Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_tetrahydrofuran.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-127886.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= 127888. 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 12-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # cam-b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=tetrahydrofuran) ---------------------------------------------------------------------- 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=20,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 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=20,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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 0.73144 -1.77154 2.56772 F -3.54452 -1.01837 1.76453 F -7.01383 -1.0726 -1.3717 O -0.86066 0.23426 -1.29415 N -2.08487 2.03427 0.68892 N 1.53323 -1.04281 0.25051 N -1.79526 2.73085 -0.43358 N -3.45346 3.74085 0.70616 N 8.59602 1.03821 -1.64372 C -1.54478 -0.23156 -0.15858 C -0.89435 -1.58978 0.24906 C -1.38629 0.79781 0.98344 C -3.02923 -0.45621 -0.47735 C -0.79969 -2.53806 -0.94983 C 0.4668 -1.4213 0.87395 C -3.95778 -0.83913 0.48484 C -3.51421 -0.29274 -1.77365 C 2.63545 -0.99795 1.07842 C -5.29682 -1.05266 0.22028 C -4.85095 -0.49594 -2.09193 C -3.07864 2.65194 1.34722 C 2.38781 -1.35788 2.37165 C -5.72147 -0.87234 -1.08493 C 3.92796 -0.57199 0.51132 C -2.64312 3.74135 -0.37687 C 5.11422 -0.63966 1.2483 C 3.97338 -0.085 -0.79825 C 6.31464 -0.22618 0.69883 C 5.17041 0.33003 -1.35622 C 6.3494 0.2632 -0.60995 C 7.59275 0.69224 -1.18317 H -1.54959 -2.02921 1.00644 H -0.32458 1.01944 1.10252 H -1.78317 0.41176 1.92086 H -0.13234 -2.11726 -1.70109 H -1.78266 -2.69582 -1.39784 H -0.40595 -3.50632 -0.63299 H -1.01755 1.19465 -1.36581 H -2.80692 -0.00629 -2.54173 H -5.98145 -1.34827 1.0046 H -5.22188 -0.36758 -3.10138 H -3.48642 2.27799 2.27565 H 3.07266 -1.39703 3.20465 H -2.67166 4.50311 -1.14253 H 5.1068 -1.02734 2.26095 H 3.05248 -0.0383 -1.36646 H 7.23086 -0.28264 1.27524 H 5.19937 0.70859 -2.37159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7497 estimate D2E/DX2 ! ! R2 R(1,22) 1.7185 estimate D2E/DX2 ! ! R3 R(2,16) 1.3567 estimate D2E/DX2 ! ! R4 R(3,23) 1.3389 estimate D2E/DX2 ! ! R5 R(4,10) 1.4052 estimate D2E/DX2 ! ! R6 R(4,38) 0.9758 estimate D2E/DX2 ! ! R7 R(5,7) 1.3524 estimate D2E/DX2 ! ! R8 R(5,12) 1.4504 estimate D2E/DX2 ! ! R9 R(5,21) 1.3426 estimate D2E/DX2 ! ! R10 R(6,15) 1.292 estimate D2E/DX2 ! ! R11 R(6,18) 1.3792 estimate D2E/DX2 ! ! R12 R(7,25) 1.3203 estimate D2E/DX2 ! ! R13 R(8,21) 1.318 estimate D2E/DX2 ! ! R14 R(8,25) 1.3526 estimate D2E/DX2 ! ! R15 R(9,31) 1.1569 estimate D2E/DX2 ! ! R16 R(10,11) 1.5601 estimate D2E/DX2 ! ! R17 R(10,12) 1.5456 estimate D2E/DX2 ! ! R18 R(10,13) 1.5348 estimate D2E/DX2 ! ! R19 R(11,14) 1.5315 estimate D2E/DX2 ! ! R20 R(11,15) 1.5072 estimate D2E/DX2 ! ! R21 R(11,32) 1.0936 estimate D2E/DX2 ! ! R22 R(12,33) 1.0911 estimate D2E/DX2 ! ! R23 R(12,34) 1.0887 estimate D2E/DX2 ! ! R24 R(13,16) 1.3909 estimate D2E/DX2 ! ! R25 R(13,17) 1.3937 estimate D2E/DX2 ! ! R26 R(14,35) 1.0894 estimate D2E/DX2 ! ! R27 R(14,36) 1.0917 estimate D2E/DX2 ! ! R28 R(14,37) 1.0922 estimate D2E/DX2 ! ! R29 R(16,19) 1.3815 estimate D2E/DX2 ! ! R30 R(17,20) 1.3891 estimate D2E/DX2 ! ! R31 R(17,39) 1.0827 estimate D2E/DX2 ! ! R32 R(18,22) 1.365 estimate D2E/DX2 ! ! R33 R(18,24) 1.4743 estimate D2E/DX2 ! ! R34 R(19,23) 1.3843 estimate D2E/DX2 ! ! R35 R(19,40) 1.0822 estimate D2E/DX2 ! ! R36 R(20,23) 1.3833 estimate D2E/DX2 ! ! R37 R(20,41) 1.0831 estimate D2E/DX2 ! ! R38 R(21,42) 1.0808 estimate D2E/DX2 ! ! R39 R(22,43) 1.0791 estimate D2E/DX2 ! ! R40 R(24,26) 1.3982 estimate D2E/DX2 ! ! R41 R(24,27) 1.3979 estimate D2E/DX2 ! ! R42 R(25,44) 1.0804 estimate D2E/DX2 ! ! R43 R(26,28) 1.3834 estimate D2E/DX2 ! ! R44 R(26,45) 1.0844 estimate D2E/DX2 ! ! R45 R(27,29) 1.3844 estimate D2E/DX2 ! ! R46 R(27,46) 1.0831 estimate D2E/DX2 ! ! R47 R(28,30) 1.3977 estimate D2E/DX2 ! ! R48 R(28,47) 1.0839 estimate D2E/DX2 ! ! R49 R(29,30) 1.3969 estimate D2E/DX2 ! ! R50 R(29,48) 1.084 estimate D2E/DX2 ! ! R51 R(30,31) 1.4348 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.2637 estimate D2E/DX2 ! ! A2 A(10,4,38) 107.8993 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.2974 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.1785 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.479 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.3029 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.7701 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.6729 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.2643 estimate D2E/DX2 ! ! A10 A(4,10,12) 109.0508 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.5826 estimate D2E/DX2 ! ! A12 A(11,10,12) 110.1204 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.2732 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.4943 estimate D2E/DX2 ! ! A15 A(10,11,14) 111.1172 estimate D2E/DX2 ! ! A16 A(10,11,15) 112.8011 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.3178 estimate D2E/DX2 ! ! A18 A(14,11,15) 109.7522 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.2911 estimate D2E/DX2 ! ! A20 A(15,11,32) 107.3894 estimate D2E/DX2 ! ! A21 A(5,12,10) 111.6134 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.5217 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.5513 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.4032 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.2637 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.4365 estimate D2E/DX2 ! ! A27 A(10,13,16) 122.8401 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.8356 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.3222 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.7872 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.7977 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.1273 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.9283 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.7618 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.3925 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.6353 estimate D2E/DX2 ! ! A37 A(1,15,11) 121.0354 estimate D2E/DX2 ! ! A38 A(6,15,11) 125.3186 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.0475 estimate D2E/DX2 ! ! A40 A(2,16,19) 117.0945 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.8579 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.0626 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.6165 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.3187 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.5279 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.6267 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.8439 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.2408 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.1034 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.6558 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5946 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.7221 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.6833 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.6159 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.7724 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.6113 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.2689 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.9914 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.7388 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.5915 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.487 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.9214 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.8079 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.3056 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.8865 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.7601 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.7455 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.494 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.8218 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.2475 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.9285 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.6712 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.6107 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.7181 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.8768 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.4425 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6803 estimate D2E/DX2 ! ! A78 A(27,29,30) 120.0074 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.3527 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.6398 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.7353 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.0231 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.2415 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9139 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9711 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.3604 estimate D2E/DX2 ! ! D2 D(22,1,15,11) 179.2313 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.2956 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.3872 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -159.6271 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -40.3907 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 81.3 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 177.9933 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 0.1903 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -57.2626 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 62.1346 estimate D2E/DX2 ! ! D12 D(7,5,12,34) -179.5689 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 120.009 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -120.5938 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -2.2973 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -0.4579 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 179.7501 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -177.9639 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 2.2441 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.3175 estimate D2E/DX2 ! ! D21 D(18,6,15,11) -179.1318 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.0821 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.5118 estimate D2E/DX2 ! ! D24 D(5,7,25,8) 0.1327 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.9029 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 0.5 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.718 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.3971 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.8372 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -50.6879 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 73.0469 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -169.5094 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -169.2347 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -45.4999 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 71.9438 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.2242 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -167.041 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -49.5972 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 67.771 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -51.6964 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -172.0805 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -174.7844 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 65.7483 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -54.6359 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -53.9733 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -173.4406 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 66.1753 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -176.0331 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 4.5155 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 66.1175 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -113.3338 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -55.1971 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 125.3516 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.1276 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.2313 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -176.1433 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -61.3288 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 178.3122 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 58.4003 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.853 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.788 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.1239 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 111.5742 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -69.6935 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -123.94 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 54.7922 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -5.2358 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 173.4965 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.3133 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.7073 estimate D2E/DX2 ! ! D71 D(17,13,16,2) 179.7877 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.2329 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.6667 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.1937 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.181 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.292 estimate D2E/DX2 ! ! D77 D(2,16,19,23) -179.9166 estimate D2E/DX2 ! ! D78 D(2,16,19,40) 0.1033 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1036 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.8764 estimate D2E/DX2 ! ! D81 D(13,17,20,23) -0.0077 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.983 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.4513 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.524 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.1908 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -179.4607 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.7454 estimate D2E/DX2 ! ! D88 D(24,18,22,43) 0.0939 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -172.9594 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 7.1128 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 7.5022 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -172.4256 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9738 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.0875 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.0463 estimate D2E/DX2 ! ! D96 D(40,19,23,20) -179.9325 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9814 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1334 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0428 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8425 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.5724 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 0.9696 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.3557 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.1023 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.619 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.3161 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.311 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.754 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.1605 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.9143 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.3046 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.4492 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.0722 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8818 estimate D2E/DX2 ! ! D115 D(46,27,29,30) -179.9941 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.0519 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.0839 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9684 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.6718 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.2128 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.1277 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.988 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.918 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0337 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 0.731444 -1.771541 2.567723 2 9 0 -3.544517 -1.018372 1.764532 3 9 0 -7.013831 -1.072602 -1.371700 4 8 0 -0.860661 0.234260 -1.294154 5 7 0 -2.084867 2.034274 0.688920 6 7 0 1.533228 -1.042811 0.250510 7 7 0 -1.795263 2.730851 -0.433580 8 7 0 -3.453455 3.740847 0.706158 9 7 0 8.596016 1.038208 -1.643717 10 6 0 -1.544783 -0.231564 -0.158580 11 6 0 -0.894351 -1.589778 0.249058 12 6 0 -1.386292 0.797805 0.983436 13 6 0 -3.029233 -0.456209 -0.477349 14 6 0 -0.799688 -2.538056 -0.949828 15 6 0 0.466802 -1.421304 0.873952 16 6 0 -3.957782 -0.839129 0.484836 17 6 0 -3.514206 -0.292740 -1.773645 18 6 0 2.635445 -0.997953 1.078420 19 6 0 -5.296823 -1.052663 0.220281 20 6 0 -4.850949 -0.495935 -2.091925 21 6 0 -3.078644 2.651943 1.347221 22 6 0 2.387810 -1.357875 2.371649 23 6 0 -5.721471 -0.872338 -1.084926 24 6 0 3.927961 -0.571987 0.511324 25 6 0 -2.643120 3.741347 -0.376874 26 6 0 5.114222 -0.639659 1.248299 27 6 0 3.973378 -0.085001 -0.798249 28 6 0 6.314637 -0.226178 0.698825 29 6 0 5.170411 0.330030 -1.356224 30 6 0 6.349399 0.263200 -0.609949 31 6 0 7.592751 0.692241 -1.183167 32 1 0 -1.549587 -2.029205 1.006439 33 1 0 -0.324577 1.019440 1.102524 34 1 0 -1.783166 0.411756 1.920857 35 1 0 -0.132335 -2.117256 -1.701092 36 1 0 -1.782658 -2.695817 -1.397838 37 1 0 -0.405947 -3.506317 -0.632992 38 1 0 -1.017551 1.194652 -1.365805 39 1 0 -2.806917 -0.006289 -2.541725 40 1 0 -5.981449 -1.348266 1.004598 41 1 0 -5.221876 -0.367577 -3.101376 42 1 0 -3.486421 2.277988 2.275653 43 1 0 3.072662 -1.397027 3.204650 44 1 0 -2.671663 4.503110 -1.142532 45 1 0 5.106797 -1.027340 2.260953 46 1 0 3.052484 -0.038299 -1.366456 47 1 0 7.230860 -0.282637 1.275239 48 1 0 5.199374 0.708593 -2.371593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415453 0.000000 3 F 8.717617 4.677075 0.000000 4 O 4.633803 4.257667 6.290898 0.000000 5 N 5.093696 3.550516 6.180091 2.944709 0.000000 6 N 2.558003 5.298713 8.699694 3.122115 4.769829 7 N 5.971901 4.684897 6.525318 2.801256 1.352441 8 N 7.166954 4.876332 6.337433 4.797914 2.187629 9 N 9.353203 12.776472 15.754264 9.497224 10.977914 10 C 3.871107 2.883810 5.664759 1.405184 2.478703 11 C 2.837685 3.105889 6.351564 2.389509 3.839865 12 C 3.687317 2.926866 6.380774 2.404431 1.450380 13 C 5.014504 2.368032 4.129991 2.417979 2.907665 14 C 3.912170 4.148647 6.398524 2.794282 5.024279 15 C 1.749732 4.128700 7.818211 3.033766 4.299566 16 C 5.215041 1.356664 3.583388 3.729494 3.435972 17 C 6.249790 3.611946 3.607925 2.747534 3.677259 18 C 2.538047 6.217966 9.955762 4.401160 5.623829 19 C 6.509015 2.335907 2.341563 4.860989 4.479449 20 C 7.382588 4.105115 2.351452 4.134250 4.667576 21 C 5.964361 3.723224 6.062216 4.212066 1.342560 22 C 1.718462 5.972969 10.123482 5.150298 5.860298 23 C 7.469305 3.588853 1.338857 4.989570 4.981949 24 C 3.985653 7.589975 11.113920 5.180800 6.555779 25 C 7.102835 5.296514 6.577758 4.039582 2.088459 26 C 4.714953 8.682378 12.415374 6.551872 7.699981 27 C 4.968332 7.997360 11.046400 4.869885 6.588272 28 C 6.087115 9.948177 13.514865 7.461157 8.698357 29 C 6.286365 9.354532 12.264721 6.032152 7.728268 30 C 6.767510 10.255250 13.451414 7.242509 8.715538 31 C 8.198593 11.647054 14.714022 8.466536 9.947967 32 H 2.776167 2.361405 6.035611 3.300094 4.110864 33 H 3.324389 3.867680 7.432667 2.578364 2.073542 34 H 3.392416 2.274217 6.356422 3.349450 2.059431 35 H 4.369029 4.986089 6.968127 2.495132 5.172982 36 H 4.785464 3.989806 5.477288 3.073464 5.178769 37 H 3.814142 4.667827 7.080451 3.825679 5.938381 38 H 5.227803 4.591518 6.410604 0.975757 2.462930 39 H 6.460849 4.484664 4.494898 2.324265 3.888743 40 H 6.905466 2.573901 2.605493 5.831905 5.169582 41 H 8.339773 5.187883 2.588425 4.759039 5.475039 42 H 5.854432 3.336257 6.080482 4.880058 2.131073 43 H 2.455043 6.782653 11.080865 6.194462 6.686017 44 H 8.044773 6.300767 7.070750 4.639590 3.129488 45 H 4.448782 8.665550 12.653373 7.059814 7.972754 46 H 4.885603 7.367771 10.119314 3.923292 5.908680 47 H 6.791889 10.811543 14.510050 8.505391 9.617412 48 H 7.107060 9.825760 12.382844 6.173321 8.011513 6 7 8 9 10 6 N 0.000000 7 N 5.078125 0.000000 8 N 6.925172 2.251376 0.000000 9 N 7.602744 10.597554 12.570438 0.000000 10 C 3.209303 2.985677 4.491197 10.327331 0.000000 11 C 2.488436 4.466035 5.930726 10.027760 1.560120 12 C 3.528264 2.431431 3.607152 10.325028 1.545613 13 C 4.657245 3.417887 4.381316 11.778799 1.534819 14 C 3.019779 5.386934 7.014941 10.077222 2.549734 15 C 1.291976 4.905810 6.484163 8.858441 2.555010 16 C 5.499781 4.273726 4.612972 12.870625 2.570152 17 C 5.489663 3.727283 4.735286 12.183833 2.547706 18 C 1.379250 5.985090 7.724604 6.861806 4.426266 19 C 6.830125 5.196483 5.158665 14.172410 3.859474 20 C 6.822301 4.743361 5.266173 13.541616 3.839069 21 C 6.010270 2.196485 1.318013 12.159257 3.596495 22 C 2.308421 6.487302 7.930397 7.772143 4.809982 23 C 7.378557 5.368643 5.443653 14.455202 4.325902 24 C 2.454475 6.675094 8.551245 5.387733 5.524091 25 C 6.381509 1.320295 1.352628 11.628845 4.127713 26 C 3.739202 7.869564 9.637834 4.827202 6.818225 27 C 2.823407 6.429559 8.488710 4.831687 5.557046 28 C 4.871319 8.706138 10.542911 3.505833 7.906052 29 C 4.206588 7.425350 9.500429 3.509834 6.844236 30 C 5.063749 8.512105 10.484375 2.591641 7.922540 31 C 6.464028 9.636006 11.613880 1.156867 9.241089 32 H 3.323876 4.979171 6.083451 10.925457 2.142150 33 H 2.903489 2.729736 4.165698 9.333765 2.155063 34 H 3.988019 3.304803 3.917679 10.992090 2.189691 35 H 2.781597 5.279778 7.151368 9.281398 2.816059 36 H 4.055192 5.511686 6.974884 11.032691 2.768553 37 H 3.257275 6.393139 7.975087 10.134575 3.499432 38 H 3.758349 1.958006 4.087758 9.618855 1.941509 39 H 5.263821 3.599952 5.000778 11.485829 2.706125 40 H 7.558593 6.019278 5.690245 15.007042 4.720594 41 H 7.571163 5.334704 5.873991 13.965498 4.711641 42 H 6.350259 3.225685 2.145777 12.762594 3.999162 43 H 3.349966 7.346617 8.673547 7.742382 5.830130 44 H 7.097811 2.100379 2.147067 11.799039 4.965396 45 H 4.100307 8.308005 9.921235 5.629173 7.122564 46 H 2.435521 5.660309 7.804160 5.653891 4.757224 47 H 5.838745 9.668095 11.430961 3.482612 8.892151 48 H 4.835645 7.534611 9.671534 3.489359 7.159956 11 12 13 14 15 11 C 0.000000 12 C 2.545952 0.000000 13 C 2.523959 2.530948 0.000000 14 C 1.531509 3.899946 3.086777 0.000000 15 C 1.507187 2.893162 3.870360 2.485419 0.000000 16 C 3.162859 3.088805 1.390910 3.862405 4.479652 17 C 3.554895 3.649493 1.393666 3.617834 4.912418 18 C 3.673902 4.405467 5.899363 4.276195 2.219019 19 C 4.435209 4.393050 2.446305 4.878501 5.812276 20 C 4.725607 4.809933 2.434560 4.678393 6.158832 21 C 4.895845 2.536577 3.604456 6.116058 5.420841 22 C 3.915578 4.562668 6.186610 4.752387 2.436676 23 C 5.059182 5.085398 2.791139 5.197770 6.514084 24 C 4.935522 5.508222 7.028046 5.324571 3.582242 25 C 5.645430 3.477715 4.216474 6.569431 6.155416 26 C 6.164751 6.662818 8.326306 6.588627 4.727538 27 C 5.201537 5.716626 7.019782 5.368670 4.108289 28 C 7.350592 7.773921 9.420414 7.660056 5.971279 29 C 6.560787 6.977333 8.284006 6.635748 5.492248 30 C 7.526177 7.916160 9.407118 7.685831 6.296385 31 C 8.904481 9.237344 10.707178 8.995682 7.712196 32 H 1.093644 2.831816 2.620171 2.155982 2.110195 33 H 2.803759 1.091120 3.462471 4.134448 2.575996 34 H 2.755185 1.088715 2.838563 4.231956 3.085203 35 H 2.159163 4.156523 3.556493 1.089417 2.733892 36 H 2.173632 4.246524 2.723434 1.091710 3.441727 37 H 2.165565 4.700998 4.026042 1.092221 2.716588 38 H 3.221182 2.410890 2.749829 3.762128 3.750072 39 H 3.735481 3.884778 2.124500 3.601798 4.938254 40 H 5.148566 5.071640 3.421624 5.664453 6.449988 41 H 5.607732 5.723243 3.420681 5.375489 7.019589 42 H 5.077945 2.875988 3.906901 6.388782 5.592629 43 H 4.950744 5.443652 7.188559 5.792817 3.496176 44 H 6.497588 4.461077 5.016490 7.288309 7.001061 45 H 6.354356 6.864649 8.603457 6.890424 4.858861 46 H 4.538114 5.091541 6.160555 4.611030 3.690241 47 H 8.293414 8.689523 10.410149 8.632933 6.870959 48 H 7.020243 7.391561 8.523784 6.967847 6.121051 16 17 18 19 20 16 C 0.000000 17 C 2.365594 0.000000 18 C 6.621798 6.815410 0.000000 19 C 1.381527 2.780458 7.978739 0.000000 20 C 2.748677 1.389054 8.145502 2.419720 0.000000 21 C 3.701915 4.312850 6.785632 4.462557 4.987778 22 C 6.640459 7.290526 1.365030 7.985933 8.547869 23 C 2.361325 2.383755 8.633301 1.384344 1.383306 24 C 7.890311 7.790052 1.474328 9.241883 9.157071 25 C 4.842689 4.357019 7.241691 5.511920 5.076462 26 C 9.106257 9.148894 2.510293 10.469826 10.511060 27 C 8.069592 7.553706 2.478998 9.376055 8.928114 28 C 10.292915 10.135270 3.778384 11.650669 11.512227 29 C 9.385113 8.716918 3.757271 10.675214 10.082219 30 C 10.423611 9.947561 4.270193 11.749692 11.323442 31 C 11.770393 11.166170 5.704946 13.082640 12.533287 32 H 2.736376 3.821506 4.310818 3.951387 4.780143 33 H 4.127468 4.490868 3.582204 5.458497 5.743597 34 H 2.890644 4.140309 4.713926 4.169205 5.132019 35 H 4.587585 3.843329 4.079109 5.612216 5.004673 36 H 3.423874 2.985677 5.341744 4.203287 3.838704 37 H 4.580280 4.614048 4.297777 5.537974 5.563176 38 H 4.025680 2.934613 4.911836 5.087068 4.252091 39 H 3.343379 1.082709 6.611214 3.863057 2.149451 40 H 2.150489 3.862649 8.624328 1.082242 3.404843 41 H 3.831607 2.164395 8.922195 3.392398 1.083076 42 H 3.625690 4.796481 7.045736 4.312232 5.350918 43 H 7.558821 8.330048 2.207096 8.892318 9.573363 44 H 5.730789 4.910026 7.959882 6.294072 5.535439 45 H 9.238864 9.546691 2.739859 10.601900 10.880563 46 H 7.294686 6.584221 2.659375 8.559065 7.949842 47 H 11.230322 11.169254 4.654917 12.595583 12.544058 48 H 9.716385 8.791285 4.624783 10.953994 10.126110 21 22 23 24 25 21 C 0.000000 22 C 6.856399 0.000000 23 C 5.031941 8.828595 0.000000 24 C 7.757897 2.539782 9.785181 0.000000 25 C 2.085422 7.672464 5.591393 7.910300 0.000000 26 C 8.829920 3.034975 11.086493 1.398187 9.055979 27 C 7.862882 3.765964 9.730991 1.397927 7.654838 28 C 9.845696 4.415773 12.184711 2.418876 9.855952 29 C 8.985923 4.948629 10.961404 2.417654 8.581811 30 C 9.920917 5.216512 12.133464 2.796096 9.644544 31 C 11.141004 6.628054 13.406195 4.230870 10.710752 32 H 4.936324 4.221087 4.807990 5.689653 6.033957 33 H 3.210892 3.823526 6.122926 4.578890 3.869501 34 H 2.650615 4.553224 5.117995 5.964185 4.135851 35 H 6.381082 4.849228 5.759160 4.875310 6.510056 36 H 6.149265 5.778575 4.351694 6.384882 6.574180 37 H 6.999194 4.631279 5.949528 5.357472 7.589412 38 H 3.705713 5.663960 5.145698 5.576981 3.179012 39 H 4.718467 7.276896 3.371488 7.416179 4.331072 40 H 4.954325 8.480178 2.158751 9.952002 6.241560 41 H 5.788001 9.425604 2.137861 9.839355 5.563825 42 H 1.080792 6.909074 5.119911 8.136847 3.144595 43 H 7.594917 1.079095 9.798599 2.943847 8.479408 44 H 3.129109 8.502875 6.180622 8.488044 1.080430 45 H 9.020725 2.741240 11.334475 2.158287 9.474161 46 H 7.224415 4.019515 8.818002 2.139472 6.906873 47 H 10.719273 5.080687 13.178809 3.402416 10.789690 48 H 9.280720 5.888423 11.109442 3.401115 8.641829 26 27 28 29 30 26 C 0.000000 27 C 2.407806 0.000000 28 C 1.383432 2.782563 0.000000 29 C 2.779747 1.384368 2.416991 0.000000 30 C 2.407053 2.408771 1.397708 1.396927 0.000000 31 C 3.718749 3.721845 2.453357 2.455377 1.434775 32 H 6.811438 6.126987 8.074129 7.503768 8.382232 33 H 5.688092 4.827540 6.767104 6.059342 6.931552 34 H 7.009406 6.385774 8.214301 7.687534 8.518548 35 H 6.197464 4.669268 7.134369 5.850407 6.990711 36 H 7.667906 6.348844 8.721313 7.583050 8.689471 37 H 6.498404 5.559784 7.596005 6.807084 7.735922 38 H 6.913529 5.183532 7.748705 6.248083 7.463972 39 H 8.803970 7.001307 9.682575 8.071944 9.361758 40 H 11.120946 10.195326 12.350964 11.521898 12.540072 41 H 11.217336 9.483509 12.147125 10.560864 11.853248 42 H 9.139977 8.407211 10.238065 9.587795 10.446503 43 H 2.927265 4.307656 4.261508 5.308940 5.295708 44 H 9.632453 8.082442 10.320385 8.885853 9.981986 45 H 1.084352 3.395785 2.130958 3.863997 3.384026 46 H 3.383688 1.083091 3.865531 2.149741 3.396005 47 H 2.146706 3.866471 1.083930 3.397854 2.151475 48 H 3.863761 2.146688 3.397804 1.084031 2.150424 31 32 33 34 35 31 C 0.000000 32 H 9.786878 0.000000 33 H 8.247153 3.286962 0.000000 34 H 9.880357 2.617061 1.779447 0.000000 35 H 8.236411 3.057300 4.211423 4.715894 0.000000 36 H 9.971124 2.505841 4.709665 4.546509 1.774898 37 H 9.050401 2.485459 4.847795 4.875466 1.773469 38 H 8.626881 4.037804 2.569739 3.464281 3.444526 39 H 10.511266 4.273469 4.527105 4.597550 3.509449 40 H 13.899960 4.483869 6.133174 4.643575 6.490319 41 H 13.000669 5.755072 6.601525 6.136360 5.561079 42 H 11.714354 4.890209 3.599643 2.551427 6.810475 43 H 6.636956 5.157225 4.668991 5.338435 5.903985 44 H 10.949090 6.967659 4.762882 5.187770 7.112624 45 H 4.582454 6.847261 5.918707 7.046861 6.658395 46 H 4.602316 5.547377 4.314999 5.864511 3.817999 47 H 2.669291 8.956506 7.668759 9.063756 8.151136 48 H 2.672242 8.028394 6.533005 8.201774 6.071418 36 37 38 39 40 36 H 0.000000 37 H 1.771224 0.000000 38 H 3.965118 4.796893 0.000000 39 H 3.096957 4.653828 2.454970 0.000000 40 H 5.021697 6.198799 6.060159 4.945196 0.000000 41 H 4.488982 6.256020 4.809274 2.505148 4.289257 42 H 6.413742 7.169918 4.530911 5.374642 4.581535 43 H 6.814975 5.592613 6.658506 8.338131 9.317700 44 H 7.258103 8.339306 3.705649 4.723422 7.057156 45 H 7.977165 6.701536 7.456424 9.313170 11.163809 46 H 5.517426 4.952359 4.252688 5.976191 9.431323 47 H 9.706301 8.506132 8.785999 10.742558 13.257976 48 H 7.828600 7.225498 6.316488 8.039944 11.859179 41 42 43 44 45 41 H 0.000000 42 H 6.238851 0.000000 43 H 10.470200 7.575641 0.000000 44 H 5.836459 4.159205 9.311653 0.000000 45 H 11.656386 9.206998 2.272650 10.132819 0.000000 46 H 8.460698 7.835013 4.768811 7.310294 4.284449 47 H 13.199720 11.064255 4.717531 11.260948 2.457205 48 H 10.502056 9.975116 6.328588 8.823955 4.947981 46 47 48 46 H 0.000000 47 H 4.949452 0.000000 48 H 2.485414 4.290554 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2750575 0.0631035 0.0598979 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3098.0604356008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-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=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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= 41649228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3481 3058. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1446 728. Error on total polarization charges = 0.00970 SCF Done: E(RCAM-B3LYP) = -1794.77485008 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99657 -24.80026 -24.78999 -19.22361 -14.51050 Alpha occ. eigenvalues -- -14.44864 -14.41562 -14.41545 -14.40950 -10.36382 Alpha occ. eigenvalues -- -10.36032 -10.34744 -10.33965 -10.33819 -10.32092 Alpha occ. eigenvalues -- -10.31767 -10.31274 -10.31056 -10.31012 -10.30134 Alpha occ. eigenvalues -- -10.29497 -10.28998 -10.28880 -10.28762 -10.28331 Alpha occ. eigenvalues -- -10.28135 -10.28085 -10.28064 -10.27582 -10.27470 Alpha occ. eigenvalues -- -10.25185 -8.05898 -6.02381 -6.01997 -6.01708 Alpha occ. eigenvalues -- -1.31647 -1.31161 -1.18261 -1.11987 -1.06359 Alpha occ. eigenvalues -- -1.00127 -0.99750 -0.96561 -0.96436 -0.93918 Alpha occ. eigenvalues -- -0.91011 -0.89189 -0.88180 -0.85499 -0.84783 Alpha occ. eigenvalues -- -0.84714 -0.82757 -0.81030 -0.75252 -0.73470 Alpha occ. eigenvalues -- -0.71742 -0.71648 -0.71535 -0.70310 -0.68399 Alpha occ. eigenvalues -- -0.67718 -0.66360 -0.64015 -0.63477 -0.62214 Alpha occ. eigenvalues -- -0.61529 -0.61084 -0.59365 -0.59015 -0.57134 Alpha occ. eigenvalues -- -0.56628 -0.55903 -0.55071 -0.54630 -0.54065 Alpha occ. eigenvalues -- -0.53633 -0.52887 -0.52095 -0.51741 -0.51172 Alpha occ. eigenvalues -- -0.50771 -0.50436 -0.50229 -0.49881 -0.49402 Alpha occ. eigenvalues -- -0.48329 -0.47296 -0.46952 -0.46010 -0.45572 Alpha occ. eigenvalues -- -0.44449 -0.44232 -0.43812 -0.43333 -0.43040 Alpha occ. eigenvalues -- -0.42876 -0.42642 -0.42324 -0.41891 -0.41213 Alpha occ. eigenvalues -- -0.40117 -0.39055 -0.36708 -0.35971 -0.35587 Alpha occ. eigenvalues -- -0.35480 -0.34249 -0.33706 -0.33320 -0.32635 Alpha occ. eigenvalues -- -0.32051 -0.30484 -0.28100 Alpha virt. eigenvalues -- -0.02029 0.01760 0.03060 0.03412 0.04183 Alpha virt. eigenvalues -- 0.04769 0.06120 0.08830 0.09132 0.09737 Alpha virt. eigenvalues -- 0.13048 0.13487 0.14633 0.15399 0.16344 Alpha virt. eigenvalues -- 0.16896 0.17178 0.17860 0.18638 0.19444 Alpha virt. eigenvalues -- 0.19647 0.19856 0.19888 0.20527 0.21556 Alpha virt. eigenvalues -- 0.21857 0.22048 0.22453 0.23352 0.23725 Alpha virt. eigenvalues -- 0.24305 0.24775 0.25300 0.25815 0.26225 Alpha virt. eigenvalues -- 0.26521 0.27246 0.27847 0.28812 0.29947 Alpha virt. eigenvalues -- 0.30413 0.30985 0.31389 0.32363 0.32998 Alpha virt. eigenvalues -- 0.34317 0.35200 0.35643 0.35795 0.37536 Alpha virt. eigenvalues -- 0.38226 0.38502 0.39849 0.40713 0.41942 Alpha virt. eigenvalues -- 0.42784 0.43524 0.44093 0.45743 0.46135 Alpha virt. eigenvalues -- 0.48638 0.49278 0.50017 0.50611 0.53624 Alpha virt. eigenvalues -- 0.54149 0.54995 0.55339 0.56141 0.57144 Alpha virt. eigenvalues -- 0.57260 0.57489 0.57805 0.58363 0.59546 Alpha virt. eigenvalues -- 0.59560 0.59881 0.60215 0.60531 0.61758 Alpha virt. eigenvalues -- 0.61864 0.62401 0.62593 0.63606 0.63894 Alpha virt. eigenvalues -- 0.63926 0.64003 0.64653 0.65052 0.65657 Alpha virt. eigenvalues -- 0.66054 0.66277 0.67075 0.67696 0.67915 Alpha virt. eigenvalues -- 0.68716 0.70326 0.70561 0.70800 0.70894 Alpha virt. eigenvalues -- 0.71233 0.71703 0.71985 0.72191 0.73243 Alpha virt. eigenvalues -- 0.73942 0.75308 0.76147 0.76630 0.77847 Alpha virt. eigenvalues -- 0.78179 0.79091 0.79884 0.80050 0.81094 Alpha virt. eigenvalues -- 0.82126 0.82952 0.83576 0.83836 0.84262 Alpha virt. eigenvalues -- 0.84502 0.85158 0.85310 0.85996 0.86376 Alpha virt. eigenvalues -- 0.86951 0.87660 0.87840 0.88217 0.88692 Alpha virt. eigenvalues -- 0.89096 0.89451 0.89781 0.90927 0.91574 Alpha virt. eigenvalues -- 0.92172 0.92440 0.93177 0.93484 0.93730 Alpha virt. eigenvalues -- 0.94494 0.94933 0.95631 0.95972 0.97079 Alpha virt. eigenvalues -- 0.98173 0.99103 0.99648 1.00469 1.01082 Alpha virt. eigenvalues -- 1.01228 1.01748 1.03105 1.03970 1.04286 Alpha virt. eigenvalues -- 1.05057 1.05605 1.06205 1.07487 1.08519 Alpha virt. eigenvalues -- 1.09371 1.10833 1.11072 1.12903 1.14628 Alpha virt. eigenvalues -- 1.16219 1.17657 1.18459 1.19352 1.19934 Alpha virt. eigenvalues -- 1.20952 1.21438 1.22543 1.22983 1.23762 Alpha virt. eigenvalues -- 1.24699 1.25535 1.27217 1.27822 1.28591 Alpha virt. eigenvalues -- 1.29075 1.29634 1.31722 1.32388 1.33619 Alpha virt. eigenvalues -- 1.34387 1.34506 1.36344 1.36974 1.38462 Alpha virt. eigenvalues -- 1.38906 1.40063 1.41024 1.41876 1.42499 Alpha virt. eigenvalues -- 1.42699 1.43712 1.43961 1.44426 1.44808 Alpha virt. eigenvalues -- 1.45277 1.45551 1.46067 1.47131 1.47671 Alpha virt. eigenvalues -- 1.48946 1.49847 1.50309 1.50939 1.51738 Alpha virt. eigenvalues -- 1.52673 1.54217 1.54632 1.55668 1.56781 Alpha virt. eigenvalues -- 1.57951 1.58334 1.59230 1.59745 1.61328 Alpha virt. eigenvalues -- 1.63014 1.64902 1.66463 1.69019 1.69960 Alpha virt. eigenvalues -- 1.71324 1.72637 1.74358 1.75016 1.76930 Alpha virt. eigenvalues -- 1.78756 1.79852 1.81400 1.82220 1.82498 Alpha virt. eigenvalues -- 1.83240 1.83714 1.84561 1.85054 1.86567 Alpha virt. eigenvalues -- 1.87131 1.87417 1.87923 1.88492 1.88697 Alpha virt. eigenvalues -- 1.88959 1.89977 1.91875 1.92448 1.93030 Alpha virt. eigenvalues -- 1.94091 1.94975 1.95783 1.96816 1.98198 Alpha virt. eigenvalues -- 1.98645 1.99134 1.99327 2.00432 2.00479 Alpha virt. eigenvalues -- 2.01106 2.01151 2.02057 2.02791 2.03611 Alpha virt. eigenvalues -- 2.04107 2.04735 2.04973 2.05163 2.06878 Alpha virt. eigenvalues -- 2.07646 2.08055 2.09206 2.10620 2.12162 Alpha virt. eigenvalues -- 2.12503 2.13223 2.13656 2.14103 2.15318 Alpha virt. eigenvalues -- 2.15803 2.16838 2.17613 2.18225 2.19036 Alpha virt. eigenvalues -- 2.19447 2.20038 2.21585 2.22442 2.23243 Alpha virt. eigenvalues -- 2.24231 2.25205 2.27084 2.28366 2.29507 Alpha virt. eigenvalues -- 2.30157 2.31124 2.31729 2.32492 2.33090 Alpha virt. eigenvalues -- 2.34253 2.34529 2.34866 2.35360 2.37139 Alpha virt. eigenvalues -- 2.37311 2.38177 2.38240 2.39504 2.40238 Alpha virt. eigenvalues -- 2.41954 2.42472 2.42828 2.44251 2.44932 Alpha virt. eigenvalues -- 2.45716 2.47056 2.47296 2.48072 2.48520 Alpha virt. eigenvalues -- 2.49199 2.51233 2.52379 2.52834 2.53769 Alpha virt. eigenvalues -- 2.54924 2.55859 2.56108 2.56904 2.57165 Alpha virt. eigenvalues -- 2.57970 2.59643 2.60709 2.60958 2.62881 Alpha virt. eigenvalues -- 2.63838 2.64202 2.64933 2.65469 2.65801 Alpha virt. eigenvalues -- 2.66187 2.66908 2.67478 2.68361 2.68905 Alpha virt. eigenvalues -- 2.69072 2.71203 2.72668 2.73348 2.73714 Alpha virt. eigenvalues -- 2.74724 2.75671 2.75961 2.76856 2.77004 Alpha virt. eigenvalues -- 2.79189 2.79945 2.82057 2.82916 2.83664 Alpha virt. eigenvalues -- 2.84289 2.85555 2.86638 2.87497 2.89453 Alpha virt. eigenvalues -- 2.90494 2.91290 2.91768 2.93907 2.96195 Alpha virt. eigenvalues -- 2.97031 2.98777 2.98855 3.00864 3.01970 Alpha virt. eigenvalues -- 3.03728 3.05488 3.08741 3.11665 3.12221 Alpha virt. eigenvalues -- 3.13512 3.14065 3.16050 3.17608 3.19555 Alpha virt. eigenvalues -- 3.20935 3.25586 3.26302 3.27131 3.27385 Alpha virt. eigenvalues -- 3.31070 3.32547 3.33567 3.37695 3.39064 Alpha virt. eigenvalues -- 3.43363 3.43484 3.46171 3.47857 3.52744 Alpha virt. eigenvalues -- 3.54084 3.54745 3.55312 3.56979 3.59408 Alpha virt. eigenvalues -- 3.61197 3.62805 3.64208 3.85197 3.86258 Alpha virt. eigenvalues -- 3.91654 4.02445 4.08774 4.11598 4.13435 Alpha virt. eigenvalues -- 4.14609 4.15799 4.20097 4.20561 4.21276 Alpha virt. eigenvalues -- 4.23305 4.24952 4.28361 4.34184 4.37922 Alpha virt. eigenvalues -- 4.41847 4.42957 4.47358 4.48854 4.49281 Alpha virt. eigenvalues -- 4.50004 4.54393 4.58997 4.65192 4.70149 Alpha virt. eigenvalues -- 4.70339 4.82338 4.92703 4.97787 5.37252 Alpha virt. eigenvalues -- 5.75437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.375123 -0.000073 -0.000000 -0.000003 0.000027 -0.087822 2 F -0.000073 9.096613 -0.000001 0.000016 -0.000609 -0.000001 3 F -0.000000 -0.000001 9.070903 0.000000 -0.000000 -0.000000 4 O -0.000003 0.000016 0.000000 8.221844 -0.005422 0.003476 5 N 0.000027 -0.000609 -0.000000 -0.005422 6.690732 0.000017 6 N -0.087822 -0.000001 -0.000000 0.003476 0.000017 6.861636 7 N -0.000001 -0.000004 -0.000000 -0.018113 0.272116 0.000002 8 N 0.000000 0.000003 -0.000000 -0.000015 -0.076282 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002021 0.001435 0.000000 0.227524 -0.036500 -0.002915 11 C -0.059448 -0.006819 -0.000000 -0.061477 0.003525 -0.061227 12 C 0.002590 -0.004252 -0.000000 -0.042297 0.241610 -0.004220 13 C -0.000164 -0.060942 0.000021 -0.054781 -0.008199 0.000071 14 C 0.002849 0.000100 -0.000000 -0.004271 -0.000077 -0.006789 15 C 0.306779 -0.000025 0.000000 -0.003708 0.000332 0.463160 16 C -0.000075 0.280440 0.003396 0.003187 -0.000295 -0.000001 17 C 0.000004 0.002899 0.003162 -0.007270 0.000872 0.000001 18 C -0.075215 -0.000000 -0.000000 0.000325 -0.000005 0.429731 19 C -0.000001 -0.039026 -0.039796 -0.000052 -0.000030 0.000000 20 C -0.000000 -0.000012 -0.043204 0.000989 0.000001 0.000000 21 C -0.000002 0.000107 0.000000 -0.000212 0.401344 -0.000000 22 C 0.312381 0.000000 0.000000 -0.000011 -0.000000 -0.112072 23 C -0.000000 0.002480 0.301099 -0.000014 0.000013 0.000000 24 C 0.004179 -0.000000 -0.000000 0.000018 -0.000000 -0.064998 25 C 0.000000 -0.000000 0.000000 0.000237 -0.108608 -0.000000 26 C 0.000254 0.000000 0.000000 0.000000 0.000000 0.005091 27 C 0.000144 -0.000000 0.000000 -0.000091 0.000000 -0.010062 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000114 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000857 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 -0.001573 0.014203 0.000000 0.003287 -0.000005 0.003977 33 H -0.001547 0.000174 0.000000 -0.000718 -0.036630 0.002690 34 H 0.001549 0.013591 0.000000 0.003537 -0.032965 0.000185 35 H 0.000246 -0.000002 -0.000000 0.008177 -0.000002 0.007532 36 H -0.000182 0.000006 0.000000 -0.000433 -0.000001 0.000295 37 H 0.001177 -0.000000 0.000000 0.000245 0.000001 -0.000415 38 H 0.000011 0.000001 0.000000 0.289710 -0.008187 0.000027 39 H 0.000000 -0.000019 -0.000021 0.021293 0.000055 -0.000000 40 H 0.000000 -0.000572 -0.001854 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001176 0.000003 -0.000001 0.000000 42 H -0.000000 0.000459 0.000000 0.000001 -0.042337 -0.000000 43 H -0.029690 0.000000 -0.000000 -0.000000 0.000000 0.004346 44 H 0.000000 -0.000000 0.000000 0.000004 0.005015 -0.000000 45 H -0.000006 0.000000 0.000000 0.000000 -0.000000 -0.000002 46 H 0.000142 -0.000000 -0.000000 0.000402 -0.000000 0.018680 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000001 0.000000 -0.000000 -0.002021 -0.059448 0.002590 2 F -0.000004 0.000003 0.000000 0.001435 -0.006819 -0.004252 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018113 -0.000015 -0.000000 0.227524 -0.061477 -0.042297 5 N 0.272116 -0.076282 0.000000 -0.036500 0.003525 0.241610 6 N 0.000002 0.000000 -0.000000 -0.002915 -0.061227 -0.004220 7 N 6.794476 -0.063716 -0.000000 -0.000189 0.000006 -0.054888 8 N -0.063716 6.706022 0.000000 -0.000153 0.000001 0.005091 9 N -0.000000 0.000000 6.654494 -0.000000 0.000000 0.000000 10 C -0.000189 -0.000153 -0.000000 4.899831 0.356215 0.341840 11 C 0.000006 0.000001 0.000000 0.356215 5.077389 -0.049590 12 C -0.054888 0.005091 0.000000 0.341840 -0.049590 5.004224 13 C -0.001079 -0.000393 -0.000000 0.277393 -0.062863 -0.063259 14 C -0.000001 -0.000000 -0.000000 -0.039605 0.363654 0.005009 15 C -0.000017 -0.000000 0.000000 -0.035192 0.320609 -0.008290 16 C -0.000008 -0.000067 0.000000 -0.052699 -0.000308 -0.005391 17 C 0.000680 -0.000079 -0.000000 -0.041140 -0.003399 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-0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000184 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 -0.000034 -0.000000 0.000008 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 -0.000120 -0.000000 -0.000000 0.000000 0.000000 43 H 0.501749 -0.000000 0.001808 -0.000011 -0.000001 0.000000 44 H -0.000000 0.531111 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001808 -0.000000 0.578414 -0.000138 -0.004811 0.000015 46 H -0.000011 -0.000000 -0.000138 0.558934 0.000014 -0.004780 47 H -0.000001 0.000000 -0.004811 0.000014 0.559822 -0.000142 48 H 0.000000 0.000000 0.000015 -0.004780 -0.000142 0.561251 Mulliken charges: 1 1 S 0.250353 2 F -0.300172 3 F -0.292530 4 O -0.585386 5 N -0.259505 6 N -0.451124 7 N -0.318469 8 N -0.487531 9 N -0.493486 10 C 0.246952 11 C -0.099523 12 C -0.075404 13 C 0.020819 14 C -0.311008 15 C 0.059183 16 C 0.313029 17 C -0.127535 18 C 0.248197 19 C -0.196485 20 C -0.148896 21 C 0.275444 22 C -0.342190 23 C 0.349094 24 C 0.090529 25 C 0.220742 26 C -0.136704 27 C -0.127421 28 C -0.095777 29 C -0.090255 30 C 0.081185 31 C 0.230724 32 H 0.124695 33 H 0.167531 34 H 0.154448 35 H 0.138182 36 H 0.115746 37 H 0.115415 38 H 0.336461 39 H 0.129270 40 H 0.140820 41 H 0.127986 42 H 0.167786 43 H 0.167144 44 H 0.143641 45 H 0.120491 46 H 0.133180 47 H 0.135626 48 H 0.134726 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.250353 2 F -0.300172 3 F -0.292530 4 O -0.248925 5 N -0.259505 6 N -0.451124 7 N -0.318469 8 N -0.487531 9 N -0.493486 10 C 0.246952 11 C 0.025172 12 C 0.246575 13 C 0.020819 14 C 0.058336 15 C 0.059183 16 C 0.313029 17 C 0.001735 18 C 0.248197 19 C -0.055665 20 C -0.020910 21 C 0.443230 22 C -0.175046 23 C 0.349094 24 C 0.090529 25 C 0.364382 26 C -0.016212 27 C 0.005759 28 C 0.039849 29 C 0.044471 30 C 0.081185 31 C 0.230724 Electronic spatial extent (au): = 17303.4924 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9371 Y= -3.2444 Z= 5.1022 Tot= 7.8060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -248.8000 YY= -190.6300 ZZ= -167.6571 XY= -5.8697 XZ= 25.1361 YZ= -5.6332 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4376 YY= 11.7323 ZZ= 34.7053 XY= -5.8697 XZ= 25.1361 YZ= -5.6332 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -586.3859 YYY= 9.0210 ZZZ= -39.9572 XYY= 13.1270 XXY= -145.7578 XXZ= 215.7061 XZZ= -27.8415 YZZ= 15.0841 YYZ= -36.3696 XYZ= 23.0666 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25208.2883 YYYY= -3030.3727 ZZZZ= -1940.9941 XXXY= -790.8953 XXXZ= 1575.3652 YYYX= 343.1053 YYYZ= 58.9173 ZZZX= 24.3524 ZZZY= 164.5428 XXYY= -3876.3865 XXZZ= -3366.4101 YYZZ= -815.3105 XXYZ= 105.1015 YYXZ= 58.0292 ZZXY= -50.4746 N-N= 3.098060435601D+03 E-N=-1.039658029781D+04 KE= 1.781633361474D+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 0.000986112 0.000474695 -0.001169233 2 9 -0.000309906 -0.000073458 -0.001330510 3 9 -0.002132090 -0.000278768 -0.000558552 4 8 0.001337854 0.001165467 -0.001780393 5 7 -0.001764996 0.001057687 0.000932315 6 7 0.000727605 0.000359078 -0.001506648 7 7 -0.000636247 0.001163115 0.000185465 8 7 -0.000278500 0.001219098 -0.001029590 9 7 0.001113148 0.000396441 -0.000530629 10 6 -0.001294553 -0.000728258 0.002023766 11 6 -0.000382122 0.000016594 0.000371788 12 6 0.000156172 -0.001047105 0.000579519 13 6 0.000229420 0.000109523 -0.000513189 14 6 -0.000208204 -0.000056081 0.000391067 15 6 -0.001575195 -0.000750024 0.002015415 16 6 0.000272886 -0.000259150 0.001571374 17 6 0.000491591 -0.000014274 0.000259954 18 6 0.000210224 -0.000066987 0.000639492 19 6 -0.000575067 -0.000066499 -0.000065301 20 6 -0.000883248 0.000041288 -0.000686618 21 6 0.001442528 -0.003920073 0.002266848 22 6 0.000015304 -0.000165169 0.000018217 23 6 0.003177733 0.000364221 0.000950906 24 6 -0.000488087 -0.000032525 0.000160266 25 6 0.001072077 0.001015532 -0.002510581 26 6 0.000440262 -0.000383422 0.001037743 27 6 0.000366119 0.000096731 -0.000170489 28 6 0.001069661 -0.000055755 0.000630619 29 6 -0.000176880 0.000598473 -0.001804268 30 6 -0.000344740 -0.000129242 0.000184304 31 6 -0.001896499 -0.000607988 0.000744003 32 1 0.000334201 0.000031068 -0.000438080 33 1 -0.000311874 0.000312837 0.000399270 34 1 0.000280734 0.000280863 -0.000203312 35 1 -0.000055434 -0.000448823 -0.000330080 36 1 0.000101004 -0.000040338 -0.000026471 37 1 -0.000098280 0.000103180 -0.000014347 38 1 -0.000713378 -0.000050520 -0.000205102 39 1 -0.000551312 0.000122627 -0.000311821 40 1 0.000068784 -0.000017132 0.000211505 41 1 0.000254313 0.000057009 -0.000199844 42 1 0.000266426 -0.000061839 0.000015339 43 1 0.000005365 -0.000089889 0.000270754 44 1 0.000082711 0.000072569 -0.000260862 45 1 0.000156165 0.000204925 -0.000253114 46 1 0.000715155 0.000310360 -0.000326651 47 1 -0.000328989 -0.000185124 0.000387056 48 1 -0.000367952 -0.000044937 -0.000021304 ------------------------------------------------------------------- Cartesian Forces: Max 0.003920073 RMS 0.000867119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003275803 RMS 0.000551462 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 0.00305 0.00349 0.00671 Eigenvalues --- 0.01025 0.01106 0.01239 0.01399 0.01623 Eigenvalues --- 0.01629 0.01629 0.01661 0.01695 0.01804 Eigenvalues --- 0.02014 0.02118 0.02124 0.02175 0.02181 Eigenvalues --- 0.02196 0.02208 0.02211 0.02211 0.02223 Eigenvalues --- 0.02237 0.02243 0.02263 0.02268 0.02270 Eigenvalues --- 0.02283 0.02303 0.02305 0.02317 0.02399 Eigenvalues --- 0.02506 0.02556 0.02587 0.03790 0.04338 Eigenvalues --- 0.04783 0.04983 0.05417 0.05606 0.05697 Eigenvalues --- 0.05785 0.06235 0.06931 0.09345 0.12723 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 0.16511 Eigenvalues --- 0.16840 0.17000 0.18279 0.22000 0.22028 Eigenvalues --- 0.22377 0.22968 0.23134 0.23506 0.23681 Eigenvalues --- 0.23974 0.24000 0.24618 0.24977 0.24996 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26808 0.28027 0.28983 Eigenvalues --- 0.29285 0.29959 0.31635 0.33045 0.34395 Eigenvalues --- 0.34557 0.34616 0.34684 0.34880 0.34962 Eigenvalues --- 0.35227 0.35474 0.35512 0.35524 0.35623 Eigenvalues --- 0.35625 0.35669 0.35725 0.35899 0.35942 Eigenvalues --- 0.36104 0.38195 0.40311 0.42134 0.42748 Eigenvalues --- 0.43228 0.43507 0.44772 0.45984 0.46028 Eigenvalues --- 0.47071 0.47088 0.47483 0.47707 0.47759 Eigenvalues --- 0.48089 0.48400 0.48597 0.49759 0.51762 Eigenvalues --- 0.52218 0.53628 0.55027 0.57462 0.58747 Eigenvalues --- 0.61812 0.66464 1.29866 RFO step: Lambda=-5.29593983D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07156557 RMS(Int)= 0.00150147 Iteration 2 RMS(Cart)= 0.00281828 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000526 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30651 -0.00082 0.00000 -0.00260 -0.00260 3.30391 R2 3.24742 -0.00078 0.00000 -0.00269 -0.00270 3.24473 R3 2.56372 -0.00134 0.00000 -0.00250 -0.00250 2.56123 R4 2.53007 0.00222 0.00000 0.00386 0.00386 2.53393 R5 2.65541 0.00228 0.00000 0.00508 0.00508 2.66050 R6 1.84391 0.00008 0.00000 0.00015 0.00015 1.84406 R7 2.55574 0.00154 0.00000 0.00252 0.00252 2.55826 R8 2.74082 0.00047 0.00000 0.00122 0.00122 2.74204 R9 2.53707 -0.00199 0.00000 -0.00360 -0.00360 2.53347 R10 2.44148 0.00213 0.00000 0.00325 0.00325 2.44473 R11 2.60640 0.00134 0.00000 0.00289 0.00289 2.60930 R12 2.49500 -0.00081 0.00000 -0.00136 -0.00136 2.49363 R13 2.49068 0.00328 0.00000 0.00544 0.00544 2.49613 R14 2.55610 0.00127 0.00000 0.00257 0.00257 2.55866 R15 2.18616 0.00129 0.00000 0.00100 0.00100 2.18716 R16 2.94820 0.00061 0.00000 0.00229 0.00229 2.95049 R17 2.92079 0.00036 0.00000 0.00128 0.00128 2.92207 R18 2.90039 0.00010 0.00000 0.00034 0.00034 2.90073 R19 2.89413 0.00024 0.00000 0.00081 0.00081 2.89494 R20 2.84817 0.00069 0.00000 0.00217 0.00217 2.85035 R21 2.06669 -0.00052 0.00000 -0.00150 -0.00150 2.06519 R22 2.06192 -0.00020 0.00000 -0.00057 -0.00057 2.06135 R23 2.05737 -0.00038 0.00000 -0.00108 -0.00108 2.05629 R24 2.62844 0.00031 0.00000 0.00067 0.00067 2.62911 R25 2.63365 0.00047 0.00000 0.00105 0.00105 2.63469 R26 2.05870 0.00002 0.00000 0.00005 0.00005 2.05875 R27 2.06303 -0.00007 0.00000 -0.00022 -0.00022 2.06282 R28 2.06400 -0.00013 0.00000 -0.00038 -0.00038 2.06362 R29 2.61071 0.00000 0.00000 -0.00001 -0.00001 2.61069 R30 2.62493 0.00015 0.00000 0.00034 0.00034 2.62527 R31 2.04602 -0.00011 0.00000 -0.00030 -0.00030 2.04573 R32 2.57953 -0.00016 0.00000 -0.00044 -0.00044 2.57909 R33 2.78608 0.00025 0.00000 0.00072 0.00072 2.78680 R34 2.61603 -0.00003 0.00000 -0.00010 -0.00010 2.61593 R35 2.04514 0.00011 0.00000 0.00032 0.00032 2.04546 R36 2.61407 0.00002 0.00000 0.00004 0.00004 2.61411 R37 2.04672 0.00011 0.00000 0.00030 0.00030 2.04701 R38 2.04240 -0.00007 0.00000 -0.00019 -0.00019 2.04221 R39 2.03919 0.00022 0.00000 0.00060 0.00060 2.03979 R40 2.64219 0.00084 0.00000 0.00184 0.00184 2.64403 R41 2.64170 0.00114 0.00000 0.00247 0.00247 2.64417 R42 2.04172 0.00024 0.00000 0.00066 0.00066 2.04237 R43 2.61431 -0.00024 0.00000 -0.00049 -0.00049 2.61382 R44 2.04913 -0.00031 0.00000 -0.00087 -0.00087 2.04826 R45 2.61608 -0.00041 0.00000 -0.00086 -0.00086 2.61522 R46 2.04675 -0.00042 0.00000 -0.00119 -0.00119 2.04556 R47 2.64129 0.00086 0.00000 0.00188 0.00188 2.64317 R48 2.04833 -0.00006 0.00000 -0.00017 -0.00017 2.04816 R49 2.63981 0.00054 0.00000 0.00117 0.00117 2.64098 R50 2.04852 -0.00001 0.00000 -0.00002 -0.00002 2.04850 R51 2.71133 -0.00083 0.00000 -0.00205 -0.00205 2.70928 A1 1.55794 0.00096 0.00000 0.00292 0.00292 1.56087 A2 1.88320 -0.00043 0.00000 -0.00268 -0.00268 1.88052 A3 2.09959 -0.00029 0.00000 -0.00083 -0.00084 2.09875 A4 1.90552 0.00057 0.00000 0.00176 0.00176 1.90728 A5 2.27729 -0.00027 0.00000 -0.00076 -0.00076 2.27653 A6 1.96006 -0.00056 0.00000 -0.00103 -0.00103 1.95903 A7 1.79368 0.00127 0.00000 0.00425 0.00425 1.79793 A8 1.79198 0.00104 0.00000 0.00594 0.00593 1.79791 A9 1.87211 0.00065 0.00000 0.00603 0.00603 1.87814 A10 1.90330 -0.00019 0.00000 -0.00093 -0.00094 1.90235 A11 1.93003 -0.00040 0.00000 -0.00417 -0.00417 1.92586 A12 1.92196 -0.00021 0.00000 -0.00001 -0.00001 1.92195 A13 1.90718 -0.00022 0.00000 -0.00143 -0.00143 1.90575 A14 1.92849 0.00038 0.00000 0.00066 0.00065 1.92914 A15 1.93936 0.00028 0.00000 0.00399 0.00396 1.94332 A16 1.96875 0.00027 0.00000 0.00536 0.00534 1.97409 A17 1.85560 -0.00016 0.00000 -0.00325 -0.00323 1.85236 A18 1.91554 -0.00008 0.00000 0.00255 0.00251 1.91804 A19 1.90749 -0.00031 0.00000 -0.00710 -0.00710 1.90039 A20 1.87430 -0.00003 0.00000 -0.00245 -0.00244 1.87185 A21 1.94802 -0.00045 0.00000 -0.00182 -0.00182 1.94620 A22 1.89406 -0.00034 0.00000 -0.00507 -0.00507 1.88899 A23 1.87712 0.00027 0.00000 0.00242 0.00242 1.87954 A24 1.89199 0.00053 0.00000 0.00327 0.00326 1.89526 A25 1.94192 0.00021 0.00000 0.00292 0.00291 1.94483 A26 1.91003 -0.00025 0.00000 -0.00200 -0.00200 1.90802 A27 2.14396 -0.00045 0.00000 -0.00187 -0.00187 2.14209 A28 2.10898 0.00044 0.00000 0.00170 0.00170 2.11068 A29 2.03021 0.00001 0.00000 0.00017 0.00017 2.03037 A30 1.91615 0.00084 0.00000 0.00589 0.00589 1.92204 A31 1.93378 -0.00002 0.00000 -0.00037 -0.00038 1.93341 A32 1.92208 -0.00019 0.00000 -0.00163 -0.00163 1.92046 A33 1.90116 -0.00034 0.00000 -0.00127 -0.00127 1.89989 A34 1.89825 -0.00027 0.00000 -0.00121 -0.00121 1.89704 A35 1.89181 -0.00004 0.00000 -0.00154 -0.00154 1.89027 A36 1.98331 -0.00052 0.00000 -0.00154 -0.00155 1.98176 A37 2.11247 -0.00012 0.00000 -0.00082 -0.00083 2.11163 A38 2.18722 0.00064 0.00000 0.00219 0.00217 2.18940 A39 2.07777 -0.00006 0.00000 -0.00024 -0.00025 2.07752 A40 2.04369 0.00007 0.00000 0.00026 0.00025 2.04394 A41 2.16173 -0.00001 0.00000 -0.00001 -0.00001 2.16171 A42 2.13040 0.00004 0.00000 0.00033 0.00033 2.13073 A43 2.05280 0.00061 0.00000 0.00377 0.00377 2.05656 A44 2.09996 -0.00065 0.00000 -0.00407 -0.00407 2.09589 A45 1.99889 0.00015 0.00000 0.00066 0.00066 1.99955 A46 2.07043 0.00124 0.00000 0.00492 0.00492 2.07535 A47 2.21384 -0.00139 0.00000 -0.00556 -0.00556 2.20828 A48 2.04624 -0.00024 0.00000 -0.00114 -0.00114 2.04510 A49 2.11365 -0.00008 0.00000 -0.00065 -0.00065 2.11300 A50 2.12329 0.00032 0.00000 0.00179 0.00179 2.12508 A51 2.06987 -0.00040 0.00000 -0.00175 -0.00175 2.06812 A52 2.12445 -0.00012 0.00000 -0.00110 -0.00110 2.12336 A53 2.08887 0.00052 0.00000 0.00285 0.00285 2.09171 A54 1.93061 -0.00122 0.00000 -0.00498 -0.00498 1.92563 A55 2.14278 0.00039 0.00000 0.00112 0.00112 2.14390 A56 2.20978 0.00083 0.00000 0.00386 0.00386 2.21364 A57 1.92455 -0.00003 0.00000 -0.00101 -0.00101 1.92354 A58 2.11170 -0.00017 0.00000 -0.00068 -0.00068 2.11102 A59 2.24692 0.00020 0.00000 0.00168 0.00168 2.24860 A60 2.06981 -0.00019 0.00000 -0.00073 -0.00073 2.06909 A61 2.08544 -0.00042 0.00000 -0.00167 -0.00167 2.08377 A62 2.12793 0.00061 0.00000 0.00240 0.00240 2.13033 A63 2.12595 -0.00118 0.00000 -0.00475 -0.00475 2.12120 A64 2.08228 0.00111 0.00000 0.00441 0.00441 2.08668 A65 2.07496 0.00007 0.00000 0.00035 0.00035 2.07531 A66 2.00294 -0.00166 0.00000 -0.00694 -0.00694 1.99600 A67 2.12486 0.00067 0.00000 0.00247 0.00247 2.12733 A68 2.15538 0.00099 0.00000 0.00447 0.00447 2.15985 A69 2.10874 -0.00012 0.00000 -0.00043 -0.00043 2.10831 A70 2.09871 0.00024 0.00000 0.00130 0.00130 2.10001 A71 2.07569 -0.00011 0.00000 -0.00085 -0.00085 2.07484 A72 2.10611 0.00035 0.00000 0.00161 0.00161 2.10772 A73 2.07015 0.00057 0.00000 0.00384 0.00384 2.07398 A74 2.10693 -0.00092 0.00000 -0.00545 -0.00545 2.10148 A75 2.09225 -0.00046 0.00000 -0.00191 -0.00191 2.09033 A76 2.10212 -0.00032 0.00000 -0.00247 -0.00247 2.09964 A77 2.08881 0.00078 0.00000 0.00439 0.00439 2.09320 A78 2.09453 -0.00085 0.00000 -0.00378 -0.00378 2.09075 A79 2.10055 0.00004 0.00000 -0.00048 -0.00048 2.10007 A80 2.08811 0.00080 0.00000 0.00426 0.00426 2.09236 A81 2.08978 0.00102 0.00000 0.00416 0.00416 2.09394 A82 2.09480 -0.00030 0.00000 -0.00125 -0.00125 2.09354 A83 2.09861 -0.00072 0.00000 -0.00291 -0.00291 2.09570 A84 3.14009 0.00004 0.00000 0.00246 0.00246 3.14255 A85 3.14109 -0.00001 0.00000 -0.00030 -0.00030 3.14079 D1 0.00629 -0.00002 0.00000 0.00004 0.00004 0.00633 D2 3.12818 -0.00013 0.00000 -0.00896 -0.00894 3.11923 D3 -0.00516 0.00004 0.00000 0.00188 0.00188 -0.00328 D4 3.13090 0.00002 0.00000 0.00099 0.00099 3.13189 D5 -2.78602 -0.00045 0.00000 -0.02562 -0.02563 -2.81165 D6 -0.70495 -0.00043 0.00000 -0.02271 -0.02272 -0.72767 D7 1.41895 -0.00035 0.00000 -0.02517 -0.02516 1.39379 D8 3.10657 -0.00003 0.00000 -0.00078 -0.00079 3.10578 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0.00000 -0.00336 -0.00337 -3.14004 D28 -0.00693 -0.00001 0.00000 -0.00059 -0.00058 -0.00751 D29 3.13875 -0.00000 0.00000 0.00027 0.00027 3.13902 D30 -0.88467 -0.00024 0.00000 -0.04841 -0.04841 -0.93308 D31 1.27491 0.00007 0.00000 -0.03801 -0.03800 1.23691 D32 -2.95850 0.00007 0.00000 -0.04008 -0.04008 -2.99858 D33 -2.95370 -0.00028 0.00000 -0.05081 -0.05082 -3.00452 D34 -0.79412 0.00003 0.00000 -0.04042 -0.04041 -0.83453 D35 1.25566 0.00003 0.00000 -0.04249 -0.04249 1.21316 D36 1.20819 -0.00047 0.00000 -0.05069 -0.05070 1.15749 D37 -2.91541 -0.00016 0.00000 -0.04030 -0.04029 -2.95571 D38 -0.86564 -0.00015 0.00000 -0.04237 -0.04237 -0.90801 D39 1.18283 -0.00062 0.00000 -0.05441 -0.05441 1.12842 D40 -0.90227 -0.00028 0.00000 -0.04914 -0.04914 -0.95141 D41 -3.00337 -0.00044 0.00000 -0.05057 -0.05057 -3.05394 D42 -3.05056 -0.00007 0.00000 -0.04766 -0.04766 -3.09822 D43 1.14752 0.00028 0.00000 -0.04239 -0.04239 1.10513 D44 -0.95358 0.00011 0.00000 -0.04382 -0.04383 -0.99740 D45 -0.94201 -0.00024 0.00000 -0.04903 -0.04903 -0.99104 D46 -3.02711 0.00011 0.00000 -0.04377 -0.04376 -3.07087 D47 1.15498 -0.00006 0.00000 -0.04520 -0.04520 1.10978 D48 -3.07236 -0.00005 0.00000 -0.07273 -0.07273 3.13809 D49 0.07881 -0.00004 0.00000 -0.07191 -0.07191 0.00690 D50 1.15397 -0.00047 0.00000 -0.07675 -0.07675 1.07722 D51 -1.97805 -0.00046 0.00000 -0.07593 -0.07593 -2.05398 D52 -0.96337 -0.00030 0.00000 -0.07622 -0.07622 -1.03959 D53 2.18780 -0.00029 0.00000 -0.07540 -0.07540 2.11240 D54 1.11924 0.00027 0.00000 0.01042 0.01043 1.12966 D55 -0.98142 0.00016 0.00000 0.00840 0.00840 -0.97302 D56 -3.07428 0.00034 0.00000 0.01161 0.01162 -3.06266 D57 -1.07039 -0.00022 0.00000 -0.00121 -0.00121 -1.07160 D58 3.11213 -0.00034 0.00000 -0.00323 -0.00323 3.10891 D59 1.01928 -0.00015 0.00000 -0.00001 -0.00002 1.01926 D60 -3.12157 0.00005 0.00000 0.00446 0.00446 -3.11712 D61 1.06095 -0.00007 0.00000 0.00244 0.00243 1.06339 D62 -1.03191 0.00012 0.00000 0.00565 0.00565 -1.02626 D63 1.94734 -0.00011 0.00000 0.00202 0.00202 1.94935 D64 -1.21638 -0.00025 0.00000 -0.00813 -0.00814 -1.22452 D65 -2.16316 0.00039 0.00000 0.01303 0.01304 -2.15012 D66 0.95631 0.00026 0.00000 0.00288 0.00289 0.95919 D67 -0.09138 -0.00005 0.00000 0.00451 0.00451 -0.08687 D68 3.02808 -0.00018 0.00000 -0.00564 -0.00565 3.02244 D69 0.00547 -0.00017 0.00000 -0.00699 -0.00699 -0.00152 D70 -3.13648 -0.00002 0.00000 -0.00084 -0.00084 -3.13732 D71 3.13789 -0.00018 0.00000 -0.00777 -0.00777 3.13012 D72 -0.00406 -0.00003 0.00000 -0.00162 -0.00162 -0.00568 D73 3.13577 0.00003 0.00000 0.00131 0.00131 3.13708 D74 0.00338 -0.00007 0.00000 -0.00331 -0.00331 0.00007 D75 0.00316 0.00004 0.00000 0.00209 0.00209 0.00525 D76 -3.12924 -0.00006 0.00000 -0.00252 -0.00253 -3.13176 D77 -3.14014 0.00015 0.00000 0.00642 0.00642 -3.13372 D78 0.00180 0.00012 0.00000 0.00525 0.00525 0.00705 D79 0.00181 0.00001 0.00000 0.00037 0.00038 0.00218 D80 -3.13944 -0.00002 0.00000 -0.00079 -0.00079 -3.14023 D81 -0.00013 -0.00003 0.00000 -0.00134 -0.00134 -0.00148 D82 -3.14130 -0.00003 0.00000 -0.00127 -0.00126 3.14062 D83 3.13202 0.00008 0.00000 0.00343 0.00342 3.13544 D84 -0.00915 0.00008 0.00000 0.00351 0.00350 -0.00564 D85 0.00333 -0.00006 0.00000 -0.00342 -0.00343 -0.00010 D86 -3.13218 -0.00004 0.00000 -0.00244 -0.00244 -3.13462 D87 3.13715 0.00000 0.00000 0.00050 0.00049 3.13764 D88 0.00164 0.00003 0.00000 0.00149 0.00149 0.00313 D89 -3.01871 0.00002 0.00000 0.00082 0.00082 -3.01789 D90 0.12414 0.00002 0.00000 0.00074 0.00074 0.12489 D91 0.13094 -0.00005 0.00000 -0.00323 -0.00323 0.12770 D92 -3.00939 -0.00005 0.00000 -0.00331 -0.00331 -3.01271 D93 3.14113 0.00002 0.00000 0.00070 0.00070 -3.14135 D94 0.00153 0.00001 0.00000 0.00048 0.00049 0.00201 D95 -0.00081 0.00004 0.00000 0.00187 0.00187 0.00106 D96 -3.14042 0.00004 0.00000 0.00166 0.00166 -3.13875 D97 3.14127 -0.00001 0.00000 -0.00023 -0.00023 3.14104 D98 -0.00233 0.00000 0.00000 -0.00001 -0.00001 -0.00234 D99 -0.00075 -0.00001 0.00000 -0.00030 -0.00031 -0.00105 D100 3.13884 -0.00000 0.00000 -0.00009 -0.00009 3.13875 D101 -3.13413 -0.00001 0.00000 -0.00065 -0.00065 -3.13478 D102 0.01692 -0.00005 0.00000 -0.00209 -0.00209 0.01484 D103 0.00621 -0.00001 0.00000 -0.00057 -0.00057 0.00564 D104 -3.12593 -0.00004 0.00000 -0.00201 -0.00201 -3.12793 D105 3.13494 0.00002 0.00000 0.00102 0.00102 3.13596 D106 -0.00552 0.00003 0.00000 0.00161 0.00161 -0.00391 D107 -0.00543 0.00002 0.00000 0.00095 0.00095 -0.00448 D108 3.13730 0.00003 0.00000 0.00154 0.00154 3.13884 D109 -0.00280 -0.00001 0.00000 -0.00020 -0.00020 -0.00300 D110 -3.14010 -0.00002 0.00000 -0.00066 -0.00066 -3.14075 D111 3.12946 0.00003 0.00000 0.00122 0.00122 3.13068 D112 -0.00784 0.00002 0.00000 0.00077 0.00077 -0.00707 D113 0.00126 -0.00001 0.00000 -0.00055 -0.00055 0.00071 D114 -3.13953 0.00000 0.00000 0.00014 0.00014 -3.13939 D115 -3.14149 -0.00003 0.00000 -0.00114 -0.00114 3.14055 D116 0.00091 -0.00001 0.00000 -0.00045 -0.00045 0.00046 D117 -0.00146 0.00001 0.00000 0.00061 0.00061 -0.00086 D118 -3.14104 -0.00000 0.00000 -0.00018 -0.00018 -3.14122 D119 3.13586 0.00002 0.00000 0.00104 0.00104 3.13691 D120 -0.00371 0.00000 0.00000 0.00026 0.00026 -0.00345 D121 0.00223 -0.00000 0.00000 -0.00023 -0.00023 0.00200 D122 -3.14138 0.00001 0.00000 0.00056 0.00056 -3.14083 D123 -3.14016 -0.00002 0.00000 -0.00092 -0.00092 -3.14108 D124 -0.00059 -0.00000 0.00000 -0.00013 -0.00013 -0.00072 Item Value Threshold Converged? Maximum Force 0.003276 0.000002 NO RMS Force 0.000551 0.000001 NO Maximum Displacement 0.430445 0.000006 NO RMS Displacement 0.071808 0.000004 NO Predicted change in Energy=-2.848717D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759275 -1.729844 2.590915 2 9 0 -3.542849 -1.229992 1.712799 3 9 0 -6.992861 -1.144372 -1.444275 4 8 0 -0.869309 0.276014 -1.240179 5 7 0 -2.106819 2.058317 0.704594 6 7 0 1.534165 -1.023423 0.258942 7 7 0 -1.744231 2.750268 -0.401047 8 7 0 -3.437933 3.789652 0.647588 9 7 0 8.610129 0.986803 -1.689609 10 6 0 -1.563391 -0.215344 -0.118159 11 6 0 -0.898114 -1.566225 0.294490 12 6 0 -1.446548 0.808988 1.034275 13 6 0 -3.036702 -0.464969 -0.469261 14 6 0 -0.824673 -2.536047 -0.889100 15 6 0 0.472145 -1.390606 0.899991 16 6 0 -3.956699 -0.956197 0.451561 17 6 0 -3.519527 -0.216210 -1.753336 18 6 0 2.647523 -0.978351 1.074391 19 6 0 -5.285921 -1.193944 0.159600 20 6 0 -4.846694 -0.438552 -2.098530 21 6 0 -3.118529 2.693998 1.312630 22 6 0 2.414698 -1.329769 2.372453 23 6 0 -5.707895 -0.923841 -1.130843 24 6 0 3.939390 -0.565981 0.494906 25 6 0 -2.573432 3.776746 -0.394404 26 6 0 5.127926 -0.640180 1.229425 27 6 0 3.985077 -0.087044 -0.819013 28 6 0 6.330110 -0.241743 0.673393 29 6 0 5.182760 0.312920 -1.385408 30 6 0 6.362531 0.238326 -0.639944 31 6 0 7.606518 0.651944 -1.220358 32 1 0 -1.540485 -1.997840 1.066107 33 1 0 -0.390075 1.017036 1.208837 34 1 0 -1.894956 0.429706 1.950317 35 1 0 -0.168288 -2.136158 -1.661201 36 1 0 -1.815142 -2.699348 -1.317919 37 1 0 -0.430605 -3.499616 -0.559316 38 1 0 -1.064638 1.229021 -1.316873 39 1 0 -2.822017 0.157763 -2.491943 40 1 0 -5.963440 -1.576048 0.912313 41 1 0 -5.214747 -0.242048 -3.098189 42 1 0 -3.577927 2.330196 2.220647 43 1 0 3.109034 -1.369322 3.197960 44 1 0 -2.547198 4.536838 -1.162292 45 1 0 5.120950 -1.019493 2.244754 46 1 0 3.065230 -0.032590 -1.387028 47 1 0 7.246132 -0.303390 1.249421 48 1 0 5.209648 0.684770 -2.403302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.419186 0.000000 3 F 8.759060 4.677289 0.000000 4 O 4.620934 4.258632 6.289438 0.000000 5 N 5.111053 3.727148 6.224810 2.913790 0.000000 6 N 2.556870 5.285115 8.696306 3.116503 4.790876 7 N 5.940604 4.852405 6.618508 2.755279 1.353775 8 N 7.201243 5.132495 6.431018 4.744170 2.184636 9 N 9.345532 12.813486 15.749774 9.516667 11.033282 10 C 3.876540 2.881002 5.665759 1.407875 2.478260 11 C 2.836772 3.019814 6.351945 2.397892 3.842715 12 C 3.706001 3.002051 6.381255 2.406327 1.451024 13 C 5.037263 2.367030 4.130791 2.416808 2.934210 14 C 3.907603 3.982981 6.347560 2.834244 5.029109 15 C 1.748356 4.099589 7.828316 3.026128 4.310952 16 C 5.236007 1.355344 3.584394 3.729920 3.545896 17 C 6.282655 3.611425 3.608469 2.743952 3.634644 18 C 2.535758 6.228290 9.965352 4.393038 5.653483 19 C 6.537803 2.334958 2.342758 4.860722 4.580492 20 C 7.421941 4.105194 2.352077 4.131218 4.647449 21 C 6.020112 3.967099 6.110978 4.174023 1.340655 22 C 1.717036 5.994786 10.154012 5.139490 5.891095 23 C 7.505025 3.587123 1.340899 4.986333 5.022932 24 C 3.982582 7.609735 11.117961 5.181029 6.594509 25 C 7.095181 5.517926 6.697088 3.984281 2.092492 26 C 4.703843 8.704244 12.422414 6.550206 7.739436 27 C 4.973148 8.024093 11.046448 4.886129 6.635899 28 C 6.076639 9.976588 13.520385 7.467360 8.744885 29 C 6.288979 9.386997 12.262663 6.053924 7.781547 30 C 6.760815 10.286297 13.450847 7.256805 8.766415 31 C 8.190449 11.681330 14.711178 8.484184 10.001612 32 H 2.772319 2.239925 6.062906 3.307544 4.111428 33 H 3.282756 3.904240 7.436899 2.603163 2.070202 34 H 3.481230 2.350864 6.323734 3.354823 2.061331 35 H 4.371036 4.857229 6.899673 2.547011 5.191195 36 H 4.779806 3.785397 5.407651 3.123048 5.177935 37 H 3.804190 4.472109 7.028053 3.861531 5.941193 38 H 5.229947 4.622465 6.386943 0.975837 2.420785 39 H 6.498011 4.486125 4.493229 2.322491 3.787013 40 H 6.930819 2.572896 2.607596 5.832112 5.303328 41 H 8.382624 5.188148 2.590619 4.754306 5.423289 42 H 5.952507 3.596399 6.096396 4.851143 2.129905 43 H 2.453538 6.817086 11.119768 6.183157 6.720916 44 H 8.018144 6.520261 7.219389 4.579956 3.134049 45 H 4.432678 8.682666 12.663685 7.050269 8.005351 46 H 4.901237 7.396580 10.119512 3.949354 5.957924 47 H 6.775964 10.838607 14.515927 8.508478 9.661893 48 H 7.111848 9.859756 12.376054 6.202713 8.066990 6 7 8 9 10 6 N 0.000000 7 N 5.042243 0.000000 8 N 6.930981 2.246905 0.000000 9 N 7.609673 10.582201 12.588656 0.000000 10 C 3.223359 2.984557 4.487791 10.364126 0.000000 11 C 2.492364 4.453291 5.938079 10.042971 1.561330 12 C 3.583786 2.432557 3.605482 10.420552 1.546290 13 C 4.662078 3.465960 4.417028 11.800235 1.535002 14 C 3.028225 5.387848 7.014628 10.102810 2.554548 15 C 1.293698 4.873588 6.495190 8.864811 2.561499 16 C 5.494653 4.399981 4.778140 12.895155 2.569313 17 C 5.499151 3.712190 4.670977 12.189334 2.549564 18 C 1.380781 5.947018 7.742661 6.859606 4.442539 19 C 6.822941 5.330544 5.337548 14.187157 3.859021 20 C 6.827526 4.761859 5.234834 13.538277 3.840804 21 C 6.047895 2.197396 1.320893 12.226584 3.595814 22 C 2.310004 6.452573 7.964730 7.762101 4.823928 23 C 7.374879 5.453650 5.525627 14.455745 4.324860 24 C 2.459682 6.641068 8.568532 5.385077 5.547917 25 C 6.351444 1.319574 1.353986 11.598852 4.127139 26 C 3.742170 7.834547 9.661050 4.826341 6.838874 27 C 2.836506 6.407028 8.501810 4.827234 5.594028 28 C 4.876872 8.677646 10.567283 3.505936 7.933133 29 C 4.219235 7.408970 9.515098 3.506211 6.884441 30 C 5.070811 8.490378 10.503273 2.591083 7.956024 31 C 6.470600 9.618251 11.632469 1.157394 9.276544 32 H 3.324827 4.973790 6.104960 10.933298 2.140164 33 H 2.961160 2.725722 4.158346 9.455452 2.157857 34 H 4.090380 3.307059 3.920091 11.131766 2.191944 35 H 2.797047 5.286657 7.150966 9.317419 2.831398 36 H 4.063628 5.526663 6.971642 11.064002 2.770033 37 H 3.265179 6.388404 7.977096 10.155805 3.502037 38 H 3.782919 1.901256 4.006053 9.684974 1.942127 39 H 5.285725 3.500650 4.840107 11.490213 2.712600 40 H 7.546282 6.184145 5.936245 15.024218 4.719515 41 H 7.578172 5.317237 5.782951 13.950677 4.713141 42 H 6.420945 3.226791 2.150377 12.870257 4.001018 43 H 3.352266 7.312869 8.716776 7.726687 5.844644 44 H 7.042296 2.101448 2.151131 11.720357 4.964003 45 H 4.099816 8.266926 9.946521 5.628392 7.135153 46 H 2.456649 5.643348 7.812831 5.645939 4.802869 47 H 5.841751 9.637193 11.457069 3.487547 8.915476 48 H 4.849189 7.525406 9.681367 3.487672 7.204591 11 12 13 14 15 11 C 0.000000 12 C 2.547489 0.000000 13 C 2.523814 2.532228 0.000000 14 C 1.531938 3.908371 3.059199 0.000000 15 C 1.508338 2.921922 3.878616 2.488899 0.000000 16 C 3.122779 3.123506 1.391264 3.755381 4.472635 17 C 3.589978 3.622023 1.394220 3.659343 4.934856 18 C 3.677687 4.467394 5.912431 4.282273 2.220955 19 C 4.405638 4.417871 2.446602 4.775327 5.808802 20 C 4.752839 4.788718 2.435424 4.694556 6.179610 21 C 4.910840 2.535007 3.627796 6.120683 5.454099 22 C 3.917725 4.612399 6.208138 4.752511 2.438311 23 C 5.057492 5.084242 2.789897 5.148155 6.521890 24 C 4.943894 5.584781 7.043129 5.337876 3.586905 25 C 5.641685 3.481175 4.267595 6.569189 6.136166 26 C 6.168049 6.735123 8.341306 6.596658 4.727364 27 C 5.222396 5.808623 7.040634 5.397798 4.122492 28 C 7.358331 7.855614 9.438890 7.674382 5.973859 29 C 6.582573 7.074509 8.306864 6.667247 5.505901 30 C 7.539664 8.006896 9.427053 7.708121 6.302497 31 C 8.918733 9.330919 10.727990 9.019867 7.717977 32 H 1.092852 2.808580 2.635473 2.150555 2.108792 33 H 2.787000 1.090821 3.466552 4.149049 2.575956 34 H 2.778345 1.088144 2.821061 4.243052 3.165421 35 H 2.163838 4.192067 3.527235 1.089446 2.743302 36 H 2.173654 4.239942 2.684191 1.091596 3.444360 37 H 2.164613 4.704864 4.001117 1.092022 2.718907 38 H 3.230731 2.418714 2.734425 3.796882 3.760138 39 H 3.799703 3.840602 2.127234 3.716867 4.975356 40 H 5.102875 5.109363 3.421848 5.529342 6.438268 41 H 5.647746 5.690454 3.421233 5.423583 7.045947 42 H 5.106230 2.874774 3.916820 6.397754 5.656110 43 H 4.952388 5.493623 7.213629 5.791318 3.497757 44 H 6.487609 4.464662 5.073261 7.284739 6.964484 45 H 6.350714 6.923917 8.615140 6.889949 4.853606 46 H 4.570298 5.189133 6.185694 4.652587 3.714667 47 H 8.296709 8.766205 10.426727 8.642680 6.869573 48 H 7.046262 7.492483 8.547788 7.005676 6.137007 16 17 18 19 20 16 C 0.000000 17 C 2.366489 0.000000 18 C 6.633563 6.827109 0.000000 19 C 1.381520 2.781265 7.988921 0.000000 20 C 2.750094 1.389232 8.156109 2.421299 0.000000 21 C 3.842901 4.246205 6.840341 4.598169 4.943222 22 C 6.665140 7.312810 1.364796 8.013408 8.573901 23 C 2.360453 2.382685 8.641703 1.384291 1.383325 24 C 7.905844 7.798229 1.474710 9.252736 9.161736 25 C 5.002983 4.322672 7.212952 5.689664 5.083356 26 C 9.123341 9.157241 2.508146 10.483291 10.517081 27 C 8.089598 7.563645 2.483638 9.387988 8.930896 28 C 10.313976 10.144211 3.776882 11.666312 11.517085 29 C 9.408232 8.726119 3.761040 10.688825 10.082817 30 C 10.445323 9.954965 4.268551 11.763380 11.323973 31 C 11.793618 11.172585 5.702225 13.096816 12.531675 32 H 2.701995 3.878154 4.310318 3.936534 4.835011 33 H 4.145832 4.482057 3.636846 5.473448 5.737497 34 H 2.901341 4.095545 4.835699 4.164319 5.085253 35 H 4.495345 3.863353 4.093015 5.513007 4.996059 36 H 3.279620 3.043106 5.347931 4.061479 3.861458 37 H 4.463653 4.663462 4.301238 5.422828 5.589377 38 H 4.033181 2.881956 4.936677 5.086252 4.206630 39 H 3.345539 1.082551 6.627621 3.863757 2.147017 40 H 2.150237 3.863620 8.633204 1.082411 3.406787 41 H 3.833200 2.164040 8.931286 3.394754 1.083233 42 H 3.751468 4.720184 7.142592 4.425463 5.284982 43 H 7.591967 8.353612 2.208030 8.929595 9.602747 44 H 5.896155 4.887353 7.899696 6.487670 5.560461 45 H 9.253283 9.554466 2.736655 10.615143 10.888321 46 H 7.317168 6.597494 2.669743 8.572195 7.954218 47 H 11.250162 11.176921 4.651172 12.610834 12.548445 48 H 9.739863 8.799586 4.628693 10.966084 10.123475 21 22 23 24 25 21 C 0.000000 22 C 6.923187 0.000000 23 C 5.075838 8.855189 0.000000 24 C 7.817311 2.536383 9.789853 0.000000 25 C 2.093667 7.655941 5.697606 7.878261 0.000000 26 C 8.895375 3.023847 11.093527 1.399158 9.025352 27 C 7.920815 3.767747 9.734021 1.399233 7.623858 28 C 9.914836 4.404663 12.191558 2.419201 9.826571 29 C 9.047671 4.947941 10.963610 2.419508 8.552117 30 C 9.986659 5.207575 12.136177 2.793995 9.614164 31 C 11.207705 6.617437 13.407636 4.227683 10.680729 32 H 4.956243 4.218570 4.831912 5.692584 6.045322 33 H 3.204284 3.837740 6.125382 4.664751 3.866967 34 H 2.651564 4.674085 5.085680 6.095015 4.142551 35 H 6.393590 4.857206 5.695457 4.897680 6.507836 36 H 6.140585 5.778074 4.282633 6.399393 6.585415 37 H 7.006423 4.625933 5.900089 5.367909 7.587117 38 H 3.644023 5.680169 5.121450 5.616482 3.101340 39 H 4.582050 7.300567 3.369087 7.427091 4.190287 40 H 5.146558 8.507989 2.159900 9.962957 6.469318 41 H 5.698230 9.450900 2.139739 9.839385 5.517038 42 H 1.080691 7.023528 5.134005 8.238694 3.152778 43 H 7.671217 1.079412 9.832356 2.939617 8.466258 44 H 3.138108 8.457655 6.309517 8.417891 1.080778 45 H 9.085586 2.726972 11.343177 2.159565 9.443123 46 H 7.277452 4.029834 8.821999 2.142507 6.876835 47 H 10.789556 5.065314 13.185500 3.401880 10.759810 48 H 9.338290 5.888798 11.108533 3.402579 8.612335 26 27 28 29 30 26 C 0.000000 27 C 2.410013 0.000000 28 C 1.383174 2.783952 0.000000 29 C 2.783660 1.383914 2.421306 0.000000 30 C 2.406359 2.406287 1.398703 1.397548 0.000000 31 C 3.716778 3.717797 2.452384 2.452913 1.433689 32 H 6.807174 6.143017 8.073683 7.520077 8.388606 33 H 5.761521 4.947032 6.857996 6.187276 7.044293 34 H 7.140393 6.520047 8.350634 7.825265 8.656337 35 H 6.216394 4.707291 7.160189 5.891329 7.023727 36 H 7.676935 6.380877 8.737865 7.618986 8.715728 37 H 6.501787 5.586711 7.605299 6.835768 7.754057 38 H 6.951648 5.242091 7.797859 6.314581 7.523467 39 H 8.814017 7.013925 9.692284 8.082385 9.369755 40 H 11.135296 10.207234 12.368057 11.536269 12.555120 41 H 11.218630 9.479211 12.145310 10.552240 11.845130 42 H 9.251894 8.501860 10.352684 9.686211 10.553274 43 H 2.912508 4.306712 4.245021 5.304484 5.281977 44 H 9.561870 8.010540 10.247496 8.811556 9.906227 45 H 1.083891 3.397990 2.129821 3.867457 3.383063 46 H 3.386696 1.082463 3.866332 2.145534 3.391714 47 H 2.144906 3.867777 1.083838 3.402891 2.154972 48 H 3.867671 2.145982 3.402927 1.084021 2.153575 31 32 33 34 35 31 C 0.000000 32 H 9.793719 0.000000 33 H 8.365392 3.230060 0.000000 34 H 10.019011 2.607769 1.777475 0.000000 35 H 8.271364 3.056184 4.269536 4.754798 0.000000 36 H 10.000418 2.500226 4.714533 4.525342 1.774022 37 H 9.070158 2.475715 4.850582 4.886937 1.772562 38 H 8.690874 4.039512 2.622819 3.464514 3.499491 39 H 10.517390 4.353007 4.510927 4.546105 3.604786 40 H 13.916035 4.445683 6.154219 4.653285 6.365571 41 H 12.988854 5.824463 6.588872 6.079448 5.578471 42 H 11.821542 4.920979 3.593125 2.552907 6.829546 43 H 6.620757 5.153432 4.679218 5.461962 5.911035 44 H 10.871694 6.977195 4.760719 5.194448 7.101901 45 H 4.580257 6.835282 5.965900 7.170063 6.669292 46 H 4.595614 5.576081 4.447399 5.996252 3.867274 47 H 2.672518 8.950385 7.749634 9.197183 8.173394 48 H 2.673093 8.049688 6.671944 8.336333 6.118050 36 37 38 39 40 36 H 0.000000 37 H 1.769986 0.000000 38 H 3.999418 4.830724 0.000000 39 H 3.248879 4.778108 2.369971 0.000000 40 H 4.841913 6.039708 6.069262 4.946070 0.000000 41 H 4.556863 6.320257 4.749793 2.500509 4.292345 42 H 6.397279 7.184744 4.476969 5.243985 4.760373 43 H 6.812463 5.584292 6.674927 8.359686 9.358243 44 H 7.274787 8.332355 3.628158 4.584735 7.303566 45 H 7.976460 6.695787 7.483481 9.322711 11.178052 46 H 5.561871 4.992618 4.318842 5.993058 9.443840 47 H 9.717949 8.509974 8.831933 10.750724 13.275017 48 H 7.872610 7.260979 6.390869 8.049424 11.871920 41 42 43 44 45 41 H 0.000000 42 H 6.130713 0.000000 43 H 10.497504 7.704351 0.000000 44 H 5.805279 4.168446 9.267551 0.000000 45 H 11.660964 9.321558 2.253616 10.063859 0.000000 46 H 8.457539 7.920202 4.776075 7.240824 4.288333 47 H 13.197688 11.182097 4.695593 11.187202 2.453546 48 H 10.488559 10.065276 6.325030 8.749125 4.951444 46 47 48 46 H 0.000000 47 H 4.950165 0.000000 48 H 2.479102 4.297222 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2710869 0.0629901 0.0596403 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.9022816566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.010433 -0.011160 -0.010202 Rot= 0.999999 0.000805 0.000155 -0.000726 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 462. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2841 2657. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3411 493. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77474004 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000062503 -0.000006767 -0.000228148 2 9 -0.000554377 0.001073164 -0.000026005 3 9 -0.000723847 -0.000139235 -0.000177869 4 8 0.000556226 -0.002419311 0.000102294 5 7 -0.000577165 0.000492780 0.000133455 6 7 0.000775680 0.000465513 -0.000430241 7 7 -0.000397613 0.000257275 -0.000415500 8 7 -0.000790699 0.001437980 0.000021203 9 7 0.000120145 0.000005991 0.000005345 10 6 -0.000059572 -0.000947242 -0.000276284 11 6 -0.000091508 0.000436888 0.000292379 12 6 0.000732941 -0.000687386 -0.000680175 13 6 -0.000102171 0.000182270 -0.000195065 14 6 0.000144276 0.000403486 0.000134219 15 6 -0.000307148 -0.000041273 0.000293988 16 6 0.000188766 -0.000239421 0.000735543 17 6 0.000224408 0.000528277 0.000650354 18 6 -0.000235084 -0.000248768 -0.000466957 19 6 -0.000419361 -0.000034845 -0.000231660 20 6 -0.000503222 0.000018047 -0.000111501 21 6 0.000772947 -0.000053745 -0.001191535 22 6 -0.000197064 0.000008321 0.000231017 23 6 0.001153077 0.000234841 0.000337434 24 6 -0.000310365 0.000092161 -0.000269969 25 6 -0.000535376 -0.000865407 0.001720702 26 6 -0.000080135 -0.000034417 0.000043251 27 6 -0.000145593 -0.000326403 0.000751385 28 6 0.000193241 0.000125197 -0.000253693 29 6 0.000261985 0.000131606 -0.000214587 30 6 -0.000020238 -0.000106288 0.000307170 31 6 -0.000077969 0.000046367 -0.000137905 32 1 0.000685345 -0.000006081 -0.000562331 33 1 0.000004602 0.000020061 0.000355486 34 1 -0.000580365 -0.000346078 0.000300838 35 1 0.000078536 -0.000069943 -0.000311970 36 1 0.000108768 -0.000032032 -0.000013803 37 1 0.000091477 -0.000004741 -0.000047383 38 1 0.001001938 0.001054020 0.000195285 39 1 -0.000304990 -0.000460728 -0.000325909 40 1 0.000054906 -0.000029791 -0.000012638 41 1 0.000105715 0.000004327 0.000040133 42 1 0.000008665 0.000153594 -0.000091111 43 1 -0.000170876 0.000017155 0.000030799 44 1 -0.000043478 -0.000117941 0.000113795 45 1 0.000049009 0.000035945 -0.000083431 46 1 -0.000073093 0.000037319 -0.000110382 47 1 -0.000050653 -0.000002958 -0.000025030 48 1 -0.000023194 -0.000041783 0.000095006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002419311 RMS 0.000468168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002319966 RMS 0.000533381 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= 1.10D-04 DEPred=-2.85D-04 R=-3.86D-01 Trust test=-3.86D-01 RLast= 2.75D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00219 0.00252 0.00349 0.00649 0.00672 Eigenvalues --- 0.01027 0.01105 0.01233 0.01404 0.01628 Eigenvalues --- 0.01629 0.01656 0.01691 0.01749 0.01805 Eigenvalues --- 0.02013 0.02116 0.02124 0.02174 0.02180 Eigenvalues --- 0.02196 0.02210 0.02211 0.02217 0.02224 Eigenvalues --- 0.02237 0.02242 0.02265 0.02270 0.02278 Eigenvalues --- 0.02302 0.02304 0.02316 0.02396 0.02450 Eigenvalues --- 0.02506 0.02558 0.02587 0.03677 0.04598 Eigenvalues --- 0.04819 0.04985 0.05421 0.05585 0.05673 Eigenvalues --- 0.05764 0.06447 0.06941 0.09255 0.12685 Eigenvalues --- 0.14733 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16019 0.16932 Eigenvalues --- 0.16972 0.18120 0.18411 0.21468 0.22051 Eigenvalues --- 0.22369 0.22753 0.23333 0.23614 0.23745 Eigenvalues --- 0.23925 0.24125 0.24512 0.24638 0.24992 Eigenvalues --- 0.24996 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26538 0.27484 0.28037 0.29053 Eigenvalues --- 0.29278 0.29880 0.31639 0.32819 0.34362 Eigenvalues --- 0.34557 0.34615 0.34683 0.34882 0.35038 Eigenvalues --- 0.35237 0.35456 0.35513 0.35523 0.35613 Eigenvalues --- 0.35626 0.35670 0.35724 0.35899 0.35946 Eigenvalues --- 0.36102 0.38324 0.40251 0.42107 0.42754 Eigenvalues --- 0.43131 0.43402 0.44110 0.45859 0.46033 Eigenvalues --- 0.47071 0.47108 0.47393 0.47711 0.47761 Eigenvalues --- 0.48090 0.48412 0.48599 0.49710 0.51747 Eigenvalues --- 0.52268 0.53216 0.55050 0.56154 0.58226 Eigenvalues --- 0.61555 0.66024 1.29656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.69855206D-04. DidBck=T Rises=T En-DIIS coefs: 0.45842 0.54158 Iteration 1 RMS(Cart)= 0.06113831 RMS(Int)= 0.00098217 Iteration 2 RMS(Cart)= 0.00177918 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000427 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30391 -0.00030 0.00141 -0.00294 -0.00153 3.30238 R2 3.24473 -0.00030 0.00146 -0.00302 -0.00156 3.24317 R3 2.56123 -0.00041 0.00135 -0.00276 -0.00141 2.55982 R4 2.53393 0.00076 -0.00209 0.00432 0.00223 2.53616 R5 2.66050 0.00006 -0.00275 0.00504 0.00228 2.66278 R6 1.84406 0.00081 -0.00008 0.00078 0.00069 1.84476 R7 2.55826 -0.00036 -0.00137 0.00223 0.00087 2.55913 R8 2.74204 0.00178 -0.00066 0.00308 0.00242 2.74445 R9 2.53347 0.00016 0.00195 -0.00340 -0.00145 2.53202 R10 2.44473 0.00055 -0.00176 0.00353 0.00176 2.44650 R11 2.60930 -0.00039 -0.00157 0.00253 0.00096 2.61026 R12 2.49363 0.00040 0.00074 -0.00107 -0.00034 2.49330 R13 2.49613 -0.00003 -0.00295 0.00531 0.00236 2.49849 R14 2.55866 -0.00082 -0.00139 0.00188 0.00049 2.55915 R15 2.18716 0.00010 -0.00054 0.00101 0.00047 2.18763 R16 2.95049 -0.00068 -0.00124 0.00122 -0.00001 2.95047 R17 2.92207 0.00026 -0.00069 0.00163 0.00094 2.92300 R18 2.90073 0.00051 -0.00019 0.00104 0.00085 2.90159 R19 2.89494 0.00001 -0.00044 0.00081 0.00037 2.89531 R20 2.85035 -0.00036 -0.00118 0.00167 0.00049 2.85084 R21 2.06519 -0.00080 0.00081 -0.00240 -0.00159 2.06360 R22 2.06135 0.00006 0.00031 -0.00048 -0.00017 2.06118 R23 2.05629 0.00061 0.00058 -0.00035 0.00023 2.05653 R24 2.62911 0.00058 -0.00036 0.00118 0.00082 2.62992 R25 2.63469 -0.00001 -0.00057 0.00103 0.00047 2.63516 R26 2.05875 0.00024 -0.00003 0.00033 0.00030 2.05906 R27 2.06282 -0.00009 0.00012 -0.00032 -0.00020 2.06262 R28 2.06362 0.00003 0.00020 -0.00034 -0.00014 2.06349 R29 2.61069 0.00018 0.00001 0.00014 0.00015 2.61085 R30 2.62527 0.00017 -0.00018 0.00047 0.00028 2.62555 R31 2.04573 -0.00013 0.00016 -0.00044 -0.00028 2.04544 R32 2.57909 0.00030 0.00024 -0.00022 0.00003 2.57912 R33 2.78680 -0.00020 -0.00039 0.00048 0.00009 2.78689 R34 2.61593 -0.00031 0.00005 -0.00038 -0.00032 2.61561 R35 2.04546 -0.00003 -0.00017 0.00028 0.00010 2.04556 R36 2.61411 -0.00027 -0.00002 -0.00021 -0.00023 2.61387 R37 2.04701 -0.00007 -0.00016 0.00021 0.00005 2.04706 R38 2.04221 -0.00014 0.00010 -0.00034 -0.00024 2.04197 R39 2.03979 -0.00009 -0.00032 0.00049 0.00017 2.03996 R40 2.64403 0.00010 -0.00099 0.00189 0.00089 2.64492 R41 2.64417 -0.00052 -0.00134 0.00196 0.00063 2.64479 R42 2.04237 -0.00016 -0.00036 0.00046 0.00011 2.04248 R43 2.61382 0.00021 0.00026 -0.00030 -0.00003 2.61379 R44 2.04826 -0.00009 0.00047 -0.00096 -0.00048 2.04777 R45 2.61522 0.00027 0.00046 -0.00062 -0.00016 2.61506 R46 2.04556 0.00012 0.00064 -0.00103 -0.00038 2.04517 R47 2.64317 -0.00024 -0.00102 0.00164 0.00063 2.64379 R48 2.04816 -0.00006 0.00009 -0.00023 -0.00014 2.04802 R49 2.64098 -0.00006 -0.00064 0.00110 0.00046 2.64145 R50 2.04850 -0.00011 0.00001 -0.00014 -0.00013 2.04838 R51 2.70928 0.00010 0.00111 -0.00191 -0.00080 2.70848 A1 1.56087 -0.00008 -0.00158 0.00271 0.00112 1.56199 A2 1.88052 0.00089 0.00145 -0.00038 0.00107 1.88159 A3 2.09875 0.00203 0.00045 0.00246 0.00291 2.10166 A4 1.90728 -0.00075 -0.00095 0.00051 -0.00044 1.90684 A5 2.27653 -0.00128 0.00041 -0.00281 -0.00240 2.27413 A6 1.95903 -0.00038 0.00056 -0.00157 -0.00101 1.95802 A7 1.79793 -0.00034 -0.00230 0.00358 0.00128 1.79921 A8 1.79791 -0.00139 -0.00321 0.00330 0.00009 1.79800 A9 1.87814 -0.00232 -0.00326 -0.00083 -0.00410 1.87405 A10 1.90235 0.00155 0.00051 0.00292 0.00343 1.90578 A11 1.92586 0.00094 0.00226 0.00017 0.00243 1.92830 A12 1.92195 0.00033 0.00001 -0.00067 -0.00066 1.92129 A13 1.90575 0.00183 0.00078 0.00283 0.00360 1.90935 A14 1.92914 -0.00232 -0.00035 -0.00433 -0.00468 1.92446 A15 1.94332 -0.00006 -0.00215 0.00318 0.00105 1.94437 A16 1.97409 -0.00025 -0.00289 0.00374 0.00086 1.97495 A17 1.85236 0.00034 0.00175 -0.00065 0.00110 1.85346 A18 1.91804 -0.00000 -0.00136 0.00128 -0.00006 1.91799 A19 1.90039 0.00001 0.00384 -0.00604 -0.00220 1.89819 A20 1.87185 -0.00002 0.00132 -0.00227 -0.00095 1.87091 A21 1.94620 0.00213 0.00099 0.00236 0.00334 1.94953 A22 1.88899 0.00002 0.00274 -0.00074 0.00198 1.89098 A23 1.87954 -0.00133 -0.00131 -0.00361 -0.00492 1.87462 A24 1.89526 -0.00030 -0.00177 0.00552 0.00374 1.89900 A25 1.94483 -0.00080 -0.00158 -0.00127 -0.00284 1.94199 A26 1.90802 0.00030 0.00109 -0.00241 -0.00132 1.90670 A27 2.14209 -0.00026 0.00101 -0.00227 -0.00127 2.14082 A28 2.11068 0.00053 -0.00092 0.00250 0.00157 2.11224 A29 2.03037 -0.00026 -0.00009 -0.00015 -0.00025 2.03012 A30 1.92204 0.00029 -0.00319 0.00652 0.00333 1.92537 A31 1.93341 0.00005 0.00020 -0.00023 -0.00003 1.93338 A32 1.92046 -0.00002 0.00088 -0.00167 -0.00078 1.91967 A33 1.89989 -0.00016 0.00069 -0.00160 -0.00092 1.89897 A34 1.89704 -0.00015 0.00065 -0.00158 -0.00093 1.89612 A35 1.89027 -0.00003 0.00083 -0.00160 -0.00077 1.88950 A36 1.98176 0.00026 0.00084 -0.00106 -0.00022 1.98154 A37 2.11163 -0.00036 0.00045 -0.00143 -0.00097 2.11066 A38 2.18940 0.00010 -0.00118 0.00225 0.00108 2.19048 A39 2.07752 0.00025 0.00014 0.00014 0.00027 2.07779 A40 2.04394 -0.00024 -0.00014 -0.00015 -0.00030 2.04364 A41 2.16171 -0.00001 0.00001 0.00004 0.00004 2.16176 A42 2.13073 0.00010 -0.00018 0.00052 0.00034 2.13106 A43 2.05656 0.00040 -0.00204 0.00470 0.00266 2.05923 A44 2.09589 -0.00050 0.00220 -0.00522 -0.00302 2.09287 A45 1.99955 0.00014 -0.00036 0.00084 0.00049 2.00004 A46 2.07535 -0.00028 -0.00267 0.00439 0.00172 2.07707 A47 2.20828 0.00014 0.00301 -0.00522 -0.00221 2.20607 A48 2.04510 -0.00000 0.00062 -0.00114 -0.00052 2.04458 A49 2.11300 -0.00003 0.00035 -0.00071 -0.00036 2.11265 A50 2.12508 0.00003 -0.00097 0.00185 0.00088 2.12596 A51 2.06812 0.00002 0.00095 -0.00175 -0.00081 2.06731 A52 2.12336 -0.00010 0.00059 -0.00128 -0.00068 2.12267 A53 2.09171 0.00008 -0.00154 0.00303 0.00149 2.09320 A54 1.92563 0.00129 0.00270 -0.00262 0.00007 1.92571 A55 2.14390 -0.00053 -0.00061 0.00027 -0.00034 2.14356 A56 2.21364 -0.00077 -0.00209 0.00234 0.00025 2.21389 A57 1.92354 0.00006 0.00055 -0.00094 -0.00039 1.92316 A58 2.11102 -0.00017 0.00037 -0.00105 -0.00068 2.11034 A59 2.24860 0.00011 -0.00091 0.00198 0.00107 2.24967 A60 2.06909 -0.00008 0.00039 -0.00080 -0.00041 2.06868 A61 2.08377 -0.00007 0.00090 -0.00171 -0.00081 2.08296 A62 2.13033 0.00015 -0.00130 0.00252 0.00122 2.13154 A63 2.12120 0.00033 0.00257 -0.00412 -0.00155 2.11965 A64 2.08668 -0.00022 -0.00239 0.00398 0.00159 2.08827 A65 2.07531 -0.00011 -0.00019 0.00015 -0.00004 2.07527 A66 1.99600 0.00119 0.00376 -0.00477 -0.00101 1.99499 A67 2.12733 -0.00057 -0.00134 0.00146 0.00013 2.12745 A68 2.15985 -0.00062 -0.00242 0.00331 0.00089 2.16074 A69 2.10831 0.00005 0.00023 -0.00033 -0.00009 2.10821 A70 2.10001 0.00002 -0.00070 0.00135 0.00064 2.10065 A71 2.07484 -0.00008 0.00046 -0.00101 -0.00055 2.07429 A72 2.10772 0.00011 -0.00087 0.00175 0.00088 2.10860 A73 2.07398 0.00001 -0.00208 0.00383 0.00175 2.07574 A74 2.10148 -0.00012 0.00295 -0.00558 -0.00263 2.09884 A75 2.09033 0.00000 0.00104 -0.00185 -0.00082 2.08952 A76 2.09964 -0.00001 0.00134 -0.00246 -0.00112 2.09853 A77 2.09320 0.00001 -0.00238 0.00431 0.00193 2.09513 A78 2.09075 0.00002 0.00205 -0.00368 -0.00163 2.08911 A79 2.10007 -0.00003 0.00026 -0.00053 -0.00027 2.09980 A80 2.09236 0.00001 -0.00230 0.00421 0.00191 2.09427 A81 2.09394 -0.00008 -0.00226 0.00396 0.00171 2.09565 A82 2.09354 0.00011 0.00068 -0.00106 -0.00038 2.09317 A83 2.09570 -0.00003 0.00158 -0.00291 -0.00133 2.09437 A84 3.14255 -0.00014 -0.00133 -0.00086 -0.00219 3.14036 A85 3.14079 0.00002 0.00016 0.00027 0.00043 3.14122 D1 0.00633 0.00002 -0.00002 0.00065 0.00063 0.00696 D2 3.11923 0.00003 0.00484 -0.00781 -0.00297 3.11626 D3 -0.00328 -0.00007 -0.00102 0.00036 -0.00066 -0.00393 D4 3.13189 -0.00004 -0.00054 0.00011 -0.00043 3.13146 D5 -2.81165 0.00113 0.01388 -0.00696 0.00692 -2.80473 D6 -0.72767 0.00106 0.01230 -0.00662 0.00568 -0.72198 D7 1.39379 -0.00022 0.01363 -0.00999 0.00364 1.39743 D8 3.10578 0.00009 0.00043 0.00153 0.00197 3.10775 D9 -0.00162 0.00012 0.00268 -0.00272 -0.00004 -0.00166 D10 -0.99952 -0.00034 0.00005 0.00021 0.00026 -0.99926 D11 1.08403 0.00057 0.00023 0.00794 0.00817 1.09220 D12 -3.13827 0.00021 0.00227 0.00273 0.00500 -3.13327 D13 2.09967 -0.00035 -0.00277 0.00559 0.00282 2.10249 D14 -2.09997 0.00057 -0.00259 0.01332 0.01073 -2.08924 D15 -0.03908 0.00021 -0.00055 0.00811 0.00756 -0.03152 D16 -0.00297 -0.00016 -0.00272 0.00220 -0.00051 -0.00348 D17 -3.14028 0.00002 -0.00307 0.00561 0.00253 -3.13774 D18 -3.10576 -0.00021 -0.00016 -0.00277 -0.00292 -3.10868 D19 0.04012 -0.00003 -0.00052 0.00063 0.00012 0.04024 D20 -0.00749 0.00003 0.00106 -0.00146 -0.00041 -0.00790 D21 -3.11890 0.00003 -0.00409 0.00751 0.00343 -3.11547 D22 0.00496 -0.00009 -0.00191 0.00180 -0.00012 0.00485 D23 -3.13309 -0.00002 0.00001 -0.00016 -0.00014 -3.13323 D24 0.00576 -0.00005 -0.00187 0.00244 0.00057 0.00634 D25 -3.14067 -0.00001 -0.00142 0.00229 0.00087 -3.13980 D26 0.00605 0.00012 0.00145 -0.00064 0.00081 0.00686 D27 -3.14004 -0.00007 0.00183 -0.00422 -0.00239 3.14075 D28 -0.00751 -0.00004 0.00032 -0.00118 -0.00087 -0.00838 D29 3.13902 -0.00007 -0.00015 -0.00102 -0.00117 3.13785 D30 -0.93308 0.00020 0.02622 -0.02905 -0.00282 -0.93590 D31 1.23691 -0.00005 0.02058 -0.02199 -0.00141 1.23550 D32 -2.99858 0.00001 0.02171 -0.02311 -0.00140 -2.99998 D33 -3.00452 -0.00049 0.02752 -0.03169 -0.00416 -3.00869 D34 -0.83453 -0.00073 0.02189 -0.02463 -0.00275 -0.83729 D35 1.21316 -0.00067 0.02301 -0.02576 -0.00274 1.21042 D36 1.15749 0.00100 0.02746 -0.02772 -0.00026 1.15723 D37 -2.95571 0.00076 0.02182 -0.02067 0.00115 -2.95456 D38 -0.90801 0.00081 0.02295 -0.02179 0.00116 -0.90685 D39 1.12842 0.00190 0.02947 0.02461 0.05408 1.18250 D40 -0.95141 0.00078 0.02661 0.02057 0.04718 -0.90423 D41 -3.05394 0.00111 0.02739 0.02076 0.04815 -3.00580 D42 -3.09822 0.00020 0.02581 0.02495 0.05077 -3.04746 D43 1.10513 -0.00092 0.02296 0.02091 0.04386 1.14900 D44 -0.99740 -0.00059 0.02374 0.02109 0.04483 -0.95257 D45 -0.99104 0.00120 0.02655 0.02524 0.05180 -0.93924 D46 -3.07087 0.00008 0.02370 0.02120 0.04490 -3.02597 D47 1.10978 0.00041 0.02448 0.02138 0.04587 1.15565 D48 3.13809 0.00029 0.03939 0.02822 0.06762 -3.07747 D49 0.00690 -0.00010 0.03894 0.01834 0.05729 0.06419 D50 1.07722 0.00146 0.04157 0.02742 0.06898 1.14620 D51 -2.05398 0.00107 0.04112 0.01754 0.05866 -1.99532 D52 -1.03959 0.00132 0.04128 0.02916 0.07044 -0.96915 D53 2.11240 0.00094 0.04083 0.01928 0.06012 2.17251 D54 1.12966 -0.00027 -0.00565 0.00502 -0.00063 1.12903 D55 -0.97302 -0.00029 -0.00455 0.00290 -0.00165 -0.97467 D56 -3.06266 -0.00028 -0.00629 0.00612 -0.00018 -3.06284 D57 -1.07160 0.00010 0.00065 -0.00313 -0.00248 -1.07407 D58 3.10891 0.00008 0.00175 -0.00525 -0.00350 3.10541 D59 1.01926 0.00009 0.00001 -0.00203 -0.00202 1.01724 D60 -3.11712 0.00011 -0.00241 0.00239 -0.00002 -3.11714 D61 1.06339 0.00009 -0.00132 0.00027 -0.00105 1.06234 D62 -1.02626 0.00010 -0.00306 0.00349 0.00043 -1.02583 D63 1.94935 0.00016 -0.00109 0.00279 0.00170 1.95105 D64 -1.22452 0.00017 0.00441 -0.00680 -0.00239 -1.22691 D65 -2.15012 -0.00011 -0.00706 0.01075 0.00368 -2.14644 D66 0.95919 -0.00010 -0.00156 0.00116 -0.00041 0.95879 D67 -0.08687 -0.00010 -0.00244 0.00292 0.00047 -0.08640 D68 3.02244 -0.00009 0.00306 -0.00667 -0.00361 3.01883 D69 -0.00152 0.00047 0.00379 -0.00076 0.00304 0.00151 D70 -3.13732 -0.00017 0.00045 -0.00568 -0.00522 3.14064 D71 3.13012 0.00085 0.00421 0.00871 0.01292 -3.14015 D72 -0.00568 0.00021 0.00088 0.00379 0.00466 -0.00102 D73 3.13708 0.00012 -0.00071 0.00532 0.00462 -3.14148 D74 0.00007 0.00042 0.00179 0.00636 0.00817 0.00824 D75 0.00525 -0.00024 -0.00113 -0.00394 -0.00507 0.00018 D76 -3.13176 0.00005 0.00137 -0.00290 -0.00152 -3.13328 D77 -3.13372 -0.00067 -0.00348 -0.00592 -0.00939 3.14008 D78 0.00705 -0.00054 -0.00284 -0.00448 -0.00732 -0.00026 D79 0.00218 -0.00004 -0.00020 -0.00108 -0.00128 0.00090 D80 -3.14023 0.00009 0.00043 0.00036 0.00079 -3.13944 D81 -0.00148 0.00011 0.00073 0.00146 0.00219 0.00071 D82 3.14062 0.00014 0.00068 0.00187 0.00255 -3.14001 D83 3.13544 -0.00019 -0.00185 0.00042 -0.00141 3.13402 D84 -0.00564 -0.00015 -0.00190 0.00083 -0.00106 -0.00670 D85 -0.00010 0.00010 0.00186 -0.00128 0.00058 0.00048 D86 -3.13462 0.00007 0.00132 -0.00098 0.00034 -3.13428 D87 3.13764 0.00003 -0.00027 0.00088 0.00062 3.13826 D88 0.00313 -0.00000 -0.00081 0.00118 0.00037 0.00350 D89 -3.01789 -0.00004 -0.00044 -0.00036 -0.00081 -3.01870 D90 0.12489 -0.00006 -0.00040 -0.00075 -0.00116 0.12373 D91 0.12770 0.00003 0.00175 -0.00259 -0.00084 0.12686 D92 -3.01271 0.00002 0.00179 -0.00299 -0.00119 -3.01390 D93 -3.14135 -0.00000 -0.00038 0.00075 0.00037 -3.14098 D94 0.00201 -0.00010 -0.00026 -0.00167 -0.00194 0.00007 D95 0.00106 -0.00014 -0.00101 -0.00070 -0.00172 -0.00065 D96 -3.13875 -0.00024 -0.00090 -0.00313 -0.00403 3.14040 D97 3.14104 -0.00003 0.00012 -0.00096 -0.00084 3.14020 D98 -0.00234 0.00007 0.00001 0.00148 0.00149 -0.00085 D99 -0.00105 -0.00007 0.00017 -0.00136 -0.00119 -0.00224 D100 3.13875 0.00003 0.00005 0.00109 0.00114 3.13989 D101 -3.13478 -0.00001 0.00035 -0.00092 -0.00057 -3.13535 D102 0.01484 -0.00001 0.00113 -0.00224 -0.00111 0.01373 D103 0.00564 0.00000 0.00031 -0.00053 -0.00022 0.00542 D104 -3.12793 0.00000 0.00109 -0.00185 -0.00076 -3.12869 D105 3.13596 0.00002 -0.00055 0.00129 0.00073 3.13670 D106 -0.00391 0.00001 -0.00087 0.00181 0.00094 -0.00297 D107 -0.00448 0.00000 -0.00052 0.00091 0.00039 -0.00408 D108 3.13884 -0.00000 -0.00083 0.00143 0.00060 3.13944 D109 -0.00300 -0.00000 0.00011 -0.00024 -0.00013 -0.00313 D110 -3.14075 0.00000 0.00036 -0.00055 -0.00020 -3.14095 D111 3.13068 -0.00001 -0.00066 0.00107 0.00041 3.13109 D112 -0.00707 0.00000 -0.00042 0.00076 0.00034 -0.00673 D113 0.00071 0.00000 0.00030 -0.00052 -0.00022 0.00049 D114 -3.13939 -0.00001 -0.00008 0.00001 -0.00007 -3.13946 D115 3.14055 0.00000 0.00062 -0.00104 -0.00042 3.14013 D116 0.00046 -0.00000 0.00024 -0.00052 -0.00027 0.00018 D117 -0.00086 0.00000 -0.00033 0.00063 0.00030 -0.00055 D118 -3.14122 0.00001 0.00010 0.00009 0.00018 -3.14104 D119 3.13691 -0.00000 -0.00057 0.00093 0.00037 3.13728 D120 -0.00345 0.00001 -0.00014 0.00039 0.00025 -0.00321 D121 0.00200 -0.00000 0.00012 -0.00026 -0.00013 0.00187 D122 -3.14083 -0.00001 -0.00030 0.00029 -0.00001 -3.14084 D123 -3.14108 0.00001 0.00050 -0.00078 -0.00029 -3.14137 D124 -0.00072 -0.00001 0.00007 -0.00024 -0.00016 -0.00088 Item Value Threshold Converged? Maximum Force 0.002320 0.000002 NO RMS Force 0.000533 0.000001 NO Maximum Displacement 0.377169 0.000006 NO RMS Displacement 0.061379 0.000004 NO Predicted change in Energy=-3.499064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.769959 -1.721153 2.578591 2 9 0 -3.567623 -1.052212 1.740010 3 9 0 -6.989809 -1.100473 -1.447707 4 8 0 -0.850236 0.278152 -1.256152 5 7 0 -2.152519 2.045280 0.718848 6 7 0 1.549728 -1.019649 0.246945 7 7 0 -1.854378 2.758826 -0.392869 8 7 0 -3.545731 3.728588 0.722700 9 7 0 8.647230 0.950923 -1.674252 10 6 0 -1.550094 -0.207142 -0.133564 11 6 0 -0.885468 -1.557338 0.282336 12 6 0 -1.436147 0.818126 1.018993 13 6 0 -3.024895 -0.451400 -0.484162 14 6 0 -0.813156 -2.531824 -0.897740 15 6 0 0.485018 -1.382134 0.888090 16 6 0 -3.963129 -0.860849 0.458645 17 6 0 -3.493971 -0.270054 -1.784785 18 6 0 2.662318 -0.978618 1.064515 19 6 0 -5.295443 -1.086701 0.170982 20 6 0 -4.823421 -0.484443 -2.126814 21 6 0 -3.163957 2.638911 1.366837 22 6 0 2.426450 -1.327715 2.362668 23 6 0 -5.701171 -0.889717 -1.137594 24 6 0 3.958074 -0.572704 0.489049 25 6 0 -2.718760 3.754698 -0.349409 26 6 0 5.142960 -0.651977 1.229810 27 6 0 4.012792 -0.095719 -0.825588 28 6 0 6.349871 -0.260681 0.679016 29 6 0 5.214748 0.297134 -1.387688 30 6 0 6.390072 0.216938 -0.635351 31 6 0 7.638370 0.622977 -1.210797 32 1 0 -1.527002 -1.987569 1.054230 33 1 0 -0.383879 1.062844 1.169114 34 1 0 -1.847201 0.419166 1.944298 35 1 0 -0.158020 -2.137801 -1.674130 36 1 0 -1.804096 -2.697517 -1.324278 37 1 0 -0.419184 -3.493905 -0.563762 38 1 0 -1.037309 1.233038 -1.334709 39 1 0 -2.785265 0.040651 -2.541615 40 1 0 -5.987066 -1.402907 0.941309 41 1 0 -5.179148 -0.342570 -3.140116 42 1 0 -3.576063 2.252906 2.288135 43 1 0 3.118765 -1.369423 3.189881 44 1 0 -2.746787 4.520223 -1.111898 45 1 0 5.129594 -1.028987 2.245659 46 1 0 3.097143 -0.036141 -1.399454 47 1 0 7.262033 -0.326429 1.260550 48 1 0 5.247399 0.667186 -2.405995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.468256 0.000000 3 F 8.764149 4.677096 0.000000 4 O 4.618171 4.258057 6.295368 0.000000 5 N 5.117181 3.555242 6.163530 2.952848 0.000000 6 N 2.556701 5.330814 8.706439 3.115031 4.829401 7 N 5.982218 4.691309 6.509955 2.811992 1.354234 8 N 7.195081 4.887888 6.316025 4.804900 2.185081 9 N 9.342273 12.840263 15.772652 9.530440 11.115715 10 C 3.876939 2.880077 5.667055 1.409083 2.482525 11 C 2.835500 3.094175 6.361192 2.395247 3.843803 12 C 3.707720 2.925956 6.372503 2.410633 1.452303 13 C 5.039211 2.366953 4.131617 2.420198 2.905458 14 C 3.904909 4.090729 6.364140 2.832984 5.035587 15 C 1.747547 4.154337 7.836346 3.022785 4.328096 16 C 5.257035 1.354600 3.585023 3.732018 3.433890 17 C 6.271031 3.611284 3.608892 2.751239 3.664484 18 C 2.534721 6.266887 9.974451 4.393518 5.696148 19 C 6.556539 2.334181 2.343335 4.864093 4.470731 20 C 7.413244 4.105084 2.352427 4.138334 4.650915 21 C 5.996182 3.731835 6.044981 4.219783 1.339886 22 C 1.716211 6.032621 10.160538 5.139196 5.919983 23 C 7.508451 3.585950 1.342079 4.990947 4.965231 24 C 3.981105 7.644013 11.130396 5.185511 6.651766 25 C 7.122450 5.309672 6.559025 4.049684 2.093779 26 C 4.699520 8.734686 12.432793 6.554658 7.794889 27 C 4.974579 8.059767 11.065884 4.896346 6.706729 28 C 6.072626 10.005444 13.534226 7.475076 8.809636 29 C 6.289754 9.419833 12.284467 6.066440 7.859398 30 C 6.758054 10.315462 13.469102 7.267131 8.840393 31 C 8.187154 11.708450 14.731261 8.495728 10.080079 32 H 2.769599 2.347194 6.073623 3.305960 4.094829 33 H 3.326952 3.864661 7.427382 2.591360 2.072681 34 H 3.439887 2.273002 6.345189 3.355102 2.058931 35 H 4.372685 4.945730 6.913802 2.547684 5.215605 36 H 4.776132 3.899605 5.427467 3.125556 5.175895 37 H 3.798828 4.602380 7.048616 3.859226 5.944082 38 H 5.225646 4.591160 6.394553 0.976204 2.473970 39 H 6.477660 4.487621 4.491881 2.335200 3.879372 40 H 6.959838 2.571889 2.608517 5.834537 5.161708 41 H 8.366360 5.188085 2.591748 4.761733 5.454715 42 H 5.896221 3.350271 6.070859 4.887920 2.128908 43 H 2.452403 6.849126 11.124874 6.183420 6.749269 44 H 8.058659 6.313412 7.050406 4.648966 3.135303 45 H 4.426778 8.711934 12.669885 7.051926 8.050555 46 H 4.907127 7.436916 10.143063 3.962463 6.031456 47 H 6.769750 10.864533 14.527519 8.515176 9.723797 48 H 7.113209 9.891931 12.401298 6.217285 8.150004 6 7 8 9 10 6 N 0.000000 7 N 5.125834 0.000000 8 N 6.981103 2.246243 0.000000 9 N 7.612404 10.732857 12.732992 0.000000 10 C 3.227050 2.992790 4.495078 10.377873 0.000000 11 C 2.494101 4.474813 5.933964 10.049474 1.561323 12 C 3.590115 2.436101 3.606788 10.437706 1.546786 13 C 4.667398 3.418186 4.381790 11.816147 1.535454 14 C 3.029884 5.415719 7.020367 10.110954 2.555619 15 C 1.294630 4.925564 6.511050 8.867381 2.562433 16 C 5.519206 4.274804 4.615937 12.917156 2.569199 17 C 5.488963 3.714809 4.720095 12.202941 2.551303 18 C 1.381289 6.040943 7.798365 6.858801 4.446907 19 C 6.845921 5.191043 5.152950 14.211085 3.859276 20 C 6.821892 4.726581 5.244221 13.554466 3.842475 21 C 6.071083 2.196803 1.322142 12.312663 3.599414 22 C 2.310807 6.528268 7.995163 7.758029 4.826983 23 C 7.383046 5.353904 5.425436 14.475931 4.324977 24 C 2.461403 6.757327 8.652329 5.384190 5.555285 25 C 6.431953 1.319397 1.354245 11.781430 4.136248 26 C 3.743330 7.951692 9.743709 4.825223 6.844972 27 C 2.840890 6.539064 8.611259 4.826356 5.606872 28 C 4.878944 8.807727 10.669541 3.504813 7.941826 29 C 4.223543 7.551300 9.642334 3.505922 6.898566 30 C 5.073118 8.630814 10.625261 2.590910 7.967300 31 C 6.472619 9.764381 11.767215 1.157643 9.288563 32 H 3.324882 4.972880 6.071213 10.935920 2.140399 33 H 2.987642 2.734687 4.159662 9.468801 2.160993 34 H 4.060828 3.307024 3.915301 11.113494 2.190444 35 H 2.803069 5.338184 7.185812 9.331272 2.835253 36 H 4.065971 5.535497 6.965504 11.075370 2.772054 37 H 3.264323 6.417603 7.974628 10.158225 3.502405 38 H 3.777431 1.970455 4.093029 9.694595 1.944175 39 H 5.262363 3.587775 4.983467 11.501428 2.717675 40 H 7.578409 6.014911 5.686839 15.051388 4.719314 41 H 7.563623 5.312261 5.844975 13.963904 4.714629 42 H 6.414812 3.226133 2.151544 12.915284 4.002626 43 H 3.353370 7.389904 8.745982 7.720604 5.847600 44 H 7.141196 2.101409 2.151917 11.953233 4.973650 45 H 4.100047 8.371692 10.010753 5.626678 7.138232 46 H 2.464226 5.774306 7.924928 5.643871 4.819598 47 H 5.842806 9.765324 11.555960 3.487616 8.922520 48 H 4.853481 7.672214 9.822426 3.489242 7.220409 11 12 13 14 15 11 C 0.000000 12 C 2.547301 0.000000 13 C 2.527403 2.528891 0.000000 14 C 1.532133 3.909495 3.064474 0.000000 15 C 1.508597 2.923894 3.881859 2.489223 0.000000 16 C 3.160409 3.085220 1.391696 3.815006 4.499131 17 C 3.568526 3.644166 1.394467 3.617903 4.920705 18 C 3.678791 4.475241 5.917833 4.282734 2.221393 19 C 4.436416 4.386531 2.447082 4.829228 5.832260 20 C 4.739471 4.802751 2.436000 4.667400 6.170496 21 C 4.896546 2.534084 3.604935 6.114824 5.450966 22 C 3.917819 4.618414 6.212047 4.751335 2.438545 23 C 5.064871 5.075237 2.789543 5.162048 6.528002 24 C 4.946931 5.595790 7.051504 5.340971 3.588388 25 C 5.654891 3.484405 4.219377 6.591840 6.179210 26 C 6.169224 6.744649 8.348161 6.598152 4.727190 27 C 5.230370 5.824820 7.054935 5.406439 4.127558 28 C 7.361304 7.867750 9.448576 7.678099 5.974769 29 C 6.590954 7.092105 8.322763 6.676726 5.510848 30 C 7.544778 8.021720 9.439869 7.714339 6.304567 31 C 8.924070 9.346492 10.741858 9.026576 7.719860 32 H 1.092010 2.807387 2.640104 2.148482 2.107695 33 H 2.811284 1.090730 3.464278 4.168669 2.609957 34 H 2.755652 1.088266 2.835889 4.225491 3.130416 35 H 2.166536 4.198098 3.532555 1.089605 2.747635 36 H 2.173729 4.240997 2.690945 1.091491 3.444539 37 H 2.164162 4.704566 4.006608 1.091950 2.717542 38 H 3.228635 2.423043 2.740668 3.796758 3.754655 39 H 3.759986 3.886196 2.129002 3.634442 4.947923 40 H 5.146300 5.064571 3.422249 5.605881 6.472336 41 H 5.623569 5.714496 3.421512 5.374288 7.027796 42 H 5.077450 2.872030 3.911865 6.377860 5.627257 43 H 4.952071 5.499577 7.217057 5.789630 3.497860 44 H 6.507315 4.468109 5.018808 7.315474 7.020138 45 H 6.349390 6.930043 8.618655 6.888814 4.851782 46 H 4.582973 5.208587 6.203994 4.665896 3.723942 47 H 8.297819 8.776485 10.434583 8.644690 6.868855 48 H 7.056039 7.511532 8.565951 7.017038 6.142555 16 17 18 19 20 16 C 0.000000 17 C 2.366881 0.000000 18 C 6.654134 6.820591 0.000000 19 C 1.381600 2.781589 8.008498 0.000000 20 C 2.750706 1.389383 8.152612 2.421856 0.000000 21 C 3.702946 4.301594 6.864649 4.455725 4.971394 22 C 6.683561 7.305573 1.364809 8.030517 8.568967 23 C 2.360001 2.382136 8.648997 1.384120 1.383202 24 C 7.926501 7.797108 1.474758 9.273238 9.163252 25 C 4.848162 4.342797 7.304756 5.509015 5.055600 26 C 9.141071 9.155885 2.507509 10.500969 10.517783 27 C 8.114801 7.569804 2.485111 9.413736 8.939964 28 C 10.332799 10.147494 3.776518 11.685621 11.522379 29 C 9.433096 8.736199 3.762411 10.714876 10.095643 30 C 10.466481 9.962563 4.267909 11.785623 11.333968 31 C 11.814549 11.182844 5.701162 13.119293 12.544390 32 H 2.749352 3.857309 4.309117 3.974021 4.821287 33 H 4.125093 4.491637 3.668491 5.453464 5.741670 34 H 2.884918 4.134360 4.802456 4.159646 5.123314 35 H 4.545129 3.824826 4.098559 5.558990 4.970361 36 H 3.348670 2.993379 5.348813 4.125534 3.828588 37 H 4.531871 4.619354 4.298093 5.487475 5.558534 38 H 4.020063 2.914969 4.933045 5.077401 4.232236 39 H 3.346883 1.082402 6.612053 3.863949 2.145196 40 H 2.150142 3.863996 8.660661 1.082466 3.407495 41 H 3.833849 2.163794 8.920318 3.395677 1.083259 42 H 3.632124 4.791737 7.131437 4.311796 5.342355 43 H 7.607334 8.347705 2.208677 8.943857 9.598373 44 H 5.736029 4.894672 8.014515 6.291186 5.512635 45 H 9.268188 9.549153 2.735889 10.629629 10.884740 46 H 7.347116 6.606510 2.673663 8.602641 7.966515 47 H 11.266451 11.178947 4.649856 12.627564 12.552188 48 H 9.766007 8.813391 4.629876 10.994019 10.140296 21 22 23 24 25 21 C 0.000000 22 C 6.926648 0.000000 23 C 5.016058 8.860130 0.000000 24 C 7.861826 2.535027 9.800382 0.000000 25 C 2.094918 7.723954 5.575536 8.000596 0.000000 26 C 8.936084 3.019837 11.102086 1.399631 9.149828 27 C 7.986906 3.768192 9.751352 1.399564 7.769572 28 C 9.969637 4.400736 12.203417 2.419533 9.971008 29 C 9.125461 4.947717 10.983099 2.420328 8.716268 30 C 10.057544 5.204264 12.152164 2.793282 9.775905 31 C 11.287093 6.613544 13.425237 4.226549 10.854484 32 H 4.917486 4.216302 4.840771 5.692743 6.030267 33 H 3.201862 3.877795 6.116125 4.689356 3.873456 34 H 2.644726 4.635808 5.105323 6.066529 4.140831 35 H 6.410938 4.861220 5.707199 4.906231 6.560017 36 H 6.129339 5.776457 4.300022 6.403561 6.589239 37 H 6.990882 4.621040 5.916965 5.366769 7.607644 38 H 3.714494 5.676766 5.128017 5.616106 3.186984 39 H 4.708542 7.286041 3.367398 7.418474 4.313275 40 H 4.948465 8.533063 2.160310 9.989974 6.240886 41 H 5.767395 9.439082 2.140554 9.834258 5.534362 42 H 1.080565 6.989747 5.111534 8.245241 3.153884 43 H 7.672212 1.079500 9.836078 2.938314 8.535800 44 H 3.139664 8.545956 6.164130 8.570654 1.080835 45 H 9.110916 2.722116 11.347743 2.160169 9.550638 46 H 7.349125 4.033801 8.843500 2.143723 7.021238 47 H 10.840010 5.059654 13.195191 3.401766 10.902468 48 H 9.427241 5.888763 11.131216 3.403082 8.787603 26 27 28 29 30 26 C 0.000000 27 C 2.410677 0.000000 28 C 1.383156 2.784418 0.000000 29 C 2.785186 1.383831 2.422999 0.000000 30 C 2.406061 2.405287 1.399034 1.397794 0.000000 31 C 3.716066 3.716145 2.452035 2.451818 1.433267 32 H 6.804632 6.148343 8.072673 7.525558 8.390148 33 H 5.787075 4.965060 6.880066 6.202271 7.061024 34 H 7.107756 6.502068 8.321966 7.809491 8.634127 35 H 6.224221 4.720782 7.170322 5.905725 7.035720 36 H 7.679140 6.391731 8.742914 7.631260 8.724280 37 H 6.498531 5.590941 7.603837 6.840469 7.755091 38 H 6.951673 5.246743 7.801071 6.321941 7.529113 39 H 8.806823 7.012626 9.690922 8.086875 9.372925 40 H 11.159059 10.238546 12.392477 11.566979 12.581864 41 H 11.213292 9.482075 12.145401 10.559986 11.850475 42 H 9.250933 8.532411 10.364919 9.727028 10.583751 43 H 2.907571 4.306460 4.239551 5.303271 5.277346 44 H 9.720255 8.190288 10.431376 9.016462 10.110764 45 H 1.083634 3.398646 2.129258 3.868727 3.382506 46 H 3.387869 1.082259 3.866613 2.143703 3.389880 47 H 2.144154 3.868174 1.083764 3.404904 2.156387 48 H 3.869132 2.145686 3.404949 1.083954 2.154903 31 32 33 34 35 31 C 0.000000 32 H 9.795374 0.000000 33 H 8.379376 3.259593 0.000000 34 H 9.998612 2.585947 1.776667 0.000000 35 H 8.283735 3.056244 4.287094 4.741776 0.000000 36 H 10.009932 2.497621 4.730152 4.516543 1.773485 37 H 9.071469 2.472692 4.875250 4.862276 1.772045 38 H 8.697984 4.039695 2.593273 3.474219 3.500130 39 H 10.524369 4.315901 4.536633 4.598549 3.521449 40 H 13.942320 4.499639 6.125971 4.632970 6.431048 41 H 12.997821 5.799718 6.598428 6.126449 5.530253 42 H 11.860131 4.868553 3.585875 2.543578 6.830877 43 H 6.615320 5.150365 4.718892 5.423223 5.914924 44 H 11.092782 6.966444 4.768629 5.193097 7.165690 45 H 4.579305 6.829982 5.994422 7.131875 6.674809 46 H 4.592688 5.586711 4.463498 5.986194 3.884392 47 H 2.674053 8.947015 7.771641 9.165237 8.182334 48 H 2.673424 8.056884 6.682009 8.325858 6.133688 36 37 38 39 40 36 H 0.000000 37 H 1.769350 0.000000 38 H 4.004664 4.829123 0.000000 39 H 3.153120 4.690771 2.435931 0.000000 40 H 4.930126 6.135049 6.052153 4.946327 0.000000 41 H 4.498224 6.263048 4.785068 2.497146 4.293609 42 H 6.379349 7.150178 4.539868 5.370840 4.581686 43 H 6.809995 5.578561 6.672156 8.348408 9.379411 44 H 7.282139 8.363279 3.711812 4.702355 7.056807 45 H 7.975243 6.690112 7.481074 9.311665 11.199164 46 H 5.577698 5.001906 4.325355 5.992758 9.479982 47 H 9.721013 8.506592 8.834386 10.748926 13.296591 48 H 7.887644 7.267645 6.400421 8.058202 11.903904 41 42 43 44 45 41 H 0.000000 42 H 6.226740 0.000000 43 H 10.487071 7.665190 0.000000 44 H 5.803172 4.169969 9.359377 0.000000 45 H 11.651090 9.303821 2.247418 10.203152 0.000000 46 H 8.462907 7.960510 4.779132 7.415838 4.289924 47 H 13.196557 11.188084 4.687944 11.370798 2.451799 48 H 10.501020 10.119429 6.323977 8.968143 4.952652 46 47 48 46 H 0.000000 47 H 4.950374 0.000000 48 H 2.476166 4.299951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2749503 0.0623775 0.0594671 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5352485326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.004312 0.011123 0.002638 Rot= 1.000000 -0.000511 -0.000008 0.000611 Ang= -0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2626. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3124 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3088 359. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77493821 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000390697 -0.000050197 0.000124352 2 9 0.000059838 -0.000365692 0.000091744 3 9 0.000090706 -0.000038849 0.000065771 4 8 -0.000023850 0.000356556 0.000401702 5 7 0.000598816 0.000784733 -0.001097658 6 7 0.000443588 0.000271982 0.000178847 7 7 0.001193631 -0.001718057 -0.000976578 8 7 -0.000982271 0.000438461 0.000756251 9 7 -0.000433873 -0.000123137 0.000160258 10 6 -0.000129096 -0.000082358 0.000290708 11 6 -0.000106431 0.000726426 -0.000595143 12 6 0.000354282 0.000006594 -0.000253393 13 6 -0.000095314 0.000382570 -0.000274565 14 6 0.000089109 0.000209701 0.000080692 15 6 0.000495607 0.000249823 -0.000039585 16 6 0.000179314 0.000082176 -0.000079458 17 6 0.000325041 -0.000192166 0.000380888 18 6 -0.000390379 -0.000085230 -0.000753416 19 6 -0.000226665 -0.000026288 -0.000267824 20 6 -0.000185240 -0.000106511 0.000170192 21 6 0.000000806 0.001368196 -0.001473067 22 6 -0.000214941 -0.000022791 0.000216525 23 6 -0.000063191 0.000081168 -0.000041432 24 6 -0.000085677 0.000110008 -0.000376833 25 6 -0.000152522 -0.001719261 0.002383751 26 6 -0.000274222 0.000134814 -0.000419716 27 6 -0.000325703 -0.000387786 0.000874250 28 6 -0.000248072 0.000157356 -0.000539396 29 6 0.000366213 -0.000115708 0.000561540 30 6 0.000039548 -0.000021790 0.000138684 31 6 0.000888698 0.000230040 -0.000296015 32 1 -0.000537808 -0.000108128 0.000348439 33 1 0.000255797 -0.000154685 -0.000059122 34 1 0.000047827 -0.000004457 -0.000024459 35 1 0.000090219 0.000129852 -0.000027612 36 1 0.000013656 0.000003086 0.000026252 37 1 0.000133597 -0.000049187 -0.000014876 38 1 -0.000398813 -0.000440542 0.000278210 39 1 0.000160672 0.000035976 0.000022468 40 1 0.000036723 0.000027534 -0.000087729 41 1 0.000018100 -0.000003238 0.000131659 42 1 -0.000230463 0.000165708 -0.000083092 43 1 -0.000179243 0.000036186 -0.000086961 44 1 -0.000041960 -0.000088390 0.000217712 45 1 -0.000016497 -0.000050205 0.000037318 46 1 -0.000364383 -0.000083206 0.000014433 47 1 0.000087859 0.000073226 -0.000189640 48 1 0.000127664 -0.000024315 0.000104925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002383751 RMS 0.000463592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002012054 RMS 0.000412638 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.98D-04 DEPred=-3.50D-04 R= 5.66D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 2.5227D-01 6.4885D-01 Trust test= 5.66D-01 RLast= 2.16D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00251 0.00284 0.00351 0.00671 0.00715 Eigenvalues --- 0.00994 0.01105 0.01247 0.01420 0.01629 Eigenvalues --- 0.01629 0.01665 0.01701 0.01740 0.01805 Eigenvalues --- 0.02012 0.02116 0.02124 0.02174 0.02180 Eigenvalues --- 0.02196 0.02210 0.02211 0.02217 0.02224 Eigenvalues --- 0.02237 0.02242 0.02265 0.02270 0.02296 Eigenvalues --- 0.02304 0.02306 0.02316 0.02395 0.02478 Eigenvalues --- 0.02526 0.02560 0.02587 0.03756 0.04674 Eigenvalues --- 0.04816 0.05122 0.05462 0.05572 0.05671 Eigenvalues --- 0.05847 0.06440 0.06900 0.09290 0.12688 Eigenvalues --- 0.14026 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16127 0.16902 Eigenvalues --- 0.17022 0.18254 0.18814 0.21776 0.22206 Eigenvalues --- 0.22504 0.23056 0.23323 0.23631 0.23852 Eigenvalues --- 0.24098 0.24396 0.24624 0.24817 0.24992 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26108 0.27257 0.27871 0.28995 0.29265 Eigenvalues --- 0.29714 0.30943 0.32108 0.32747 0.34556 Eigenvalues --- 0.34606 0.34631 0.34756 0.34892 0.35064 Eigenvalues --- 0.35280 0.35448 0.35514 0.35522 0.35624 Eigenvalues --- 0.35667 0.35701 0.35746 0.35894 0.35985 Eigenvalues --- 0.36145 0.38918 0.40359 0.42127 0.42708 Eigenvalues --- 0.43131 0.43302 0.44132 0.45937 0.46293 Eigenvalues --- 0.47066 0.47111 0.47522 0.47713 0.47993 Eigenvalues --- 0.48117 0.48565 0.48689 0.50096 0.51950 Eigenvalues --- 0.52429 0.52882 0.55313 0.55835 0.59735 Eigenvalues --- 0.61902 0.65764 1.29667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.66489604D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.25207 0.25105 0.49688 Iteration 1 RMS(Cart)= 0.04096781 RMS(Int)= 0.00015619 Iteration 2 RMS(Cart)= 0.00047843 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30238 -0.00015 0.00244 -0.00291 -0.00047 3.30191 R2 3.24317 -0.00000 0.00251 -0.00268 -0.00017 3.24300 R3 2.55982 0.00016 0.00229 -0.00235 -0.00006 2.55976 R4 2.53616 -0.00010 -0.00358 0.00383 0.00025 2.53641 R5 2.66278 -0.00078 -0.00423 0.00364 -0.00059 2.66219 R6 1.84476 -0.00038 -0.00059 0.00042 -0.00017 1.84459 R7 2.55913 -0.00158 -0.00190 0.00058 -0.00132 2.55781 R8 2.74445 -0.00077 -0.00241 0.00200 -0.00041 2.74404 R9 2.53202 0.00066 0.00288 -0.00243 0.00044 2.53246 R10 2.44650 -0.00036 -0.00294 0.00290 -0.00004 2.44646 R11 2.61026 -0.00099 -0.00216 0.00120 -0.00095 2.60930 R12 2.49330 0.00039 0.00093 -0.00060 0.00032 2.49362 R13 2.49849 -0.00159 -0.00447 0.00345 -0.00101 2.49747 R14 2.55915 -0.00033 -0.00164 0.00127 -0.00037 2.55878 R15 2.18763 -0.00048 -0.00085 0.00072 -0.00012 2.18750 R16 2.95047 -0.00150 -0.00113 -0.00177 -0.00289 2.94758 R17 2.92300 -0.00101 -0.00134 -0.00025 -0.00159 2.92142 R18 2.90159 -0.00029 -0.00081 0.00053 -0.00028 2.90130 R19 2.89531 -0.00023 -0.00068 0.00034 -0.00033 2.89498 R20 2.85084 -0.00050 -0.00145 0.00065 -0.00080 2.85004 R21 2.06360 0.00061 0.00193 -0.00140 0.00053 2.06413 R22 2.06118 0.00020 0.00041 -0.00013 0.00028 2.06146 R23 2.05653 -0.00004 0.00036 -0.00028 0.00009 2.05661 R24 2.62992 0.00000 -0.00094 0.00112 0.00018 2.63010 R25 2.63516 -0.00057 -0.00087 0.00032 -0.00055 2.63461 R26 2.05906 0.00012 -0.00025 0.00050 0.00024 2.05930 R27 2.06262 -0.00002 0.00026 -0.00033 -0.00007 2.06255 R28 2.06349 0.00009 0.00029 -0.00017 0.00012 2.06360 R29 2.61085 0.00020 -0.00011 0.00036 0.00025 2.61110 R30 2.62555 0.00013 -0.00038 0.00055 0.00018 2.62573 R31 2.04544 0.00010 0.00036 -0.00028 0.00008 2.04552 R32 2.57912 0.00039 0.00020 0.00022 0.00043 2.57954 R33 2.78689 -0.00027 -0.00043 0.00002 -0.00040 2.78648 R34 2.61561 -0.00026 0.00029 -0.00062 -0.00033 2.61528 R35 2.04556 -0.00009 -0.00024 0.00011 -0.00012 2.04544 R36 2.61387 -0.00021 0.00016 -0.00044 -0.00028 2.61359 R37 2.04706 -0.00013 -0.00018 -0.00000 -0.00018 2.04688 R38 2.04197 -0.00005 0.00027 -0.00039 -0.00011 2.04186 R39 2.03996 -0.00018 -0.00042 0.00018 -0.00024 2.03972 R40 2.64492 -0.00027 -0.00158 0.00141 -0.00017 2.64474 R41 2.64479 -0.00102 -0.00169 0.00060 -0.00109 2.64370 R42 2.04248 -0.00021 -0.00041 0.00010 -0.00030 2.04218 R43 2.61379 0.00031 0.00027 0.00007 0.00034 2.61413 R44 2.04777 0.00005 0.00080 -0.00079 0.00001 2.04778 R45 2.61506 0.00048 0.00054 -0.00005 0.00050 2.61556 R46 2.04517 0.00030 0.00088 -0.00049 0.00038 2.04556 R47 2.64379 -0.00063 -0.00140 0.00078 -0.00063 2.64317 R48 2.04802 -0.00003 0.00019 -0.00026 -0.00007 2.04795 R49 2.64145 -0.00031 -0.00093 0.00065 -0.00028 2.64117 R50 2.04838 -0.00010 0.00010 -0.00028 -0.00018 2.04820 R51 2.70848 0.00048 0.00162 -0.00111 0.00051 2.70899 A1 1.56199 -0.00050 -0.00229 0.00156 -0.00074 1.56125 A2 1.88159 -0.00088 0.00053 -0.00272 -0.00219 1.87940 A3 2.10166 -0.00121 -0.00176 0.00023 -0.00153 2.10013 A4 1.90684 0.00063 -0.00054 0.00146 0.00091 1.90776 A5 2.27413 0.00058 0.00217 -0.00167 0.00051 2.27464 A6 1.95802 -0.00018 0.00127 -0.00201 -0.00075 1.95727 A7 1.79921 -0.00176 -0.00307 -0.00033 -0.00340 1.79581 A8 1.79800 -0.00161 -0.00302 -0.00084 -0.00385 1.79415 A9 1.87405 0.00041 0.00007 -0.00134 -0.00128 1.87277 A10 1.90578 -0.00063 -0.00210 -0.00039 -0.00249 1.90329 A11 1.92830 -0.00015 0.00025 0.00018 0.00043 1.92873 A12 1.92129 -0.00028 0.00050 -0.00124 -0.00074 1.92055 A13 1.90935 -0.00015 -0.00198 0.00410 0.00211 1.91146 A14 1.92446 0.00078 0.00318 -0.00132 0.00185 1.92632 A15 1.94437 0.00031 -0.00275 0.00303 0.00029 1.94466 A16 1.97495 -0.00058 -0.00329 0.00045 -0.00283 1.97212 A17 1.85346 -0.00001 0.00078 -0.00007 0.00070 1.85416 A18 1.91799 0.00007 -0.00120 0.00063 -0.00055 1.91744 A19 1.89819 0.00005 0.00517 -0.00328 0.00189 1.90008 A20 1.87091 0.00017 0.00192 -0.00117 0.00076 1.87166 A21 1.94953 -0.00151 -0.00159 -0.00094 -0.00252 1.94701 A22 1.89098 0.00037 0.00103 -0.00103 0.00002 1.89099 A23 1.87462 0.00071 0.00248 -0.00076 0.00172 1.87634 A24 1.89900 0.00009 -0.00442 0.00351 -0.00091 1.89809 A25 1.94199 0.00054 0.00068 0.00075 0.00143 1.94342 A26 1.90670 -0.00018 0.00198 -0.00169 0.00030 1.90700 A27 2.14082 0.00035 0.00188 -0.00142 0.00047 2.14129 A28 2.11224 -0.00041 -0.00202 0.00151 -0.00049 2.11175 A29 2.03012 0.00006 0.00010 -0.00009 0.00002 2.03015 A30 1.92537 -0.00017 -0.00542 0.00524 -0.00017 1.92520 A31 1.93338 0.00002 0.00021 -0.00004 0.00017 1.93356 A32 1.91967 0.00005 0.00140 -0.00130 0.00010 1.91977 A33 1.89897 0.00007 0.00132 -0.00132 -0.00000 1.89897 A34 1.89612 0.00001 0.00129 -0.00161 -0.00032 1.89580 A35 1.88950 0.00002 0.00134 -0.00112 0.00022 1.88972 A36 1.98154 0.00056 0.00094 0.00014 0.00108 1.98262 A37 2.11066 -0.00028 0.00114 -0.00182 -0.00067 2.11000 A38 2.19048 -0.00028 -0.00189 0.00156 -0.00032 2.19016 A39 2.07779 0.00013 -0.00008 0.00041 0.00034 2.07813 A40 2.04364 -0.00002 0.00010 -0.00026 -0.00016 2.04348 A41 2.16176 -0.00011 -0.00002 -0.00015 -0.00018 2.16158 A42 2.13106 0.00000 -0.00042 0.00045 0.00003 2.13110 A43 2.05923 -0.00014 -0.00386 0.00393 0.00007 2.05929 A44 2.09287 0.00013 0.00428 -0.00439 -0.00010 2.09276 A45 2.00004 0.00004 -0.00069 0.00083 0.00014 2.00018 A46 2.07707 -0.00073 -0.00373 0.00243 -0.00131 2.07576 A47 2.20607 0.00069 0.00442 -0.00326 0.00116 2.20723 A48 2.04458 0.00005 0.00096 -0.00087 0.00008 2.04466 A49 2.11265 0.00001 0.00059 -0.00061 -0.00002 2.11262 A50 2.12596 -0.00006 -0.00155 0.00149 -0.00006 2.12590 A51 2.06731 0.00009 0.00147 -0.00140 0.00007 2.06738 A52 2.12267 -0.00002 0.00105 -0.00118 -0.00012 2.12255 A53 2.09320 -0.00007 -0.00253 0.00258 0.00005 2.09326 A54 1.92571 0.00072 0.00242 -0.00061 0.00181 1.92752 A55 2.14356 -0.00008 -0.00030 0.00026 -0.00004 2.14353 A56 2.21389 -0.00064 -0.00210 0.00032 -0.00179 2.21211 A57 1.92316 0.00008 0.00079 -0.00052 0.00028 1.92343 A58 2.11034 -0.00011 0.00085 -0.00136 -0.00051 2.10983 A59 2.24967 0.00003 -0.00164 0.00187 0.00024 2.24990 A60 2.06868 -0.00002 0.00066 -0.00076 -0.00010 2.06858 A61 2.08296 0.00012 0.00143 -0.00130 0.00013 2.08310 A62 2.13154 -0.00009 -0.00210 0.00207 -0.00003 2.13151 A63 2.11965 0.00078 0.00352 -0.00206 0.00146 2.12110 A64 2.08827 -0.00063 -0.00338 0.00229 -0.00109 2.08719 A65 2.07527 -0.00015 -0.00014 -0.00023 -0.00037 2.07490 A66 1.99499 0.00201 0.00421 0.00032 0.00452 1.99951 A67 2.12745 -0.00091 -0.00132 -0.00068 -0.00200 2.12545 A68 2.16074 -0.00110 -0.00289 0.00037 -0.00251 2.15822 A69 2.10821 0.00012 0.00029 -0.00004 0.00024 2.10845 A70 2.10065 -0.00008 -0.00113 0.00102 -0.00010 2.10055 A71 2.07429 -0.00004 0.00083 -0.00097 -0.00014 2.07415 A72 2.10860 -0.00004 -0.00146 0.00146 0.00000 2.10860 A73 2.07574 -0.00022 -0.00322 0.00277 -0.00045 2.07529 A74 2.09884 0.00025 0.00468 -0.00423 0.00045 2.09929 A75 2.08952 0.00020 0.00156 -0.00121 0.00035 2.08986 A76 2.09853 0.00012 0.00206 -0.00173 0.00033 2.09886 A77 2.09513 -0.00032 -0.00363 0.00295 -0.00068 2.09445 A78 2.08911 0.00038 0.00310 -0.00245 0.00064 2.08976 A79 2.09980 -0.00006 0.00044 -0.00048 -0.00004 2.09976 A80 2.09427 -0.00033 -0.00354 0.00294 -0.00060 2.09367 A81 2.09565 -0.00052 -0.00335 0.00248 -0.00086 2.09478 A82 2.09317 0.00020 0.00090 -0.00053 0.00038 2.09354 A83 2.09437 0.00032 0.00244 -0.00196 0.00048 2.09485 A84 3.14036 0.00008 0.00042 0.00111 0.00153 3.14189 A85 3.14122 -0.00000 -0.00018 0.00022 0.00004 3.14126 D1 0.00696 -0.00000 -0.00049 0.00019 -0.00030 0.00666 D2 3.11626 0.00008 0.00667 -0.00372 0.00293 3.11919 D3 -0.00393 -0.00003 -0.00044 -0.00058 -0.00102 -0.00496 D4 3.13146 -0.00003 -0.00017 -0.00069 -0.00086 3.13060 D5 -2.80473 -0.00000 0.00756 -0.00697 0.00060 -2.80413 D6 -0.72198 -0.00044 0.00704 -0.00943 -0.00240 -0.72438 D7 1.39743 0.00002 0.00978 -0.01121 -0.00143 1.39600 D8 3.10775 0.00009 -0.00108 0.00279 0.00171 3.10945 D9 -0.00166 0.00019 0.00248 0.00217 0.00466 0.00300 D10 -0.99926 0.00042 -0.00015 0.00907 0.00892 -0.99033 D11 1.09220 -0.00016 -0.00590 0.01218 0.00628 1.09848 D12 -3.13327 0.00021 -0.00165 0.00923 0.00757 -3.12570 D13 2.10249 0.00028 -0.00465 0.00991 0.00526 2.10775 D14 -2.08924 -0.00029 -0.01041 0.01302 0.00262 -2.08662 D15 -0.03152 0.00008 -0.00616 0.01007 0.00391 -0.02761 D16 -0.00348 -0.00016 -0.00211 -0.00201 -0.00413 -0.00761 D17 -3.13774 -0.00015 -0.00471 0.00182 -0.00289 -3.14064 D18 -3.10868 -0.00000 0.00204 -0.00277 -0.00073 -3.10941 D19 0.04024 0.00001 -0.00056 0.00106 0.00050 0.04074 D20 -0.00790 0.00004 0.00127 0.00026 0.00154 -0.00636 D21 -3.11547 -0.00005 -0.00631 0.00446 -0.00186 -3.11733 D22 0.00485 -0.00007 -0.00167 -0.00074 -0.00241 0.00244 D23 -3.13323 -0.00001 0.00012 -0.00043 -0.00030 -3.13353 D24 0.00634 -0.00016 -0.00214 -0.00169 -0.00383 0.00251 D25 -3.13980 -0.00007 -0.00195 0.00050 -0.00145 -3.14125 D26 0.00686 0.00005 0.00073 0.00091 0.00163 0.00849 D27 3.14075 0.00004 0.00347 -0.00312 0.00035 3.14110 D28 -0.00838 0.00007 0.00094 0.00054 0.00148 -0.00690 D29 3.13785 -0.00002 0.00074 -0.00169 -0.00095 3.13690 D30 -0.93590 0.00004 0.02617 0.00391 0.03009 -0.90582 D31 1.23550 -0.00007 0.01994 0.00749 0.02742 1.26291 D32 -2.99998 -0.00018 0.02097 0.00627 0.02724 -2.97275 D33 -3.00869 0.00071 0.02837 0.00587 0.03424 -2.97445 D34 -0.83729 0.00061 0.02214 0.00944 0.03157 -0.80572 D35 1.21042 0.00049 0.02317 0.00822 0.03139 1.24181 D36 1.15723 0.00002 0.02539 0.00566 0.03105 1.18828 D37 -2.95456 -0.00009 0.01916 0.00923 0.02838 -2.92618 D38 -0.90685 -0.00020 0.02019 0.00801 0.02820 -0.87865 D39 1.18250 -0.00043 -0.01342 -0.00560 -0.01902 1.16348 D40 -0.90423 -0.00001 -0.01087 -0.00603 -0.01690 -0.92113 D41 -3.00580 -0.00018 -0.01088 -0.00669 -0.01757 -3.02337 D42 -3.04746 -0.00046 -0.01429 -0.00819 -0.02248 -3.06993 D43 1.14900 -0.00005 -0.01174 -0.00862 -0.02036 1.12864 D44 -0.95257 -0.00022 -0.01175 -0.00928 -0.02103 -0.97360 D45 -0.93924 -0.00033 -0.01438 -0.00474 -0.01912 -0.95836 D46 -3.02597 0.00009 -0.01184 -0.00517 -0.01701 -3.04298 D47 1.15565 -0.00008 -0.01185 -0.00583 -0.01768 1.13797 D48 -3.07747 -0.00003 -0.01443 0.00852 -0.00592 -3.08339 D49 0.06419 0.00012 -0.00712 0.00336 -0.00376 0.06044 D50 1.14620 -0.00036 -0.01346 0.00755 -0.00590 1.14029 D51 -1.99532 -0.00021 -0.00614 0.00239 -0.00375 -1.99907 D52 -0.96915 -0.00041 -0.01481 0.00728 -0.00753 -0.97669 D53 2.17251 -0.00026 -0.00750 0.00212 -0.00538 2.16714 D54 1.12903 -0.00024 -0.00471 -0.00129 -0.00600 1.12303 D55 -0.97467 -0.00022 -0.00294 -0.00306 -0.00600 -0.98067 D56 -3.06284 -0.00029 -0.00564 -0.00080 -0.00645 -3.06928 D57 -1.07407 0.00024 0.00245 -0.00458 -0.00213 -1.07620 D58 3.10541 0.00025 0.00422 -0.00635 -0.00213 3.10328 D59 1.01724 0.00018 0.00152 -0.00409 -0.00257 1.01467 D60 -3.11714 -0.00004 -0.00220 -0.00163 -0.00382 -3.12097 D61 1.06234 -0.00002 -0.00043 -0.00340 -0.00382 1.05852 D62 -1.02583 -0.00010 -0.00313 -0.00114 -0.00427 -1.03010 D63 1.95105 -0.00018 -0.00227 -0.00147 -0.00374 1.94731 D64 -1.22691 -0.00006 0.00583 -0.00592 -0.00008 -1.22699 D65 -2.14644 -0.00015 -0.00923 0.00335 -0.00588 -2.15233 D66 0.95879 -0.00003 -0.00113 -0.00109 -0.00223 0.95656 D67 -0.08640 0.00005 -0.00259 -0.00090 -0.00349 -0.08989 D68 3.01883 0.00016 0.00551 -0.00534 0.00017 3.01899 D69 0.00151 -0.00013 0.00120 -0.00165 -0.00045 0.00106 D70 3.14064 0.00006 0.00432 -0.00339 0.00092 3.14156 D71 -3.14015 -0.00028 -0.00580 0.00328 -0.00252 3.14052 D72 -0.00102 -0.00008 -0.00268 0.00154 -0.00115 -0.00217 D73 -3.14148 -0.00004 -0.00410 0.00357 -0.00054 3.14116 D74 0.00824 -0.00008 -0.00447 0.00426 -0.00021 0.00802 D75 0.00018 0.00010 0.00275 -0.00127 0.00149 0.00167 D76 -3.13328 0.00006 0.00239 -0.00058 0.00181 -3.13147 D77 3.14008 0.00020 0.00383 -0.00242 0.00141 3.14149 D78 -0.00026 0.00016 0.00286 -0.00183 0.00103 0.00077 D79 0.00090 0.00001 0.00077 -0.00070 0.00007 0.00097 D80 -3.13944 -0.00004 -0.00020 -0.00012 -0.00031 -3.13975 D81 0.00071 -0.00005 -0.00097 0.00022 -0.00076 -0.00004 D82 -3.14001 -0.00004 -0.00128 0.00102 -0.00026 -3.14028 D83 3.13402 -0.00001 -0.00064 -0.00044 -0.00109 3.13294 D84 -0.00670 0.00000 -0.00095 0.00036 -0.00059 -0.00730 D85 0.00048 0.00007 0.00127 0.00085 0.00212 0.00261 D86 -3.13428 0.00007 0.00096 0.00099 0.00195 -3.13233 D87 3.13826 -0.00000 -0.00071 0.00053 -0.00017 3.13809 D88 0.00350 -0.00001 -0.00102 0.00067 -0.00035 0.00315 D89 -3.01870 -0.00005 0.00019 -0.00205 -0.00185 -3.02055 D90 0.12373 -0.00006 0.00050 -0.00270 -0.00220 0.12153 D91 0.12686 0.00003 0.00224 -0.00171 0.00053 0.12739 D92 -3.01390 0.00002 0.00254 -0.00236 0.00018 -3.01372 D93 -3.14098 -0.00003 -0.00062 0.00006 -0.00056 -3.14154 D94 0.00007 0.00005 0.00121 -0.00046 0.00075 0.00082 D95 -0.00065 0.00002 0.00035 -0.00053 -0.00018 -0.00083 D96 3.14040 0.00010 0.00219 -0.00105 0.00113 3.14154 D97 3.14020 0.00005 0.00074 0.00016 0.00090 3.14111 D98 -0.00085 -0.00003 -0.00111 0.00069 -0.00042 -0.00127 D99 -0.00224 0.00004 0.00104 -0.00062 0.00042 -0.00182 D100 3.13989 -0.00004 -0.00081 -0.00009 -0.00090 3.13899 D101 -3.13535 -0.00000 0.00075 -0.00094 -0.00019 -3.13554 D102 0.01373 0.00001 0.00187 -0.00182 0.00005 0.01377 D103 0.00542 0.00001 0.00045 -0.00030 0.00015 0.00556 D104 -3.12869 0.00002 0.00157 -0.00118 0.00039 -3.12830 D105 3.13670 -0.00000 -0.00106 0.00120 0.00014 3.13684 D106 -0.00297 -0.00001 -0.00150 0.00153 0.00002 -0.00294 D107 -0.00408 -0.00001 -0.00077 0.00057 -0.00020 -0.00428 D108 3.13944 -0.00002 -0.00121 0.00090 -0.00031 3.13912 D109 -0.00313 0.00000 0.00020 -0.00022 -0.00002 -0.00316 D110 -3.14095 0.00001 0.00047 -0.00031 0.00017 -3.14079 D111 3.13109 -0.00001 -0.00092 0.00065 -0.00026 3.13083 D112 -0.00673 -0.00000 -0.00064 0.00057 -0.00007 -0.00680 D113 0.00049 0.00001 0.00044 -0.00031 0.00013 0.00061 D114 -3.13946 -0.00001 -0.00002 -0.00014 -0.00016 -3.13962 D115 3.14013 0.00001 0.00089 -0.00064 0.00024 3.14037 D116 0.00018 0.00000 0.00043 -0.00047 -0.00005 0.00014 D117 -0.00055 -0.00000 -0.00053 0.00048 -0.00005 -0.00061 D118 -3.14104 0.00001 -0.00005 0.00039 0.00034 -3.14070 D119 3.13728 -0.00001 -0.00079 0.00055 -0.00024 3.13703 D120 -0.00321 0.00000 -0.00031 0.00046 0.00015 -0.00306 D121 0.00187 0.00000 0.00021 -0.00021 0.00000 0.00187 D122 -3.14084 -0.00002 -0.00027 -0.00012 -0.00039 -3.14122 D123 -3.14137 0.00001 0.00067 -0.00038 0.00029 -3.14108 D124 -0.00088 -0.00000 0.00019 -0.00029 -0.00010 -0.00099 Item Value Threshold Converged? Maximum Force 0.002012 0.000002 NO RMS Force 0.000413 0.000001 NO Maximum Displacement 0.160241 0.000006 NO RMS Displacement 0.040994 0.000004 NO Predicted change in Energy=-8.370239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747198 -1.750397 2.558819 2 9 0 -3.545123 -1.072170 1.753428 3 9 0 -7.023198 -1.089023 -1.373352 4 8 0 -0.873267 0.253332 -1.286899 5 7 0 -2.104965 2.039355 0.691293 6 7 0 1.540253 -1.026639 0.237779 7 7 0 -1.803439 2.732994 -0.431206 8 7 0 -3.460935 3.754244 0.695725 9 7 0 8.632080 1.004885 -1.630516 10 6 0 -1.556818 -0.226822 -0.152508 11 6 0 -0.891440 -1.578179 0.252530 12 6 0 -1.413290 0.799216 0.994923 13 6 0 -3.038923 -0.461762 -0.477044 14 6 0 -0.804624 -2.538124 -0.938208 15 6 0 0.473707 -1.401341 0.868727 16 6 0 -3.962261 -0.871370 0.480428 17 6 0 -3.529695 -0.273616 -1.768350 18 6 0 2.646061 -0.985362 1.063642 19 6 0 -5.300585 -1.089781 0.215141 20 6 0 -4.866124 -0.479981 -2.087747 21 6 0 -3.096879 2.661264 1.343411 22 6 0 2.402364 -1.343993 2.357982 23 6 0 -5.728315 -0.884920 -1.085005 24 6 0 3.942470 -0.566577 0.499530 25 6 0 -2.643682 3.749365 -0.383866 26 6 0 5.123884 -0.641145 1.246129 27 6 0 4.001065 -0.081820 -0.811476 28 6 0 6.330999 -0.237483 0.704325 29 6 0 5.203422 0.323468 -1.364467 30 6 0 6.375358 0.248070 -0.606644 31 6 0 7.624007 0.666578 -1.172998 32 1 0 -1.536363 -2.019482 1.015697 33 1 0 -0.354740 1.022051 1.135749 34 1 0 -1.825871 0.413542 1.925222 35 1 0 -0.148680 -2.129379 -1.706442 36 1 0 -1.791746 -2.707331 -1.372061 37 1 0 -0.403799 -3.500600 -0.613451 38 1 0 -1.057688 1.208939 -1.361730 39 1 0 -2.832733 0.035716 -2.536624 40 1 0 -5.979937 -1.406695 0.995934 41 1 0 -5.238693 -0.332568 -3.094077 42 1 0 -3.508591 2.292747 2.271947 43 1 0 3.088154 -1.386055 3.190427 44 1 0 -2.662461 4.508565 -1.152708 45 1 0 5.107914 -1.024398 2.259604 46 1 0 3.087892 -0.026162 -1.390047 47 1 0 7.240569 -0.299783 1.290215 48 1 0 5.239066 0.699446 -2.380401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.419578 0.000000 3 F 8.733753 4.676969 0.000000 4 O 4.629296 4.259032 6.295319 0.000000 5 N 5.097520 3.589398 6.183731 2.936018 0.000000 6 N 2.557340 5.306629 8.713916 3.128585 4.784726 7 N 5.962113 4.720737 6.537686 2.783192 1.353535 8 N 7.174997 4.941670 6.358305 4.783640 2.186212 9 N 9.344167 12.808181 15.796782 9.541202 11.033814 10 C 3.870538 2.881070 5.667025 1.408770 2.479521 11 C 2.834389 3.090432 6.362486 2.392614 3.840795 12 C 3.689716 2.936346 6.375363 2.407556 1.452085 13 C 5.021132 2.367243 4.131739 2.420184 2.914254 14 C 3.906131 4.111478 6.399992 2.813987 5.029858 15 C 1.747297 4.128201 7.831223 3.032986 4.303420 16 C 5.222203 1.354567 3.585138 3.732329 3.459239 17 C 6.260758 3.611211 3.609082 2.750651 3.664633 18 C 2.535056 6.230096 9.972174 4.409658 5.644449 19 C 6.519579 2.334155 2.343226 4.864280 4.497800 20 C 7.396885 4.104918 2.352501 4.137875 4.657695 21 C 5.976362 3.782534 6.071362 4.202513 1.340120 22 C 1.716121 5.984310 10.140467 5.154257 5.877151 23 C 7.480560 3.585818 1.342209 4.990778 4.983502 24 C 3.981440 7.608675 11.136720 5.201433 6.587801 25 C 7.099637 5.350498 6.600701 4.021453 2.090531 26 C 4.702018 8.694528 12.434383 6.571312 7.729759 27 C 4.972996 8.031468 11.084428 4.908917 6.636361 28 C 6.075104 9.966700 13.541656 7.490482 8.737828 29 C 6.288959 9.391810 12.307942 6.077588 7.783503 30 C 6.759453 10.282457 13.486919 7.280477 8.764087 31 C 8.188939 11.676330 14.753403 8.508079 10.000649 32 H 2.769167 2.340248 6.056291 3.302624 4.111290 33 H 3.305430 3.865984 7.431053 2.594037 2.072615 34 H 3.421222 2.278746 6.336443 3.354228 2.060035 35 H 4.374777 4.962279 6.960768 2.525540 5.191775 36 H 4.776377 3.939132 5.476040 3.101029 5.185226 37 H 3.801486 4.622478 7.085873 3.842647 5.940322 38 H 5.233162 4.592929 6.392814 0.976112 2.449751 39 H 6.478398 4.487700 4.492019 2.334240 3.868290 40 H 6.914846 2.571775 2.608222 5.834817 5.194562 41 H 8.354421 5.187821 2.591829 4.760894 5.456674 42 H 5.877164 3.404829 6.089091 4.875400 2.129047 43 H 2.451887 6.794399 11.097556 6.198943 6.704296 44 H 8.035908 6.353686 7.099135 4.618034 3.131795 45 H 4.430851 8.667961 12.663586 7.069993 7.991983 46 H 4.903609 7.414341 10.166814 3.972347 5.963565 47 H 6.773293 10.823230 14.531777 8.531225 9.652424 48 H 7.111575 9.868593 12.432855 6.225382 8.072512 6 7 8 9 10 6 N 0.000000 7 N 5.075693 0.000000 8 N 6.933862 2.249493 0.000000 9 N 7.609969 10.645411 12.617900 0.000000 10 C 3.222402 2.983120 4.493779 10.368956 0.000000 11 C 2.493500 4.459310 5.935778 10.045671 1.559791 12 C 3.553931 2.434247 3.607571 10.384829 1.545946 13 C 4.668931 3.425637 4.396384 11.819216 1.535304 14 C 3.027538 5.388819 7.022793 10.103643 2.554454 15 C 1.294611 4.895707 6.487789 8.865393 2.558407 16 C 5.510050 4.299189 4.657680 12.907124 2.569476 17 C 5.504178 3.715860 4.722293 12.229569 2.550565 18 C 1.380784 5.988222 7.739163 6.859446 4.440562 19 C 6.841166 5.221245 5.203831 14.209617 3.859489 20 C 6.837293 4.737866 5.258416 13.587325 3.841972 21 C 6.027109 2.197134 1.321605 12.212957 3.598694 22 C 2.310673 6.487694 7.945653 7.761102 4.819310 23 C 7.389311 5.377862 5.462038 14.494478 4.324816 24 C 2.459841 6.690958 8.574287 5.385075 5.548221 25 C 6.379809 1.319568 1.354047 11.671723 4.128543 26 C 3.742698 7.885814 9.660306 4.826173 6.838101 27 C 2.837114 6.462201 8.524581 4.826806 5.598689 28 C 4.877671 8.733971 10.574305 3.505701 7.934225 29 C 4.220045 7.468125 9.543882 3.505825 6.890029 30 C 5.071112 8.549758 10.523407 2.591115 7.959345 31 C 6.470652 9.679725 11.657691 1.157577 9.280469 32 H 3.325126 4.975026 6.094446 10.933731 2.139801 33 H 2.931635 2.735215 4.160162 9.402950 2.159695 34 H 4.031424 3.306526 3.917319 11.061722 2.190757 35 H 2.801522 5.292176 7.166482 9.323686 2.831481 36 H 4.064299 5.521094 6.986694 11.068129 2.774063 37 H 3.259512 6.391393 7.980777 10.147952 3.501363 38 H 3.782265 1.935139 4.060455 9.695643 1.942358 39 H 5.286674 3.573170 4.966908 11.541329 2.716781 40 H 7.567860 6.051189 5.750721 15.040778 4.719640 41 H 7.585322 5.318789 5.850218 14.011750 4.713832 42 H 6.375499 3.226204 2.150051 12.817321 4.004451 43 H 3.353104 7.349182 8.691190 7.726138 5.839075 44 H 7.087647 2.100271 2.150178 11.835148 4.964548 45 H 4.100730 8.314160 9.935105 5.627679 7.132535 46 H 2.458853 5.697143 7.844046 5.644369 4.810935 47 H 5.842050 9.693045 11.459091 3.488428 8.915200 48 H 4.849273 7.584956 9.720307 3.488290 7.211485 11 12 13 14 15 11 C 0.000000 12 C 2.544696 0.000000 13 C 2.527914 2.529711 0.000000 14 C 1.531956 3.904524 3.084809 0.000000 15 C 1.508176 2.901574 3.877175 2.488256 0.000000 16 C 3.159345 3.090763 1.391792 3.842039 4.484357 17 C 3.570187 3.642227 1.394176 3.639113 4.924751 18 C 3.677397 4.434836 5.913284 4.280853 2.220395 19 C 4.436270 4.391746 2.447170 4.862260 5.819509 20 C 4.741418 4.802214 2.435848 4.696080 6.172798 21 C 4.901720 2.534391 3.615343 6.123222 5.429472 22 C 3.916237 4.583720 6.198654 4.751378 2.437393 23 C 5.066060 5.077584 2.789535 5.195898 6.522947 24 C 4.944799 5.549321 7.050145 5.337508 3.586845 25 C 5.644296 3.481136 4.230661 6.574340 6.149543 26 C 6.168419 6.698685 8.344635 6.596747 4.726994 27 C 5.225687 5.775338 7.058161 5.398531 4.123890 28 C 7.359701 7.818772 9.446766 7.675154 5.974066 29 C 6.586218 7.040875 8.327086 6.668360 5.507478 30 C 7.541864 7.970685 9.441894 7.708759 6.302917 31 C 8.920981 9.294633 10.745026 9.020370 7.718272 32 H 1.092290 2.821460 2.629155 2.149925 2.108099 33 H 2.798092 1.090878 3.465205 4.144701 2.574968 34 H 2.763695 1.088313 2.829936 4.237276 3.114168 35 H 2.166353 4.180105 3.556104 1.089734 2.747526 36 H 2.173668 4.247554 2.720126 1.091452 3.443692 37 H 2.164121 4.700463 4.024553 1.092011 2.715466 38 H 3.225135 2.418292 2.738467 3.779404 3.759477 39 H 3.762002 3.881955 2.128818 3.645931 4.959243 40 H 5.145373 5.071520 3.422298 5.639583 6.454900 41 H 5.625827 5.712667 3.421189 5.401223 7.034032 42 H 5.090343 2.872580 3.919803 6.399519 5.610171 43 H 4.950284 5.464306 7.200399 5.790217 3.496550 44 H 6.493047 4.464529 5.030149 7.290638 6.989188 45 H 6.350375 6.888474 8.612593 6.890245 4.853091 46 H 4.576232 5.160423 6.209766 4.654654 3.718487 47 H 8.297027 8.728360 10.431559 8.642984 6.868880 48 H 7.050035 7.460335 8.572997 7.006281 6.138304 16 17 18 19 20 16 C 0.000000 17 C 2.366733 0.000000 18 C 6.634987 6.831305 0.000000 19 C 1.381735 2.781440 7.992499 0.000000 20 C 2.750577 1.389476 8.162082 2.421550 0.000000 21 C 3.738064 4.299291 6.808635 4.494402 4.976996 22 C 6.652596 7.304906 1.365035 7.999488 8.563991 23 C 2.360024 2.382138 8.646210 1.383944 1.383054 24 C 7.910628 7.814241 1.474544 9.262218 9.181113 25 C 4.882299 4.345825 7.245296 5.552953 5.072458 26 C 9.121257 9.170965 2.508265 10.484930 10.532851 27 C 8.105983 7.593730 2.483645 9.412258 8.967410 28 C 10.315190 10.166057 3.777195 11.673022 11.542531 29 C 9.425551 8.762817 3.761495 10.715716 10.127409 30 C 10.454723 9.986581 4.268357 11.781036 11.361983 31 C 11.804266 11.209081 5.701878 13.117042 12.575959 32 H 2.736723 3.843480 4.308640 3.959115 4.805073 33 H 4.126584 4.493649 3.611055 5.456073 5.744529 34 H 2.881421 4.125249 4.764182 4.154274 5.113261 35 H 4.572569 3.857325 4.097892 5.596014 5.012004 36 H 3.393170 3.016701 5.347145 4.177036 3.863301 37 H 4.557639 4.638798 4.294265 5.520609 5.586594 38 H 4.019673 2.911035 4.941168 5.076692 4.228917 39 H 3.346825 1.082445 6.634886 3.863838 2.145253 40 H 2.150195 3.863782 8.636547 1.082401 3.407119 41 H 3.833624 2.163724 8.937679 3.395309 1.083161 42 H 3.664285 4.786507 7.077128 4.345478 5.342082 43 H 7.570822 8.344035 2.208895 8.905675 9.589089 44 H 5.770642 4.899017 7.954612 6.338154 5.533175 45 H 9.244293 9.560145 2.737255 10.607589 10.893910 46 H 7.342868 6.633010 2.671305 8.606652 7.997444 47 H 11.246594 11.196165 4.650899 12.611916 12.570406 48 H 9.763002 8.843790 4.628573 11.001018 10.177994 21 22 23 24 25 21 C 0.000000 22 C 6.878452 0.000000 23 C 5.039552 8.841541 0.000000 24 C 7.789963 2.535773 9.804906 0.000000 25 C 2.091133 7.676106 5.610985 7.923708 0.000000 26 C 8.859814 3.022728 11.102425 1.399539 9.070201 27 C 7.908783 3.767545 9.766300 1.398986 7.682024 28 C 9.884131 4.403762 12.208518 2.419775 9.880487 29 C 9.038411 4.948027 11.001871 2.420055 8.618317 30 C 9.967422 5.206569 12.165993 2.793961 9.677385 31 C 11.191447 6.616326 13.442447 4.227498 10.749500 32 H 4.944895 4.215636 4.824172 5.691659 6.038587 33 H 3.201478 3.833229 6.119117 4.625423 3.871269 34 H 2.646926 4.599367 5.096719 6.022208 4.138650 35 H 6.398729 4.862530 5.750408 4.903690 6.521800 36 H 6.156214 5.776025 4.347431 6.400540 6.587204 37 H 7.003610 4.621138 5.951018 5.360716 7.591560 38 H 3.685829 5.685567 5.125971 5.623018 3.150454 39 H 4.692329 7.298425 3.367367 7.448783 4.296662 40 H 4.998105 8.492472 2.160062 9.970275 6.294395 41 H 5.765561 9.441063 2.140372 9.862177 5.544502 42 H 1.080505 6.940653 5.127754 8.175299 3.150103 43 H 7.618851 1.079371 9.811248 2.939784 8.485403 44 H 3.135578 8.498814 6.204331 8.491883 1.080673 45 H 9.041136 2.726136 11.341504 2.160027 9.479662 46 H 7.276362 4.031668 8.863184 2.143095 6.936710 47 H 10.753300 5.063471 13.197576 3.402032 10.811872 48 H 9.338280 5.888531 11.156689 3.402643 8.684807 26 27 28 29 30 26 C 0.000000 27 C 2.409836 0.000000 28 C 1.383337 2.783968 0.000000 29 C 2.784244 1.384095 2.421982 0.000000 30 C 2.406171 2.405837 1.398703 1.397647 0.000000 31 C 3.716575 3.717056 2.452252 2.452268 1.433537 32 H 6.805278 6.144608 8.072661 7.521921 8.388631 33 H 5.726581 4.897271 6.817013 6.134514 6.994942 34 H 7.062055 6.456631 8.273388 7.761515 8.584748 35 H 6.223540 4.713156 7.167796 5.897321 7.030284 36 H 7.677889 6.384686 8.740166 7.623527 8.719051 37 H 6.495368 5.579435 7.598814 6.828503 7.746583 38 H 6.959567 5.249744 7.807267 6.323414 7.532835 39 H 8.836013 7.049166 9.723805 8.126287 9.410572 40 H 11.132992 10.229488 12.369771 11.559951 12.568207 41 H 11.239021 9.520833 12.177630 10.604701 11.891621 42 H 9.174947 8.458191 10.279934 9.643689 10.495687 43 H 2.911938 4.306933 4.244522 5.305081 5.281461 44 H 9.638522 8.098805 10.337111 8.912462 10.006607 45 H 1.083637 3.397809 2.129334 3.867784 3.382450 46 H 3.387166 1.082463 3.866367 2.144378 3.390628 47 H 2.144488 3.867687 1.083728 3.403784 2.155645 48 H 3.868097 2.145821 3.403776 1.083860 2.154325 31 32 33 34 35 31 C 0.000000 32 H 9.793758 0.000000 33 H 8.313669 3.265206 0.000000 34 H 9.948025 2.613552 1.777013 0.000000 35 H 8.277475 3.057415 4.248768 4.740085 0.000000 36 H 10.003964 2.497948 4.718304 4.540164 1.773557 37 H 9.062237 2.475992 4.849380 4.877259 1.771995 38 H 8.700667 4.037819 2.601243 3.467970 3.476994 39 H 10.564132 4.303881 4.538682 4.589618 3.546967 40 H 13.930902 4.485671 6.128719 4.629590 6.467509 41 H 13.043691 5.783006 6.601471 6.115341 5.573355 42 H 11.766343 4.905421 3.585023 2.546208 6.831674 43 H 6.620177 5.149451 4.676986 5.383952 5.916836 44 H 10.980560 6.970328 4.766381 5.190641 7.119552 45 H 4.579616 6.832563 5.940673 7.089207 6.676996 46 H 4.593837 5.580741 4.396603 5.943856 3.872858 47 H 2.673630 8.948032 7.711021 9.116601 8.180976 48 H 2.673359 8.051863 6.614987 8.278494 6.122440 36 37 38 39 40 36 H 0.000000 37 H 1.769509 0.000000 38 H 3.984484 4.813237 0.000000 39 H 3.156607 4.701473 2.430559 0.000000 40 H 4.983974 6.169917 6.052161 4.946150 0.000000 41 H 4.526178 6.290162 4.781011 2.497004 4.293178 42 H 6.420835 7.178309 4.514994 5.354748 4.628350 43 H 6.809955 5.579832 6.681626 8.359273 9.329872 44 H 7.271549 8.339010 3.675122 4.685147 7.114254 45 H 7.976625 6.690665 7.491094 9.337104 11.166175 46 H 5.567752 4.986656 4.325750 6.030943 9.477569 47 H 9.719399 8.503266 8.841387 10.780941 13.270028 48 H 7.877511 7.252891 6.398936 8.100548 11.903844 41 42 43 44 45 41 H 0.000000 42 H 6.219303 0.000000 43 H 10.485285 7.608826 0.000000 44 H 5.817426 4.165819 9.310153 0.000000 45 H 11.670167 9.232972 2.253144 10.130957 0.000000 46 H 8.504682 7.893107 4.778081 7.327117 4.289162 47 H 13.227058 11.100877 4.693970 11.276440 2.452142 48 H 10.552621 10.035161 6.325335 8.857242 4.951614 46 47 48 46 H 0.000000 47 H 4.950091 0.000000 48 H 2.476864 4.298592 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2755420 0.0627450 0.0595601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5506563323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.002056 -0.001688 0.004525 Rot= 1.000000 -0.000062 -0.000120 -0.000013 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41895507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1290 580. Error on total polarization charges = 0.00968 SCF Done: E(RCAM-B3LYP) = -1794.77501221 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000234412 -0.000016727 -0.000059976 2 9 0.000151806 -0.000261360 0.000019128 3 9 0.000169293 0.000018180 0.000073628 4 8 0.000007194 -0.000457194 0.000193839 5 7 -0.000162507 -0.000393616 -0.000153509 6 7 0.000064794 -0.000054332 0.000229380 7 7 -0.000017575 0.000196143 0.000293792 8 7 0.000157503 -0.000134747 -0.000096573 9 7 -0.000287566 -0.000098578 0.000161586 10 6 0.000112554 0.000063395 -0.000091648 11 6 0.000014736 0.000187071 -0.000291042 12 6 0.000158229 0.000182275 -0.000056828 13 6 0.000085844 0.000134475 -0.000188266 14 6 0.000007173 0.000105823 0.000013771 15 6 0.000343023 -0.000192989 0.000018059 16 6 0.000029224 0.000044099 -0.000015074 17 6 0.000157097 -0.000138725 0.000134621 18 6 -0.000137199 0.000164523 -0.000251401 19 6 -0.000035802 0.000019294 -0.000095872 20 6 -0.000081505 -0.000072263 0.000110029 21 6 0.000324108 0.000544083 -0.000286192 22 6 0.000031662 -0.000058838 0.000074876 23 6 -0.000209751 -0.000001242 -0.000139843 24 6 0.000068623 0.000024133 -0.000131318 25 6 -0.000456429 -0.000035021 0.000254296 26 6 -0.000116473 0.000108108 -0.000276479 27 6 -0.000149419 -0.000143636 0.000298678 28 6 -0.000256080 0.000040374 -0.000239030 29 6 0.000172650 -0.000095952 0.000380424 30 6 0.000050938 -0.000004042 0.000049076 31 6 0.000514858 0.000179097 -0.000272813 32 1 -0.000179087 -0.000126695 0.000247807 33 1 -0.000021932 -0.000007239 -0.000067308 34 1 -0.000025278 -0.000031798 -0.000024930 35 1 -0.000040443 0.000088358 0.000139182 36 1 -0.000155364 0.000055688 -0.000030999 37 1 0.000003100 -0.000053167 0.000030539 38 1 0.000014572 0.000165886 -0.000057753 39 1 0.000137109 0.000041196 0.000048949 40 1 0.000013146 0.000013103 -0.000043473 41 1 -0.000009354 -0.000001876 0.000066779 42 1 -0.000096492 0.000031945 0.000024469 43 1 -0.000030532 0.000007466 -0.000069050 44 1 -0.000025565 0.000024289 0.000043618 45 1 -0.000029291 -0.000050643 0.000072531 46 1 -0.000173459 -0.000053774 0.000029250 47 1 0.000066273 0.000042815 -0.000095577 48 1 0.000076006 0.000002636 0.000026648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544083 RMS 0.000160938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477947 RMS 0.000140024 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= -7.40D-05 DEPred=-8.37D-05 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 4.2426D-01 3.3341D-01 Trust test= 8.84D-01 RLast= 1.11D-01 DXMaxT set to 3.33D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00226 0.00344 0.00465 0.00675 0.00704 Eigenvalues --- 0.00931 0.01104 0.01245 0.01448 0.01629 Eigenvalues --- 0.01630 0.01670 0.01704 0.01761 0.01805 Eigenvalues --- 0.02013 0.02117 0.02124 0.02174 0.02180 Eigenvalues --- 0.02186 0.02210 0.02211 0.02217 0.02225 Eigenvalues --- 0.02237 0.02242 0.02265 0.02270 0.02302 Eigenvalues --- 0.02304 0.02316 0.02330 0.02392 0.02504 Eigenvalues --- 0.02539 0.02587 0.02615 0.03788 0.04666 Eigenvalues --- 0.04823 0.05122 0.05485 0.05585 0.05671 Eigenvalues --- 0.05849 0.06499 0.07281 0.09294 0.12741 Eigenvalues --- 0.14846 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16029 0.16092 0.16967 Eigenvalues --- 0.17271 0.18614 0.19014 0.21903 0.22275 Eigenvalues --- 0.22574 0.23028 0.23300 0.23644 0.23945 Eigenvalues --- 0.24153 0.24227 0.24745 0.24827 0.24994 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25059 Eigenvalues --- 0.25825 0.26535 0.27655 0.29130 0.29282 Eigenvalues --- 0.29589 0.31354 0.32031 0.32770 0.34543 Eigenvalues --- 0.34561 0.34646 0.34731 0.34919 0.35056 Eigenvalues --- 0.35230 0.35456 0.35506 0.35522 0.35624 Eigenvalues --- 0.35635 0.35675 0.35726 0.35897 0.35961 Eigenvalues --- 0.36107 0.39476 0.40347 0.42130 0.42728 Eigenvalues --- 0.43235 0.43308 0.44218 0.45977 0.46151 Eigenvalues --- 0.46906 0.47073 0.47559 0.47771 0.47962 Eigenvalues --- 0.48140 0.48407 0.48583 0.49824 0.51838 Eigenvalues --- 0.52601 0.52963 0.55027 0.56065 0.59224 Eigenvalues --- 0.61889 0.65792 1.29814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-5.97947545D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.09315 0.19194 0.27838 0.62283 Iteration 1 RMS(Cart)= 0.01296424 RMS(Int)= 0.00003431 Iteration 2 RMS(Cart)= 0.00007010 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30191 -0.00012 0.00351 -0.00360 -0.00009 3.30182 R2 3.24300 0.00015 0.00327 -0.00304 0.00023 3.24323 R3 2.55976 0.00010 0.00289 -0.00275 0.00013 2.55990 R4 2.53641 -0.00018 -0.00468 0.00448 -0.00020 2.53621 R5 2.66219 -0.00020 -0.00458 0.00423 -0.00035 2.66184 R6 1.84459 0.00016 -0.00053 0.00061 0.00008 1.84466 R7 2.55781 -0.00008 -0.00091 0.00068 -0.00023 2.55758 R8 2.74404 0.00032 -0.00249 0.00268 0.00019 2.74423 R9 2.53246 0.00010 0.00307 -0.00285 0.00021 2.53267 R10 2.44646 -0.00026 -0.00357 0.00334 -0.00023 2.44623 R11 2.60930 -0.00037 -0.00163 0.00120 -0.00042 2.60888 R12 2.49362 0.00017 0.00080 -0.00063 0.00016 2.49379 R13 2.49747 -0.00028 -0.00441 0.00399 -0.00041 2.49706 R14 2.55878 -0.00048 -0.00163 0.00123 -0.00040 2.55838 R15 2.18750 -0.00034 -0.00091 0.00079 -0.00012 2.18738 R16 2.94758 -0.00018 0.00175 -0.00229 -0.00054 2.94704 R17 2.92142 0.00017 0.00009 -0.00009 0.00000 2.92142 R18 2.90130 -0.00036 -0.00067 0.00026 -0.00041 2.90089 R19 2.89498 -0.00026 -0.00047 0.00015 -0.00033 2.89465 R20 2.85004 -0.00006 -0.00093 0.00073 -0.00020 2.84984 R21 2.06413 0.00033 0.00179 -0.00140 0.00039 2.06452 R22 2.06146 -0.00003 0.00020 -0.00019 0.00001 2.06147 R23 2.05661 -0.00000 0.00037 -0.00033 0.00004 2.05666 R24 2.63010 -0.00009 -0.00135 0.00129 -0.00006 2.63004 R25 2.63461 -0.00031 -0.00047 0.00018 -0.00029 2.63432 R26 2.05930 -0.00009 -0.00057 0.00051 -0.00006 2.05924 R27 2.06255 0.00014 0.00039 -0.00027 0.00013 2.06267 R28 2.06360 0.00006 0.00023 -0.00016 0.00007 2.06368 R29 2.61110 0.00006 -0.00041 0.00047 0.00006 2.61116 R30 2.62573 0.00009 -0.00066 0.00072 0.00006 2.62579 R31 2.04552 0.00007 0.00035 -0.00028 0.00007 2.04560 R32 2.57954 0.00010 -0.00021 0.00033 0.00012 2.57966 R33 2.78648 -0.00008 -0.00009 -0.00004 -0.00013 2.78636 R34 2.61528 -0.00004 0.00072 -0.00077 -0.00005 2.61523 R35 2.04544 -0.00004 -0.00016 0.00010 -0.00006 2.04538 R36 2.61359 -0.00009 0.00049 -0.00057 -0.00008 2.61352 R37 2.04688 -0.00006 -0.00003 -0.00005 -0.00008 2.04680 R38 2.04186 0.00004 0.00046 -0.00042 0.00003 2.04189 R39 2.03972 -0.00007 -0.00026 0.00016 -0.00010 2.03961 R40 2.64474 -0.00020 -0.00176 0.00155 -0.00021 2.64454 R41 2.64370 -0.00043 -0.00091 0.00044 -0.00046 2.64324 R42 2.04218 -0.00001 -0.00017 0.00012 -0.00006 2.04212 R43 2.61413 0.00009 -0.00004 0.00014 0.00010 2.61423 R44 2.04778 0.00009 0.00097 -0.00087 0.00010 2.04788 R45 2.61556 0.00021 0.00013 0.00008 0.00021 2.61577 R46 2.04556 0.00013 0.00067 -0.00048 0.00018 2.04574 R47 2.64317 -0.00028 -0.00105 0.00075 -0.00030 2.64286 R48 2.04795 0.00000 0.00031 -0.00031 0.00000 2.04795 R49 2.64117 -0.00018 -0.00084 0.00066 -0.00018 2.64099 R50 2.04820 -0.00002 0.00032 -0.00035 -0.00004 2.04816 R51 2.70899 0.00026 0.00144 -0.00113 0.00031 2.70931 A1 1.56125 -0.00015 -0.00202 0.00173 -0.00030 1.56095 A2 1.87940 0.00012 0.00310 -0.00297 0.00013 1.87953 A3 2.10013 0.00048 -0.00043 0.00092 0.00049 2.10062 A4 1.90776 -0.00038 -0.00170 0.00129 -0.00040 1.90735 A5 2.27464 -0.00010 0.00208 -0.00214 -0.00006 2.27458 A6 1.95727 0.00008 0.00237 -0.00237 -0.00000 1.95727 A7 1.79581 0.00009 -0.00008 -0.00019 -0.00027 1.79553 A8 1.79415 -0.00006 0.00044 -0.00114 -0.00070 1.79344 A9 1.87277 0.00000 0.00133 -0.00179 -0.00045 1.87231 A10 1.90329 -0.00007 0.00022 -0.00008 0.00014 1.90343 A11 1.92873 0.00006 -0.00007 0.00016 0.00009 1.92882 A12 1.92055 0.00028 0.00141 -0.00085 0.00057 1.92112 A13 1.91146 -0.00041 -0.00467 0.00379 -0.00088 1.91059 A14 1.92632 0.00014 0.00178 -0.00126 0.00052 1.92684 A15 1.94466 -0.00034 -0.00373 0.00296 -0.00076 1.94390 A16 1.97212 0.00024 -0.00101 0.00103 0.00004 1.97216 A17 1.85416 0.00004 0.00025 -0.00004 0.00020 1.85437 A18 1.91744 0.00007 -0.00091 0.00086 -0.00003 1.91741 A19 1.90008 0.00007 0.00434 -0.00402 0.00032 1.90039 A20 1.87166 -0.00007 0.00155 -0.00125 0.00030 1.87196 A21 1.94701 0.00044 0.00089 -0.00040 0.00049 1.94750 A22 1.89099 0.00001 0.00135 -0.00072 0.00063 1.89163 A23 1.87634 -0.00026 0.00105 -0.00167 -0.00062 1.87572 A24 1.89809 -0.00018 -0.00441 0.00412 -0.00029 1.89780 A25 1.94342 -0.00010 -0.00082 0.00049 -0.00032 1.94310 A26 1.90700 0.00009 0.00211 -0.00198 0.00013 1.90713 A27 2.14129 0.00002 0.00180 -0.00167 0.00014 2.14142 A28 2.11175 -0.00013 -0.00193 0.00167 -0.00026 2.11149 A29 2.03015 0.00011 0.00010 0.00001 0.00011 2.03026 A30 1.92520 -0.00020 -0.00648 0.00586 -0.00062 1.92458 A31 1.93356 -0.00008 0.00007 -0.00021 -0.00014 1.93342 A32 1.91977 0.00004 0.00162 -0.00142 0.00020 1.91997 A33 1.89897 0.00010 0.00162 -0.00150 0.00013 1.89910 A34 1.89580 0.00009 0.00194 -0.00173 0.00021 1.89601 A35 1.88972 0.00005 0.00141 -0.00117 0.00024 1.88996 A36 1.98262 0.00014 -0.00002 0.00030 0.00029 1.98291 A37 2.11000 0.00003 0.00212 -0.00210 0.00003 2.11003 A38 2.19016 -0.00017 -0.00198 0.00169 -0.00028 2.18988 A39 2.07813 -0.00005 -0.00045 0.00043 -0.00003 2.07810 A40 2.04348 0.00012 0.00029 -0.00016 0.00013 2.04361 A41 2.16158 -0.00007 0.00016 -0.00027 -0.00010 2.16148 A42 2.13110 -0.00004 -0.00055 0.00048 -0.00007 2.13102 A43 2.05929 -0.00012 -0.00482 0.00448 -0.00034 2.05895 A44 2.09276 0.00016 0.00537 -0.00495 0.00042 2.09318 A45 2.00018 -0.00005 -0.00100 0.00094 -0.00006 2.00011 A46 2.07576 -0.00025 -0.00319 0.00260 -0.00059 2.07518 A47 2.20723 0.00030 0.00419 -0.00354 0.00065 2.20788 A48 2.04466 0.00003 0.00109 -0.00100 0.00009 2.04475 A49 2.11262 0.00001 0.00075 -0.00072 0.00003 2.11265 A50 2.12590 -0.00003 -0.00184 0.00172 -0.00012 2.12578 A51 2.06738 0.00004 0.00174 -0.00162 0.00012 2.06749 A52 2.12255 0.00001 0.00143 -0.00138 0.00005 2.12261 A53 2.09326 -0.00005 -0.00317 0.00300 -0.00017 2.09308 A54 1.92752 0.00031 0.00105 -0.00034 0.00072 1.92824 A55 2.14353 -0.00006 -0.00035 0.00029 -0.00006 2.14347 A56 2.21211 -0.00024 -0.00068 0.00002 -0.00065 2.21146 A57 1.92343 -0.00002 0.00068 -0.00060 0.00008 1.92351 A58 2.10983 0.00003 0.00159 -0.00159 0.00000 2.10983 A59 2.24990 -0.00001 -0.00227 0.00219 -0.00008 2.24982 A60 2.06858 -0.00001 0.00093 -0.00093 -0.00001 2.06857 A61 2.08310 0.00008 0.00162 -0.00147 0.00016 2.08325 A62 2.13151 -0.00006 -0.00255 0.00240 -0.00015 2.13136 A63 2.12110 0.00031 0.00276 -0.00210 0.00067 2.12177 A64 2.08719 -0.00024 -0.00299 0.00246 -0.00053 2.08665 A65 2.07490 -0.00007 0.00023 -0.00036 -0.00013 2.07476 A66 1.99951 0.00004 0.00029 0.00037 0.00066 2.00017 A67 2.12545 0.00003 0.00054 -0.00073 -0.00018 2.12526 A68 2.15822 -0.00007 -0.00084 0.00036 -0.00048 2.15774 A69 2.10845 0.00005 0.00009 0.00001 0.00010 2.10855 A70 2.10055 -0.00006 -0.00128 0.00113 -0.00014 2.10041 A71 2.07415 0.00000 0.00118 -0.00113 0.00005 2.07420 A72 2.10860 -0.00005 -0.00180 0.00167 -0.00012 2.10848 A73 2.07529 -0.00011 -0.00348 0.00309 -0.00039 2.07490 A74 2.09929 0.00016 0.00528 -0.00477 0.00051 2.09980 A75 2.08986 0.00013 0.00155 -0.00128 0.00026 2.09013 A76 2.09886 0.00006 0.00218 -0.00192 0.00026 2.09912 A77 2.09445 -0.00019 -0.00373 0.00320 -0.00053 2.09393 A78 2.08976 0.00021 0.00312 -0.00265 0.00047 2.09023 A79 2.09976 -0.00003 0.00059 -0.00057 0.00002 2.09978 A80 2.09367 -0.00019 -0.00371 0.00322 -0.00049 2.09318 A81 2.09478 -0.00029 -0.00319 0.00262 -0.00057 2.09421 A82 2.09354 0.00012 0.00071 -0.00048 0.00022 2.09377 A83 2.09485 0.00017 0.00248 -0.00214 0.00035 2.09520 A84 3.14189 -0.00006 -0.00123 0.00010 -0.00113 3.14076 A85 3.14126 -0.00001 -0.00025 0.00005 -0.00020 3.14106 D1 0.00666 0.00000 -0.00026 0.00011 -0.00016 0.00650 D2 3.11919 0.00004 0.00505 -0.00360 0.00143 3.12063 D3 -0.00496 0.00001 0.00054 -0.00045 0.00008 -0.00488 D4 3.13060 -0.00000 0.00071 -0.00080 -0.00009 3.13051 D5 -2.80413 -0.00024 0.00908 -0.00886 0.00022 -2.80391 D6 -0.72438 0.00005 0.01165 -0.01093 0.00072 -0.72366 D7 1.39600 0.00022 0.01396 -0.01245 0.00151 1.39751 D8 3.10945 -0.00006 -0.00315 0.00271 -0.00043 3.10902 D9 0.00300 -0.00012 -0.00198 0.00078 -0.00120 0.00180 D10 -0.99033 -0.00002 -0.00993 0.01105 0.00112 -0.98921 D11 1.09848 0.00004 -0.01396 0.01544 0.00148 1.09996 D12 -3.12570 0.00001 -0.01017 0.01181 0.00164 -3.12406 D13 2.10775 0.00006 -0.01148 0.01355 0.00207 2.10982 D14 -2.08662 0.00011 -0.01551 0.01794 0.00243 -2.08420 D15 -0.02761 0.00008 -0.01172 0.01430 0.00258 -0.02503 D16 -0.00761 0.00011 0.00185 -0.00082 0.00103 -0.00658 D17 -3.14064 0.00003 -0.00265 0.00277 0.00012 -3.14052 D18 -3.10941 0.00003 0.00325 -0.00310 0.00015 -3.10927 D19 0.04074 -0.00005 -0.00125 0.00048 -0.00077 0.03998 D20 -0.00636 -0.00002 -0.00010 0.00029 0.00019 -0.00617 D21 -3.11733 -0.00006 -0.00576 0.00427 -0.00150 -3.11882 D22 0.00244 0.00003 0.00053 -0.00066 -0.00013 0.00232 D23 -3.13353 0.00001 0.00047 -0.00044 0.00003 -3.13350 D24 0.00251 0.00010 0.00152 -0.00050 0.00102 0.00353 D25 -3.14125 0.00002 -0.00083 0.00089 0.00006 -3.14119 D26 0.00849 -0.00004 -0.00084 0.00047 -0.00038 0.00811 D27 3.14110 0.00004 0.00387 -0.00329 0.00059 -3.14150 D28 -0.00690 -0.00004 -0.00047 0.00004 -0.00043 -0.00734 D29 3.13690 0.00004 0.00192 -0.00137 0.00055 3.13745 D30 -0.90582 -0.00000 -0.00019 -0.00161 -0.00180 -0.90761 D31 1.26291 0.00001 -0.00503 0.00263 -0.00240 1.26051 D32 -2.97275 0.00008 -0.00354 0.00165 -0.00189 -2.97464 D33 -2.97445 -0.00007 -0.00202 0.00001 -0.00201 -2.97646 D34 -0.80572 -0.00006 -0.00686 0.00425 -0.00262 -0.80833 D35 1.24181 0.00001 -0.00537 0.00327 -0.00210 1.23971 D36 1.18828 -0.00016 -0.00213 -0.00033 -0.00245 1.18582 D37 -2.92618 -0.00015 -0.00697 0.00391 -0.00306 -2.92924 D38 -0.87865 -0.00008 -0.00548 0.00293 -0.00255 -0.88120 D39 1.16348 0.00019 0.00594 0.00905 0.01498 1.17847 D40 -0.92113 0.00003 0.00656 0.00752 0.01408 -0.90705 D41 -3.02337 0.00010 0.00732 0.00698 0.01430 -3.00907 D42 -3.06993 0.00031 0.00850 0.00634 0.01484 -3.05509 D43 1.12864 0.00015 0.00913 0.00481 0.01394 1.14258 D44 -0.97360 0.00022 0.00988 0.00428 0.01416 -0.95944 D45 -0.95836 0.00007 0.00476 0.00970 0.01446 -0.94391 D46 -3.04298 -0.00009 0.00538 0.00817 0.01355 -3.02942 D47 1.13797 -0.00003 0.00614 0.00764 0.01377 1.15175 D48 -3.08339 -0.00028 -0.00917 -0.00431 -0.01348 -3.09687 D49 0.06044 -0.00018 -0.00274 -0.00847 -0.01120 0.04923 D50 1.14029 -0.00007 -0.00791 -0.00453 -0.01244 1.12786 D51 -1.99907 0.00003 -0.00148 -0.00869 -0.01016 -2.00923 D52 -0.97669 -0.00024 -0.00777 -0.00513 -0.01291 -0.98959 D53 2.16714 -0.00014 -0.00134 -0.00929 -0.01063 2.15650 D54 1.12303 0.00006 0.00064 -0.00053 0.00010 1.12313 D55 -0.98067 0.00011 0.00282 -0.00238 0.00043 -0.98024 D56 -3.06928 0.00008 -0.00003 0.00013 0.00009 -3.06919 D57 -1.07620 -0.00005 0.00531 -0.00468 0.00063 -1.07558 D58 3.10328 -0.00000 0.00749 -0.00653 0.00096 3.10424 D59 1.01467 -0.00004 0.00464 -0.00402 0.00062 1.01529 D60 -3.12097 -0.00004 0.00143 -0.00133 0.00010 -3.12087 D61 1.05852 0.00001 0.00361 -0.00317 0.00044 1.05895 D62 -1.03010 -0.00003 0.00076 -0.00067 0.00009 -1.03000 D63 1.94731 0.00010 0.00131 -0.00166 -0.00035 1.94696 D64 -1.22699 0.00015 0.00731 -0.00586 0.00145 -1.22554 D65 -2.15233 -0.00012 -0.00501 0.00366 -0.00135 -2.15367 D66 0.95656 -0.00006 0.00100 -0.00054 0.00046 0.95702 D67 -0.08989 -0.00004 0.00059 -0.00140 -0.00081 -0.09071 D68 3.01899 0.00001 0.00659 -0.00560 0.00099 3.01998 D69 0.00106 -0.00012 0.00211 -0.00307 -0.00097 0.00009 D70 3.14156 0.00003 0.00422 -0.00336 0.00086 -3.14077 D71 3.14052 -0.00022 -0.00405 0.00091 -0.00314 3.13738 D72 -0.00217 -0.00007 -0.00194 0.00062 -0.00132 -0.00349 D73 3.14116 -0.00002 -0.00439 0.00371 -0.00069 3.14048 D74 0.00802 -0.00006 -0.00507 0.00396 -0.00111 0.00691 D75 0.00167 0.00008 0.00164 -0.00019 0.00145 0.00312 D76 -3.13147 0.00004 0.00096 0.00006 0.00102 -3.13045 D77 3.14149 0.00016 0.00292 -0.00080 0.00212 -3.13957 D78 0.00077 0.00012 0.00220 -0.00058 0.00162 0.00239 D79 0.00097 0.00001 0.00085 -0.00051 0.00033 0.00130 D80 -3.13975 -0.00002 0.00012 -0.00030 -0.00017 -3.13992 D81 -0.00004 -0.00003 -0.00031 -0.00030 -0.00061 -0.00066 D82 -3.14028 -0.00003 -0.00122 0.00067 -0.00055 -3.14083 D83 3.13294 0.00001 0.00033 -0.00051 -0.00018 3.13275 D84 -0.00730 0.00001 -0.00058 0.00046 -0.00012 -0.00742 D85 0.00261 -0.00002 -0.00071 0.00071 0.00000 0.00261 D86 -3.13233 -0.00001 -0.00092 0.00111 0.00020 -3.13213 D87 3.13809 -0.00001 -0.00068 0.00050 -0.00018 3.13791 D88 0.00315 0.00001 -0.00088 0.00090 0.00002 0.00317 D89 -3.02055 -0.00001 0.00224 -0.00277 -0.00053 -3.02108 D90 0.12153 -0.00001 0.00299 -0.00353 -0.00054 0.12099 D91 0.12739 -0.00002 0.00220 -0.00254 -0.00034 0.12705 D92 -3.01372 -0.00002 0.00294 -0.00330 -0.00036 -3.01407 D93 -3.14154 -0.00000 -0.00016 0.00001 -0.00015 3.14150 D94 0.00082 0.00004 0.00063 -0.00003 0.00060 0.00142 D95 -0.00083 0.00003 0.00057 -0.00021 0.00036 -0.00047 D96 3.14154 0.00007 0.00136 -0.00025 0.00111 -3.14054 D97 3.14111 0.00001 -0.00009 0.00038 0.00029 3.14140 D98 -0.00127 -0.00003 -0.00088 0.00042 -0.00046 -0.00173 D99 -0.00182 0.00002 0.00081 -0.00057 0.00023 -0.00159 D100 3.13899 -0.00002 0.00002 -0.00054 -0.00052 3.13847 D101 -3.13554 0.00001 0.00113 -0.00105 0.00007 -3.13547 D102 0.01377 0.00001 0.00225 -0.00205 0.00020 0.01397 D103 0.00556 0.00000 0.00039 -0.00030 0.00009 0.00565 D104 -3.12830 0.00001 0.00151 -0.00129 0.00022 -3.12809 D105 3.13684 -0.00001 -0.00145 0.00133 -0.00012 3.13671 D106 -0.00294 -0.00001 -0.00188 0.00170 -0.00018 -0.00312 D107 -0.00428 -0.00001 -0.00073 0.00059 -0.00014 -0.00442 D108 3.13912 -0.00001 -0.00116 0.00096 -0.00019 3.13893 D109 -0.00316 0.00000 0.00027 -0.00025 0.00002 -0.00314 D110 -3.14079 0.00000 0.00041 -0.00036 0.00005 -3.14074 D111 3.13083 -0.00000 -0.00085 0.00074 -0.00011 3.13072 D112 -0.00680 -0.00000 -0.00071 0.00063 -0.00008 -0.00688 D113 0.00061 0.00000 0.00040 -0.00033 0.00008 0.00069 D114 -3.13962 0.00000 0.00015 -0.00017 -0.00002 -3.13963 D115 3.14037 0.00001 0.00083 -0.00070 0.00013 3.14050 D116 0.00014 0.00000 0.00058 -0.00054 0.00004 0.00017 D117 -0.00061 -0.00000 -0.00059 0.00051 -0.00008 -0.00069 D118 -3.14070 -0.00000 -0.00042 0.00043 0.00001 -3.14069 D119 3.13703 -0.00000 -0.00072 0.00061 -0.00011 3.13693 D120 -0.00306 -0.00000 -0.00055 0.00053 -0.00002 -0.00308 D121 0.00187 0.00000 0.00026 -0.00023 0.00003 0.00190 D122 -3.14122 -0.00000 0.00009 -0.00014 -0.00006 -3.14128 D123 -3.14108 0.00001 0.00052 -0.00039 0.00013 -3.14095 D124 -0.00099 0.00000 0.00034 -0.00030 0.00004 -0.00095 Item Value Threshold Converged? Maximum Force 0.000478 0.000002 NO RMS Force 0.000140 0.000001 NO Maximum Displacement 0.092397 0.000006 NO RMS Displacement 0.012957 0.000004 NO Predicted change in Energy=-2.349734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747893 -1.740933 2.565230 2 9 0 -3.539640 -1.089581 1.744760 3 9 0 -7.014924 -1.085096 -1.385260 4 8 0 -0.864676 0.252795 -1.285941 5 7 0 -2.114482 2.040690 0.692637 6 7 0 1.542301 -1.027181 0.241452 7 7 0 -1.829188 2.735118 -0.433467 8 7 0 -3.485923 3.743769 0.706604 9 7 0 8.634313 0.989567 -1.639525 10 6 0 -1.551828 -0.222237 -0.151801 11 6 0 -0.890153 -1.573555 0.258295 12 6 0 -1.409280 0.807202 0.992704 13 6 0 -3.033152 -0.456522 -0.479337 14 6 0 -0.805647 -2.537027 -0.929536 15 6 0 0.475380 -1.398071 0.873762 16 6 0 -3.956486 -0.876495 0.473588 17 6 0 -3.522562 -0.259703 -1.769700 18 6 0 2.648000 -0.984251 1.067006 19 6 0 -5.294085 -1.095460 0.204947 20 6 0 -4.858280 -0.466028 -2.092230 21 6 0 -3.105647 2.655635 1.352682 22 6 0 2.403727 -1.337564 2.362767 23 6 0 -5.720907 -0.880547 -1.093846 24 6 0 3.944507 -0.569167 0.500565 25 6 0 -2.678713 3.743566 -0.380266 26 6 0 5.126554 -0.641291 1.246194 27 6 0 4.002260 -0.090336 -0.812395 28 6 0 6.333490 -0.240851 0.701472 29 6 0 5.204573 0.311707 -1.368119 30 6 0 6.377307 0.238984 -0.611447 31 6 0 7.625890 0.654146 -1.180822 32 1 0 -1.536496 -2.010750 1.022918 33 1 0 -0.351666 1.039183 1.125631 34 1 0 -1.812061 0.419402 1.926434 35 1 0 -0.148270 -2.131749 -1.698337 36 1 0 -1.793181 -2.704410 -1.363329 37 1 0 -0.407560 -3.499779 -0.602105 38 1 0 -1.046498 1.208674 -1.364116 39 1 0 -2.824944 0.056892 -2.534467 40 1 0 -5.973551 -1.420817 0.982117 41 1 0 -5.230044 -0.311376 -3.097727 42 1 0 -3.505843 2.285379 2.285570 43 1 0 3.089417 -1.377189 3.195345 44 1 0 -2.711355 4.501209 -1.150138 45 1 0 5.111243 -1.020262 2.261347 46 1 0 3.088330 -0.036833 -1.390152 47 1 0 7.243730 -0.301202 1.286527 48 1 0 5.239730 0.683165 -2.385712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.413658 0.000000 3 F 8.734863 4.677034 0.000000 4 O 4.626754 4.259408 6.294868 0.000000 5 N 5.099066 3.596753 6.172724 2.945055 0.000000 6 N 2.557435 5.299996 8.710663 3.124869 4.794525 7 N 5.972318 4.722144 6.510898 2.796234 1.353415 8 N 7.173678 4.943877 6.336220 4.798757 2.186669 9 N 9.345117 12.805521 15.788207 9.534078 11.049001 10 C 3.870067 2.881081 5.666689 1.408584 2.480018 11 C 2.834284 3.076296 6.360243 2.391833 3.840625 12 C 3.690424 2.949883 6.376421 2.407526 1.452185 13 C 5.021494 2.367256 4.131623 2.419924 2.907498 14 C 3.906488 4.089215 6.393036 2.813116 5.029909 15 C 1.747250 4.119975 7.829801 3.030747 4.308743 16 C 5.220480 1.354638 3.585090 3.732363 3.457012 17 C 6.262783 3.611153 3.609108 2.749734 3.652068 18 C 2.535280 6.225539 9.969748 4.405171 5.654348 19 C 6.518671 2.334338 2.343108 4.864176 4.492566 20 C 7.399088 4.104891 2.352481 4.137110 4.644087 21 C 5.970751 3.790609 6.063979 4.214015 1.340234 22 C 1.716242 5.980556 10.140140 5.150220 5.883549 23 C 7.481610 3.585988 1.342103 4.990426 4.973072 24 C 3.981736 7.604690 11.132459 5.195716 6.599969 25 C 7.106146 5.349415 6.567246 4.036887 2.090279 26 C 4.703375 8.692092 12.431292 6.565511 7.741580 27 C 4.972296 8.026069 11.076825 4.901943 6.649881 28 C 6.076408 9.964312 13.536889 7.483789 8.750643 29 C 6.288606 9.386953 12.299084 6.070091 7.797735 30 C 6.760300 10.279234 13.479756 7.273338 8.778227 31 C 8.190003 11.673417 14.745175 8.500696 10.015348 32 H 2.769470 2.319956 6.055521 3.302395 4.105767 33 H 3.318211 3.883057 7.430756 2.587907 2.073167 34 H 3.410055 2.300992 6.348276 3.353304 2.059681 35 H 4.374227 4.943928 6.953016 2.523759 5.195382 36 H 4.776916 3.913823 5.467107 3.100512 5.181332 37 H 3.802713 4.596386 7.078226 3.841666 5.940264 38 H 5.230658 4.600309 6.394054 0.976153 2.462330 39 H 6.481069 4.487425 4.492298 2.332348 3.854142 40 H 6.912781 2.572015 2.607995 5.834866 5.192133 41 H 8.357539 5.187751 2.591714 4.759969 5.441121 42 H 5.863759 3.418182 6.094977 4.884962 2.129130 43 H 2.451956 6.792004 11.097971 6.194644 6.710142 44 H 8.045788 6.350072 7.055692 4.634402 3.131490 45 H 4.432892 8.666571 12.662775 7.065093 8.002586 46 H 4.901699 7.407155 10.157491 3.964971 5.976903 47 H 6.775235 10.821857 14.527978 8.524714 9.665056 48 H 7.110884 9.863101 12.421923 6.217594 8.087245 6 7 8 9 10 6 N 0.000000 7 N 5.096799 0.000000 8 N 6.947041 2.249868 0.000000 9 N 7.609335 10.676441 12.648718 0.000000 10 C 3.221214 2.983658 4.495196 10.365291 0.000000 11 C 2.493119 4.463742 5.934049 10.044240 1.559504 12 C 3.555443 2.434573 3.608008 10.384394 1.545948 13 C 4.666901 3.411481 4.387927 11.813846 1.535086 14 C 3.027162 5.393444 7.022053 10.102168 2.553412 15 C 1.294487 4.909495 6.492948 8.864853 2.558112 16 C 5.505748 4.288578 4.650008 12.902545 2.569347 17 C 5.503326 3.690798 4.707570 12.221589 2.550058 18 C 1.380562 6.010852 7.753004 6.859826 4.438999 19 C 6.836825 5.204461 5.190303 14.203861 3.859310 20 C 6.835818 4.708952 5.238247 13.578430 3.841526 21 C 6.033357 2.196814 1.321386 12.229299 3.599996 22 C 2.310491 6.505632 7.953037 7.762350 4.818031 23 C 7.386388 5.353000 5.442524 14.486802 4.324586 24 C 2.459168 6.717609 8.593902 5.385528 5.545777 25 C 6.400276 1.319655 1.353837 11.711310 4.129124 26 C 3.742364 7.912254 9.679601 4.826121 6.835993 27 C 2.835431 6.490960 8.548719 4.827655 5.594790 28 C 4.877031 8.762066 10.597080 3.505421 7.931373 29 C 4.218480 7.498020 9.571220 3.506604 6.885745 30 C 5.070295 8.579565 10.550075 2.591214 7.955828 31 C 6.469913 9.710174 11.686767 1.157512 9.276715 32 H 3.325220 4.972927 6.083980 10.933246 2.139855 33 H 2.939174 2.736797 4.161002 9.401934 2.159491 34 H 4.022874 3.306353 3.916786 11.052958 2.190544 35 H 2.800158 5.302055 7.172544 9.320936 2.829839 36 H 4.063725 5.518552 6.980617 11.065911 2.772586 37 H 3.259952 6.397141 7.978598 10.148198 3.500629 38 H 3.778727 1.951600 4.082325 9.687206 1.942311 39 H 5.287133 3.546636 4.953231 11.531929 2.715849 40 H 7.562511 6.037501 5.739090 15.035712 4.719533 41 H 7.584666 5.286325 5.827443 14.001400 4.713354 42 H 6.374577 3.225926 2.149520 12.824542 4.005882 43 H 3.352843 7.366955 8.697881 7.728090 5.837675 44 H 7.112891 2.100217 2.149688 11.886770 4.965090 45 H 4.100899 8.338735 9.951104 5.627454 7.131385 46 H 2.456242 5.725465 7.868299 5.645672 4.806137 47 H 5.841705 9.720878 11.481444 3.487346 8.912737 48 H 4.847499 7.615207 9.750217 3.489108 7.206620 11 12 13 14 15 11 C 0.000000 12 C 2.544967 0.000000 13 C 2.526719 2.529993 0.000000 14 C 1.531783 3.904260 3.081065 0.000000 15 C 1.508070 2.903329 3.876492 2.487999 0.000000 16 C 3.151927 3.097189 1.391758 3.828042 4.480359 17 C 3.573311 3.638011 1.394022 3.643310 4.926187 18 C 3.676931 4.435803 5.911443 4.280768 2.220105 19 C 4.430128 4.396862 2.447101 4.848839 5.815979 20 C 4.743165 4.799326 2.435694 4.697310 6.173633 21 C 4.898179 2.534552 3.612073 6.120642 5.430070 22 C 3.915884 4.584334 6.197858 4.751637 2.437072 23 C 5.064063 5.078614 2.789524 5.189480 6.521755 24 C 4.943827 5.549741 7.047029 5.336818 3.586251 25 C 5.646104 3.481198 4.216181 6.576924 6.160952 26 C 6.168130 6.699218 8.342206 6.596866 4.727033 27 C 5.223219 5.774834 7.052804 5.395924 4.122157 28 C 7.358908 7.818806 9.443242 7.674627 5.973801 29 C 6.583701 7.040032 8.321071 6.665613 5.505873 30 C 7.540406 7.970389 9.437051 7.707286 6.302265 31 C 8.919456 9.294188 10.739685 9.018733 7.717687 32 H 1.092496 2.820985 2.629140 2.150159 2.108381 33 H 2.805110 1.090886 3.464596 4.149589 2.586049 34 H 2.757623 1.088335 2.836554 4.232010 3.105433 35 H 2.165728 4.179627 3.551745 1.089702 2.746438 36 H 2.173466 4.246138 2.715137 1.091520 3.443467 37 H 2.164144 4.700739 4.021221 1.092051 2.715685 38 H 3.224509 2.418137 2.739070 3.778511 3.757570 39 H 3.768461 3.874017 2.128499 3.658112 4.962367 40 H 5.136943 5.079051 3.422230 5.622061 6.449881 41 H 5.629444 5.707984 3.421019 5.406466 7.036015 42 H 5.083606 2.872645 3.922521 6.394026 5.604564 43 H 4.949929 5.464564 7.199775 5.790629 3.496194 44 H 6.496400 4.464622 5.013245 7.295009 7.003781 45 H 6.350993 6.889579 8.611639 6.891437 4.853798 46 H 4.572441 5.159350 6.203085 4.650397 3.715613 47 H 8.296758 8.728658 10.428648 8.643051 6.869065 48 H 7.046915 7.459115 8.565846 7.002619 6.136346 16 17 18 19 20 16 C 0.000000 17 C 2.366657 0.000000 18 C 6.631968 6.829913 0.000000 19 C 1.381768 2.781370 7.989507 0.000000 20 C 2.750480 1.389510 8.160488 2.421391 0.000000 21 C 3.738005 4.292119 6.814312 4.491912 4.968292 22 C 6.650857 7.304791 1.365099 7.998195 8.564072 23 C 2.360095 2.382215 8.643995 1.383918 1.383013 24 C 7.907014 7.810697 1.474477 9.258291 9.177269 25 C 4.868957 4.320737 7.267787 5.531620 5.040041 26 C 9.118874 9.167794 2.508578 10.482375 10.529611 27 C 8.100212 7.587362 2.482993 9.405705 8.960373 28 C 10.312109 10.161142 3.777446 11.669507 11.537382 29 C 9.419592 8.755037 3.761038 10.708710 10.118805 30 C 10.450306 9.979862 4.268635 11.775765 11.354654 31 C 11.799634 11.201333 5.702321 13.111339 12.567416 32 H 2.728489 3.848291 4.308787 3.953012 4.808801 33 H 4.133971 4.486048 3.618801 5.461855 5.738454 34 H 2.896321 4.128972 4.754051 4.169270 5.119873 35 H 4.560201 3.859468 4.096707 5.583529 5.011384 36 H 3.375711 3.022001 5.346921 4.159872 3.864775 37 H 4.542423 4.643771 4.295376 5.505471 5.588651 38 H 4.024067 2.907150 4.936456 5.080648 4.226636 39 H 3.346639 1.082484 6.633831 3.863802 2.145570 40 H 2.150218 3.863681 8.633014 1.082369 3.406914 41 H 3.833485 2.163752 8.936518 3.395077 1.083121 42 H 3.672031 4.787791 7.074260 4.353949 5.344573 43 H 7.569901 8.343783 2.208862 8.905333 9.589293 44 H 5.753829 4.869106 7.983025 6.311058 5.492747 45 H 9.243401 9.558786 2.737757 10.606851 10.892759 46 H 7.335393 6.625528 2.670041 8.598250 7.989100 47 H 11.244407 11.191751 4.651396 12.609420 12.565899 48 H 9.755948 8.834377 4.628024 10.992555 10.167427 21 22 23 24 25 21 C 0.000000 22 C 6.878890 0.000000 23 C 5.032858 8.841195 0.000000 24 C 7.799367 2.536184 9.800986 0.000000 25 C 2.090209 7.692419 5.580911 7.952520 0.000000 26 C 8.868496 3.024122 11.099570 1.399429 9.099151 27 C 7.921506 3.767298 9.759284 1.398741 7.714981 28 C 9.895000 4.405192 12.204134 2.419793 9.912898 29 C 9.052984 4.948165 10.993763 2.419852 8.654462 30 C 9.981204 5.207763 12.159476 2.794315 9.713240 31 C 11.206716 6.617772 13.435023 4.228018 10.787504 32 H 4.934180 4.215891 4.823624 5.691433 6.032060 33 H 3.201388 3.843387 6.118839 4.629751 3.872540 34 H 2.646374 4.588048 5.107939 6.012358 4.137876 35 H 6.401082 4.861686 5.743274 4.901802 6.531446 36 H 6.150558 5.776339 4.338909 6.399564 6.582323 37 H 6.999285 4.622659 5.944228 5.361422 7.594300 38 H 3.703347 5.681289 5.127181 5.616750 3.171398 39 H 4.684249 7.298385 3.367608 7.445055 4.272415 40 H 4.997965 8.490696 2.159940 9.966196 6.275580 41 H 5.755203 9.441638 2.140197 9.858324 5.507853 42 H 1.080522 6.932149 5.133230 8.175720 3.149149 43 H 7.618261 1.079317 9.811505 2.940394 8.501673 44 H 3.134599 8.520319 6.166350 8.528425 1.080643 45 H 9.047386 2.727931 11.340737 2.159888 9.505556 46 H 7.289573 4.030507 8.854508 2.142715 6.969223 47 H 10.763683 5.065369 13.194076 3.402119 10.844041 48 H 9.354760 5.888489 11.146734 3.402430 8.722935 26 27 28 29 30 26 C 0.000000 27 C 2.409436 0.000000 28 C 1.383391 2.783718 0.000000 29 C 2.783689 1.384206 2.421359 0.000000 30 C 2.406263 2.406176 1.398542 1.397549 0.000000 31 C 3.716886 3.717618 2.452416 2.452574 1.433703 32 H 6.805991 6.142815 8.072952 7.520165 8.388131 33 H 5.731442 4.897798 6.819803 6.133498 6.995487 34 H 7.052105 6.447274 8.263563 7.752344 8.575497 35 H 6.222179 4.709476 7.165738 5.893425 7.027437 36 H 7.677813 6.381539 8.739297 7.620075 8.716982 37 H 6.497198 5.578085 7.600111 6.827169 7.746797 38 H 6.952889 5.242307 7.799488 6.315098 7.524606 39 H 8.832168 7.042579 9.717864 8.117786 9.402797 40 H 11.130577 10.222879 12.366663 11.553169 12.563363 41 H 11.235552 9.513519 12.171862 10.595330 11.883396 42 H 9.174093 8.462447 10.281230 9.649672 10.500338 43 H 2.913874 4.307116 4.246726 5.305794 5.283361 44 H 9.675771 8.140576 10.379057 8.958871 10.052886 45 H 1.083692 3.397425 2.129456 3.867282 3.382539 46 H 3.386747 1.082559 3.866210 2.144866 3.391140 47 H 2.144696 3.867437 1.083729 3.403081 2.155179 48 H 3.867523 2.145917 3.403060 1.083842 2.153925 31 32 33 34 35 31 C 0.000000 32 H 9.793235 0.000000 33 H 8.313205 3.273601 0.000000 34 H 9.939067 2.607282 1.777123 0.000000 35 H 8.274455 3.057294 4.250997 4.734506 0.000000 36 H 10.001605 2.498244 4.720950 4.536640 1.773669 37 H 9.062357 2.476369 4.856992 4.870946 1.772135 38 H 8.692031 4.037663 2.590436 3.469402 3.475190 39 H 10.555046 4.311640 4.525298 4.588789 3.557225 40 H 13.925823 4.476287 6.138223 4.647165 6.451678 41 H 13.033871 5.788773 6.592370 6.120363 5.576422 42 H 11.772522 4.891763 3.584313 2.545534 6.830508 43 H 6.622442 5.149748 4.686536 5.372370 5.916089 44 H 11.029935 6.964774 4.767901 5.189910 7.132045 45 H 4.579915 6.834267 5.947650 7.079332 6.676600 46 H 4.594641 5.577479 4.395514 5.934789 3.867717 47 H 2.673302 8.948990 7.714439 9.106926 8.179364 48 H 2.673268 8.049420 6.612109 8.269941 6.117742 36 37 38 39 40 36 H 0.000000 37 H 1.769751 0.000000 38 H 3.983687 4.812321 0.000000 39 H 3.171891 4.714624 2.420577 0.000000 40 H 4.962280 6.149154 6.057630 4.946080 0.000000 41 H 4.532856 6.296857 4.776821 2.497477 4.292877 42 H 6.414489 7.169803 4.530770 5.353741 4.639446 43 H 6.810490 5.581654 6.676913 8.358648 9.329398 44 H 7.267011 8.344077 3.695717 4.656310 7.089346 45 H 7.977826 6.693620 7.485313 9.335051 11.165551 46 H 5.562898 4.983398 4.318422 6.023708 9.468936 47 H 9.719203 8.505296 8.833658 10.775270 13.268109 48 H 7.872913 7.250527 6.390343 8.090322 11.895657 41 42 43 44 45 41 H 0.000000 42 H 6.220603 0.000000 43 H 10.485807 7.598654 0.000000 44 H 5.770431 4.164757 9.332081 0.000000 45 H 11.668951 9.229411 2.255555 10.164542 0.000000 46 H 8.496266 7.898527 4.777378 7.368024 4.288678 47 H 13.221832 11.101433 4.696771 11.318313 2.452514 48 H 10.540979 10.043556 6.325906 8.906394 4.951094 46 47 48 46 H 0.000000 47 H 4.949935 0.000000 48 H 2.477510 4.297712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2756685 0.0627045 0.0595692 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8275812142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000257 -0.001029 -0.000823 Rot= 1.000000 -0.000014 0.000079 -0.000015 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 41828268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1982. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2388 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1982. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3053 1659. Error on total polarization charges = 0.00968 SCF Done: E(RCAM-B3LYP) = -1794.77502000 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000107213 0.000009398 -0.000105618 2 9 0.000140021 0.000116984 0.000021590 3 9 0.000090820 0.000021120 0.000043598 4 8 0.000057300 0.000406949 0.000030043 5 7 -0.000090944 -0.000115917 -0.000077543 6 7 0.000028073 -0.000076371 0.000163583 7 7 0.000067965 -0.000061463 0.000121874 8 7 0.000204233 -0.000258100 -0.000106282 9 7 -0.000178409 -0.000053205 0.000063208 10 6 0.000049611 -0.000083414 0.000115181 11 6 0.000044098 -0.000000360 -0.000135887 12 6 -0.000187058 0.000107470 -0.000071493 13 6 0.000038183 -0.000032877 -0.000174311 14 6 0.000014962 0.000034631 -0.000033026 15 6 0.000107699 -0.000051868 0.000044851 16 6 0.000028386 -0.000019294 0.000053165 17 6 0.000078502 0.000000173 0.000094774 18 6 -0.000078893 0.000120927 -0.000096528 19 6 0.000007618 0.000018410 -0.000047870 20 6 -0.000056262 -0.000043490 0.000061224 21 6 0.000156609 0.000153637 0.000091601 22 6 0.000068675 -0.000038224 0.000048807 23 6 -0.000107981 -0.000003861 -0.000103105 24 6 0.000069178 -0.000007935 -0.000041975 25 6 -0.000093690 0.000158786 -0.000108865 26 6 -0.000035781 0.000069185 -0.000151569 27 6 -0.000066602 -0.000046138 0.000083518 28 6 -0.000161922 -0.000000546 -0.000086881 29 6 0.000077144 -0.000057743 0.000212632 30 6 0.000006686 0.000012001 -0.000039885 31 6 0.000300471 0.000091431 -0.000087490 32 1 0.000016821 -0.000059603 0.000053367 33 1 0.000014865 -0.000077982 0.000012003 34 1 -0.000144662 -0.000101077 0.000078885 35 1 -0.000030392 0.000038410 0.000080592 36 1 -0.000087754 0.000029515 -0.000026293 37 1 -0.000005642 -0.000029593 0.000010612 38 1 -0.000201420 -0.000147680 -0.000041631 39 1 0.000047066 -0.000013357 0.000019051 40 1 0.000007437 0.000000321 -0.000020580 41 1 -0.000004972 -0.000001168 0.000029739 42 1 -0.000065648 -0.000009904 0.000027509 43 1 0.000008192 -0.000004288 -0.000036247 44 1 -0.000006903 0.000033988 -0.000000343 45 1 -0.000019295 -0.000029360 0.000051479 46 1 -0.000072837 -0.000025244 0.000021543 47 1 0.000038379 0.000019297 -0.000041520 48 1 0.000035286 0.000007430 0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406949 RMS 0.000092287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343680 RMS 0.000082603 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= -7.79D-06 DEPred=-2.35D-05 R= 3.32D-01 Trust test= 3.32D-01 RLast= 5.30D-02 DXMaxT set to 3.33D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00313 0.00363 0.00668 0.00679 0.00848 Eigenvalues --- 0.00952 0.01104 0.01237 0.01518 0.01628 Eigenvalues --- 0.01632 0.01664 0.01706 0.01800 0.01818 Eigenvalues --- 0.02013 0.02117 0.02124 0.02174 0.02180 Eigenvalues --- 0.02197 0.02210 0.02211 0.02217 0.02224 Eigenvalues --- 0.02237 0.02242 0.02265 0.02270 0.02302 Eigenvalues --- 0.02305 0.02316 0.02350 0.02420 0.02509 Eigenvalues --- 0.02560 0.02586 0.02978 0.03775 0.04769 Eigenvalues --- 0.04820 0.05127 0.05487 0.05581 0.05670 Eigenvalues --- 0.05839 0.06636 0.07429 0.09298 0.12799 Eigenvalues --- 0.14672 0.15732 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16011 0.16091 0.16850 Eigenvalues --- 0.17208 0.18402 0.19194 0.21883 0.22285 Eigenvalues --- 0.22586 0.22889 0.23123 0.23413 0.23646 Eigenvalues --- 0.24010 0.24205 0.24594 0.24780 0.24830 Eigenvalues --- 0.24994 0.25000 0.25000 0.25000 0.25107 Eigenvalues --- 0.26275 0.27473 0.28079 0.29206 0.29489 Eigenvalues --- 0.29846 0.31381 0.32012 0.32809 0.34461 Eigenvalues --- 0.34557 0.34646 0.34738 0.34966 0.35182 Eigenvalues --- 0.35274 0.35468 0.35504 0.35522 0.35601 Eigenvalues --- 0.35624 0.35675 0.35723 0.35904 0.36005 Eigenvalues --- 0.36099 0.39399 0.40241 0.42108 0.42721 Eigenvalues --- 0.43132 0.43286 0.44221 0.45445 0.46013 Eigenvalues --- 0.46804 0.47074 0.47338 0.47730 0.47966 Eigenvalues --- 0.48118 0.48352 0.48590 0.49695 0.51987 Eigenvalues --- 0.52569 0.52825 0.54852 0.55714 0.59016 Eigenvalues --- 0.61749 0.65818 1.29687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.06033924D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33556 0.38155 0.13474 0.09024 0.05790 Iteration 1 RMS(Cart)= 0.01088415 RMS(Int)= 0.00002618 Iteration 2 RMS(Cart)= 0.00005987 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30182 -0.00009 0.00057 -0.00099 -0.00042 3.30141 R2 3.24323 0.00011 0.00028 -0.00002 0.00026 3.24349 R3 2.55990 0.00004 0.00028 -0.00024 0.00005 2.55994 R4 2.53621 -0.00010 -0.00049 0.00042 -0.00007 2.53614 R5 2.66184 0.00003 -0.00023 0.00009 -0.00014 2.66170 R6 1.84466 -0.00011 -0.00011 0.00013 0.00002 1.84468 R7 2.55758 0.00002 0.00025 -0.00044 -0.00019 2.55740 R8 2.74423 -0.00015 -0.00044 0.00061 0.00017 2.74440 R9 2.53267 -0.00009 0.00016 -0.00015 0.00001 2.53269 R10 2.44623 -0.00012 -0.00028 0.00011 -0.00017 2.44605 R11 2.60888 -0.00015 0.00024 -0.00078 -0.00054 2.60834 R12 2.49379 0.00000 -0.00007 0.00023 0.00015 2.49394 R13 2.49706 -0.00006 -0.00010 -0.00020 -0.00030 2.49676 R14 2.55838 -0.00009 0.00015 -0.00059 -0.00045 2.55793 R15 2.18738 -0.00020 -0.00001 -0.00016 -0.00016 2.18721 R16 2.94704 0.00002 0.00105 -0.00169 -0.00064 2.94640 R17 2.92142 -0.00017 0.00023 -0.00054 -0.00031 2.92111 R18 2.90089 -0.00026 0.00021 -0.00103 -0.00082 2.90007 R19 2.89465 -0.00008 0.00021 -0.00066 -0.00046 2.89420 R20 2.84984 0.00002 0.00016 -0.00032 -0.00016 2.84968 R21 2.06452 0.00005 -0.00009 0.00045 0.00036 2.06488 R22 2.06147 -0.00000 -0.00003 0.00004 0.00001 2.06149 R23 2.05666 0.00016 -0.00002 0.00031 0.00028 2.05694 R24 2.63004 -0.00016 -0.00017 0.00000 -0.00016 2.62988 R25 2.63432 -0.00017 0.00022 -0.00069 -0.00047 2.63385 R26 2.05924 -0.00006 -0.00008 -0.00004 -0.00012 2.05912 R27 2.06267 0.00008 -0.00002 0.00025 0.00023 2.06291 R28 2.06368 0.00003 -0.00004 0.00015 0.00011 2.06379 R29 2.61116 0.00000 -0.00014 0.00023 0.00009 2.61125 R30 2.62579 0.00006 -0.00015 0.00032 0.00017 2.62596 R31 2.04560 0.00001 -0.00001 0.00008 0.00007 2.04567 R32 2.57966 0.00003 -0.00018 0.00035 0.00017 2.57984 R33 2.78636 -0.00001 0.00014 -0.00030 -0.00016 2.78620 R34 2.61523 0.00001 0.00018 -0.00025 -0.00007 2.61515 R35 2.04538 -0.00002 0.00004 -0.00012 -0.00008 2.04530 R36 2.61352 -0.00003 0.00016 -0.00030 -0.00014 2.61338 R37 2.04680 -0.00003 0.00008 -0.00020 -0.00012 2.04668 R38 2.04189 0.00005 0.00006 0.00002 0.00007 2.04197 R39 2.03961 -0.00002 0.00008 -0.00021 -0.00013 2.03948 R40 2.64454 -0.00011 -0.00005 -0.00020 -0.00025 2.64429 R41 2.64324 -0.00016 0.00038 -0.00102 -0.00064 2.64260 R42 2.04212 0.00003 0.00007 -0.00009 -0.00002 2.04210 R43 2.61423 0.00001 -0.00013 0.00025 0.00012 2.61435 R44 2.04788 0.00006 0.00005 0.00010 0.00015 2.04803 R45 2.61577 0.00009 -0.00021 0.00052 0.00031 2.61608 R46 2.04574 0.00005 -0.00010 0.00034 0.00023 2.04597 R47 2.64286 -0.00011 0.00018 -0.00057 -0.00040 2.64246 R48 2.04795 0.00001 0.00005 -0.00005 -0.00000 2.04795 R49 2.64099 -0.00009 0.00006 -0.00032 -0.00026 2.64073 R50 2.04816 0.00000 0.00009 -0.00015 -0.00005 2.04811 R51 2.70931 0.00013 -0.00012 0.00054 0.00042 2.70973 A1 1.56095 -0.00002 0.00007 -0.00030 -0.00023 1.56072 A2 1.87953 -0.00016 0.00053 -0.00096 -0.00043 1.87910 A3 2.10062 -0.00028 -0.00028 0.00034 0.00006 2.10069 A4 1.90735 0.00002 -0.00003 -0.00029 -0.00032 1.90703 A5 2.27458 0.00026 0.00029 0.00003 0.00033 2.27491 A6 1.95727 0.00010 0.00042 -0.00040 0.00003 1.95729 A7 1.79553 0.00007 0.00071 -0.00085 -0.00015 1.79539 A8 1.79344 0.00021 0.00120 -0.00164 -0.00044 1.79301 A9 1.87231 0.00009 0.00092 -0.00104 -0.00012 1.87220 A10 1.90343 -0.00010 0.00016 -0.00020 -0.00004 1.90339 A11 1.92882 0.00002 -0.00030 0.00035 0.00005 1.92887 A12 1.92112 0.00015 -0.00007 0.00117 0.00110 1.92222 A13 1.91059 -0.00012 -0.00047 -0.00039 -0.00085 1.90973 A14 1.92684 -0.00004 -0.00022 0.00009 -0.00012 1.92672 A15 1.94390 -0.00018 0.00004 -0.00127 -0.00123 1.94267 A16 1.97216 0.00007 0.00034 -0.00016 0.00017 1.97233 A17 1.85437 0.00007 -0.00031 0.00094 0.00063 1.85500 A18 1.91741 0.00008 0.00004 0.00005 0.00009 1.91750 A19 1.90039 0.00001 -0.00001 0.00010 0.00009 1.90049 A20 1.87196 -0.00005 -0.00013 0.00046 0.00033 1.87229 A21 1.94750 -0.00018 -0.00000 0.00013 0.00013 1.94763 A22 1.89163 -0.00002 -0.00043 0.00050 0.00008 1.89170 A23 1.87572 0.00019 0.00052 -0.00024 0.00028 1.87599 A24 1.89780 0.00000 -0.00030 -0.00026 -0.00056 1.89725 A25 1.94310 0.00001 0.00006 -0.00023 -0.00017 1.94293 A26 1.90713 0.00000 0.00014 0.00013 0.00027 1.90740 A27 2.14142 -0.00034 0.00007 -0.00072 -0.00064 2.14078 A28 2.11149 0.00022 -0.00002 0.00032 0.00030 2.11180 A29 2.03026 0.00013 -0.00005 0.00039 0.00033 2.03059 A30 1.92458 -0.00010 -0.00037 -0.00031 -0.00068 1.92390 A31 1.93342 -0.00004 0.00007 -0.00035 -0.00028 1.93313 A32 1.91997 0.00003 0.00005 0.00023 0.00028 1.92024 A33 1.89910 0.00005 0.00012 -0.00002 0.00010 1.89920 A34 1.89601 0.00004 0.00016 0.00013 0.00029 1.89630 A35 1.88996 0.00002 -0.00002 0.00034 0.00032 1.89028 A36 1.98291 -0.00001 -0.00037 0.00066 0.00029 1.98319 A37 2.11003 0.00008 0.00036 -0.00027 0.00009 2.11012 A38 2.18988 -0.00007 -0.00001 -0.00031 -0.00032 2.18956 A39 2.07810 -0.00018 -0.00010 -0.00025 -0.00035 2.07774 A40 2.04361 0.00021 -0.00001 0.00056 0.00055 2.04416 A41 2.16148 -0.00003 0.00011 -0.00031 -0.00019 2.16128 A42 2.13102 -0.00007 -0.00003 -0.00019 -0.00022 2.13081 A43 2.05895 -0.00001 -0.00040 0.00023 -0.00017 2.05878 A44 2.09318 0.00009 0.00043 -0.00005 0.00039 2.09357 A45 2.00011 -0.00003 -0.00011 0.00003 -0.00007 2.00004 A46 2.07518 -0.00009 0.00022 -0.00090 -0.00068 2.07450 A47 2.20788 0.00012 -0.00011 0.00086 0.00075 2.20863 A48 2.04475 -0.00001 0.00006 -0.00003 0.00003 2.04478 A49 2.11265 0.00001 0.00008 -0.00004 0.00003 2.11269 A50 2.12578 -0.00000 -0.00014 0.00007 -0.00006 2.12572 A51 2.06749 0.00002 0.00012 -0.00002 0.00011 2.06760 A52 2.12261 0.00001 0.00016 -0.00016 0.00000 2.12261 A53 2.09308 -0.00002 -0.00029 0.00018 -0.00011 2.09298 A54 1.92824 -0.00011 -0.00071 0.00123 0.00052 1.92875 A55 2.14347 0.00009 0.00004 0.00014 0.00018 2.14364 A56 2.21146 0.00002 0.00068 -0.00136 -0.00069 2.21077 A57 1.92351 -0.00005 -0.00002 0.00001 -0.00001 1.92351 A58 2.10983 0.00005 0.00028 -0.00025 0.00003 2.10987 A59 2.24982 -0.00000 -0.00027 0.00024 -0.00003 2.24979 A60 2.06857 -0.00001 0.00014 -0.00023 -0.00009 2.06848 A61 2.08325 0.00004 0.00008 0.00008 0.00015 2.08340 A62 2.13136 -0.00003 -0.00021 0.00015 -0.00006 2.13130 A63 2.12177 0.00012 -0.00035 0.00118 0.00083 2.12260 A64 2.08665 -0.00009 0.00017 -0.00079 -0.00062 2.08603 A65 2.07476 -0.00003 0.00018 -0.00039 -0.00021 2.07455 A66 2.00017 -0.00018 -0.00117 0.00156 0.00039 2.00056 A67 2.12526 0.00011 0.00053 -0.00054 -0.00002 2.12525 A68 2.15774 0.00007 0.00064 -0.00102 -0.00038 2.15736 A69 2.10855 0.00002 -0.00009 0.00023 0.00014 2.10869 A70 2.10041 -0.00003 -0.00005 -0.00013 -0.00017 2.10024 A71 2.07420 0.00001 0.00014 -0.00011 0.00003 2.07423 A72 2.10848 -0.00003 -0.00014 0.00002 -0.00012 2.10836 A73 2.07490 -0.00005 -0.00010 -0.00032 -0.00042 2.07449 A74 2.09980 0.00008 0.00024 0.00030 0.00054 2.10034 A75 2.09013 0.00007 -0.00004 0.00040 0.00035 2.09048 A76 2.09912 0.00002 0.00004 0.00025 0.00029 2.09942 A77 2.09393 -0.00009 0.00000 -0.00065 -0.00065 2.09328 A78 2.09023 0.00010 -0.00003 0.00062 0.00058 2.09081 A79 2.09978 -0.00001 0.00007 -0.00007 -0.00001 2.09977 A80 2.09318 -0.00009 -0.00003 -0.00054 -0.00058 2.09260 A81 2.09421 -0.00014 0.00013 -0.00088 -0.00075 2.09347 A82 2.09377 0.00005 -0.00013 0.00043 0.00031 2.09408 A83 2.09520 0.00009 -0.00000 0.00044 0.00044 2.09564 A84 3.14076 0.00003 0.00050 -0.00064 -0.00014 3.14062 A85 3.14106 0.00000 0.00007 -0.00012 -0.00005 3.14102 D1 0.00650 0.00000 0.00009 -0.00027 -0.00017 0.00633 D2 3.12063 0.00002 -0.00082 0.00275 0.00193 3.12256 D3 -0.00488 0.00001 0.00022 0.00009 0.00031 -0.00456 D4 3.13051 0.00000 0.00031 -0.00034 -0.00003 3.13048 D5 -2.80391 -0.00021 0.00014 -0.00385 -0.00371 -2.80762 D6 -0.72366 -0.00004 0.00068 -0.00316 -0.00249 -0.72615 D7 1.39751 -0.00013 0.00032 -0.00296 -0.00264 1.39487 D8 3.10902 -0.00000 -0.00044 0.00024 -0.00020 3.10882 D9 0.00180 -0.00005 -0.00023 -0.00192 -0.00214 -0.00034 D10 -0.98921 0.00004 -0.00330 0.00579 0.00248 -0.98673 D11 1.09996 -0.00008 -0.00394 0.00587 0.00192 1.10188 D12 -3.12406 0.00002 -0.00373 0.00615 0.00243 -3.12163 D13 2.10982 0.00009 -0.00358 0.00845 0.00487 2.11469 D14 -2.08420 -0.00003 -0.00422 0.00853 0.00431 -2.07988 D15 -0.02503 0.00006 -0.00400 0.00882 0.00482 -0.02021 D16 -0.00658 0.00006 0.00027 0.00190 0.00217 -0.00441 D17 -3.14052 -0.00000 0.00004 0.00034 0.00038 -3.14015 D18 -3.10927 0.00002 0.00053 -0.00055 -0.00003 -3.10929 D19 0.03998 -0.00004 0.00030 -0.00211 -0.00181 0.03816 D20 -0.00617 -0.00002 -0.00039 0.00037 -0.00002 -0.00619 D21 -3.11882 -0.00004 0.00058 -0.00282 -0.00224 -3.12107 D22 0.00232 0.00003 0.00058 -0.00031 0.00027 0.00259 D23 -3.13350 0.00001 0.00008 0.00003 0.00011 -3.13339 D24 0.00353 0.00002 0.00012 0.00137 0.00149 0.00502 D25 -3.14119 0.00001 0.00009 0.00016 0.00025 -3.14094 D26 0.00811 -0.00004 -0.00018 -0.00099 -0.00116 0.00695 D27 -3.14150 0.00002 0.00006 0.00065 0.00072 -3.14078 D28 -0.00734 0.00001 0.00003 -0.00028 -0.00025 -0.00759 D29 3.13745 0.00002 0.00006 0.00095 0.00102 3.13847 D30 -0.90761 -0.00005 -0.00410 -0.00233 -0.00643 -0.91404 D31 1.26051 -0.00003 -0.00375 -0.00338 -0.00713 1.25338 D32 -2.97464 -0.00000 -0.00392 -0.00232 -0.00624 -2.98088 D33 -2.97646 -0.00006 -0.00479 -0.00212 -0.00691 -2.98337 D34 -0.80833 -0.00004 -0.00445 -0.00317 -0.00762 -0.81595 D35 1.23971 -0.00001 -0.00462 -0.00212 -0.00673 1.23297 D36 1.18582 -0.00004 -0.00418 -0.00273 -0.00691 1.17891 D37 -2.92924 -0.00001 -0.00383 -0.00378 -0.00762 -2.93685 D38 -0.88120 0.00001 -0.00400 -0.00273 -0.00673 -0.88793 D39 1.17847 -0.00028 -0.00944 -0.00016 -0.00960 1.16887 D40 -0.90705 -0.00014 -0.00872 -0.00070 -0.00941 -0.91647 D41 -3.00907 -0.00015 -0.00874 -0.00054 -0.00928 -3.01834 D42 -3.05509 -0.00014 -0.00826 -0.00087 -0.00913 -3.06422 D43 1.14258 -0.00000 -0.00755 -0.00140 -0.00895 1.13363 D44 -0.95944 -0.00001 -0.00756 -0.00125 -0.00881 -0.96825 D45 -0.94391 -0.00021 -0.00903 -0.00053 -0.00956 -0.95347 D46 -3.02942 -0.00007 -0.00831 -0.00106 -0.00938 -3.03880 D47 1.15175 -0.00008 -0.00833 -0.00091 -0.00924 1.14251 D48 -3.09687 0.00015 0.00482 0.00027 0.00509 -3.09178 D49 0.04923 0.00014 0.00418 0.00206 0.00624 0.05547 D50 1.12786 0.00010 0.00416 0.00157 0.00572 1.13358 D51 -2.00923 0.00008 0.00352 0.00335 0.00687 -2.00236 D52 -0.98959 0.00001 0.00469 0.00031 0.00499 -0.98460 D53 2.15650 -0.00000 0.00405 0.00209 0.00614 2.16265 D54 1.12313 0.00001 0.00112 -0.00030 0.00082 1.12395 D55 -0.98024 0.00003 0.00117 0.00016 0.00132 -0.97891 D56 -3.06919 0.00002 0.00112 -0.00019 0.00093 -3.06826 D57 -1.07558 -0.00001 0.00062 0.00081 0.00143 -1.07415 D58 3.10424 0.00002 0.00067 0.00126 0.00193 3.10617 D59 1.01529 -0.00000 0.00062 0.00092 0.00153 1.01682 D60 -3.12087 -0.00001 0.00076 0.00017 0.00093 -3.11994 D61 1.05895 0.00002 0.00081 0.00062 0.00143 1.06038 D62 -1.03000 -0.00000 0.00075 0.00028 0.00103 -1.02897 D63 1.94696 0.00007 0.00092 -0.00108 -0.00015 1.94681 D64 -1.22554 0.00008 -0.00012 0.00234 0.00222 -1.22332 D65 -2.15367 -0.00006 0.00126 -0.00283 -0.00157 -2.15525 D66 0.95702 -0.00004 0.00022 0.00058 0.00080 0.95782 D67 -0.09071 -0.00003 0.00120 -0.00242 -0.00123 -0.09193 D68 3.01998 -0.00001 0.00016 0.00099 0.00115 3.02113 D69 0.00009 0.00005 0.00073 -0.00051 0.00022 0.00031 D70 -3.14077 -0.00000 -0.00001 0.00035 0.00034 -3.14043 D71 3.13738 0.00006 0.00134 -0.00222 -0.00088 3.13650 D72 -0.00349 0.00001 0.00060 -0.00136 -0.00076 -0.00424 D73 3.14048 -0.00001 -0.00015 -0.00024 -0.00039 3.14009 D74 0.00691 0.00001 -0.00022 0.00013 -0.00009 0.00682 D75 0.00312 -0.00002 -0.00075 0.00145 0.00069 0.00381 D76 -3.13045 0.00000 -0.00082 0.00181 0.00099 -3.12946 D77 -3.13957 -0.00005 -0.00079 0.00118 0.00039 -3.13918 D78 0.00239 -0.00004 -0.00059 0.00083 0.00024 0.00263 D79 0.00130 0.00000 -0.00007 0.00034 0.00027 0.00157 D80 -3.13992 0.00001 0.00013 -0.00001 0.00012 -3.13980 D81 -0.00066 0.00001 0.00038 -0.00054 -0.00016 -0.00082 D82 -3.14083 0.00001 0.00014 -0.00034 -0.00020 -3.14103 D83 3.13275 -0.00001 0.00044 -0.00091 -0.00047 3.13228 D84 -0.00742 -0.00001 0.00020 -0.00071 -0.00051 -0.00793 D85 0.00261 -0.00002 -0.00049 0.00010 -0.00039 0.00222 D86 -3.13213 -0.00001 -0.00059 0.00057 -0.00002 -3.13216 D87 3.13791 -0.00001 0.00005 -0.00027 -0.00023 3.13769 D88 0.00317 0.00000 -0.00005 0.00020 0.00014 0.00331 D89 -3.02108 -0.00001 0.00095 -0.00213 -0.00118 -3.02226 D90 0.12099 -0.00000 0.00111 -0.00224 -0.00113 0.11985 D91 0.12705 -0.00003 0.00039 -0.00175 -0.00136 0.12569 D92 -3.01407 -0.00002 0.00055 -0.00186 -0.00131 -3.01538 D93 3.14150 0.00001 0.00016 -0.00018 -0.00001 3.14148 D94 0.00142 -0.00001 -0.00035 0.00066 0.00031 0.00174 D95 -0.00047 -0.00000 -0.00004 0.00018 0.00014 -0.00033 D96 -3.14054 -0.00002 -0.00056 0.00102 0.00047 -3.14007 D97 3.14140 -0.00001 -0.00031 0.00028 -0.00003 3.14136 D98 -0.00173 -0.00000 0.00021 -0.00057 -0.00036 -0.00209 D99 -0.00159 -0.00001 -0.00008 0.00008 0.00000 -0.00159 D100 3.13847 0.00001 0.00044 -0.00076 -0.00033 3.13814 D101 -3.13547 0.00000 0.00013 -0.00000 0.00013 -3.13534 D102 0.01397 0.00000 0.00014 0.00010 0.00023 0.01421 D103 0.00565 0.00000 -0.00004 0.00011 0.00008 0.00573 D104 -3.12809 0.00000 -0.00003 0.00021 0.00018 -3.12790 D105 3.13671 -0.00001 -0.00012 -0.00006 -0.00019 3.13652 D106 -0.00312 -0.00001 -0.00012 -0.00013 -0.00025 -0.00337 D107 -0.00442 -0.00000 0.00004 -0.00018 -0.00014 -0.00456 D108 3.13893 -0.00000 0.00004 -0.00024 -0.00020 3.13873 D109 -0.00314 0.00000 0.00002 0.00002 0.00004 -0.00309 D110 -3.14074 -0.00000 -0.00001 0.00005 0.00003 -3.14070 D111 3.13072 0.00000 0.00001 -0.00008 -0.00006 3.13066 D112 -0.00688 -0.00000 -0.00002 -0.00005 -0.00007 -0.00695 D113 0.00069 0.00000 -0.00002 0.00011 0.00008 0.00077 D114 -3.13963 0.00000 0.00006 -0.00008 -0.00002 -3.13966 D115 3.14050 0.00000 -0.00003 0.00017 0.00014 3.14064 D116 0.00017 0.00000 0.00005 -0.00002 0.00004 0.00021 D117 -0.00069 -0.00000 -0.00001 -0.00009 -0.00010 -0.00079 D118 -3.14069 -0.00000 -0.00012 0.00009 -0.00003 -3.14072 D119 3.13693 -0.00000 0.00003 -0.00012 -0.00009 3.13683 D120 -0.00308 -0.00000 -0.00008 0.00006 -0.00002 -0.00310 D121 0.00190 0.00000 0.00001 0.00003 0.00004 0.00194 D122 -3.14128 0.00000 0.00012 -0.00015 -0.00003 -3.14131 D123 -3.14095 0.00000 -0.00007 0.00022 0.00015 -3.14081 D124 -0.00095 0.00000 0.00004 0.00004 0.00007 -0.00088 Item Value Threshold Converged? Maximum Force 0.000344 0.000002 NO RMS Force 0.000083 0.000001 NO Maximum Displacement 0.062369 0.000006 NO RMS Displacement 0.010897 0.000004 NO Predicted change in Energy=-1.028364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749700 -1.745170 2.569147 2 9 0 -3.548454 -1.086528 1.744448 3 9 0 -7.007742 -1.092569 -1.403707 4 8 0 -0.860730 0.256605 -1.272289 5 7 0 -2.112519 2.041646 0.699497 6 7 0 1.540279 -1.029199 0.244786 7 7 0 -1.812795 2.735269 -0.423231 8 7 0 -3.472966 3.753916 0.703166 9 7 0 8.624056 0.997101 -1.653252 10 6 0 -1.552680 -0.222755 -0.142988 11 6 0 -0.891969 -1.574715 0.265254 12 6 0 -1.417518 0.803596 1.004961 13 6 0 -3.031604 -0.458322 -0.478320 14 6 0 -0.810466 -2.535889 -0.924336 15 6 0 0.474735 -1.401322 0.878505 16 6 0 -3.959419 -0.876788 0.470781 17 6 0 -3.513830 -0.265784 -1.771762 18 6 0 2.647045 -0.985929 1.068410 19 6 0 -5.295442 -1.097456 0.195527 20 6 0 -4.847738 -0.474045 -2.100858 21 6 0 -3.104333 2.663596 1.351975 22 6 0 2.405103 -1.340635 2.364325 23 6 0 -5.715471 -0.886247 -1.106044 24 6 0 3.941772 -0.569209 0.499319 25 6 0 -2.656995 3.748620 -0.376832 26 6 0 5.125843 -0.638832 1.241719 27 6 0 3.995411 -0.091045 -0.813700 28 6 0 6.330722 -0.236477 0.693699 29 6 0 5.195837 0.312938 -1.372501 30 6 0 6.370793 0.242901 -0.619283 31 6 0 7.617395 0.660105 -1.192060 32 1 0 -1.537693 -2.012612 1.030274 33 1 0 -0.360093 1.029285 1.149744 34 1 0 -1.832781 0.415894 1.933424 35 1 0 -0.153023 -2.129771 -1.692551 36 1 0 -1.798907 -2.700028 -1.357610 37 1 0 -0.413945 -3.500202 -0.599415 38 1 0 -1.045844 1.211930 -1.349645 39 1 0 -2.811929 0.048671 -2.533540 40 1 0 -5.978800 -1.421425 0.969796 41 1 0 -5.214206 -0.322588 -3.108715 42 1 0 -3.515056 2.295797 2.281299 43 1 0 3.092104 -1.380353 3.195728 44 1 0 -2.678351 4.507006 -1.146351 45 1 0 5.113788 -1.017505 2.257109 46 1 0 3.079642 -0.039723 -1.388971 47 1 0 7.242734 -0.294871 1.276185 48 1 0 5.227936 0.683937 -2.390333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425841 0.000000 3 F 8.739987 4.677349 0.000000 4 O 4.621388 4.257766 6.294705 0.000000 5 N 5.101752 3.597124 6.181422 2.939607 0.000000 6 N 2.557398 5.305419 8.705757 3.117635 4.793724 7 N 5.966158 4.724138 6.526956 2.787670 1.353317 8 N 7.180024 4.951754 6.357828 4.791387 2.186938 9 N 9.346346 12.808430 15.772828 9.521272 11.040859 10 C 3.869674 2.879519 5.666012 1.408511 2.480064 11 C 2.834088 3.079489 6.357718 2.391391 3.841403 12 C 3.693199 2.942839 6.375558 2.407297 1.452275 13 C 5.024072 2.366954 4.131378 2.419547 2.912355 14 C 3.906888 4.088965 6.381160 2.814538 5.028519 15 C 1.747028 4.127348 7.828875 3.026236 4.310448 16 C 5.228100 1.354662 3.585045 3.731588 3.461302 17 C 6.261770 3.610894 3.609219 2.749783 3.659922 18 C 2.535464 6.233085 9.966828 4.396277 5.652943 19 C 6.526664 2.334790 2.342978 4.863603 4.498771 20 C 7.399731 4.104833 2.352490 4.137223 4.653183 21 C 5.980995 3.796671 6.077760 4.208815 1.340240 22 C 1.716380 5.991131 10.142054 5.142159 5.883909 23 C 7.486202 3.586277 1.342065 4.990216 4.981345 24 C 3.982009 7.610615 11.125974 5.185035 6.596293 25 C 7.103949 5.354735 6.589430 4.027726 2.090143 26 C 4.704963 8.700379 12.426908 6.554471 7.737755 27 C 4.971360 8.027764 11.064381 4.890119 6.644167 28 C 6.077932 9.971197 13.529473 7.471627 8.745181 29 C 6.288126 9.388104 12.284290 6.057658 7.790615 30 C 6.761302 10.283291 13.467888 7.260959 8.771617 31 C 8.191292 11.676900 14.731304 8.488100 10.007891 32 H 2.769805 2.326120 6.057408 3.302942 4.108145 33 H 3.308164 3.872465 7.430587 2.591122 2.073305 34 H 3.426887 2.288344 6.339727 3.353633 2.060072 35 H 4.373202 4.942698 6.938760 2.524334 5.192518 36 H 4.777716 3.909868 5.451424 3.103085 5.178178 37 H 3.804470 4.598333 7.065533 3.842653 5.940069 38 H 5.227366 4.595583 6.392017 0.976164 2.454630 39 H 6.476147 4.486907 4.492639 2.332631 3.861820 40 H 6.923543 2.572708 2.607755 5.834156 5.197504 41 H 8.356437 5.187632 2.591659 4.760324 5.450921 42 H 5.882212 3.424829 6.104028 4.881777 2.129272 43 H 2.452050 6.803642 11.101555 6.186089 6.710391 44 H 8.040284 6.356212 7.082733 4.624447 3.131345 45 H 4.435327 8.677674 12.662492 7.055131 8.000255 46 H 4.899375 7.405793 10.142191 3.953221 5.970958 47 H 6.777508 10.830315 14.522198 8.512636 9.659847 48 H 7.109965 9.861845 12.403275 6.205199 8.079153 6 7 8 9 10 6 N 0.000000 7 N 5.085329 0.000000 8 N 6.944129 2.250018 0.000000 9 N 7.608439 10.651857 12.628962 0.000000 10 C 3.219800 2.982634 4.496376 10.360256 0.000000 11 C 2.492757 4.460706 5.936971 10.042392 1.559165 12 C 3.561680 2.434612 3.608371 10.389261 1.545785 13 C 4.663786 3.418706 4.397006 11.804793 1.534652 14 C 3.027038 5.388959 7.021348 10.100670 2.551857 15 C 1.294395 4.902927 6.495504 8.864178 2.557905 16 C 5.506448 4.295836 4.661981 12.898326 2.568436 17 C 5.494842 3.703832 4.720692 12.203983 2.549680 18 C 1.380276 5.996873 7.749457 6.860358 4.437072 19 C 6.836238 5.215502 5.207199 14.197097 3.858492 20 C 6.827664 4.724935 5.256254 13.559272 3.841069 21 C 6.036143 2.196488 1.321227 12.221444 3.601883 22 C 2.310273 6.494161 7.953968 7.764104 4.816671 23 C 7.381807 5.367726 5.461976 14.473025 4.323948 24 C 2.458363 6.699681 8.585413 5.386155 5.542706 25 C 6.389919 1.319737 1.353601 11.681704 4.128682 26 C 3.741996 7.893118 9.670874 4.826451 6.833242 27 C 2.833408 6.471150 8.535881 4.828381 5.590037 28 C 4.876297 8.740462 10.584688 3.505607 7.927689 29 C 4.216640 7.475944 9.554940 3.507076 6.880491 30 C 5.069391 8.556954 10.534501 2.591352 7.951422 31 C 6.469128 9.686377 11.668748 1.157424 9.272015 32 H 3.325358 4.973001 6.091399 10.932558 2.140177 33 H 2.944099 2.737695 4.160893 9.411310 2.158940 34 H 4.039471 3.306618 3.917414 11.070117 2.190392 35 H 2.798536 5.294774 7.167933 9.317510 2.827878 36 H 4.063189 5.515045 6.978731 11.063197 2.769985 37 H 3.261522 6.392881 7.979760 10.149964 3.499529 38 H 3.775301 1.940881 4.070215 9.677049 1.941965 39 H 5.274714 3.559422 4.964079 11.508960 2.715533 40 H 7.564128 6.047663 5.756254 15.032400 4.718648 41 H 7.574189 5.303952 5.846387 13.977033 4.712990 42 H 6.384309 3.225726 2.149043 12.826744 4.008890 43 H 3.352541 7.354811 8.699065 7.730937 5.836186 44 H 7.098004 2.100272 2.149249 11.845707 4.964324 45 H 4.101165 8.321364 9.945530 5.627748 7.129789 46 H 2.453133 5.706941 7.855280 5.646714 4.800456 47 H 5.841320 9.699092 11.469406 3.486953 8.909465 48 H 4.845359 7.592718 9.731404 3.489268 7.200653 11 12 13 14 15 11 C 0.000000 12 C 2.545532 0.000000 13 C 2.525327 2.529394 0.000000 14 C 1.531543 3.904210 3.073870 0.000000 15 C 1.507986 2.908311 3.876163 2.487814 0.000000 16 C 3.152553 3.093590 1.391670 3.822940 4.483648 17 C 3.568878 3.639820 1.393774 3.630384 4.921587 18 C 3.676459 4.441519 5.909129 4.281097 2.219808 19 C 4.429809 4.394027 2.446941 4.841301 5.818396 20 C 4.738995 4.800509 2.435409 4.683479 6.169697 21 C 4.902938 2.534830 3.619619 6.121933 5.436677 22 C 3.915555 4.588902 6.198136 4.752242 2.436732 23 C 5.061681 5.077826 2.789318 5.178167 6.520919 24 C 4.942761 5.555381 7.042447 5.336515 3.585602 25 C 5.644952 3.481210 4.224806 6.573011 6.156744 26 C 6.167935 6.704641 8.338769 6.597756 4.727168 27 C 5.220335 5.779940 7.044595 5.393139 4.120138 28 C 7.358105 7.823928 9.438008 7.674757 5.973575 29 C 6.580795 7.044823 8.311751 6.662758 5.504046 30 C 7.538823 7.975608 9.429563 7.706180 6.301614 31 C 8.917817 9.299308 10.731332 9.017477 7.717144 32 H 1.092689 2.818885 2.631244 2.150158 2.108691 33 H 2.801077 1.090891 3.464179 4.149109 2.584252 34 H 2.762326 1.088485 2.831597 4.233786 3.120859 35 H 2.164978 4.180928 3.543209 1.089641 2.745004 36 H 2.173144 4.242945 2.705170 1.091643 3.443297 37 H 2.164177 4.701474 4.014953 1.092109 2.716487 38 H 3.224433 2.418480 2.737188 3.779212 3.755782 39 H 3.762297 3.877536 2.128199 3.643535 4.954462 40 H 5.137677 5.075161 3.422071 5.616177 6.454212 41 H 5.624342 5.710119 3.420695 5.391025 7.030337 42 H 5.091747 2.873216 3.928663 6.398132 5.617380 43 H 4.949574 5.468617 7.200595 5.791393 3.495795 44 H 6.493930 4.464649 5.022503 7.289764 6.996451 45 H 6.351936 6.895088 8.610614 6.893756 4.854758 46 H 4.567971 5.163966 6.192887 4.645392 3.712269 47 H 8.296588 8.733851 10.424348 8.643985 6.869366 48 H 7.043216 7.463538 8.554564 6.998480 6.134046 16 17 18 19 20 16 C 0.000000 17 C 2.366617 0.000000 18 C 6.634338 6.822138 0.000000 19 C 1.381816 2.781374 7.991086 0.000000 20 C 2.750389 1.389600 8.153408 2.421252 0.000000 21 C 3.747265 4.301940 6.817462 4.503759 4.980593 22 C 6.656410 7.300431 1.365191 8.003825 8.561106 23 C 2.360124 2.382305 8.641172 1.383879 1.382940 24 C 7.907227 7.799736 1.474395 9.257292 9.166541 25 C 4.879463 4.335370 7.255172 5.547382 5.059893 26 C 9.121017 9.157739 2.508974 10.483703 10.520090 27 C 8.096085 7.572128 2.482186 9.399539 8.944537 28 C 10.312453 10.148623 3.777772 11.668639 11.524927 29 C 9.414449 8.738000 3.760511 10.701161 10.100656 30 C 10.447738 9.964575 4.269032 11.771215 11.338629 31 C 11.796173 11.184699 5.702941 13.105562 12.549572 32 H 2.732743 3.848108 4.309010 3.956639 4.809114 33 H 4.129074 4.489817 3.620854 5.458134 5.741548 34 H 2.886684 4.125411 4.773070 4.159391 5.114430 35 H 4.553967 3.843923 4.095322 5.574494 4.994846 36 H 3.366754 3.006332 5.346980 4.148040 3.847440 37 H 4.538503 4.630891 4.298008 5.498558 5.574090 38 H 4.020649 2.907367 4.931025 5.077391 4.226255 39 H 3.346514 1.082522 6.621544 3.863839 2.145919 40 H 2.150243 3.863641 8.637395 1.082325 3.406720 41 H 3.833330 2.163781 8.926795 3.394854 1.083058 42 H 3.679774 4.794685 7.086065 4.362841 5.352697 43 H 7.576469 8.340059 2.208875 8.912472 9.587299 44 H 5.765544 4.885559 7.964756 6.329281 5.516176 45 H 9.248451 9.551580 2.738398 10.611719 10.886654 46 H 7.328556 6.608442 2.668552 8.589031 7.971121 47 H 11.246134 11.180094 4.651998 12.610227 12.554523 48 H 9.748299 8.814935 4.627349 10.981872 10.146129 21 22 23 24 25 21 C 0.000000 22 C 6.885681 0.000000 23 C 5.045918 8.842717 0.000000 24 C 7.799080 2.536671 9.794899 0.000000 25 C 2.089536 7.683703 5.600715 7.934419 0.000000 26 C 8.868708 3.025756 11.095372 1.399295 9.079757 27 C 7.917358 3.767014 9.747770 1.398405 7.693398 28 C 9.892624 4.406885 12.197214 2.419829 9.889696 29 C 9.046612 4.948370 10.980241 2.419622 8.629150 30 C 9.976153 5.209242 12.148649 2.794805 9.687610 31 C 11.200069 6.619579 13.422515 4.228732 10.759489 32 H 4.942143 4.216264 4.825597 5.691210 6.035278 33 H 3.200425 3.839015 6.118653 4.635114 3.873109 34 H 2.647091 4.607682 5.099924 6.030966 4.138076 35 H 6.399667 4.860554 5.729849 4.899694 6.523532 36 H 6.149346 5.777062 4.323490 6.398748 6.579005 37 H 7.002751 4.625421 5.932589 5.363787 7.591195 38 H 3.693706 5.676107 5.125144 5.609584 3.158633 39 H 4.692607 7.289491 3.367844 7.429165 4.285442 40 H 5.009593 8.499475 2.159831 9.968218 6.291038 41 H 5.767722 9.436337 2.140016 9.844322 5.529669 42 H 1.080562 6.948296 5.142113 8.184620 3.148432 43 H 7.625534 1.079249 9.814416 2.941175 8.492448 44 H 3.133888 8.506542 6.189742 8.503071 1.080632 45 H 9.050264 2.729997 11.340233 2.159726 9.488870 46 H 7.284385 4.029219 8.840286 2.142257 6.948738 47 H 10.761973 5.067578 13.188625 3.402224 10.820671 48 H 9.346156 5.888468 11.129826 3.402158 8.695896 26 27 28 29 30 26 C 0.000000 27 C 2.408878 0.000000 28 C 1.383455 2.783358 0.000000 29 C 2.782968 1.384372 2.420537 0.000000 30 C 2.406384 2.406607 1.398332 1.397413 0.000000 31 C 3.717304 3.718353 2.452647 2.452962 1.433928 32 H 6.806959 6.140676 8.073406 7.518108 8.387642 33 H 5.734681 4.907205 6.824744 6.143552 7.003762 34 H 7.072011 6.463087 8.282830 7.767961 8.593304 35 H 6.220874 4.705134 7.163637 5.888936 7.024362 36 H 7.678359 6.377832 8.738868 7.616077 8.714927 37 H 6.501266 5.577695 7.603589 6.826958 7.748799 38 H 6.944796 5.234427 7.790177 6.306131 7.515247 39 H 8.816658 7.022623 9.699713 8.095812 9.382136 40 H 11.135506 10.219376 12.369505 11.548458 12.562150 41 H 11.222428 9.494090 12.155292 10.572953 11.862936 42 H 9.184656 8.466590 10.289423 9.652028 10.505131 43 H 2.916179 4.307411 4.249382 5.306754 5.285742 44 H 9.648210 8.111216 10.346487 8.924359 10.017355 45 H 1.083770 3.396906 2.129597 3.866637 3.382650 46 H 3.386207 1.082683 3.865973 2.145443 3.391750 47 H 2.144930 3.867076 1.083728 3.402169 2.154595 48 H 3.866774 2.146040 3.402139 1.083814 2.153428 31 32 33 34 35 31 C 0.000000 32 H 9.792743 0.000000 33 H 8.322299 3.264070 0.000000 34 H 9.956612 2.607758 1.777417 0.000000 35 H 8.271233 3.056929 4.254545 4.738111 0.000000 36 H 9.999232 2.498553 4.718558 4.532221 1.773784 37 H 9.064315 2.476211 4.855792 4.874852 1.772317 38 H 8.682226 4.037773 2.598183 3.468643 3.475871 39 H 10.533006 4.309680 4.532073 4.587740 3.538736 40 H 13.923466 4.480691 6.132555 4.636141 6.444340 41 H 13.011120 5.788278 6.597306 6.115763 5.557608 42 H 11.775873 4.902798 3.583052 2.546586 6.832306 43 H 6.625286 5.150141 4.680819 5.392068 5.915044 44 H 10.991047 6.967369 4.768743 5.190106 7.121968 45 H 4.580305 6.836488 5.948024 7.100298 6.676545 46 H 4.595621 5.573583 4.406771 5.947924 3.861423 47 H 2.672935 8.950252 7.718313 9.127000 8.177865 48 H 2.673189 8.046469 6.624008 8.283746 6.112166 36 37 38 39 40 36 H 0.000000 37 H 1.770101 0.000000 38 H 3.983791 4.813142 0.000000 39 H 3.156640 4.699539 2.423600 0.000000 40 H 4.952086 6.144213 6.053795 4.946071 0.000000 41 H 4.514739 6.279835 4.777481 2.497918 4.292587 42 H 6.414445 7.176978 4.522779 5.359724 4.648421 43 H 6.811491 5.584733 6.671053 8.350103 9.340115 44 H 7.263567 8.339188 3.682925 4.671070 7.107556 45 H 7.980127 6.699205 7.477976 9.322234 11.174338 46 H 5.556838 4.980308 4.311359 6.002371 9.461937 47 H 9.719718 8.509804 8.824169 10.757708 13.272979 48 H 7.867290 7.248809 6.381389 8.066195 11.887555 41 42 43 44 45 41 H 0.000000 42 H 6.228588 0.000000 43 H 10.481395 7.616090 0.000000 44 H 5.797104 4.163929 9.317338 0.000000 45 H 11.659436 9.243133 2.258289 10.140079 0.000000 46 H 8.474990 7.900353 4.776705 7.340715 4.288089 47 H 13.206191 11.110890 4.700069 11.285151 2.452922 48 H 10.515108 10.043015 6.326701 8.869765 4.950420 46 47 48 46 H 0.000000 47 H 4.949696 0.000000 48 H 2.478221 4.296607 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746154 0.0627890 0.0596469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.9696647411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000957 0.000055 -0.000973 Rot= 1.000000 -0.000093 -0.000014 -0.000046 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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 3.55D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1349 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3499 3070. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77502704 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015548 0.000013075 -0.000068943 2 9 -0.000018665 -0.000021088 0.000018693 3 9 0.000060317 0.000025629 0.000020187 4 8 0.000026371 0.000035284 -0.000001625 5 7 -0.000039018 -0.000092550 0.000139495 6 7 -0.000076205 -0.000102510 0.000083901 7 7 -0.000327573 0.000118749 -0.000020916 8 7 0.000316724 -0.000230129 -0.000109257 9 7 -0.000008784 0.000002766 -0.000018391 10 6 0.000020549 0.000098131 -0.000048150 11 6 0.000018577 -0.000119597 0.000027704 12 6 0.000091737 0.000039191 0.000126181 13 6 -0.000055246 0.000011323 -0.000012513 14 6 -0.000011261 -0.000124477 -0.000079242 15 6 -0.000112163 0.000105173 0.000022928 16 6 -0.000076648 -0.000018626 0.000010639 17 6 -0.000059128 0.000037786 -0.000047604 18 6 -0.000002711 0.000005108 0.000099724 19 6 0.000090010 0.000015319 0.000079208 20 6 0.000019558 -0.000005803 0.000015148 21 6 -0.000105635 -0.000229015 0.000314933 22 6 0.000091881 0.000011592 -0.000005652 23 6 -0.000079766 -0.000027749 -0.000081507 24 6 0.000071629 -0.000041954 0.000080100 25 6 0.000108627 0.000423143 -0.000333938 26 6 0.000068713 0.000017447 0.000016573 27 6 0.000046951 0.000086284 -0.000225331 28 6 -0.000051573 -0.000055432 0.000115684 29 6 -0.000061082 -0.000014214 0.000003670 30 6 -0.000011064 0.000029384 -0.000106613 31 6 -0.000034066 -0.000013940 0.000058081 32 1 0.000025034 0.000003375 -0.000005337 33 1 0.000000311 0.000019432 0.000031743 34 1 -0.000005855 -0.000004160 -0.000046280 35 1 -0.000005457 -0.000000347 0.000016224 36 1 0.000051533 -0.000024641 0.000001414 37 1 -0.000011557 0.000006385 -0.000019379 38 1 -0.000030973 0.000032223 -0.000069576 39 1 0.000004067 0.000024108 0.000021798 40 1 -0.000016453 -0.000007031 0.000004749 41 1 -0.000013926 0.000002923 -0.000019078 42 1 -0.000006622 -0.000042320 0.000019653 43 1 0.000051306 -0.000014911 0.000004430 44 1 0.000006772 0.000014355 -0.000043950 45 1 -0.000003735 -0.000002793 0.000020283 46 1 0.000047336 0.000009952 0.000017017 47 1 0.000005476 -0.000009631 0.000027158 48 1 -0.000013860 0.000014780 -0.000034036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423143 RMS 0.000088656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391662 RMS 0.000067054 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= -7.03D-06 DEPred=-1.03D-05 R= 6.84D-01 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 5.6073D-01 1.2014D-01 Trust test= 6.84D-01 RLast= 4.00D-02 DXMaxT set to 3.33D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00333 0.00384 0.00634 0.00678 0.00724 Eigenvalues --- 0.01012 0.01103 0.01263 0.01511 0.01629 Eigenvalues --- 0.01635 0.01640 0.01705 0.01779 0.01805 Eigenvalues --- 0.02012 0.02116 0.02124 0.02174 0.02180 Eigenvalues --- 0.02201 0.02211 0.02211 0.02218 0.02223 Eigenvalues --- 0.02237 0.02242 0.02265 0.02269 0.02303 Eigenvalues --- 0.02306 0.02317 0.02381 0.02496 0.02526 Eigenvalues --- 0.02584 0.02617 0.02983 0.03869 0.04761 Eigenvalues --- 0.04897 0.05158 0.05509 0.05580 0.05670 Eigenvalues --- 0.05825 0.06651 0.07518 0.09277 0.12787 Eigenvalues --- 0.14382 0.15890 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16010 0.16044 0.16134 0.16893 Eigenvalues --- 0.17422 0.19040 0.19245 0.21848 0.22286 Eigenvalues --- 0.22518 0.22970 0.23283 0.23592 0.23739 Eigenvalues --- 0.24173 0.24456 0.24611 0.24813 0.24968 Eigenvalues --- 0.24999 0.25000 0.25000 0.25097 0.25807 Eigenvalues --- 0.26242 0.27501 0.29010 0.29401 0.29476 Eigenvalues --- 0.30238 0.31531 0.32620 0.33779 0.34556 Eigenvalues --- 0.34607 0.34678 0.34740 0.34961 0.35190 Eigenvalues --- 0.35359 0.35449 0.35520 0.35528 0.35622 Eigenvalues --- 0.35671 0.35714 0.35758 0.35903 0.36061 Eigenvalues --- 0.36444 0.39422 0.40315 0.42137 0.42712 Eigenvalues --- 0.43201 0.43303 0.44139 0.45874 0.46493 Eigenvalues --- 0.46745 0.47080 0.47358 0.47775 0.48056 Eigenvalues --- 0.48120 0.48529 0.48849 0.49901 0.52121 Eigenvalues --- 0.52815 0.53008 0.55045 0.55911 0.60974 Eigenvalues --- 0.62497 0.65953 1.29535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.09948824D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96227 0.23496 0.02596 -0.14803 -0.02852 RFO-DIIS coefs: -0.04664 Iteration 1 RMS(Cart)= 0.00579678 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30141 0.00000 -0.00034 0.00017 -0.00018 3.30123 R2 3.24349 0.00005 -0.00025 0.00033 0.00008 3.24357 R3 2.55994 0.00001 -0.00021 0.00017 -0.00004 2.55990 R4 2.53614 -0.00007 0.00037 -0.00034 0.00002 2.53616 R5 2.66170 0.00008 0.00021 -0.00003 0.00018 2.66188 R6 1.84468 0.00004 0.00003 0.00003 0.00006 1.84475 R7 2.55740 0.00030 -0.00015 0.00045 0.00030 2.55770 R8 2.74440 0.00001 0.00018 -0.00007 0.00011 2.74451 R9 2.53269 -0.00011 -0.00014 -0.00005 -0.00018 2.53250 R10 2.44605 -0.00002 0.00024 -0.00022 0.00002 2.44607 R11 2.60834 0.00011 -0.00007 0.00011 0.00004 2.60839 R12 2.49394 -0.00008 0.00001 -0.00007 -0.00006 2.49388 R13 2.49676 0.00017 0.00013 0.00006 0.00019 2.49695 R14 2.55793 0.00005 0.00001 -0.00003 -0.00001 2.55792 R15 2.18721 -0.00000 0.00004 -0.00006 -0.00002 2.18720 R16 2.94640 0.00024 -0.00062 0.00097 0.00035 2.94674 R17 2.92111 0.00005 -0.00021 0.00024 0.00003 2.92114 R18 2.90007 0.00013 -0.00003 0.00012 0.00008 2.90015 R19 2.89420 0.00015 -0.00006 0.00025 0.00020 2.89439 R20 2.84968 0.00007 -0.00007 0.00019 0.00012 2.84980 R21 2.06488 -0.00002 -0.00001 0.00001 0.00001 2.06489 R22 2.06149 0.00001 0.00003 -0.00001 0.00001 2.06150 R23 2.05694 -0.00004 -0.00002 0.00002 0.00001 2.05695 R24 2.62988 0.00007 0.00013 -0.00005 0.00008 2.62996 R25 2.63385 0.00005 -0.00008 0.00004 -0.00004 2.63381 R26 2.05912 -0.00002 0.00007 -0.00012 -0.00004 2.05908 R27 2.06291 -0.00004 -0.00002 -0.00000 -0.00003 2.06288 R28 2.06379 -0.00001 0.00001 -0.00001 -0.00000 2.06379 R29 2.61125 -0.00005 0.00008 -0.00011 -0.00004 2.61122 R30 2.62596 -0.00001 0.00008 -0.00003 0.00005 2.62601 R31 2.04567 -0.00001 -0.00001 0.00000 -0.00000 2.04567 R32 2.57984 -0.00007 0.00009 -0.00012 -0.00003 2.57981 R33 2.78620 0.00007 -0.00007 0.00014 0.00008 2.78628 R34 2.61515 0.00007 -0.00011 0.00015 0.00004 2.61520 R35 2.04530 0.00002 -0.00001 0.00002 0.00001 2.04531 R36 2.61338 -0.00000 -0.00009 0.00004 -0.00005 2.61333 R37 2.04668 0.00002 -0.00003 0.00004 0.00001 2.04669 R38 2.04197 0.00003 -0.00005 0.00011 0.00006 2.04202 R39 2.03948 0.00004 -0.00003 0.00006 0.00004 2.03952 R40 2.64429 0.00001 0.00008 -0.00009 -0.00001 2.64428 R41 2.64260 0.00019 -0.00015 0.00026 0.00011 2.64272 R42 2.04210 0.00004 -0.00004 0.00011 0.00007 2.04217 R43 2.61435 -0.00010 0.00007 -0.00016 -0.00009 2.61426 R44 2.04803 0.00002 -0.00006 0.00011 0.00005 2.04808 R45 2.61608 -0.00009 0.00009 -0.00012 -0.00003 2.61605 R46 2.04597 -0.00005 0.00003 -0.00007 -0.00004 2.04594 R47 2.64246 0.00012 -0.00005 0.00013 0.00008 2.64255 R48 2.04795 0.00002 -0.00003 0.00006 0.00003 2.04798 R49 2.64073 0.00003 0.00000 -0.00001 -0.00001 2.64072 R50 2.04811 0.00004 -0.00005 0.00009 0.00004 2.04815 R51 2.70973 -0.00006 0.00000 -0.00002 -0.00001 2.70972 A1 1.56072 0.00010 0.00000 0.00022 0.00023 1.56095 A2 1.87910 0.00008 -0.00049 0.00060 0.00011 1.87921 A3 2.10069 0.00011 -0.00007 0.00034 0.00028 2.10096 A4 1.90703 -0.00003 0.00019 -0.00026 -0.00007 1.90696 A5 2.27491 -0.00009 -0.00013 -0.00005 -0.00018 2.27473 A6 1.95729 0.00009 -0.00029 0.00046 0.00017 1.95747 A7 1.79539 0.00025 -0.00051 0.00111 0.00059 1.79598 A8 1.79301 0.00039 -0.00070 0.00157 0.00087 1.79387 A9 1.87220 0.00006 -0.00040 0.00074 0.00034 1.87254 A10 1.90339 0.00002 -0.00031 0.00036 0.00005 1.90344 A11 1.92887 -0.00004 0.00010 -0.00007 0.00003 1.92890 A12 1.92222 -0.00009 -0.00015 -0.00003 -0.00018 1.92204 A13 1.90973 0.00004 0.00053 -0.00050 0.00004 1.90977 A14 1.92672 0.00001 0.00020 -0.00047 -0.00027 1.92645 A15 1.94267 0.00011 0.00022 0.00016 0.00038 1.94305 A16 1.97233 -0.00004 -0.00032 0.00040 0.00008 1.97241 A17 1.85500 -0.00003 0.00011 -0.00021 -0.00011 1.85489 A18 1.91750 -0.00002 -0.00002 0.00020 0.00018 1.91768 A19 1.90049 -0.00002 -0.00002 -0.00011 -0.00013 1.90036 A20 1.87229 -0.00001 0.00003 -0.00049 -0.00046 1.87183 A21 1.94763 0.00005 -0.00031 0.00046 0.00016 1.94779 A22 1.89170 -0.00001 0.00004 0.00003 0.00007 1.89177 A23 1.87599 -0.00003 -0.00001 -0.00015 -0.00016 1.87583 A24 1.89725 0.00000 0.00020 -0.00008 0.00011 1.89736 A25 1.94293 -0.00002 0.00018 -0.00038 -0.00019 1.94274 A26 1.90740 0.00001 -0.00011 0.00012 0.00001 1.90741 A27 2.14078 0.00001 -0.00003 -0.00016 -0.00019 2.14059 A28 2.11180 0.00000 0.00002 0.00011 0.00014 2.11194 A29 2.03059 -0.00002 0.00000 0.00005 0.00005 2.03065 A30 1.92390 -0.00002 0.00039 -0.00049 -0.00010 1.92380 A31 1.93313 0.00005 0.00000 0.00013 0.00013 1.93327 A32 1.92024 0.00001 -0.00008 0.00014 0.00005 1.92030 A33 1.89920 -0.00001 -0.00011 0.00010 -0.00001 1.89920 A34 1.89630 -0.00000 -0.00017 0.00015 -0.00002 1.89628 A35 1.89028 -0.00003 -0.00004 -0.00002 -0.00007 1.89021 A36 1.98319 -0.00012 0.00020 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A55 2.14364 0.00009 -0.00000 0.00024 0.00024 2.14389 A56 2.21077 0.00014 -0.00030 0.00053 0.00023 2.21100 A57 1.92351 -0.00006 0.00000 -0.00019 -0.00019 1.92332 A58 2.10987 0.00006 -0.00020 0.00037 0.00017 2.11003 A59 2.24979 0.00000 0.00020 -0.00018 0.00002 2.24981 A60 2.06848 -0.00000 -0.00008 0.00003 -0.00005 2.06843 A61 2.08340 -0.00000 -0.00008 0.00009 0.00000 2.08341 A62 2.13130 0.00000 0.00017 -0.00012 0.00005 2.13135 A63 2.12260 -0.00012 0.00009 -0.00024 -0.00016 2.12245 A64 2.08603 0.00009 0.00000 0.00013 0.00013 2.08616 A65 2.07455 0.00003 -0.00009 0.00012 0.00003 2.07458 A66 2.00056 -0.00038 0.00073 -0.00164 -0.00091 1.99965 A67 2.12525 0.00017 -0.00036 0.00076 0.00040 2.12565 A68 2.15736 0.00022 -0.00037 0.00088 0.00052 2.15788 A69 2.10869 -0.00002 0.00004 -0.00006 -0.00002 2.10867 A70 2.10024 0.00001 0.00006 -0.00006 0.00000 2.10024 A71 2.07423 0.00001 -0.00010 0.00012 0.00002 2.07425 A72 2.10836 -0.00002 0.00012 -0.00015 -0.00002 2.10834 A73 2.07449 0.00002 0.00015 -0.00010 0.00005 2.07453 A74 2.10034 -0.00000 -0.00027 0.00025 -0.00002 2.10032 A75 2.09048 -0.00001 -0.00003 0.00005 0.00001 2.09049 A76 2.09942 -0.00002 -0.00008 0.00004 -0.00004 2.09937 A77 2.09328 0.00003 0.00012 -0.00009 0.00003 2.09331 A78 2.09081 -0.00004 -0.00008 0.00007 -0.00002 2.09079 A79 2.09977 0.00000 -0.00005 0.00002 -0.00002 2.09975 A80 2.09260 0.00003 0.00013 -0.00009 0.00004 2.09264 A81 2.09347 0.00006 0.00005 -0.00003 0.00002 2.09349 A82 2.09408 -0.00003 0.00003 -0.00005 -0.00002 2.09406 A83 2.09564 -0.00002 -0.00008 0.00007 -0.00000 2.09564 A84 3.14062 0.00004 0.00007 0.00144 0.00151 3.14213 A85 3.14102 0.00001 -0.00001 0.00027 0.00026 3.14127 D1 0.00633 0.00000 -0.00004 0.00029 0.00024 0.00657 D2 3.12256 -0.00003 0.00022 -0.00098 -0.00076 3.12180 D3 -0.00456 0.00000 -0.00019 0.00025 0.00007 -0.00450 D4 3.13048 0.00001 -0.00020 0.00043 0.00023 3.13071 D5 -2.80762 0.00001 -0.00036 -0.00177 -0.00213 -2.80974 D6 -0.72615 -0.00006 -0.00093 -0.00118 -0.00211 -0.72827 D7 1.39487 -0.00006 -0.00082 -0.00157 -0.00240 1.39247 D8 3.10882 0.00007 0.00041 0.00150 0.00191 3.11074 D9 -0.00034 0.00007 0.00065 0.00056 0.00121 0.00087 D10 -0.98673 0.00000 0.00213 -0.00037 0.00176 -0.98497 D11 1.10188 0.00003 0.00221 -0.00017 0.00204 1.10392 D12 -3.12163 0.00002 0.00210 -0.00009 0.00201 -3.11963 D13 2.11469 0.00001 0.00185 0.00079 0.00264 2.11734 D14 -2.07988 0.00004 0.00193 0.00099 0.00292 -2.07696 D15 -0.02021 0.00003 0.00182 0.00107 0.00289 -0.01732 D16 -0.00441 -0.00006 -0.00060 -0.00037 -0.00097 -0.00539 D17 -3.14015 -0.00002 -0.00018 -0.00017 -0.00035 -3.14050 D18 -3.10929 -0.00007 -0.00034 -0.00144 -0.00178 -3.11108 D19 0.03816 -0.00003 0.00008 -0.00125 -0.00117 0.03700 D20 -0.00619 -0.00001 0.00026 -0.00074 -0.00048 -0.00667 D21 -3.12107 0.00002 -0.00002 0.00059 0.00057 -3.12049 D22 0.00259 0.00001 -0.00042 0.00097 0.00055 0.00314 D23 -3.13339 -0.00000 -0.00008 0.00013 0.00006 -3.13333 D24 0.00502 -0.00006 -0.00051 -0.00059 -0.00109 0.00393 D25 -3.14094 -0.00001 -0.00013 0.00007 -0.00006 -3.14100 D26 0.00695 0.00002 0.00027 0.00002 0.00029 0.00723 D27 -3.14078 -0.00002 -0.00017 -0.00019 -0.00036 -3.14114 D28 -0.00759 0.00002 0.00016 0.00037 0.00054 -0.00705 D29 3.13847 -0.00003 -0.00022 -0.00030 -0.00052 3.13795 D30 -0.91404 0.00002 0.00413 0.00016 0.00429 -0.90975 D31 1.25338 0.00005 0.00404 0.00085 0.00489 1.25827 D32 -2.98088 -0.00001 0.00397 0.00033 0.00430 -2.97658 D33 -2.98337 0.00001 0.00482 -0.00069 0.00413 -2.97924 D34 -0.81595 0.00004 0.00473 -0.00000 0.00472 -0.81123 D35 1.23297 -0.00001 0.00466 -0.00052 0.00414 1.23711 D36 1.17891 0.00003 0.00432 0.00023 0.00455 1.18347 D37 -2.93685 0.00007 0.00423 0.00092 0.00515 -2.93171 D38 -0.88793 0.00001 0.00416 0.00041 0.00456 -0.88337 D39 1.16887 0.00001 0.00060 -0.00012 0.00048 1.16935 D40 -0.91647 -0.00001 0.00061 -0.00039 0.00022 -0.91624 D41 -3.01834 -0.00001 0.00051 -0.00026 0.00025 -3.01809 D42 -3.06422 0.00004 -0.00015 0.00098 0.00083 -3.06340 D43 1.13363 0.00002 -0.00014 0.00071 0.00057 1.13420 D44 -0.96825 0.00002 -0.00024 0.00084 0.00060 -0.96765 D45 -0.95347 0.00003 0.00055 0.00003 0.00058 -0.95288 D46 -3.03880 0.00001 0.00057 -0.00024 0.00032 -3.03847 D47 1.14251 0.00001 0.00046 -0.00011 0.00035 1.14286 D48 -3.09178 0.00000 -0.00248 0.00061 -0.00187 -3.09364 D49 0.05547 -0.00001 -0.00233 0.00003 -0.00230 0.05317 D50 1.13358 -0.00008 -0.00238 0.00005 -0.00233 1.13125 D51 -2.00236 -0.00009 -0.00223 -0.00053 -0.00276 -2.00512 D52 -0.98460 0.00001 -0.00268 0.00072 -0.00196 -0.98656 D53 2.16265 -0.00000 -0.00253 0.00013 -0.00239 2.16025 D54 1.12395 0.00001 -0.00091 0.00118 0.00027 1.12422 D55 -0.97891 -0.00000 -0.00104 0.00129 0.00025 -0.97866 D56 -3.06826 -0.00000 -0.00093 0.00114 0.00022 -3.06805 D57 -1.07415 -0.00001 -0.00065 0.00040 -0.00025 -1.07440 D58 3.10617 -0.00002 -0.00077 0.00051 -0.00026 3.10591 D59 1.01682 -0.00002 -0.00066 0.00037 -0.00030 1.01653 D60 -3.11994 0.00002 -0.00066 0.00094 0.00028 -3.11966 D61 1.06038 0.00001 -0.00079 0.00105 0.00027 1.06065 D62 -1.02897 0.00001 -0.00068 0.00091 0.00023 -1.02873 D63 1.94681 -0.00005 -0.00068 -0.00022 -0.00089 1.94591 D64 -1.22332 -0.00009 -0.00037 -0.00165 -0.00203 -1.22534 D65 -2.15525 0.00005 -0.00063 0.00044 -0.00020 -2.15544 D66 0.95782 0.00002 -0.00033 -0.00100 -0.00133 0.95649 D67 -0.09193 0.00002 -0.00065 0.00013 -0.00052 -0.09245 D68 3.02113 -0.00002 -0.00035 -0.00130 -0.00165 3.01949 D69 0.00031 -0.00001 -0.00040 0.00013 -0.00027 0.00004 D70 -3.14043 -0.00000 -0.00007 -0.00020 -0.00027 -3.14070 D71 3.13650 0.00000 -0.00054 0.00069 0.00015 3.13664 D72 -0.00424 0.00001 -0.00021 0.00036 0.00015 -0.00410 D73 3.14009 0.00000 0.00017 -0.00005 0.00012 3.14021 D74 0.00682 -0.00001 0.00020 -0.00009 0.00010 0.00693 D75 0.00381 -0.00001 0.00031 -0.00060 -0.00029 0.00352 D76 -3.12946 -0.00002 0.00034 -0.00064 -0.00030 -3.12976 D77 -3.13918 0.00001 0.00031 -0.00026 0.00006 -3.13912 D78 0.00263 0.00001 0.00024 -0.00022 0.00002 0.00264 D79 0.00157 0.00000 -0.00001 0.00006 0.00005 0.00163 D80 -3.13980 -0.00000 -0.00009 0.00010 0.00001 -3.13979 D81 -0.00082 0.00001 -0.00018 0.00040 0.00022 -0.00060 D82 -3.14103 0.00000 -0.00003 0.00006 0.00004 -3.14100 D83 3.13228 0.00001 -0.00021 0.00044 0.00024 3.13252 D84 -0.00793 0.00001 -0.00005 0.00011 0.00005 -0.00787 D85 0.00222 -0.00001 0.00037 -0.00073 -0.00035 0.00186 D86 -3.13216 -0.00002 0.00039 -0.00092 -0.00053 -3.13269 D87 3.13769 0.00001 0.00001 0.00018 0.00018 3.13787 D88 0.00331 -0.00000 0.00002 -0.00001 0.00000 0.00332 D89 -3.02226 -0.00001 -0.00050 -0.00020 -0.00069 -3.02296 D90 0.11985 0.00000 -0.00061 0.00011 -0.00050 0.11935 D91 0.12569 -0.00002 -0.00011 -0.00114 -0.00125 0.12444 D92 -3.01538 -0.00001 -0.00022 -0.00083 -0.00106 -3.01644 D93 3.14148 0.00001 -0.00009 0.00029 0.00020 -3.14151 D94 0.00174 -0.00001 0.00015 -0.00028 -0.00013 0.00160 D95 -0.00033 0.00001 -0.00002 0.00025 0.00024 -0.00009 D96 -3.14007 -0.00000 0.00023 -0.00032 -0.00009 -3.14016 D97 3.14136 -0.00001 0.00019 -0.00052 -0.00033 3.14103 D98 -0.00209 0.00000 -0.00006 0.00006 0.00000 -0.00209 D99 -0.00159 -0.00001 0.00004 -0.00019 -0.00015 -0.00174 D100 3.13814 0.00001 -0.00021 0.00039 0.00018 3.13832 D101 -3.13534 0.00000 -0.00011 0.00017 0.00007 -3.13528 D102 0.01421 -0.00000 -0.00014 0.00014 0.00000 0.01421 D103 0.00573 -0.00000 0.00000 -0.00013 -0.00013 0.00560 D104 -3.12790 -0.00001 -0.00003 -0.00016 -0.00019 -3.12809 D105 3.13652 -0.00000 0.00012 -0.00019 -0.00008 3.13645 D106 -0.00337 0.00000 0.00013 -0.00016 -0.00003 -0.00340 D107 -0.00456 0.00000 0.00001 0.00011 0.00011 -0.00445 D108 3.13873 0.00001 0.00002 0.00014 0.00016 3.13889 D109 -0.00309 0.00000 -0.00002 0.00009 0.00006 -0.00303 D110 -3.14070 -0.00000 -0.00000 -0.00002 -0.00002 -3.14072 D111 3.13066 0.00000 0.00001 0.00012 0.00013 3.13079 D112 -0.00695 0.00000 0.00003 0.00001 0.00004 -0.00691 D113 0.00077 -0.00000 -0.00000 -0.00003 -0.00004 0.00074 D114 -3.13966 0.00000 -0.00004 0.00005 0.00002 -3.13964 D115 3.14064 -0.00000 -0.00001 -0.00007 -0.00008 3.14056 D116 0.00021 -0.00000 -0.00005 0.00002 -0.00003 0.00018 D117 -0.00079 0.00000 0.00003 -0.00001 0.00002 -0.00077 D118 -3.14072 -0.00000 0.00008 -0.00018 -0.00009 -3.14081 D119 3.13683 0.00000 0.00000 0.00009 0.00010 3.13693 D120 -0.00310 -0.00000 0.00006 -0.00007 -0.00001 -0.00311 D121 0.00194 -0.00000 -0.00001 -0.00002 -0.00003 0.00191 D122 -3.14131 0.00000 -0.00007 0.00015 0.00008 -3.14123 D123 -3.14081 -0.00000 0.00002 -0.00010 -0.00008 -3.14089 D124 -0.00088 0.00000 -0.00004 0.00006 0.00003 -0.00085 Item Value Threshold Converged? Maximum Force 0.000392 0.000002 NO RMS Force 0.000067 0.000001 NO Maximum Displacement 0.025399 0.000006 NO RMS Displacement 0.005796 0.000004 NO Predicted change in Energy=-2.538691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747041 -1.745293 2.565630 2 9 0 -3.541875 -1.090090 1.745114 3 9 0 -7.012751 -1.091960 -1.390266 4 8 0 -0.864688 0.255343 -1.279988 5 7 0 -2.111171 2.041557 0.694968 6 7 0 1.540822 -1.029114 0.242707 7 7 0 -1.817153 2.734015 -0.430179 8 7 0 -3.469436 3.755077 0.704220 9 7 0 8.627229 0.997141 -1.645539 10 6 0 -1.553230 -0.223282 -0.148176 11 6 0 -0.891496 -1.575136 0.259461 12 6 0 -1.414673 0.803852 0.998690 13 6 0 -3.033290 -0.458791 -0.478705 14 6 0 -0.807804 -2.535628 -0.930663 15 6 0 0.474241 -1.401044 0.874816 16 6 0 -3.957571 -0.878651 0.473286 17 6 0 -3.520289 -0.264340 -1.770050 18 6 0 2.646451 -0.985750 1.067891 19 6 0 -5.294555 -1.099046 0.202616 20 6 0 -4.855371 -0.472423 -2.094573 21 6 0 -3.099093 2.664637 1.352056 22 6 0 2.402825 -1.340845 2.363365 23 6 0 -5.719347 -0.886141 -1.097157 24 6 0 3.942109 -0.569153 0.500728 25 6 0 -2.659260 3.748888 -0.380118 26 6 0 5.124792 -0.638064 1.245396 27 6 0 3.998061 -0.091661 -0.812504 28 6 0 6.330565 -0.235830 0.699379 29 6 0 5.199436 0.312214 -1.369297 30 6 0 6.372989 0.242797 -0.613850 31 6 0 7.620565 0.659983 -1.184497 32 1 0 -1.537530 -2.014251 1.023526 33 1 0 -0.356870 1.029954 1.140076 34 1 0 -1.826936 0.416464 1.928626 35 1 0 -0.149811 -2.128444 -1.697809 36 1 0 -1.795536 -2.700444 -1.365259 37 1 0 -0.410809 -3.499797 -0.605897 38 1 0 -1.051593 1.210245 -1.358668 39 1 0 -2.821256 0.051501 -2.533889 40 1 0 -5.975074 -1.424127 0.978924 41 1 0 -5.225574 -0.319506 -3.100849 42 1 0 -3.505411 2.298025 2.283819 43 1 0 3.088785 -1.381017 3.195630 44 1 0 -2.683938 4.506711 -1.150146 45 1 0 5.110894 -1.016041 2.261050 46 1 0 3.083370 -0.040744 -1.389483 47 1 0 7.241488 -0.293663 1.283650 48 1 0 5.233324 0.682696 -2.387281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415579 0.000000 3 F 8.734434 4.677349 0.000000 4 O 4.624823 4.257788 6.294923 0.000000 5 N 5.099900 3.599574 6.180018 2.940192 0.000000 6 N 2.557141 5.300448 8.708281 3.123285 4.792766 7 N 5.967760 4.725499 6.523350 2.788042 1.353477 8 N 7.176183 4.956244 6.358909 4.792696 2.186578 9 N 9.346242 12.803911 15.780953 9.527874 11.040018 10 C 3.869432 2.879342 5.666018 1.408605 2.480259 11 C 2.834109 3.076839 6.358051 2.391919 3.841581 12 C 3.691401 2.944342 6.374927 2.407429 1.452333 13 C 5.021350 2.366974 4.131339 2.419684 2.911966 14 C 3.907203 4.089560 6.387236 2.813322 5.029121 15 C 1.746934 4.121080 7.828230 3.029774 4.309084 16 C 5.221335 1.354642 3.585032 3.731733 3.462073 17 C 6.261105 3.610914 3.609222 2.749990 3.657743 18 C 2.535328 6.226146 9.967648 4.402380 5.651427 19 C 6.519383 2.334795 2.342972 4.863764 4.498859 20 C 7.397615 4.104873 2.352480 4.137480 4.651050 21 C 5.976034 3.801122 6.078575 4.210097 1.340143 22 C 1.716423 5.982020 10.139268 5.147668 5.882207 23 C 7.481198 3.586291 1.342076 4.990403 4.980167 24 C 3.981907 7.604597 11.129157 5.191921 6.595129 25 C 7.103967 5.358295 6.588406 4.029282 2.090739 26 C 4.704644 8.692822 12.428704 6.561220 7.735793 27 C 4.971460 8.024270 11.071242 4.897478 6.644231 28 C 6.077591 9.964356 13.533058 7.478691 8.743536 29 C 6.288148 9.384910 12.292667 6.065049 7.790815 30 C 6.761130 10.278415 13.474510 7.268278 8.770947 31 C 8.191101 11.672423 14.739254 8.495433 10.007389 32 H 2.769420 2.322103 6.054342 3.303021 4.109330 33 H 3.309504 3.873617 7.430067 2.591256 2.073411 34 H 3.421158 2.290065 6.339012 3.353666 2.060007 35 H 4.373563 4.943480 6.947577 2.523502 5.192419 36 H 4.777960 3.913739 5.459595 3.100068 5.179839 37 H 3.804929 4.597555 7.070965 3.842067 5.940546 38 H 5.231673 4.596358 6.390348 0.976198 2.455851 39 H 6.478140 4.486912 4.492661 2.332804 3.858763 40 H 6.914305 2.572758 2.607714 5.834324 5.198206 41 H 8.355476 5.187678 2.591676 4.760600 5.448151 42 H 5.874622 3.430868 6.106745 4.883306 2.129349 43 H 2.452215 6.793695 11.097523 6.191832 6.708716 44 H 8.041527 6.359463 7.081059 4.626084 3.132011 45 H 4.434839 8.668454 12.661779 7.061371 7.997484 46 H 4.899677 7.404099 10.150700 3.960659 5.971948 47 H 6.777060 10.822576 14.524821 8.519609 9.657744 48 H 7.110077 9.860202 12.414097 6.212447 8.080122 6 7 8 9 10 6 N 0.000000 7 N 5.088212 0.000000 8 N 6.942922 2.249327 0.000000 9 N 7.608439 10.657342 12.627624 0.000000 10 C 3.221073 2.982412 4.497307 10.362107 0.000000 11 C 2.492909 4.461079 5.937572 10.042498 1.559349 12 C 3.558963 2.434992 3.608116 10.386005 1.545802 13 C 4.665640 3.416921 4.398434 11.808850 1.534696 14 C 3.026950 5.388729 7.023539 10.100067 2.552428 15 C 1.294406 4.904305 6.493635 8.864236 2.558178 16 C 5.505281 4.295229 4.665088 12.899038 2.568380 17 C 5.500083 3.699468 4.720203 12.213477 2.549800 18 C 1.380299 6.000385 7.746727 6.860340 4.438186 19 C 6.835852 5.213934 5.210103 14.199498 3.858436 20 C 6.832574 4.720405 5.256027 13.569884 3.841181 21 C 6.033511 2.196485 1.321327 12.217722 3.602841 22 C 2.310285 6.497429 7.950135 7.764065 4.817381 23 C 7.384154 5.364467 5.463330 14.480045 4.323942 24 C 2.458520 6.704222 8.583203 5.386101 5.544317 25 C 6.392018 1.319704 1.353593 11.685813 4.129798 26 C 3.742078 7.897408 9.667126 4.826848 6.834476 27 C 2.833781 6.476676 8.535887 4.827901 5.592449 28 C 4.876422 8.745352 10.581464 3.506212 7.929232 29 C 4.217011 7.481951 9.555215 3.506451 6.883051 30 C 5.069644 8.562612 10.533126 2.591335 7.953554 31 C 6.469408 9.692323 11.667691 1.157414 9.274300 32 H 3.325120 4.973678 6.092567 10.932278 2.140258 33 H 2.940453 2.738968 4.159848 9.406102 2.159043 34 H 4.034080 3.306826 3.917055 11.063516 2.190273 35 H 2.798637 5.294376 7.169761 9.317105 2.828531 36 H 4.063273 5.514361 6.982724 11.062763 2.770620 37 H 3.260869 6.392893 7.981529 10.148372 3.500026 38 H 3.781500 1.941661 4.071566 9.685417 1.942145 39 H 5.282512 3.553829 4.962052 11.521771 2.715699 40 H 7.562191 6.046819 5.760021 15.032551 4.718590 41 H 7.580701 5.298472 5.845067 13.991127 4.713136 42 H 6.379690 3.225846 2.149285 12.819247 4.010311 43 H 3.352578 7.358546 8.694645 7.730907 5.836925 44 H 7.101689 2.100505 2.149566 11.853480 4.965408 45 H 4.101134 8.324870 9.940290 5.628406 7.130455 46 H 2.453645 5.712676 7.856915 5.645985 4.803355 47 H 5.841407 9.703762 11.465249 3.488066 8.910787 48 H 4.845793 7.599170 9.733188 3.488215 7.203590 11 12 13 14 15 11 C 0.000000 12 C 2.545536 0.000000 13 C 2.525548 2.529206 0.000000 14 C 1.531647 3.904204 3.077386 0.000000 15 C 1.508048 2.906012 3.875904 2.488106 0.000000 16 C 3.151448 3.094058 1.391713 3.825921 4.480522 17 C 3.570385 3.638760 1.393754 3.636054 4.923787 18 C 3.676684 4.438490 5.910085 4.281146 2.219964 19 C 4.429088 4.394114 2.446926 4.845516 5.815675 20 C 4.740228 4.799537 2.435405 4.689809 6.171254 21 C 4.903358 2.534692 3.621024 6.124015 5.433806 22 C 3.915847 4.586431 6.197316 4.752501 2.436973 23 C 5.061943 5.077290 2.789268 5.183800 6.520302 24 C 4.943071 5.552316 7.044690 5.336438 3.585818 25 C 5.646175 3.481860 4.225421 6.574658 6.157556 26 C 6.168136 6.701088 8.340201 6.597854 4.727271 27 C 5.220879 5.777547 7.048837 5.392891 4.120538 28 C 7.358358 7.820437 9.440305 7.674791 5.973694 29 C 6.581368 7.042408 8.316573 6.662547 5.504431 30 C 7.539251 7.972624 9.433375 7.706088 6.301870 31 C 8.918294 9.296372 10.735661 9.017415 7.717418 32 H 1.092692 2.820889 2.629344 2.150159 2.108403 33 H 2.801393 1.090898 3.464106 4.147851 2.582801 34 H 2.761816 1.088490 2.831360 4.234265 3.115970 35 H 2.164983 4.179633 3.548014 1.089617 2.745350 36 H 2.173320 4.244219 2.709801 1.091629 3.443583 37 H 2.164307 4.701471 4.017624 1.092108 2.716723 38 H 3.225263 2.419529 2.736263 3.778119 3.759714 39 H 3.764668 3.876031 2.128177 3.649323 4.958776 40 H 5.136457 5.075583 3.422083 5.619843 6.450197 41 H 5.626057 5.708863 3.420695 5.397925 7.033031 42 H 5.092342 2.873203 3.931217 6.401107 5.613024 43 H 4.949890 5.466381 7.199377 5.791616 3.496057 44 H 6.495283 4.465389 5.022856 7.291267 6.998295 45 H 6.351979 6.891196 8.610721 6.893995 4.854732 46 H 4.568691 5.162276 6.198209 4.645018 3.712817 47 H 8.296780 8.730112 10.426131 8.644112 6.869429 48 H 7.043897 7.461591 8.560524 6.998184 6.134502 16 17 18 19 20 16 C 0.000000 17 C 2.366675 0.000000 18 C 6.631601 6.826641 0.000000 19 C 1.381798 2.781396 7.988812 0.000000 20 C 2.750449 1.389625 8.157329 2.421283 0.000000 21 C 3.750215 4.301612 6.813028 4.506282 4.980453 22 C 6.651365 7.302552 1.365174 7.998560 8.562055 23 C 2.360128 2.382284 8.641987 1.383902 1.382915 24 C 7.905788 7.806198 1.474434 9.256653 9.172819 25 C 4.881396 4.333507 7.257004 5.548587 5.057838 26 C 9.118297 9.163515 2.508898 10.481540 10.525516 27 C 8.097202 7.581049 2.482364 9.402022 8.953879 28 C 10.310677 10.155698 3.777681 11.667705 11.532013 29 C 9.416159 8.747950 3.760629 10.704505 10.111421 30 C 10.447965 9.973511 4.269035 11.772797 11.348134 31 C 11.796986 11.194458 5.702938 13.107960 12.560238 32 H 2.729276 3.846763 4.308768 3.953066 4.807062 33 H 4.129458 4.489014 3.617763 5.458223 5.740784 34 H 2.887030 4.124456 4.766367 4.159359 5.113479 35 H 4.557924 3.852301 4.095598 5.580293 5.004211 36 H 3.372472 3.012180 5.347115 4.155218 3.854681 37 H 4.540326 4.635978 4.297539 5.501661 5.579900 38 H 4.020479 2.904840 4.938230 5.076727 4.223939 39 H 3.346565 1.082522 6.629067 3.863861 2.145954 40 H 2.150240 3.863668 8.633121 1.082330 3.406737 41 H 3.833395 2.163809 8.932584 3.394896 1.083063 42 H 3.684257 4.795809 7.078634 4.367211 5.354259 43 H 7.570644 8.341750 2.208884 8.906067 9.587565 44 H 5.767131 4.883308 7.968680 6.330071 5.513514 45 H 9.244027 9.555739 2.738253 10.607423 10.890061 46 H 7.331223 6.618394 2.668823 8.593277 7.981673 47 H 11.243567 11.186678 4.651870 12.608316 12.560985 48 H 9.751574 8.826302 4.627509 10.987193 10.158827 21 22 23 24 25 21 C 0.000000 22 C 6.880242 0.000000 23 C 5.047020 8.840342 0.000000 24 C 7.794913 2.536597 9.797829 0.000000 25 C 2.090330 7.684842 5.600159 7.937218 0.000000 26 C 8.862928 3.025370 11.097047 1.399292 9.081801 27 C 7.915308 3.767146 9.753986 1.398465 7.697837 28 C 9.887221 4.406478 12.200443 2.419770 9.892434 29 C 9.044625 4.948375 10.987718 2.419643 8.634137 30 C 9.972483 5.209025 12.154533 2.794767 9.691688 31 C 11.196598 6.619324 13.429497 4.228687 10.763976 32 H 4.943522 4.216046 4.822605 5.691052 6.036743 33 H 3.199517 3.838365 6.118234 4.631104 3.873576 34 H 2.646715 4.600870 5.099315 6.024301 4.138613 35 H 6.401060 4.861007 5.737929 4.899873 6.525080 36 H 6.153629 5.777316 4.331265 6.398819 6.581064 37 H 7.004334 4.625379 5.937432 5.362946 7.592756 38 H 3.695340 5.682833 5.123588 5.617888 3.160200 39 H 4.691081 7.294707 3.367833 7.438898 4.282014 40 H 5.012833 8.491926 2.159847 9.965449 6.292989 41 H 5.766750 9.438922 2.140016 9.852923 5.526317 42 H 1.080592 6.939377 5.145039 8.177143 3.149212 43 H 7.619443 1.079268 9.811020 2.941052 8.493640 44 H 3.134742 8.509632 6.188649 8.508482 1.080670 45 H 9.043094 2.729397 11.339689 2.159746 9.489764 46 H 7.284090 4.029550 8.848049 2.142322 6.953986 47 H 10.755641 5.067054 13.191001 3.402170 10.822899 48 H 9.345582 5.888556 11.139420 3.402199 8.701904 26 27 28 29 30 26 C 0.000000 27 C 2.408948 0.000000 28 C 1.383407 2.783370 0.000000 29 C 2.783024 1.384354 2.420584 0.000000 30 C 2.406389 2.406576 1.398376 1.397406 0.000000 31 C 3.717282 3.718317 2.452666 2.452949 1.433921 32 H 6.806589 6.140857 8.073089 7.518295 8.387584 33 H 5.730794 4.902654 6.820426 6.138782 6.999062 34 H 7.064372 6.457753 8.275346 7.762543 8.586798 35 H 6.221344 4.705007 7.164060 5.888903 7.024576 36 H 7.678533 6.377857 8.739026 7.616152 8.715049 37 H 6.500745 5.576398 7.602852 6.825618 7.747709 38 H 6.953066 5.243306 7.798907 6.315215 7.524302 39 H 8.825994 7.034682 9.710428 8.108992 9.394534 40 H 11.130855 10.219986 12.366040 11.549836 12.561458 41 H 11.230378 9.505992 12.165241 10.586698 11.875521 42 H 9.174930 8.461673 10.279946 9.646920 10.497772 43 H 2.915599 4.307477 4.248748 5.306641 5.285348 44 H 9.653165 8.118383 10.352473 8.932492 10.024794 45 H 1.083796 3.397000 2.129587 3.866720 3.382692 46 H 3.386264 1.082662 3.865964 2.145396 3.391695 47 H 2.144872 3.867102 1.083742 3.402233 2.154666 48 H 3.866850 2.146026 3.402220 1.083834 2.153463 31 32 33 34 35 31 C 0.000000 32 H 9.792732 0.000000 33 H 8.317451 3.267220 0.000000 34 H 9.950181 2.609854 1.777434 0.000000 35 H 8.271491 3.056872 4.251110 4.737122 0.000000 36 H 9.999406 2.498743 4.718297 4.534950 1.773749 37 H 9.063196 2.476159 4.854891 4.875071 1.772287 38 H 8.691344 4.038361 2.599781 3.469516 3.474920 39 H 10.546219 4.309348 4.530847 4.586492 3.547930 40 H 13.923553 4.476833 6.132919 4.636460 6.449392 41 H 13.025172 5.786562 6.596269 6.114574 5.568137 42 H 11.768591 4.904755 3.581824 2.546314 6.834254 43 H 6.624819 5.149933 4.680878 5.385215 5.915479 44 H 10.999149 6.968648 4.769507 5.190704 7.123694 45 H 4.580316 6.835893 5.944672 7.091972 6.677202 46 H 4.595561 5.574051 4.402307 5.943903 3.860959 47 H 2.672992 8.949818 7.714118 9.119023 8.178435 48 H 2.673224 8.046838 6.619147 8.279203 6.111957 36 37 38 39 40 36 H 0.000000 37 H 1.770046 0.000000 38 H 3.980827 4.812667 0.000000 39 H 3.160854 4.705223 2.419822 0.000000 40 H 4.959104 6.146633 6.053505 4.946099 0.000000 41 H 4.521758 6.286573 4.774668 2.497966 4.292609 42 H 6.420602 7.179259 4.524621 5.359593 4.653644 43 H 6.811695 5.584621 6.678248 8.355123 9.331087 44 H 7.264889 8.340713 3.684389 4.667172 7.109104 45 H 7.980358 6.699078 7.485650 9.330064 11.167322 46 H 5.556825 4.978789 4.320167 6.015212 9.464592 47 H 9.719934 8.509250 8.832823 10.768080 13.268320 48 H 7.867341 7.247263 6.390347 8.080604 11.891099 41 42 43 44 45 41 H 0.000000 42 H 6.229372 0.000000 43 H 10.483369 7.605930 0.000000 44 H 5.792886 4.164760 9.320700 0.000000 45 H 11.665235 9.231699 2.257338 10.143789 0.000000 46 H 8.487934 7.897785 4.776988 7.348365 4.288176 47 H 13.215601 11.100135 4.699250 11.290749 2.452869 48 H 10.531008 10.039619 6.326679 8.879000 4.950524 46 47 48 46 H 0.000000 47 H 4.949702 0.000000 48 H 2.478159 4.296712 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2749081 0.0627763 0.0596183 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8680429271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000296 -0.000302 0.000721 Rot= 1.000000 0.000044 -0.000013 0.000012 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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 4.00D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2168 1042. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1490 406. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77502965 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006388 -0.000004004 0.000017721 2 9 -0.000028140 0.000000588 0.000035301 3 9 0.000068970 0.000013173 0.000015844 4 8 0.000037200 -0.000005586 0.000052028 5 7 -0.000061007 -0.000075173 -0.000120528 6 7 -0.000071005 0.000005285 0.000022949 7 7 0.000015734 0.000024373 -0.000006014 8 7 0.000061254 -0.000055751 0.000041589 9 7 0.000040398 0.000005740 0.000026465 10 6 0.000005205 0.000096409 -0.000069680 11 6 0.000023297 -0.000102218 0.000044995 12 6 0.000052075 0.000061185 0.000062578 13 6 -0.000021611 -0.000025956 -0.000005108 14 6 0.000002034 -0.000038107 -0.000048598 15 6 -0.000013518 -0.000005378 -0.000027184 16 6 -0.000079081 -0.000012015 -0.000026621 17 6 -0.000054073 0.000010985 -0.000044051 18 6 0.000013846 -0.000034945 0.000043818 19 6 0.000088619 0.000003590 0.000071074 20 6 0.000039575 0.000009891 0.000010502 21 6 -0.000030114 0.000067850 0.000132212 22 6 0.000023992 0.000015680 -0.000021418 23 6 -0.000104424 -0.000007123 -0.000060916 24 6 0.000036635 -0.000014080 0.000051222 25 6 -0.000005815 0.000006238 -0.000041541 26 6 0.000041442 0.000000318 0.000032510 27 6 0.000040010 0.000057027 -0.000153992 28 6 -0.000020854 -0.000035151 0.000079263 29 6 -0.000049150 -0.000002568 -0.000018568 30 6 0.000028023 0.000013529 -0.000009404 31 6 -0.000108358 -0.000010979 -0.000047110 32 1 0.000047024 0.000027271 -0.000027855 33 1 -0.000006875 0.000013760 0.000022213 34 1 -0.000013829 -0.000001784 -0.000030635 35 1 -0.000002816 -0.000001378 0.000001456 36 1 0.000015265 0.000003141 0.000003329 37 1 -0.000016349 0.000012317 -0.000001864 38 1 -0.000020638 0.000011032 0.000001280 39 1 -0.000002372 0.000003069 0.000008998 40 1 -0.000014946 -0.000005753 0.000002755 41 1 -0.000014048 0.000002140 -0.000014014 42 1 -0.000006243 -0.000020495 -0.000008363 43 1 0.000024222 -0.000007976 0.000000471 44 1 0.000007114 -0.000009398 -0.000004282 45 1 0.000000131 0.000003734 0.000000524 46 1 0.000034345 0.000004652 0.000012503 47 1 0.000001525 -0.000006715 0.000015029 48 1 -0.000009059 0.000009558 -0.000020885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153992 RMS 0.000040820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130520 RMS 0.000026514 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= -2.62D-06 DEPred=-2.54D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 5.6073D-01 5.2400D-02 Trust test= 1.03D+00 RLast= 1.75D-02 DXMaxT set to 3.33D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00328 0.00406 0.00464 0.00668 0.00701 Eigenvalues --- 0.01000 0.01103 0.01258 0.01518 0.01584 Eigenvalues --- 0.01629 0.01685 0.01703 0.01804 0.01962 Eigenvalues --- 0.02017 0.02118 0.02124 0.02174 0.02180 Eigenvalues --- 0.02198 0.02211 0.02211 0.02218 0.02229 Eigenvalues --- 0.02237 0.02242 0.02265 0.02270 0.02303 Eigenvalues --- 0.02306 0.02317 0.02419 0.02514 0.02542 Eigenvalues --- 0.02582 0.02879 0.02988 0.03871 0.04796 Eigenvalues --- 0.04904 0.05208 0.05515 0.05591 0.05682 Eigenvalues --- 0.05834 0.06674 0.07477 0.09337 0.12808 Eigenvalues --- 0.14786 0.15927 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16007 0.16021 0.16053 0.16144 0.16908 Eigenvalues --- 0.17487 0.18835 0.19344 0.21944 0.22349 Eigenvalues --- 0.22604 0.23013 0.23287 0.23628 0.24001 Eigenvalues --- 0.24200 0.24341 0.24707 0.24916 0.24988 Eigenvalues --- 0.25000 0.25000 0.25085 0.25236 0.25680 Eigenvalues --- 0.26965 0.27420 0.28665 0.29417 0.29644 Eigenvalues --- 0.30462 0.31541 0.32724 0.33558 0.34555 Eigenvalues --- 0.34637 0.34709 0.34759 0.34947 0.35181 Eigenvalues --- 0.35274 0.35455 0.35515 0.35522 0.35624 Eigenvalues --- 0.35660 0.35701 0.35747 0.35905 0.36077 Eigenvalues --- 0.36143 0.39575 0.40398 0.42143 0.42726 Eigenvalues --- 0.43238 0.43376 0.44715 0.45981 0.46488 Eigenvalues --- 0.46829 0.47089 0.47484 0.47921 0.48045 Eigenvalues --- 0.48140 0.48529 0.48820 0.49944 0.52114 Eigenvalues --- 0.52713 0.53062 0.55062 0.56228 0.60653 Eigenvalues --- 0.62883 0.66023 1.29790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.88576042D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55881 -0.18152 -0.11638 -0.11596 -0.03662 RFO-DIIS coefs: -0.03460 -0.07374 Iteration 1 RMS(Cart)= 0.00273062 RMS(Int)= 0.00000487 Iteration 2 RMS(Cart)= 0.00000668 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 3.30123 0.00003 -0.00071 0.00053 -0.00018 3.30105 R2 3.24357 0.00002 -0.00019 0.00033 0.00014 3.24371 R3 2.55990 0.00002 -0.00031 0.00031 -0.00001 2.55990 R4 2.53616 -0.00007 0.00049 -0.00056 -0.00007 2.53609 R5 2.66188 -0.00003 0.00049 -0.00047 0.00002 2.66190 R6 1.84475 0.00001 0.00012 -0.00005 0.00008 1.84482 R7 2.55770 0.00002 0.00013 -0.00002 0.00011 2.55781 R8 2.74451 -0.00003 0.00047 -0.00043 0.00003 2.74454 R9 2.53250 0.00004 -0.00040 0.00036 -0.00004 2.53247 R10 2.44607 -0.00001 0.00031 -0.00031 -0.00000 2.44607 R11 2.60839 0.00006 -0.00011 0.00010 -0.00001 2.60838 R12 2.49388 -0.00002 -0.00002 -0.00001 -0.00004 2.49384 R13 2.49695 -0.00004 0.00039 -0.00042 -0.00002 2.49692 R14 2.55792 0.00004 -0.00009 0.00005 -0.00004 2.55788 R15 2.18720 0.00003 0.00000 -0.00003 -0.00002 2.18717 R16 2.94674 0.00013 -0.00044 0.00086 0.00042 2.94716 R17 2.92114 0.00003 -0.00013 0.00011 -0.00002 2.92112 R18 2.90015 0.00012 -0.00029 0.00062 0.00032 2.90048 R19 2.89439 0.00005 -0.00010 0.00027 0.00017 2.89456 R20 2.84980 0.00003 0.00005 0.00005 0.00010 2.84990 R21 2.06489 -0.00006 0.00004 -0.00010 -0.00007 2.06482 R22 2.06150 -0.00000 -0.00000 0.00002 0.00002 2.06152 R23 2.05695 -0.00002 0.00008 -0.00010 -0.00002 2.05693 R24 2.62996 0.00007 0.00013 0.00009 0.00022 2.63018 R25 2.63381 0.00005 -0.00023 0.00019 -0.00003 2.63378 R26 2.05908 -0.00001 -0.00001 -0.00004 -0.00005 2.05902 R27 2.06288 -0.00002 0.00006 -0.00008 -0.00002 2.06286 R28 2.06379 -0.00002 0.00003 -0.00006 -0.00002 2.06376 R29 2.61122 -0.00005 0.00008 -0.00018 -0.00010 2.61112 R30 2.62601 -0.00002 0.00019 -0.00014 0.00005 2.62606 R31 2.04567 -0.00001 0.00001 -0.00001 -0.00000 2.04567 R32 2.57981 -0.00003 0.00011 -0.00013 -0.00002 2.57979 R33 2.78628 0.00004 -0.00005 0.00018 0.00013 2.78641 R34 2.61520 0.00005 -0.00011 0.00021 0.00010 2.61530 R35 2.04531 0.00001 -0.00002 0.00005 0.00002 2.04533 R36 2.61333 0.00000 -0.00016 0.00008 -0.00008 2.61325 R37 2.04669 0.00002 -0.00006 0.00008 0.00003 2.04672 R38 2.04202 -0.00000 0.00001 0.00002 0.00004 2.04206 R39 2.03952 0.00002 -0.00003 0.00006 0.00003 2.03955 R40 2.64428 0.00002 0.00005 -0.00006 -0.00000 2.64428 R41 2.64272 0.00013 -0.00021 0.00040 0.00019 2.64291 R42 2.04217 -0.00000 0.00003 -0.00001 0.00002 2.04219 R43 2.61426 -0.00006 0.00003 -0.00017 -0.00014 2.61412 R44 2.04808 0.00000 -0.00001 0.00006 0.00006 2.04813 R45 2.61605 -0.00007 0.00015 -0.00022 -0.00008 2.61597 R46 2.04594 -0.00004 0.00004 -0.00011 -0.00007 2.04586 R47 2.64255 0.00008 -0.00007 0.00021 0.00014 2.64269 R48 2.04798 0.00001 -0.00002 0.00007 0.00004 2.04802 R49 2.64072 0.00002 -0.00006 0.00004 -0.00002 2.64070 R50 2.04815 0.00002 -0.00005 0.00011 0.00007 2.04822 R51 2.70972 -0.00005 0.00007 -0.00012 -0.00005 2.70967 A1 1.56095 0.00002 0.00019 -0.00005 0.00014 1.56109 A2 1.87921 -0.00002 -0.00047 0.00011 -0.00036 1.87885 A3 2.10096 0.00000 0.00034 -0.00017 0.00017 2.10113 A4 1.90696 0.00004 -0.00005 0.00020 0.00015 1.90711 A5 2.27473 -0.00004 -0.00023 0.00000 -0.00024 2.27449 A6 1.95747 0.00003 -0.00019 0.00035 0.00016 1.95763 A7 1.79598 -0.00001 0.00017 -0.00010 0.00007 1.79605 A8 1.79387 0.00005 0.00002 0.00039 0.00042 1.79429 A9 1.87254 -0.00001 -0.00016 0.00012 -0.00003 1.87251 A10 1.90344 -0.00002 -0.00001 -0.00047 -0.00048 1.90296 A11 1.92890 0.00001 0.00008 0.00004 0.00012 1.92902 A12 1.92204 0.00001 0.00028 -0.00008 0.00021 1.92224 A13 1.90977 0.00001 0.00006 0.00009 0.00015 1.90993 A14 1.92645 -0.00001 -0.00025 0.00028 0.00003 1.92648 A15 1.94305 -0.00000 -0.00000 0.00006 0.00006 1.94311 A16 1.97241 0.00001 0.00020 -0.00011 0.00008 1.97250 A17 1.85489 -0.00000 0.00021 -0.00019 0.00002 1.85491 A18 1.91768 -0.00000 0.00023 -0.00009 0.00014 1.91782 A19 1.90036 0.00000 -0.00044 0.00044 -0.00000 1.90036 A20 1.87183 -0.00001 -0.00023 -0.00009 -0.00032 1.87150 A21 1.94779 -0.00001 0.00013 -0.00025 -0.00012 1.94767 A22 1.89177 -0.00000 0.00008 -0.00002 0.00006 1.89183 A23 1.87583 -0.00000 -0.00025 0.00014 -0.00012 1.87571 A24 1.89736 0.00001 0.00029 -0.00018 0.00011 1.89748 A25 1.94274 0.00000 -0.00014 0.00007 -0.00007 1.94267 A26 1.90741 0.00000 -0.00011 0.00025 0.00014 1.90755 A27 2.14059 0.00005 -0.00052 0.00053 0.00001 2.14060 A28 2.11194 -0.00002 0.00035 -0.00033 0.00002 2.11195 A29 2.03065 -0.00003 0.00017 -0.00020 -0.00002 2.03062 A30 1.92380 0.00000 0.00030 -0.00040 -0.00010 1.92370 A31 1.93327 0.00000 -0.00007 0.00009 0.00001 1.93328 A32 1.92030 -0.00001 -0.00000 0.00003 0.00002 1.92032 A33 1.89920 -0.00000 -0.00012 0.00014 0.00001 1.89921 A34 1.89628 0.00000 -0.00008 0.00017 0.00009 1.89637 A35 1.89021 -0.00000 -0.00002 -0.00001 -0.00003 1.89018 A36 1.98297 -0.00003 0.00008 -0.00022 -0.00015 1.98282 A37 2.11019 0.00004 -0.00018 0.00036 0.00018 2.11036 A38 2.18970 -0.00001 0.00011 -0.00014 -0.00003 2.18967 A39 2.07775 0.00004 -0.00008 0.00023 0.00015 2.07789 A40 2.04421 -0.00005 0.00023 -0.00032 -0.00009 2.04412 A41 2.16123 0.00001 -0.00015 0.00009 -0.00006 2.16117 A42 2.13079 0.00002 -0.00004 0.00009 0.00005 2.13084 A43 2.05877 -0.00001 0.00042 -0.00049 -0.00007 2.05870 A44 2.09359 -0.00000 -0.00037 0.00040 0.00002 2.09362 A45 2.00005 -0.00001 0.00008 -0.00010 -0.00002 2.00003 A46 2.07464 0.00007 0.00003 0.00016 0.00019 2.07483 A47 2.20848 -0.00006 -0.00011 -0.00006 -0.00017 2.20831 A48 2.04478 0.00001 -0.00009 0.00014 0.00005 2.04483 A49 2.11270 0.00000 -0.00006 0.00011 0.00005 2.11276 A50 2.12570 -0.00001 0.00015 -0.00025 -0.00010 2.12560 A51 2.06757 0.00000 -0.00015 0.00013 -0.00002 2.06755 A52 2.12261 0.00001 -0.00016 0.00020 0.00004 2.12264 A53 2.09301 -0.00001 0.00031 -0.00032 -0.00001 2.09300 A54 1.92828 -0.00006 0.00002 -0.00036 -0.00034 1.92793 A55 2.14389 0.00002 0.00023 0.00003 0.00026 2.14415 A56 2.21100 0.00004 -0.00025 0.00033 0.00008 2.21108 A57 1.92332 -0.00000 -0.00016 0.00003 -0.00013 1.92319 A58 2.11003 0.00002 -0.00009 0.00027 0.00018 2.11021 A59 2.24981 -0.00001 0.00025 -0.00030 -0.00004 2.24976 A60 2.06843 0.00000 -0.00018 0.00012 -0.00005 2.06838 A61 2.08341 0.00000 -0.00009 0.00013 0.00004 2.08345 A62 2.13135 -0.00000 0.00027 -0.00026 0.00001 2.13136 A63 2.12245 -0.00008 0.00009 -0.00031 -0.00022 2.12223 A64 2.08616 0.00006 0.00004 0.00012 0.00016 2.08632 A65 2.07458 0.00002 -0.00013 0.00020 0.00006 2.07464 A66 1.99965 -0.00002 -0.00015 -0.00014 -0.00029 1.99936 A67 2.12565 -0.00001 0.00007 -0.00003 0.00005 2.12569 A68 2.15788 0.00002 0.00008 0.00016 0.00024 2.15812 A69 2.10867 -0.00002 0.00006 -0.00011 -0.00005 2.10862 A70 2.10024 0.00001 0.00005 -0.00003 0.00002 2.10026 A71 2.07425 0.00001 -0.00011 0.00014 0.00003 2.07428 A72 2.10834 -0.00001 0.00012 -0.00017 -0.00005 2.10829 A73 2.07453 0.00001 0.00017 -0.00015 0.00003 2.07456 A74 2.10032 -0.00000 -0.00030 0.00032 0.00002 2.10034 A75 2.09049 -0.00001 0.00003 -0.00001 0.00002 2.09051 A76 2.09937 -0.00001 -0.00010 0.00007 -0.00003 2.09934 A77 2.09331 0.00002 0.00007 -0.00005 0.00002 2.09333 A78 2.09079 -0.00003 -0.00003 0.00001 -0.00002 2.09077 A79 2.09975 0.00001 -0.00008 0.00006 -0.00002 2.09973 A80 2.09264 0.00002 0.00011 -0.00007 0.00004 2.09269 A81 2.09349 0.00005 -0.00005 0.00009 0.00004 2.09353 A82 2.09406 -0.00001 0.00009 -0.00004 0.00005 2.09410 A83 2.09564 -0.00004 -0.00003 -0.00005 -0.00009 2.09555 A84 3.14213 -0.00009 0.00066 -0.00631 -0.00565 3.13649 A85 3.14127 -0.00001 0.00010 -0.00074 -0.00064 3.14064 D1 0.00657 -0.00000 0.00006 -0.00016 -0.00010 0.00647 D2 3.12180 -0.00001 0.00012 -0.00040 -0.00028 3.12152 D3 -0.00450 -0.00000 0.00010 -0.00005 0.00005 -0.00445 D4 3.13071 0.00001 -0.00000 0.00042 0.00042 3.13113 D5 -2.80974 -0.00000 -0.00358 0.00070 -0.00288 -2.81262 D6 -0.72827 -0.00000 -0.00334 0.00043 -0.00292 -0.73118 D7 1.39247 -0.00002 -0.00361 0.00050 -0.00311 1.38936 D8 3.11074 0.00001 0.00128 0.00072 0.00200 3.11274 D9 0.00087 -0.00001 -0.00014 -0.00021 -0.00035 0.00051 D10 -0.98497 0.00000 0.00353 0.00020 0.00373 -0.98124 D11 1.10392 0.00001 0.00402 -0.00018 0.00383 1.10775 D12 -3.11963 0.00001 0.00379 0.00017 0.00397 -3.11566 D13 2.11734 0.00003 0.00530 0.00135 0.00665 2.12399 D14 -2.07696 0.00004 0.00579 0.00097 0.00676 -2.07020 D15 -0.01732 0.00004 0.00557 0.00133 0.00689 -0.01043 D16 -0.00539 0.00000 0.00026 -0.00012 0.00014 -0.00524 D17 -3.14050 0.00000 0.00025 -0.00023 0.00002 -3.14048 D18 -3.11108 -0.00002 -0.00137 -0.00116 -0.00253 -3.11361 D19 0.03700 -0.00002 -0.00138 -0.00128 -0.00266 0.03434 D20 -0.00667 0.00001 -0.00019 0.00032 0.00012 -0.00655 D21 -3.12049 0.00001 -0.00026 0.00056 0.00030 -3.12019 D22 0.00314 -0.00001 0.00027 -0.00036 -0.00009 0.00305 D23 -3.13333 -0.00001 0.00002 -0.00024 -0.00022 -3.13356 D24 0.00393 0.00002 -0.00002 0.00048 0.00046 0.00439 D25 -3.14100 0.00001 0.00015 0.00014 0.00030 -3.14070 D26 0.00723 0.00001 -0.00025 0.00038 0.00013 0.00736 D27 -3.14114 0.00001 -0.00024 0.00050 0.00026 -3.14088 D28 -0.00705 -0.00002 0.00017 -0.00055 -0.00038 -0.00743 D29 3.13795 -0.00000 -0.00001 -0.00021 -0.00021 3.13774 D30 -0.90975 -0.00002 -0.00001 -0.00004 -0.00004 -0.90979 D31 1.25827 -0.00002 0.00043 -0.00019 0.00025 1.25851 D32 -2.97658 -0.00002 0.00039 -0.00048 -0.00009 -2.97667 D33 -2.97924 0.00000 -0.00006 0.00050 0.00044 -2.97881 D34 -0.81123 0.00001 0.00038 0.00035 0.00073 -0.81050 D35 1.23711 0.00000 0.00034 0.00005 0.00040 1.23751 D36 1.18347 -0.00000 0.00003 0.00013 0.00016 1.18363 D37 -2.93171 -0.00000 0.00047 -0.00002 0.00046 -2.93125 D38 -0.88337 -0.00000 0.00043 -0.00031 0.00012 -0.88324 D39 1.16935 0.00001 -0.00035 0.00012 -0.00023 1.16912 D40 -0.91624 0.00001 -0.00072 0.00041 -0.00030 -0.91655 D41 -3.01809 0.00000 -0.00069 0.00017 -0.00051 -3.01860 D42 -3.06340 -0.00001 -0.00039 -0.00005 -0.00044 -3.06383 D43 1.13420 -0.00000 -0.00075 0.00024 -0.00051 1.13369 D44 -0.96765 -0.00002 -0.00072 0.00000 -0.00072 -0.96837 D45 -0.95288 0.00001 -0.00029 0.00020 -0.00009 -0.95297 D46 -3.03847 0.00001 -0.00065 0.00049 -0.00016 -3.03864 D47 1.14286 0.00000 -0.00062 0.00025 -0.00037 1.14249 D48 -3.09364 0.00002 -0.00153 0.00104 -0.00050 -3.09414 D49 0.05317 0.00001 -0.00150 0.00059 -0.00090 0.05227 D50 1.13125 0.00002 -0.00143 0.00081 -0.00062 1.13063 D51 -2.00512 0.00001 -0.00139 0.00036 -0.00103 -2.00615 D52 -0.98656 -0.00000 -0.00166 0.00066 -0.00100 -0.98756 D53 2.16025 -0.00001 -0.00162 0.00022 -0.00141 2.15885 D54 1.12422 0.00001 0.00031 0.00072 0.00104 1.12526 D55 -0.97866 0.00000 0.00032 0.00076 0.00108 -0.97758 D56 -3.06805 0.00001 0.00040 0.00070 0.00110 -3.06695 D57 -1.07440 -0.00000 -0.00010 0.00089 0.00079 -1.07361 D58 3.10591 -0.00001 -0.00009 0.00092 0.00083 3.10674 D59 1.01653 0.00000 -0.00002 0.00086 0.00084 1.01737 D60 -3.11966 0.00000 0.00030 0.00079 0.00110 -3.11856 D61 1.06065 0.00000 0.00031 0.00082 0.00114 1.06179 D62 -1.02873 0.00001 0.00039 0.00076 0.00115 -1.02758 D63 1.94591 -0.00000 -0.00086 -0.00010 -0.00096 1.94495 D64 -1.22534 -0.00000 -0.00078 -0.00038 -0.00116 -1.22650 D65 -2.15544 0.00000 -0.00055 -0.00017 -0.00072 -2.15616 D66 0.95649 -0.00000 -0.00047 -0.00044 -0.00092 0.95557 D67 -0.09245 0.00000 -0.00109 0.00026 -0.00083 -0.09328 D68 3.01949 -0.00000 -0.00101 -0.00002 -0.00103 3.01846 D69 0.00004 0.00000 -0.00057 0.00023 -0.00034 -0.00030 D70 -3.14070 -0.00000 -0.00029 -0.00006 -0.00035 -3.14105 D71 3.13664 0.00001 -0.00061 0.00066 0.00005 3.13669 D72 -0.00410 0.00000 -0.00033 0.00036 0.00004 -0.00406 D73 3.14021 0.00000 0.00026 -0.00002 0.00024 3.14045 D74 0.00693 0.00000 0.00034 -0.00011 0.00023 0.00716 D75 0.00352 -0.00001 0.00030 -0.00044 -0.00014 0.00338 D76 -3.12976 -0.00001 0.00038 -0.00053 -0.00015 -3.12991 D77 -3.13912 -0.00001 0.00039 -0.00036 0.00004 -3.13909 D78 0.00264 -0.00001 0.00027 -0.00027 -0.00001 0.00263 D79 0.00163 -0.00000 0.00012 -0.00007 0.00005 0.00168 D80 -3.13979 0.00000 -0.00001 0.00002 0.00000 -3.13979 D81 -0.00060 0.00000 -0.00007 0.00023 0.00016 -0.00044 D82 -3.14100 0.00000 -0.00006 0.00008 0.00002 -3.14097 D83 3.13252 0.00000 -0.00015 0.00032 0.00017 3.13269 D84 -0.00787 0.00000 -0.00014 0.00017 0.00003 -0.00784 D85 0.00186 0.00000 -0.00023 0.00024 0.00001 0.00187 D86 -3.13269 -0.00000 -0.00012 -0.00028 -0.00040 -3.13309 D87 3.13787 0.00000 0.00005 0.00011 0.00016 3.13803 D88 0.00332 -0.00001 0.00016 -0.00041 -0.00025 0.00307 D89 -3.02296 -0.00001 -0.00127 -0.00083 -0.00210 -3.02506 D90 0.11935 -0.00001 -0.00124 -0.00068 -0.00192 0.11744 D91 0.12444 -0.00001 -0.00156 -0.00070 -0.00226 0.12218 D92 -3.01644 -0.00001 -0.00153 -0.00055 -0.00207 -3.01851 D93 -3.14151 0.00000 0.00008 0.00004 0.00011 -3.14139 D94 0.00160 -0.00000 0.00014 -0.00017 -0.00004 0.00157 D95 -0.00009 -0.00000 0.00021 -0.00005 0.00016 0.00007 D96 -3.14016 -0.00000 0.00027 -0.00026 0.00001 -3.14015 D97 3.14103 -0.00000 -0.00010 -0.00012 -0.00022 3.14082 D98 -0.00209 0.00000 -0.00016 0.00009 -0.00006 -0.00216 D99 -0.00174 -0.00000 -0.00011 0.00003 -0.00008 -0.00182 D100 3.13832 0.00000 -0.00017 0.00024 0.00007 3.13839 D101 -3.13528 -0.00000 -0.00003 0.00004 0.00001 -3.13527 D102 0.01421 -0.00000 -0.00013 0.00001 -0.00011 0.01410 D103 0.00560 -0.00000 -0.00006 -0.00011 -0.00017 0.00543 D104 -3.12809 -0.00000 -0.00016 -0.00014 -0.00030 -3.12839 D105 3.13645 0.00000 0.00003 -0.00006 -0.00003 3.13642 D106 -0.00340 0.00000 0.00007 -0.00009 -0.00003 -0.00343 D107 -0.00445 0.00000 0.00006 0.00009 0.00015 -0.00430 D108 3.13889 0.00000 0.00010 0.00006 0.00015 3.13904 D109 -0.00303 0.00000 0.00002 0.00007 0.00009 -0.00294 D110 -3.14072 -0.00000 -0.00003 0.00002 -0.00001 -3.14074 D111 3.13079 0.00000 0.00012 0.00010 0.00021 3.13100 D112 -0.00691 0.00000 0.00006 0.00005 0.00011 -0.00680 D113 0.00074 -0.00000 -0.00001 -0.00003 -0.00004 0.00070 D114 -3.13964 0.00000 -0.00002 0.00002 -0.00001 -3.13964 D115 3.14056 -0.00000 -0.00005 0.00000 -0.00005 3.14051 D116 0.00018 0.00000 -0.00006 0.00005 -0.00001 0.00017 D117 -0.00077 0.00000 0.00002 -0.00000 0.00002 -0.00076 D118 -3.14081 -0.00000 -0.00001 -0.00008 -0.00009 -3.14090 D119 3.13693 0.00000 0.00007 0.00005 0.00012 3.13705 D120 -0.00311 0.00000 0.00005 -0.00003 0.00002 -0.00309 D121 0.00191 -0.00000 -0.00002 -0.00002 -0.00004 0.00187 D122 -3.14123 0.00000 0.00000 0.00007 0.00007 -3.14117 D123 -3.14089 -0.00000 -0.00002 -0.00006 -0.00008 -3.14097 D124 -0.00085 0.00000 0.00001 0.00002 0.00003 -0.00082 Item Value Threshold Converged? Maximum Force 0.000131 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.012566 0.000006 NO RMS Displacement 0.002730 0.000004 NO Predicted change in Energy=-9.136788D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747063 -1.744271 2.564969 2 9 0 -3.541844 -1.093606 1.744455 3 9 0 -7.013770 -1.092425 -1.389571 4 8 0 -0.865700 0.256239 -1.280223 5 7 0 -2.112328 2.041301 0.694575 6 7 0 1.541052 -1.028827 0.242116 7 7 0 -1.821788 2.731727 -0.432793 8 7 0 -3.466401 3.757747 0.707777 9 7 0 8.631552 0.994684 -1.639124 10 6 0 -1.553906 -0.223303 -0.148582 11 6 0 -0.891232 -1.575141 0.258429 12 6 0 -1.415439 0.803798 0.998307 13 6 0 -3.034109 -0.459298 -0.478914 14 6 0 -0.807056 -2.535158 -0.932159 15 6 0 0.474357 -1.400610 0.874117 16 6 0 -3.957945 -0.880658 0.473016 17 6 0 -3.521739 -0.263338 -1.769775 18 6 0 2.646667 -0.985264 1.067302 19 6 0 -5.294915 -1.101077 0.202561 20 6 0 -4.856889 -0.471520 -2.094064 21 6 0 -3.095750 2.667372 1.355521 22 6 0 2.402979 -1.339968 2.362863 23 6 0 -5.720301 -0.886713 -1.096834 24 6 0 3.942569 -0.569067 0.500222 25 6 0 -2.661518 3.748429 -0.380446 26 6 0 5.124545 -0.635678 1.246221 27 6 0 3.999445 -0.094175 -0.814021 28 6 0 6.330535 -0.233940 0.700508 29 6 0 5.201093 0.309206 -1.370481 30 6 0 6.373937 0.241983 -0.613752 31 6 0 7.621751 0.658773 -1.184106 32 1 0 -1.536865 -2.014967 1.022371 33 1 0 -0.357685 1.030167 1.139707 34 1 0 -1.827754 0.416320 1.928168 35 1 0 -0.148548 -2.127677 -1.698664 36 1 0 -1.794554 -2.699547 -1.367418 37 1 0 -0.410499 -3.499572 -0.607626 38 1 0 -1.055508 1.210544 -1.359708 39 1 0 -2.823109 0.053805 -2.533444 40 1 0 -5.975113 -1.427331 0.978675 41 1 0 -5.227579 -0.317438 -3.099998 42 1 0 -3.498761 2.302954 2.289599 43 1 0 3.089024 -1.380232 3.195076 44 1 0 -2.688161 4.505159 -1.151498 45 1 0 5.109848 -1.011359 2.262747 46 1 0 3.085291 -0.044919 -1.391923 47 1 0 7.240931 -0.289961 1.285818 48 1 0 5.235724 0.677653 -2.389216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414899 0.000000 3 F 8.734633 4.677220 0.000000 4 O 4.624775 4.258228 6.295206 0.000000 5 N 5.099514 3.601862 6.179647 2.939448 0.000000 6 N 2.556936 5.300665 8.709272 3.124318 4.793495 7 N 5.968260 4.725693 6.518914 2.785728 1.353536 8 N 7.174583 4.961454 6.364501 4.793365 2.186292 9 N 9.345664 12.806294 15.785893 9.532676 11.044117 10 C 3.869258 2.879743 5.666175 1.408616 2.480158 11 C 2.834210 3.076669 6.358803 2.392081 3.841868 12 C 3.691002 2.945926 6.374868 2.407018 1.452350 13 C 5.021318 2.367174 4.131325 2.419935 2.912001 14 C 3.907773 4.089181 6.388583 2.813625 5.029312 15 C 1.746841 4.120876 7.828876 3.030194 4.309284 16 C 5.221034 1.354638 3.584988 3.732071 3.463125 17 C 6.261456 3.611034 3.609186 2.750302 3.656613 18 C 2.535269 6.226391 9.968537 4.403285 5.652172 19 C 6.519216 2.334685 2.342951 4.864042 4.499497 20 C 7.398025 4.104944 2.352439 4.137821 4.650096 21 C 5.974326 3.807259 6.084610 4.211155 1.340124 22 C 1.716497 5.981977 10.139881 5.148224 5.882530 23 C 7.481378 3.586280 1.342040 4.990704 4.979948 24 C 3.981901 7.605242 11.130435 5.193319 6.596482 25 C 7.103776 5.360549 6.587435 4.028642 2.090829 26 C 4.704297 8.692769 12.429589 6.562123 7.735817 27 C 4.971757 8.025940 11.073331 4.899977 6.647548 28 C 6.077209 9.964574 13.534249 7.479931 8.744066 29 C 6.288316 9.386675 12.295032 6.067696 7.794276 30 C 6.761004 10.279477 13.476395 7.270263 8.773024 31 C 8.190940 11.673610 14.741349 8.497534 10.009651 32 H 2.769335 2.321692 6.055165 3.303147 4.109978 33 H 3.308979 3.874920 7.430081 2.590966 2.073477 34 H 3.421017 2.291666 6.338648 3.353349 2.059926 35 H 4.373520 4.943565 6.949716 2.524372 5.192726 36 H 4.778707 3.913544 5.461094 3.099523 5.179618 37 H 3.806099 4.596334 7.071702 3.842618 5.940810 38 H 5.232903 4.596391 6.387914 0.976239 2.455016 39 H 6.478658 4.487043 4.492652 2.333022 3.856871 40 H 6.914075 2.572662 2.607596 5.834649 5.199349 41 H 8.356079 5.187761 2.591649 4.760953 5.446763 42 H 5.872212 3.440299 6.117203 4.885251 2.129498 43 H 2.452415 6.793738 11.098120 6.192429 6.709207 44 H 8.041658 6.360935 7.078172 4.625069 3.132118 45 H 4.434229 8.667594 12.662074 7.061630 7.996107 46 H 4.900214 7.406452 10.153241 3.964026 5.976708 47 H 6.776544 10.822404 14.525775 8.520584 9.657525 48 H 7.110396 9.862570 12.417027 6.215692 8.084749 6 7 8 9 10 6 N 0.000000 7 N 5.089789 0.000000 8 N 6.942817 2.249082 0.000000 9 N 7.609787 10.665124 12.629447 0.000000 10 C 3.221843 2.980728 4.498861 10.365749 0.000000 11 C 2.492936 4.460138 5.939116 10.044309 1.559570 12 C 3.559660 2.435175 3.607862 10.389153 1.545790 13 C 4.666513 3.413867 4.402111 11.813035 1.534866 14 C 3.026808 5.386940 7.025821 10.101828 2.552734 15 C 1.294405 4.904743 6.493527 8.865306 2.558478 16 C 5.505836 4.293365 4.670282 12.902460 2.568638 17 C 5.501411 3.694289 4.723394 12.218927 2.549948 18 C 1.380295 6.002782 7.745644 6.860305 4.438892 19 C 6.836464 5.211207 5.216022 14.203187 3.858619 20 C 6.833885 4.715130 5.260273 13.575521 3.841382 21 C 6.033364 2.196631 1.321315 12.218650 3.604942 22 C 2.310259 6.499465 7.948309 7.762836 4.817803 23 C 7.385136 5.360268 5.468793 14.484800 4.324136 24 C 2.458716 6.707725 8.582379 5.385971 5.545425 25 C 6.393070 1.319686 1.353570 11.691912 4.129797 26 C 3.742220 7.900002 9.664184 4.825184 6.835000 27 C 2.834201 6.482114 8.537683 4.829371 5.594568 28 C 4.876589 8.748709 10.578921 3.504009 7.930036 29 C 4.217429 7.487905 9.557041 3.508575 6.885246 30 C 5.069935 8.567465 10.532771 2.591288 7.955096 31 C 6.469699 9.697526 11.667474 1.157401 9.275939 32 H 3.324883 4.972906 6.094777 10.933356 2.140439 33 H 2.941144 2.740741 4.158169 9.409014 2.159125 34 H 4.034858 3.306854 3.916586 11.066037 2.190206 35 H 2.798007 5.293011 7.171982 9.318951 2.829209 36 H 4.063025 5.511171 6.985568 11.064577 2.770425 37 H 3.261165 6.391509 7.983577 10.149927 3.500291 38 H 3.784540 1.939163 4.071258 9.693493 1.941943 39 H 5.284101 3.547766 4.963721 11.527981 2.715738 40 H 7.562675 6.044842 5.766460 15.035748 4.718842 41 H 7.582227 5.292524 5.848764 13.997548 4.713342 42 H 6.379080 3.226067 2.149333 12.817603 4.013622 43 H 3.352563 7.361095 8.692473 7.728475 5.837408 44 H 7.103056 2.100524 2.149694 11.861582 4.964951 45 H 4.101166 8.326116 9.935510 5.625940 7.130298 46 H 2.454146 5.719188 7.860895 5.648265 4.806232 47 H 5.841563 9.706548 11.461457 3.484167 8.911290 48 H 4.846296 7.606265 9.736802 3.492105 7.206332 11 12 13 14 15 11 C 0.000000 12 C 2.545891 0.000000 13 C 2.526004 2.529365 0.000000 14 C 1.531737 3.904544 3.078050 0.000000 15 C 1.508100 2.906229 3.876350 2.488343 0.000000 16 C 3.151678 3.094780 1.391829 3.826223 4.480684 17 C 3.571274 3.638346 1.393738 3.637619 4.924665 18 C 3.676814 4.439167 5.910891 4.281147 2.220082 19 C 4.429479 4.394554 2.446944 4.846139 5.815945 20 C 4.741164 4.799248 2.435444 4.691458 6.172155 21 C 4.905346 2.534552 3.625605 6.126819 5.433773 22 C 3.916092 4.586726 6.197838 4.752892 2.437135 23 C 5.062665 5.077331 2.789290 5.185024 6.520930 24 C 4.943307 5.553476 7.045906 5.336307 3.586050 25 C 5.646456 3.482028 4.225338 6.574716 6.157941 26 C 6.168298 6.701114 8.340913 6.598276 4.727349 27 C 5.221316 5.780299 7.050992 5.392107 4.121023 28 C 7.358545 7.820850 9.441312 7.675052 5.973783 29 C 6.581834 7.045159 8.318897 6.661861 5.504882 30 C 7.539584 7.974255 9.435109 7.705878 6.302135 31 C 8.918641 9.298105 10.737538 9.017176 7.717679 32 H 1.092656 2.821483 2.629772 2.150211 2.108182 33 H 2.801598 1.090908 3.464344 4.148025 2.582926 34 H 2.762430 1.088478 2.831261 4.234917 3.116404 35 H 2.164969 4.179978 3.549330 1.089589 2.745148 36 H 2.173398 4.244269 2.710102 1.091616 3.443788 37 H 2.164392 4.701906 4.017855 1.092096 2.717384 38 H 3.225739 2.419757 2.734782 3.778202 3.761460 39 H 3.765656 3.875215 2.128118 3.651207 4.959846 40 H 5.136774 5.076313 3.422157 5.620265 6.450373 41 H 5.627144 5.708388 3.420748 5.399892 7.034126 42 H 5.095535 2.873175 3.938350 6.405648 5.612989 43 H 4.950185 5.466806 7.199936 5.792009 3.496249 44 H 6.495144 4.465597 5.021741 7.290593 6.998768 45 H 6.352016 6.890063 8.610779 6.894864 4.854646 46 H 4.569242 5.166245 6.200995 4.643602 3.713463 47 H 8.296945 8.729931 10.426859 8.644676 6.869466 48 H 7.044479 7.465198 8.563412 6.997168 6.135073 16 17 18 19 20 16 C 0.000000 17 C 2.366742 0.000000 18 C 6.632120 6.827841 0.000000 19 C 1.381746 2.781379 7.989363 0.000000 20 C 2.750526 1.389651 8.158524 2.421300 0.000000 21 C 3.756423 4.305578 6.811766 4.512965 4.985368 22 C 6.651604 7.303431 1.365166 7.998847 8.562949 23 C 2.360162 2.382252 8.642879 1.383955 1.382872 24 C 7.906703 7.807833 1.474504 9.257579 9.174438 25 C 4.882373 4.331800 7.258143 5.549089 5.056097 26 C 9.118633 9.164774 2.508805 10.481935 10.526798 27 C 8.099079 7.583554 2.482624 9.403852 8.956314 28 C 10.311295 10.157286 3.777554 11.668375 11.533627 29 C 9.418186 8.750717 3.760789 10.706519 10.114154 30 C 10.449362 9.975777 4.269030 11.774221 11.350412 31 C 11.798527 11.196904 5.702908 13.109545 12.562724 32 H 2.729482 3.847597 4.308625 3.953508 4.808010 33 H 4.130085 4.488817 3.618471 5.458634 5.740660 34 H 2.887444 4.123869 4.767176 4.159497 5.112951 35 H 4.558810 3.854768 4.094985 5.581547 5.006763 36 H 3.372805 3.013332 5.347062 4.156017 3.856166 37 H 4.539919 4.637199 4.298069 5.501518 5.581128 38 H 4.019470 2.902202 4.941461 5.075121 4.221270 39 H 3.346620 1.082521 6.630496 3.863845 2.145992 40 H 2.150235 3.863664 8.633560 1.082342 3.406718 41 H 3.833486 2.163865 8.933987 3.394925 1.083077 42 H 3.694078 4.802593 7.076204 4.378279 5.362716 43 H 7.570929 8.342625 2.208869 8.906375 9.588447 44 H 5.767012 4.880132 7.970458 6.329180 5.509914 45 H 9.243651 9.556415 2.738071 10.607145 10.890780 46 H 7.333732 6.621429 2.669162 8.595679 7.984561 47 H 11.243859 11.188047 4.651715 12.608679 12.562397 48 H 9.754191 8.829627 4.627745 10.989793 10.162113 21 22 23 24 25 21 C 0.000000 22 C 6.878192 0.000000 23 C 5.053101 8.840963 0.000000 24 C 7.793844 2.536544 9.799110 0.000000 25 C 2.090651 7.685483 5.599456 7.939163 0.000000 26 C 8.859759 3.024869 11.097910 1.399292 9.082357 27 C 7.916744 3.767399 9.756105 1.398568 7.702079 28 C 9.884406 4.405953 12.201607 2.419670 9.893671 29 C 9.045973 4.948442 10.990085 2.419665 8.638812 30 C 9.971735 5.208773 12.156394 2.794689 9.694794 31 C 11.195936 6.619028 13.431549 4.228585 10.767425 32 H 4.946252 4.216031 4.823394 5.690999 6.037340 33 H 3.197501 3.838608 6.118350 4.632351 3.873946 34 H 2.646312 4.601370 5.099064 6.025500 4.138575 35 H 6.403635 4.860738 5.739916 4.899143 6.525438 36 H 6.157217 5.777780 4.332560 6.398563 6.580436 37 H 7.006833 4.626376 5.938043 5.363245 7.592906 38 H 3.695592 5.685400 5.121317 5.622022 3.158969 39 H 4.693518 7.295781 3.367809 7.440800 4.279224 40 H 5.019894 8.492116 2.159846 9.966241 6.294094 41 H 5.771086 9.440012 2.139980 9.854772 5.523759 42 H 1.080611 6.935905 5.155303 8.174581 3.149526 43 H 7.616987 1.079286 9.811640 2.940878 8.494484 44 H 3.135081 8.510931 6.186206 8.511318 1.080681 45 H 9.038139 2.728580 11.339950 2.159781 9.488739 46 H 7.287677 4.030028 8.850658 2.142399 6.959769 47 H 10.751634 5.066391 13.191917 3.402095 10.823285 48 H 9.348555 5.888760 11.142350 3.402266 8.708113 26 27 28 29 30 26 C 0.000000 27 C 2.409081 0.000000 28 C 1.383333 2.783399 0.000000 29 C 2.783127 1.384313 2.420670 0.000000 30 C 2.406402 2.406516 1.398451 1.397397 0.000000 31 C 3.717275 3.718197 2.452743 2.452858 1.433896 32 H 6.806389 6.141052 8.072896 7.518485 8.387581 33 H 5.730726 4.905688 6.820788 6.141729 7.000756 34 H 7.064433 6.460376 8.275728 7.765131 8.588334 35 H 6.221247 4.703570 7.163852 5.887679 7.023897 36 H 7.678840 6.376883 8.739142 7.615227 8.714634 37 H 6.501949 5.575567 7.603757 6.824860 7.747764 38 H 6.956468 5.249058 7.802861 6.321201 7.529356 39 H 8.827596 7.037440 9.712386 8.112061 9.397142 40 H 11.131069 10.221687 12.366509 11.551696 12.562701 41 H 11.231979 9.508602 12.167203 10.589670 11.878112 42 H 9.169820 8.461783 10.275023 9.646692 10.495104 43 H 2.914745 4.307629 4.247852 5.306538 5.284828 44 H 9.654825 8.123537 10.354992 8.938362 10.029230 45 H 1.083825 3.397163 2.129564 3.866854 3.382755 46 H 3.386349 1.082625 3.865955 2.145340 3.391615 47 H 2.144803 3.867154 1.083764 3.402331 2.154764 48 H 3.866989 2.146006 3.402354 1.083869 2.153511 31 32 33 34 35 31 C 0.000000 32 H 9.792736 0.000000 33 H 8.319220 3.267580 0.000000 34 H 9.951793 2.610794 1.777522 0.000000 35 H 8.270829 3.056822 4.251125 4.737675 0.000000 36 H 9.998935 2.499229 4.718160 4.535485 1.773723 37 H 9.063179 2.475811 4.855358 4.875764 1.772309 38 H 8.696556 4.038555 2.601262 3.469479 3.475800 39 H 10.549019 4.310227 4.530302 4.585643 3.550915 40 H 13.924947 4.477194 6.133574 4.636936 6.450387 41 H 13.028005 5.787651 6.595984 6.113891 5.571110 42 H 11.765871 4.909108 3.578910 2.546032 6.838177 43 H 6.624227 5.149990 4.681279 5.385849 5.915170 44 H 11.004091 6.968733 4.770357 5.190688 7.123451 45 H 4.580370 6.835537 5.943313 7.090877 6.677550 46 H 4.595415 5.574427 4.406704 5.947584 3.858715 47 H 2.673134 8.949567 7.713821 9.118799 8.178552 48 H 2.673158 8.047179 6.622973 8.282561 6.110411 36 37 38 39 40 36 H 0.000000 37 H 1.770009 0.000000 38 H 3.979329 4.813196 0.000000 39 H 3.162038 4.707011 2.416634 0.000000 40 H 4.959815 6.146174 6.052184 4.946096 0.000000 41 H 4.523487 6.288255 4.771742 2.498055 4.292580 42 H 6.426750 7.183354 4.525515 5.364412 4.665390 43 H 6.812216 5.585590 6.680967 8.356179 9.331304 44 H 7.263123 8.340220 3.682852 4.662890 7.108877 45 H 7.981156 6.701081 7.488033 9.331122 11.166837 46 H 5.555226 4.976977 4.327059 6.018472 9.466875 47 H 9.720378 8.510647 8.836357 10.769857 13.268450 48 H 7.866025 7.245903 6.397144 8.084230 11.893549 41 42 43 44 45 41 H 0.000000 42 H 6.237229 0.000000 43 H 10.484435 7.601622 0.000000 44 H 5.788155 4.165085 9.322361 0.000000 45 H 11.666318 9.224616 2.255889 10.143865 0.000000 46 H 8.490912 7.900370 4.777409 7.354847 4.288292 47 H 13.217408 11.093771 4.698115 11.292499 2.452818 48 H 10.534520 10.041122 6.326731 8.886490 4.950693 46 47 48 46 H 0.000000 47 H 4.949715 0.000000 48 H 2.478117 4.296860 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2749271 0.0627533 0.0596026 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6509259076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000021 -0.000259 0.000158 Rot= 1.000000 -0.000032 0.000021 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.66D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1641 1445. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 1452 732. Error on total polarization charges = 0.00968 SCF Done: E(RCAM-B3LYP) = -1794.77502939 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000023302 -0.000025478 0.000090147 2 9 0.000007647 0.000020191 0.000014003 3 9 0.000040542 0.000001860 0.000002950 4 8 0.000007497 -0.000111907 0.000015799 5 7 -0.000007729 -0.000085362 -0.000111601 6 7 -0.000029980 0.000018143 -0.000046552 7 7 -0.000002588 -0.000003653 0.000057171 8 7 -0.000115976 0.000045252 0.000030264 9 7 -0.000029286 0.000046082 -0.000190791 10 6 0.000045324 0.000058431 -0.000101590 11 6 -0.000012471 -0.000040298 0.000050220 12 6 0.000010091 0.000000810 0.000046313 13 6 0.000001879 -0.000039790 0.000089361 14 6 0.000002657 0.000022821 0.000000869 15 6 0.000023615 0.000008664 -0.000079887 16 6 -0.000012453 0.000008427 -0.000054819 17 6 -0.000037995 -0.000004711 -0.000037978 18 6 0.000024966 -0.000020276 0.000017948 19 6 0.000043584 -0.000005110 0.000028084 20 6 0.000055524 0.000024060 -0.000007035 21 6 0.000038187 0.000148861 -0.000009079 22 6 -0.000031719 0.000001495 -0.000030241 23 6 -0.000084832 -0.000003873 -0.000003714 24 6 -0.000024673 0.000012170 -0.000000739 25 6 0.000021993 -0.000044868 0.000081844 26 6 0.000000509 -0.000011833 0.000028895 27 6 0.000006486 0.000007032 -0.000039968 28 6 0.000090819 0.000002384 0.000025897 29 6 -0.000048037 -0.000006947 -0.000005725 30 6 -0.000096297 0.000042237 -0.000202231 31 6 0.000093736 -0.000087590 0.000394284 32 1 0.000008479 0.000025324 -0.000028864 33 1 -0.000002993 -0.000011251 0.000018750 34 1 -0.000014396 -0.000002661 0.000001127 35 1 0.000005291 -0.000001613 -0.000017959 36 1 0.000004093 0.000008505 0.000005365 37 1 -0.000005026 0.000011172 0.000002994 38 1 0.000011229 0.000024851 0.000002555 39 1 -0.000009952 -0.000006849 -0.000003279 40 1 -0.000005565 -0.000002228 0.000001393 41 1 -0.000006537 0.000002555 -0.000006393 42 1 0.000011859 -0.000019549 -0.000023066 43 1 -0.000007514 -0.000006182 0.000000925 44 1 -0.000000244 -0.000011045 0.000013693 45 1 0.000010939 0.000012354 -0.000024447 46 1 0.000007029 0.000001928 0.000006182 47 1 -0.000004848 -0.000002526 -0.000002800 48 1 -0.000006164 -0.000000009 0.000001726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394284 RMS 0.000055727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407552 RMS 0.000036522 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= 2.59D-07 DEPred=-9.14D-07 R=-2.83D-01 Trust test=-2.83D-01 RLast= 1.74D-02 DXMaxT set to 1.67D-01 ITU= -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00162 0.00349 0.00425 0.00659 0.00697 Eigenvalues --- 0.01002 0.01102 0.01262 0.01506 0.01549 Eigenvalues --- 0.01629 0.01700 0.01797 0.01811 0.02014 Eigenvalues --- 0.02118 0.02124 0.02174 0.02180 0.02197 Eigenvalues --- 0.02211 0.02211 0.02218 0.02228 0.02237 Eigenvalues --- 0.02242 0.02265 0.02270 0.02303 0.02305 Eigenvalues --- 0.02317 0.02418 0.02509 0.02516 0.02569 Eigenvalues --- 0.02743 0.02909 0.03831 0.04696 0.04857 Eigenvalues --- 0.04966 0.05402 0.05592 0.05682 0.05829 Eigenvalues --- 0.06322 0.06782 0.07877 0.09344 0.12804 Eigenvalues --- 0.14641 0.15959 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16006 Eigenvalues --- 0.16016 0.16038 0.16100 0.16145 0.16984 Eigenvalues --- 0.17519 0.18682 0.19412 0.21909 0.22333 Eigenvalues --- 0.22594 0.23037 0.23294 0.23637 0.24119 Eigenvalues --- 0.24211 0.24437 0.24693 0.24917 0.24990 Eigenvalues --- 0.25000 0.25076 0.25201 0.25601 0.26292 Eigenvalues --- 0.27145 0.27649 0.28926 0.29464 0.30118 Eigenvalues --- 0.31164 0.31676 0.32774 0.33570 0.34554 Eigenvalues --- 0.34632 0.34727 0.34780 0.34957 0.35244 Eigenvalues --- 0.35284 0.35483 0.35521 0.35524 0.35625 Eigenvalues --- 0.35669 0.35710 0.35797 0.35926 0.36135 Eigenvalues --- 0.36224 0.39915 0.40566 0.42157 0.42703 Eigenvalues --- 0.43241 0.43474 0.44571 0.46062 0.46590 Eigenvalues --- 0.47085 0.47131 0.47515 0.47959 0.48016 Eigenvalues --- 0.48193 0.48537 0.49302 0.50476 0.52311 Eigenvalues --- 0.52700 0.53248 0.55403 0.56083 0.60832 Eigenvalues --- 0.62752 0.66159 1.30151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.28821209D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.50163 1.19917 -0.29942 -0.24106 -0.15825 RFO-DIIS coefs: 0.03601 -0.02475 -0.01333 Iteration 1 RMS(Cart)= 0.00147787 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30105 0.00007 -0.00031 0.00034 0.00003 3.30108 R2 3.24371 -0.00002 0.00003 -0.00001 0.00002 3.24373 R3 2.55990 0.00001 -0.00007 0.00009 0.00002 2.55991 R4 2.53609 -0.00004 0.00012 -0.00017 -0.00005 2.53604 R5 2.66190 -0.00003 0.00016 -0.00021 -0.00005 2.66185 R6 1.84482 0.00002 0.00005 -0.00003 0.00002 1.84484 R7 2.55781 -0.00009 0.00011 -0.00017 -0.00006 2.55775 R8 2.74454 0.00005 0.00027 -0.00024 0.00002 2.74457 R9 2.53247 0.00008 -0.00017 0.00023 0.00005 2.53252 R10 2.44607 0.00000 0.00002 -0.00004 -0.00002 2.44605 R11 2.60838 0.00002 -0.00018 0.00016 -0.00002 2.60836 R12 2.49384 0.00002 0.00003 -0.00002 0.00002 2.49386 R13 2.49692 -0.00003 0.00012 -0.00018 -0.00006 2.49686 R14 2.55788 0.00000 -0.00018 0.00015 -0.00003 2.55785 R15 2.18717 0.00006 -0.00006 0.00006 -0.00000 2.18717 R16 2.94716 -0.00002 -0.00028 0.00029 0.00001 2.94717 R17 2.92112 0.00007 -0.00004 0.00007 0.00003 2.92115 R18 2.90048 0.00000 -0.00046 0.00050 0.00004 2.90052 R19 2.89456 -0.00002 -0.00016 0.00014 -0.00001 2.89455 R20 2.84990 -0.00001 -0.00002 0.00000 -0.00001 2.84988 R21 2.06482 -0.00003 0.00017 -0.00018 -0.00001 2.06481 R22 2.06152 -0.00000 -0.00001 0.00001 0.00000 2.06152 R23 2.05693 0.00001 0.00013 -0.00013 0.00000 2.05693 R24 2.63018 -0.00004 -0.00009 0.00010 0.00001 2.63019 R25 2.63378 0.00004 -0.00021 0.00021 -0.00000 2.63378 R26 2.05902 0.00001 -0.00005 0.00005 -0.00000 2.05902 R27 2.06286 -0.00001 0.00010 -0.00010 -0.00000 2.06285 R28 2.06376 -0.00001 0.00006 -0.00006 -0.00001 2.06376 R29 2.61112 -0.00002 0.00008 -0.00010 -0.00002 2.61110 R30 2.62606 -0.00003 0.00010 -0.00011 -0.00000 2.62606 R31 2.04567 -0.00001 0.00003 -0.00003 0.00000 2.04567 R32 2.57979 0.00000 0.00007 -0.00007 0.00001 2.57980 R33 2.78641 0.00000 -0.00008 0.00010 0.00002 2.78642 R34 2.61530 0.00002 -0.00007 0.00010 0.00003 2.61532 R35 2.04533 0.00001 -0.00004 0.00004 0.00000 2.04533 R36 2.61325 0.00003 -0.00007 0.00007 -0.00000 2.61325 R37 2.04672 0.00001 -0.00006 0.00007 0.00001 2.04672 R38 2.04206 -0.00002 0.00005 -0.00005 -0.00001 2.04205 R39 2.03955 -0.00000 -0.00005 0.00004 -0.00000 2.03955 R40 2.64428 0.00004 -0.00008 0.00009 0.00001 2.64428 R41 2.64291 0.00002 -0.00029 0.00030 0.00001 2.64292 R42 2.04219 -0.00001 0.00003 -0.00005 -0.00001 2.04218 R43 2.61412 0.00001 0.00006 -0.00008 -0.00001 2.61411 R44 2.04813 -0.00003 0.00005 -0.00005 -0.00000 2.04813 R45 2.61597 -0.00002 0.00016 -0.00017 -0.00001 2.61596 R46 2.04586 -0.00001 0.00010 -0.00011 -0.00001 2.04586 R47 2.64269 0.00000 -0.00017 0.00018 0.00001 2.64270 R48 2.04802 -0.00000 -0.00001 0.00001 0.00000 2.04802 R49 2.64070 0.00004 -0.00010 0.00010 0.00000 2.64070 R50 2.04822 -0.00000 -0.00004 0.00005 0.00001 2.04822 R51 2.70967 -0.00004 0.00018 -0.00019 -0.00001 2.70966 A1 1.56109 -0.00003 0.00003 -0.00007 -0.00004 1.56105 A2 1.87885 0.00001 0.00010 -0.00019 -0.00009 1.87876 A3 2.10113 0.00008 0.00031 -0.00022 0.00008 2.10121 A4 1.90711 -0.00005 -0.00031 0.00029 -0.00002 1.90709 A5 2.27449 -0.00003 0.00001 -0.00005 -0.00004 2.27445 A6 1.95763 -0.00003 -0.00000 -0.00000 -0.00000 1.95763 A7 1.79605 -0.00001 0.00038 -0.00046 -0.00008 1.79597 A8 1.79429 -0.00011 0.00019 -0.00031 -0.00013 1.79416 A9 1.87251 -0.00006 0.00006 -0.00020 -0.00014 1.87237 A10 1.90296 0.00007 0.00039 -0.00033 0.00006 1.90302 A11 1.92902 0.00002 0.00004 0.00006 0.00010 1.92912 A12 1.92224 -0.00001 0.00028 -0.00025 0.00002 1.92226 A13 1.90993 0.00002 -0.00041 0.00035 -0.00006 1.90987 A14 1.92648 -0.00004 -0.00034 0.00035 0.00001 1.92649 A15 1.94311 -0.00002 -0.00028 0.00018 -0.00010 1.94301 A16 1.97250 0.00001 0.00019 -0.00020 -0.00002 1.97248 A17 1.85491 -0.00000 0.00020 -0.00018 0.00002 1.85493 A18 1.91782 -0.00001 0.00012 -0.00013 -0.00002 1.91780 A19 1.90036 0.00001 -0.00017 0.00024 0.00007 1.90043 A20 1.87150 0.00001 -0.00005 0.00011 0.00006 1.87156 A21 1.94767 0.00012 0.00040 -0.00031 0.00009 1.94775 A22 1.89183 -0.00002 0.00016 -0.00008 0.00008 1.89191 A23 1.87571 -0.00006 -0.00019 0.00009 -0.00011 1.87561 A24 1.89748 -0.00002 -0.00006 0.00007 0.00000 1.89748 A25 1.94267 -0.00004 -0.00029 0.00021 -0.00008 1.94259 A26 1.90755 0.00001 -0.00001 0.00002 0.00001 1.90757 A27 2.14060 -0.00002 -0.00044 0.00045 0.00000 2.14061 A28 2.11195 0.00002 0.00025 -0.00025 0.00000 2.11196 A29 2.03062 -0.00001 0.00019 -0.00020 -0.00001 2.03061 A30 1.92370 0.00002 -0.00019 0.00016 -0.00002 1.92368 A31 1.93328 -0.00001 -0.00005 0.00002 -0.00003 1.93324 A32 1.92032 -0.00001 0.00012 -0.00013 -0.00001 1.92031 A33 1.89921 -0.00000 -0.00000 0.00001 0.00001 1.89922 A34 1.89637 0.00000 0.00004 -0.00001 0.00004 1.89640 A35 1.89018 0.00001 0.00008 -0.00007 0.00002 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-0.00039 0.00037 -3.06346 D43 1.13369 -0.00002 0.00036 -0.00014 0.00022 1.13391 D44 -0.96837 0.00000 0.00059 -0.00034 0.00025 -0.96812 D45 -0.95297 0.00001 0.00021 0.00012 0.00033 -0.95264 D46 -3.03864 -0.00003 -0.00019 0.00037 0.00017 -3.03846 D47 1.14249 -0.00001 0.00004 0.00016 0.00020 1.14269 D48 -3.09414 -0.00002 0.00041 0.00036 0.00078 -3.09336 D49 0.05227 -0.00002 0.00076 0.00004 0.00080 0.05307 D50 1.13063 0.00003 0.00057 0.00035 0.00093 1.13156 D51 -2.00615 0.00003 0.00092 0.00003 0.00095 -2.00520 D52 -0.98756 0.00006 0.00071 0.00022 0.00093 -0.98663 D53 2.15885 0.00005 0.00106 -0.00011 0.00095 2.15980 D54 1.12526 0.00000 0.00012 0.00008 0.00020 1.12545 D55 -0.97758 -0.00000 0.00028 -0.00006 0.00022 -0.97736 D56 -3.06695 0.00001 0.00013 0.00009 0.00022 -3.06673 D57 -1.07361 0.00001 -0.00001 0.00031 0.00030 -1.07331 D58 3.10674 0.00000 0.00015 0.00017 0.00032 3.10706 D59 1.01737 0.00001 0.00001 0.00033 0.00033 1.01770 D60 -3.11856 -0.00001 0.00009 0.00012 0.00021 -3.11836 D61 1.06179 -0.00001 0.00025 -0.00002 0.00023 1.06202 D62 -1.02758 -0.00000 0.00010 0.00013 0.00023 -1.02735 D63 1.94495 0.00001 -0.00018 0.00006 -0.00012 1.94483 D64 -1.22650 0.00001 0.00008 -0.00001 0.00007 -1.22643 D65 -2.15616 -0.00001 -0.00033 0.00005 -0.00028 -2.15644 D66 0.95557 -0.00001 -0.00006 -0.00003 -0.00009 0.95549 D67 -0.09328 0.00000 -0.00050 0.00033 -0.00017 -0.09345 D68 3.01846 0.00000 -0.00023 0.00025 0.00002 3.01848 D69 -0.00030 0.00001 -0.00007 0.00010 0.00003 -0.00027 D70 -3.14105 0.00000 0.00006 -0.00006 -0.00001 -3.14105 D71 3.13669 0.00002 -0.00040 0.00040 0.00001 3.13670 D72 -0.00406 0.00000 -0.00028 0.00025 -0.00003 -0.00409 D73 3.14045 0.00000 -0.00011 0.00013 0.00002 3.14047 D74 0.00716 0.00001 0.00001 0.00003 0.00004 0.00720 D75 0.00338 -0.00000 0.00022 -0.00018 0.00004 0.00342 D76 -3.12991 0.00000 0.00034 -0.00027 0.00007 -3.12985 D77 -3.13909 -0.00001 0.00025 -0.00029 -0.00004 -3.13913 D78 0.00263 -0.00001 0.00016 -0.00020 -0.00003 0.00260 D79 0.00168 -0.00000 0.00013 -0.00013 -0.00000 0.00167 D80 -3.13979 0.00000 0.00004 -0.00004 0.00000 -3.13978 D81 -0.00044 -0.00000 -0.00003 0.00001 -0.00002 -0.00046 D82 -3.14097 0.00000 -0.00008 0.00008 0.00000 -3.14097 D83 3.13269 -0.00000 -0.00015 0.00010 -0.00005 3.13264 D84 -0.00784 -0.00000 -0.00020 0.00017 -0.00002 -0.00787 D85 0.00187 0.00000 -0.00043 0.00052 0.00009 0.00197 D86 -3.13309 0.00000 -0.00017 0.00016 -0.00001 -3.13310 D87 3.13803 0.00000 -0.00004 0.00006 0.00002 3.13805 D88 0.00307 -0.00000 0.00022 -0.00031 -0.00009 0.00298 D89 -3.02506 -0.00001 -0.00002 -0.00059 -0.00061 -3.02567 D90 0.11744 -0.00001 0.00003 -0.00066 -0.00063 0.11680 D91 0.12218 -0.00000 -0.00043 -0.00010 -0.00053 0.12165 D92 -3.01851 -0.00001 -0.00038 -0.00017 -0.00055 -3.01907 D93 -3.14139 -0.00000 0.00007 -0.00010 -0.00003 -3.14142 D94 0.00157 -0.00000 0.00008 -0.00005 0.00003 0.00160 D95 0.00007 -0.00001 0.00016 -0.00020 -0.00004 0.00003 D96 -3.14015 -0.00000 0.00017 -0.00015 0.00002 -3.14013 D97 3.14082 0.00000 -0.00012 0.00017 0.00004 3.14086 D98 -0.00216 0.00000 -0.00013 0.00011 -0.00002 -0.00217 D99 -0.00182 0.00000 -0.00007 0.00009 0.00002 -0.00180 D100 3.13839 -0.00000 -0.00008 0.00004 -0.00004 3.13835 D101 -3.13527 -0.00000 0.00007 -0.00011 -0.00004 -3.13530 D102 0.01410 -0.00000 0.00011 -0.00018 -0.00006 0.01404 D103 0.00543 0.00000 0.00003 -0.00004 -0.00002 0.00541 D104 -3.12839 -0.00000 0.00007 -0.00011 -0.00004 -3.12843 D105 3.13642 0.00000 -0.00009 0.00012 0.00003 3.13645 D106 -0.00343 0.00000 -0.00008 0.00010 0.00002 -0.00340 D107 -0.00430 -0.00000 -0.00005 0.00005 0.00001 -0.00429 D108 3.13904 -0.00000 -0.00003 0.00003 0.00000 3.13905 D109 -0.00294 0.00000 0.00001 0.00001 0.00002 -0.00292 D110 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14074 D111 3.13100 0.00000 -0.00003 0.00007 0.00004 3.13104 D112 -0.00680 0.00000 -0.00004 0.00006 0.00002 -0.00678 D113 0.00070 -0.00000 0.00003 -0.00003 -0.00000 0.00069 D114 -3.13964 -0.00000 0.00000 -0.00001 -0.00000 -3.13965 D115 3.14051 -0.00000 0.00001 -0.00001 0.00000 3.14052 D116 0.00017 0.00000 -0.00001 0.00001 0.00000 0.00017 D117 -0.00076 -0.00000 -0.00003 0.00002 -0.00001 -0.00077 D118 -3.14090 -0.00000 -0.00003 0.00000 -0.00002 -3.14093 D119 3.13705 -0.00000 -0.00002 0.00002 0.00001 3.13706 D120 -0.00309 -0.00000 -0.00001 0.00001 -0.00000 -0.00310 D121 0.00187 0.00000 0.00001 -0.00001 0.00001 0.00188 D122 -3.14117 0.00000 0.00001 0.00001 0.00001 -3.14115 D123 -3.14097 0.00000 0.00004 -0.00003 0.00001 -3.14096 D124 -0.00082 0.00000 0.00003 -0.00002 0.00002 -0.00081 Item Value Threshold Converged? Maximum Force 0.000408 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.010675 0.000006 NO RMS Displacement 0.001478 0.000004 NO Predicted change in Energy=-1.400538D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747300 -1.743830 2.565585 2 9 0 -3.543195 -1.091928 1.744138 3 9 0 -7.012690 -1.092622 -1.392557 4 8 0 -0.864710 0.256637 -1.279044 5 7 0 -2.113236 2.041197 0.695655 6 7 0 1.541104 -1.028880 0.242486 7 7 0 -1.823028 2.731832 -0.431634 8 7 0 -3.467009 3.757954 0.709941 9 7 0 8.629033 0.994664 -1.644773 10 6 0 -1.553700 -0.223060 -0.147981 11 6 0 -0.891184 -1.574949 0.259125 12 6 0 -1.416050 0.803809 0.999235 13 6 0 -3.033688 -0.459168 -0.479289 14 6 0 -0.807174 -2.534945 -0.931482 15 6 0 0.474477 -1.400521 0.874665 16 6 0 -3.958290 -0.879827 0.472218 17 6 0 -3.520318 -0.264065 -1.770656 18 6 0 2.646804 -0.985229 1.067534 19 6 0 -5.295058 -1.100318 0.200890 20 6 0 -4.855239 -0.472346 -2.095823 21 6 0 -3.096070 2.667497 1.357316 22 6 0 2.403210 -1.339595 2.363209 23 6 0 -5.719459 -0.886782 -1.098980 24 6 0 3.942672 -0.569214 0.500221 25 6 0 -2.662640 3.748609 -0.378642 26 6 0 5.124622 -0.635074 1.246331 27 6 0 3.999524 -0.095291 -0.814380 28 6 0 6.330576 -0.233564 0.700386 29 6 0 5.201141 0.307859 -1.371061 30 6 0 6.373963 0.241391 -0.614228 31 6 0 7.621780 0.657944 -1.184733 32 1 0 -1.536833 -2.014647 1.023118 33 1 0 -0.358421 1.030406 1.141215 34 1 0 -1.828727 0.415924 1.928768 35 1 0 -0.148472 -2.127611 -1.697897 36 1 0 -1.794689 -2.698993 -1.366828 37 1 0 -0.410955 -3.499488 -0.606931 38 1 0 -1.054826 1.210879 -1.358681 39 1 0 -2.821054 0.052455 -2.534002 40 1 0 -5.975892 -1.426002 0.976688 41 1 0 -5.225159 -0.318938 -3.102146 42 1 0 -3.498685 2.302966 2.291516 43 1 0 3.089352 -1.379733 3.195346 44 1 0 -2.689558 4.505447 -1.149569 45 1 0 5.109936 -1.009963 2.263148 46 1 0 3.085375 -0.046630 -1.392336 47 1 0 7.240963 -0.288990 1.285769 48 1 0 5.235774 0.675550 -2.390073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416797 0.000000 3 F 8.735467 4.677205 0.000000 4 O 4.624026 4.258232 6.295319 0.000000 5 N 5.099582 3.600079 6.179489 2.939882 0.000000 6 N 2.556964 5.301795 8.708893 3.123388 4.794261 7 N 5.968371 4.723779 6.517853 2.786228 1.353505 8 N 7.174499 4.959508 6.365566 4.794501 2.186357 9 N 9.346025 12.806316 15.782391 9.529407 11.043966 10 C 3.869210 2.879781 5.666187 1.408588 2.480255 11 C 2.834238 3.077618 6.358736 2.391940 3.841938 12 C 3.691070 2.945071 6.374911 2.407058 1.452363 13 C 5.021701 2.367194 4.131316 2.420011 2.911967 14 C 3.907906 4.089872 6.387590 2.813724 5.029359 15 C 1.746855 4.122245 7.828970 3.029532 4.309725 16 C 5.222189 1.354648 3.584972 3.732119 3.462157 17 C 6.261410 3.611046 3.609172 2.750467 3.657431 18 C 2.535301 6.227781 9.968420 4.402203 5.652922 19 C 6.520428 2.334676 2.342944 4.864105 4.498655 20 C 7.398232 4.104953 2.352428 4.137978 4.650679 21 C 5.974212 3.805630 6.086066 4.212079 1.340153 22 C 1.716509 5.983671 10.140313 5.147161 5.882923 23 C 7.482147 3.586297 1.342015 4.990833 4.979821 24 C 3.981941 7.606495 11.129982 5.192180 6.597459 25 C 7.103735 5.358392 6.586992 4.029534 2.090744 26 C 4.704330 8.694112 12.429297 6.560851 7.736425 27 C 4.971801 8.026949 11.072389 4.899034 6.649107 28 C 6.077240 9.965819 13.533703 7.478675 8.744857 29 C 6.288347 9.387613 12.293879 6.066765 7.795889 30 C 6.761039 10.280547 13.475453 7.269153 8.774260 31 C 8.190964 11.674631 14.740264 8.496497 10.010984 32 H 2.769442 2.323095 6.055627 3.303095 4.109665 33 H 3.308751 3.874352 7.430111 2.590889 2.073548 34 H 3.421401 2.290656 6.338800 3.353321 2.059861 35 H 4.373439 4.944127 6.948519 2.524495 5.193106 36 H 4.778903 3.913826 5.459727 3.099729 5.179257 37 H 3.806408 4.597260 7.070581 3.842669 5.940849 38 H 5.232382 4.595909 6.387754 0.976250 2.455597 39 H 6.478085 4.487046 4.492650 2.333216 3.858340 40 H 6.915700 2.572664 2.607568 5.834705 5.198130 41 H 8.356061 5.187772 2.591630 4.761145 5.447714 42 H 5.871973 3.439027 6.119692 4.886122 2.129499 43 H 2.452422 6.795551 11.098763 6.191323 6.709557 44 H 8.041630 6.358681 7.077208 4.625929 3.132015 45 H 4.434256 8.669070 12.662111 7.060297 7.996301 46 H 4.900227 7.407298 10.152094 3.963329 5.978653 47 H 6.776588 10.823718 14.525353 8.519267 9.658108 48 H 7.110439 9.863365 12.415568 6.214963 8.086696 6 7 8 9 10 6 N 0.000000 7 N 5.090656 0.000000 8 N 6.943593 2.249176 0.000000 9 N 7.608891 10.664663 12.629120 0.000000 10 C 3.221742 2.980668 4.499473 10.363942 0.000000 11 C 2.492889 4.460252 5.939526 10.043021 1.559573 12 C 3.560362 2.435218 3.607921 10.388980 1.545805 13 C 4.666289 3.413276 4.402971 11.810633 1.534887 14 C 3.026689 5.387091 7.026348 10.099948 2.552643 15 C 1.294396 4.905230 6.494021 8.864607 2.558461 16 C 5.506208 4.291896 4.669784 12.901011 2.568666 17 C 5.500517 3.694478 4.725763 12.215031 2.549969 18 C 1.380283 6.003619 7.746248 6.860295 4.438762 19 C 6.836662 5.209650 5.215717 14.201259 3.858634 20 C 6.833054 4.714931 5.262597 13.571336 3.841404 21 C 6.034023 2.196615 1.321282 12.218386 3.605571 22 C 2.310246 6.499904 7.948444 7.763605 4.817662 23 C 7.384815 5.359281 5.469854 14.481607 4.324173 24 C 2.458708 6.708841 8.583224 5.385972 5.545277 25 C 6.393877 1.319694 1.353555 11.691415 4.130025 26 C 3.742244 7.900726 9.664499 4.826533 6.834753 27 C 2.834146 6.483921 8.539330 4.828034 5.594525 28 C 4.876601 8.749646 10.579460 3.505884 7.929795 29 C 4.217377 7.489801 9.558794 3.506718 6.885178 30 C 5.069918 8.568914 10.533962 2.591291 7.954931 31 C 6.469695 9.699102 11.668809 1.157400 9.275800 32 H 3.324879 4.972653 6.094800 10.932448 2.140454 33 H 2.942204 2.741127 4.157984 9.409428 2.159143 34 H 4.035686 3.306805 3.916462 11.066611 2.190167 35 H 2.797671 5.293557 7.172883 9.316438 2.829173 36 H 4.062842 5.510830 6.985827 11.062294 2.770181 37 H 3.261280 6.391715 7.983989 10.148690 3.500212 38 H 3.784060 1.939806 4.072520 9.690496 1.941868 39 H 5.282670 3.548954 4.967006 11.523150 2.715731 40 H 7.563199 6.042949 5.765332 15.034478 4.718870 41 H 7.581088 5.292761 5.851850 13.992431 4.713374 42 H 6.379592 3.226035 2.149272 12.817472 4.014340 43 H 3.352544 7.361483 8.692464 7.729979 5.837265 44 H 7.103879 2.100480 2.149640 11.860916 4.965091 45 H 4.101219 8.326396 9.935264 5.628003 7.129993 46 H 2.454023 5.721470 7.863089 5.646252 4.806305 47 H 5.841598 9.707254 11.461675 3.487490 8.911009 48 H 4.846239 7.608578 9.739082 3.488770 7.206346 11 12 13 14 15 11 C 0.000000 12 C 2.545926 0.000000 13 C 2.525975 2.529407 0.000000 14 C 1.531730 3.904572 3.077449 0.000000 15 C 1.508093 2.906662 3.876411 2.488317 0.000000 16 C 3.152102 3.094408 1.391836 3.826137 4.481352 17 C 3.570823 3.638763 1.393737 3.636243 4.924190 18 C 3.676772 4.439832 5.910786 4.281081 2.220060 19 C 4.429760 4.394287 2.446939 4.845774 5.816497 20 C 4.740806 4.799580 2.435447 4.690078 6.171805 21 C 4.905700 2.534565 3.626713 6.127238 5.434200 22 C 3.916069 4.587086 6.197968 4.752938 2.437106 23 C 5.062634 5.077394 2.789307 5.184114 6.521047 24 C 4.943257 5.554288 7.045648 5.336189 3.586036 25 C 5.646687 3.482007 4.225304 6.575062 6.158394 26 C 6.168295 6.701630 8.340668 6.598378 4.727356 27 C 5.221190 5.781525 7.050586 5.391658 4.120977 28 C 7.358522 7.821488 9.440973 7.675079 5.973780 29 C 6.581709 7.046381 8.318413 6.661427 5.504834 30 C 7.539509 7.975204 9.434664 7.705675 6.302111 31 C 8.918582 9.299106 10.737067 9.016982 7.717664 32 H 1.092649 2.821145 2.630080 2.150250 2.108212 33 H 2.801749 1.090910 3.464379 4.148396 2.583442 34 H 2.762295 1.088480 2.831335 4.234647 3.116946 35 H 2.164946 4.180251 3.548687 1.089588 2.744959 36 H 2.173366 4.243965 2.709180 1.091615 3.443754 37 H 2.164376 4.701952 4.017284 1.092092 2.717495 38 H 3.225665 2.419908 2.734645 3.778231 3.761118 39 H 3.764891 3.875866 2.128102 3.649442 4.958900 40 H 5.137250 5.075896 3.422163 5.620187 6.451226 41 H 5.626637 5.708870 3.420758 5.398246 7.033541 42 H 5.095872 2.873122 3.939920 6.406039 5.613315 43 H 4.950169 5.467121 7.200139 5.792076 3.496221 44 H 6.495366 4.465568 5.021464 7.290957 6.999221 45 H 6.352067 6.890264 8.610630 6.895175 4.854678 46 H 4.569038 5.167755 6.200547 4.642849 3.713368 47 H 8.296957 8.730418 10.426545 8.644827 6.869486 48 H 7.044332 7.466634 8.562866 6.996570 6.135025 16 17 18 19 20 16 C 0.000000 17 C 2.366741 0.000000 18 C 6.632705 6.827064 0.000000 19 C 1.381733 2.781369 7.989837 0.000000 20 C 2.750525 1.389650 8.157850 2.421296 0.000000 21 C 3.756371 4.307929 6.812266 4.513236 4.987730 22 C 6.652512 7.302999 1.365169 7.999764 8.562719 23 C 2.360175 2.382256 8.642790 1.383970 1.382870 24 C 7.907115 7.806806 1.474512 9.257825 9.173443 25 C 4.881095 4.332997 7.258846 5.547753 5.056941 26 C 9.119126 9.163780 2.508817 10.482325 10.525878 27 C 8.099237 7.582281 2.482628 9.403729 8.954948 28 C 10.311667 10.156136 3.777562 11.668596 11.532487 29 C 9.418251 8.749321 3.760779 10.706268 10.112604 30 C 10.449542 9.974448 4.269032 11.774152 11.348987 31 C 11.798655 11.195525 5.702904 13.109392 12.561196 32 H 2.730341 3.847587 4.308653 3.954278 4.808150 33 H 4.129844 4.489125 3.619335 5.458442 5.740910 34 H 2.887135 4.124271 4.768157 4.159328 5.113329 35 H 4.558627 3.853239 4.094657 5.581046 5.005188 36 H 3.372332 3.011602 5.346959 4.155247 3.854394 37 H 4.539909 4.635770 4.298281 5.501187 5.579610 38 H 4.019123 2.902385 4.940796 5.074787 4.221346 39 H 3.346613 1.082522 6.629127 3.863834 2.146002 40 H 2.150236 3.863656 8.634432 1.082344 3.406706 41 H 3.833488 2.163875 8.932971 3.394920 1.083079 42 H 3.694760 4.805347 7.076538 4.379499 5.365756 43 H 7.571961 8.342280 2.208860 8.907479 9.588344 44 H 5.765504 4.880999 7.971187 6.327477 5.510352 45 H 9.244300 9.555586 2.738088 10.607779 10.890104 46 H 7.333758 6.620090 2.669133 8.595365 7.983075 47 H 11.244297 11.186936 4.651739 12.609007 12.561325 48 H 9.754113 8.828120 4.627742 10.989323 10.160353 21 22 23 24 25 21 C 0.000000 22 C 6.878276 0.000000 23 C 5.054548 8.841354 0.000000 24 C 7.794536 2.536563 9.798727 0.000000 25 C 2.090506 7.685727 5.599096 7.940160 0.000000 26 C 8.859970 3.024872 11.097654 1.399294 9.082878 27 C 7.918126 3.767437 9.755310 1.398574 7.703886 28 C 9.884805 4.405960 12.201137 2.419672 9.894440 29 C 9.047411 4.948464 10.989117 2.419648 8.640758 30 C 9.972687 5.208793 12.155599 2.794683 9.696199 31 C 11.196992 6.619028 13.430644 4.228572 10.768997 32 H 4.946249 4.216098 4.823872 5.691017 6.037176 33 H 3.197106 3.838851 6.118400 4.633471 3.874019 34 H 2.646185 4.602160 5.099225 6.026631 4.138399 35 H 6.404352 4.860518 5.738837 4.898753 6.526211 36 H 6.157415 5.777845 4.331243 6.398370 6.580381 37 H 7.007126 4.626704 5.937050 5.363428 7.593228 38 H 3.696627 5.684663 5.121175 5.621319 3.160002 39 H 4.696428 7.294753 3.367819 7.439152 4.281615 40 H 5.019461 8.493483 2.159841 9.966896 6.292150 41 H 5.773960 9.439484 2.139966 9.853365 5.525297 42 H 1.080607 6.935832 5.157692 8.175081 3.149381 43 H 7.616946 1.079284 9.812206 2.940883 8.494628 44 H 3.134930 8.511193 6.185385 8.512371 1.080674 45 H 9.037852 2.728559 11.339968 2.159787 9.488730 46 H 7.289536 4.030040 8.849690 2.142387 6.962118 47 H 10.751753 5.066409 13.191547 3.402108 10.823762 48 H 9.350422 5.888796 11.141136 3.402256 8.710596 26 27 28 29 30 26 C 0.000000 27 C 2.409096 0.000000 28 C 1.383326 2.783422 0.000000 29 C 2.783113 1.384307 2.420673 0.000000 30 C 2.406392 2.406527 1.398455 1.397400 0.000000 31 C 3.717226 3.718234 2.452686 2.452911 1.433890 32 H 6.806470 6.140975 8.072951 7.518405 8.387568 33 H 5.731373 4.907467 6.821629 6.143479 7.002079 34 H 7.065365 6.461788 8.276773 7.766568 8.589610 35 H 6.221066 4.702850 7.163605 5.886993 7.023436 36 H 7.678882 6.376313 8.739087 7.614645 8.714306 37 H 6.502466 5.575295 7.604181 6.824617 7.747860 38 H 6.955516 5.248695 7.801944 6.320816 7.528679 39 H 8.825950 7.035568 9.710583 8.110073 9.395189 40 H 11.131922 10.221919 12.367190 11.551807 12.563046 41 H 11.230635 9.506769 12.165589 10.587599 11.876166 42 H 9.169838 8.462941 10.275216 9.647896 10.495838 43 H 2.914704 4.307679 4.247829 5.306570 5.284842 44 H 9.655398 8.125451 10.355838 8.940466 10.030761 45 H 1.083824 3.397178 2.129549 3.866840 3.382742 46 H 3.386349 1.082621 3.865974 2.145362 3.391639 47 H 2.144814 3.867179 1.083767 3.402331 2.154758 48 H 3.866979 2.146000 3.402355 1.083873 2.153507 31 32 33 34 35 31 C 0.000000 32 H 9.792729 0.000000 33 H 8.320599 3.267255 0.000000 34 H 9.953117 2.610188 1.777534 0.000000 35 H 8.270397 3.056833 4.251789 4.737671 0.000000 36 H 9.998604 2.499332 4.718216 4.534845 1.773730 37 H 9.063273 2.475765 4.855792 4.875479 1.772329 38 H 8.695946 4.038480 2.601352 3.469611 3.475926 39 H 10.547035 4.309901 4.530804 4.586191 3.548867 40 H 13.925202 4.478158 6.133269 4.636608 6.450154 41 H 13.025921 5.787658 6.596361 6.114399 5.569198 42 H 11.766697 4.909123 3.578249 2.545835 6.838813 43 H 6.624207 5.150075 4.681385 5.386660 5.914951 44 H 11.005826 6.968570 4.770514 5.190509 7.124271 45 H 4.580301 6.835686 5.943464 7.091544 6.677565 46 H 4.595486 5.574255 4.408925 5.949125 3.857670 47 H 2.673030 8.949669 7.714424 9.119738 8.178419 48 H 2.673234 8.047064 6.625023 8.284139 6.109576 36 37 38 39 40 36 H 0.000000 37 H 1.770016 0.000000 38 H 3.979266 4.813237 0.000000 39 H 3.160093 4.705155 2.417207 0.000000 40 H 4.959337 6.146195 6.051775 4.946087 0.000000 41 H 4.521516 6.286379 4.771969 2.498087 4.292561 42 H 6.427027 7.183561 4.526483 5.367459 4.665890 43 H 6.812322 5.585948 6.680168 8.355208 9.332911 44 H 7.263053 8.340592 3.683783 4.665092 7.106549 45 H 7.981441 6.701890 7.486927 9.329630 11.167974 46 H 5.554342 4.976285 4.327092 6.016572 9.466863 47 H 9.720463 8.511254 8.835317 10.768075 13.269272 48 H 7.865239 7.245418 6.397029 8.082168 11.893403 41 42 43 44 45 41 H 0.000000 42 H 6.240728 0.000000 43 H 10.484025 7.601409 0.000000 44 H 5.789345 4.164934 9.322523 0.000000 45 H 11.665251 9.224135 2.255766 10.143889 0.000000 46 H 8.488968 7.901976 4.777447 7.357323 4.288289 47 H 13.215858 11.093684 4.698092 11.293040 2.452824 48 H 10.532197 10.042735 6.326785 8.889198 4.950682 46 47 48 46 H 0.000000 47 H 4.949737 0.000000 48 H 2.478152 4.296852 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748237 0.0627511 0.0596110 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6269307396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000078 0.000128 -0.000203 Rot= 1.000000 -0.000018 -0.000010 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1460 489. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3073 1960. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503065 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000032709 -0.000019699 0.000078379 2 9 0.000007977 0.000008167 0.000003670 3 9 0.000022477 0.000001486 -0.000001333 4 8 -0.000014155 -0.000056777 -0.000002635 5 7 0.000010610 -0.000062831 -0.000062091 6 7 -0.000024753 0.000003024 -0.000048334 7 7 -0.000039055 -0.000003472 0.000049193 8 7 -0.000076158 0.000037992 0.000021277 9 7 0.000059508 0.000012590 -0.000019729 10 6 0.000035812 0.000048021 -0.000073544 11 6 -0.000016011 -0.000030254 0.000044127 12 6 0.000004295 -0.000011667 0.000052593 13 6 0.000001992 -0.000027728 0.000095720 14 6 -0.000001164 0.000014088 0.000007470 15 6 0.000005122 0.000025319 -0.000072394 16 6 0.000003330 0.000012647 -0.000051251 17 6 -0.000031245 -0.000004611 -0.000034855 18 6 0.000029146 -0.000007761 0.000029524 19 6 0.000026306 -0.000004806 0.000017172 20 6 0.000050442 0.000022453 -0.000012659 21 6 0.000012097 0.000066467 0.000013577 22 6 -0.000027717 -0.000004883 -0.000029834 23 6 -0.000057840 -0.000007862 0.000011798 24 6 -0.000024654 0.000006934 0.000005443 25 6 0.000045763 -0.000000155 0.000012537 26 6 -0.000005410 -0.000019046 0.000041727 27 6 0.000019189 0.000001065 -0.000019396 28 6 0.000055905 0.000003015 0.000012496 29 6 -0.000026018 0.000013656 -0.000048496 30 6 0.000011222 -0.000005718 0.000012997 31 6 -0.000095654 -0.000013327 0.000026262 32 1 -0.000004728 0.000018546 -0.000022702 33 1 -0.000001288 -0.000009415 0.000014907 34 1 -0.000001301 0.000001078 -0.000001224 35 1 0.000005934 -0.000003818 -0.000018486 36 1 0.000009414 0.000002455 0.000004495 37 1 -0.000001135 0.000009103 -0.000000404 38 1 0.000007022 0.000006924 -0.000003052 39 1 -0.000010711 -0.000000087 -0.000004225 40 1 -0.000003147 -0.000001386 0.000002279 41 1 -0.000003620 0.000003102 -0.000005758 42 1 0.000013833 -0.000023368 -0.000017461 43 1 -0.000007645 -0.000007473 0.000002759 44 1 -0.000000042 -0.000004650 0.000008295 45 1 0.000007304 0.000011129 -0.000023290 46 1 0.000009290 0.000005043 0.000000726 47 1 -0.000008685 -0.000003524 -0.000000091 48 1 -0.000004564 0.000000013 0.000003819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095720 RMS 0.000028553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066780 RMS 0.000017105 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= -1.26D-06 DEPred=-1.40D-06 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 6.91D-03 DXNew= 2.8037D-01 2.0743D-02 Trust test= 8.99D-01 RLast= 6.91D-03 DXMaxT set to 1.67D-01 ITU= 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00254 0.00351 0.00425 0.00659 0.00698 Eigenvalues --- 0.01014 0.01106 0.01262 0.01517 0.01521 Eigenvalues --- 0.01638 0.01700 0.01786 0.01810 0.02014 Eigenvalues --- 0.02118 0.02124 0.02174 0.02180 0.02197 Eigenvalues --- 0.02211 0.02211 0.02218 0.02227 0.02237 Eigenvalues --- 0.02242 0.02266 0.02271 0.02304 0.02308 Eigenvalues --- 0.02317 0.02417 0.02510 0.02524 0.02609 Eigenvalues --- 0.02779 0.02921 0.03854 0.04786 0.04919 Eigenvalues --- 0.05271 0.05589 0.05625 0.05683 0.05843 Eigenvalues --- 0.06608 0.07658 0.08492 0.09347 0.12806 Eigenvalues --- 0.14764 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16020 0.16059 0.16119 0.16142 0.17037 Eigenvalues --- 0.17593 0.18830 0.19699 0.21978 0.22334 Eigenvalues --- 0.22656 0.23015 0.23293 0.23646 0.24162 Eigenvalues --- 0.24212 0.24539 0.24872 0.24914 0.25000 Eigenvalues --- 0.25010 0.25105 0.25194 0.25869 0.26196 Eigenvalues --- 0.26991 0.27747 0.28908 0.29421 0.29804 Eigenvalues --- 0.31012 0.31707 0.32956 0.33742 0.34553 Eigenvalues --- 0.34626 0.34692 0.34752 0.34985 0.35258 Eigenvalues --- 0.35315 0.35517 0.35523 0.35565 0.35633 Eigenvalues --- 0.35672 0.35700 0.35757 0.35924 0.36121 Eigenvalues --- 0.36369 0.39960 0.40626 0.42154 0.42701 Eigenvalues --- 0.43239 0.43501 0.44611 0.46094 0.46588 Eigenvalues --- 0.47051 0.47126 0.47714 0.47858 0.47985 Eigenvalues --- 0.48317 0.48542 0.49162 0.50103 0.52332 Eigenvalues --- 0.52724 0.53552 0.55282 0.56041 0.61045 Eigenvalues --- 0.63190 0.66258 1.30324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.01582436D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94780 0.05153 0.38359 -0.21408 -0.14063 RFO-DIIS coefs: -0.05399 0.03062 -0.00889 0.00405 Iteration 1 RMS(Cart)= 0.00114216 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30108 0.00007 -0.00013 0.00022 0.00010 3.30117 R2 3.24373 -0.00003 0.00009 -0.00012 -0.00003 3.24370 R3 2.55991 0.00000 0.00000 0.00000 0.00000 2.55992 R4 2.53604 -0.00002 -0.00002 -0.00002 -0.00004 2.53600 R5 2.66185 -0.00001 0.00004 -0.00007 -0.00002 2.66182 R6 1.84484 0.00000 0.00004 -0.00001 0.00002 1.84487 R7 2.55775 -0.00005 0.00011 -0.00016 -0.00005 2.55770 R8 2.74457 0.00003 0.00009 -0.00003 0.00006 2.74463 R9 2.53252 0.00004 -0.00007 0.00011 0.00004 2.53256 R10 2.44605 0.00001 -0.00003 0.00004 0.00000 2.44606 R11 2.60836 0.00004 -0.00007 0.00010 0.00003 2.60839 R12 2.49386 0.00001 0.00000 0.00000 0.00000 2.49386 R13 2.49686 0.00002 0.00003 -0.00002 0.00001 2.49687 R14 2.55785 0.00002 -0.00009 0.00010 0.00001 2.55786 R15 2.18717 0.00006 -0.00004 0.00006 0.00002 2.18719 R16 2.94717 -0.00001 0.00007 -0.00006 0.00002 2.94718 R17 2.92115 0.00004 -0.00000 0.00008 0.00008 2.92123 R18 2.90052 -0.00001 -0.00011 0.00012 0.00001 2.90053 R19 2.89455 -0.00001 -0.00000 -0.00000 -0.00001 2.89454 R20 2.84988 -0.00001 0.00003 -0.00003 -0.00000 2.84988 R21 2.06481 -0.00002 0.00006 -0.00009 -0.00003 2.06478 R22 2.06152 -0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05693 -0.00000 0.00006 -0.00006 -0.00001 2.05692 R24 2.63019 -0.00005 -0.00000 -0.00003 -0.00003 2.63016 R25 2.63378 0.00004 -0.00009 0.00012 0.00003 2.63382 R26 2.05902 0.00001 -0.00004 0.00006 0.00001 2.05904 R27 2.06285 -0.00001 0.00003 -0.00006 -0.00002 2.06283 R28 2.06376 -0.00001 0.00002 -0.00003 -0.00002 2.06374 R29 2.61110 -0.00001 -0.00000 -0.00003 -0.00003 2.61106 R30 2.62606 -0.00003 0.00004 -0.00007 -0.00002 2.62604 R31 2.04567 -0.00000 0.00001 -0.00002 -0.00000 2.04567 R32 2.57980 -0.00000 0.00001 -0.00002 -0.00000 2.57979 R33 2.78642 -0.00000 0.00001 0.00001 0.00002 2.78644 R34 2.61532 0.00002 0.00001 0.00003 0.00004 2.61537 R35 2.04533 0.00000 -0.00001 0.00002 0.00001 2.04534 R36 2.61325 0.00003 -0.00004 0.00006 0.00003 2.61327 R37 2.04672 0.00001 -0.00002 0.00003 0.00002 2.04674 R38 2.04205 -0.00002 0.00004 -0.00006 -0.00002 2.04203 R39 2.03955 -0.00000 -0.00001 0.00001 -0.00000 2.03955 R40 2.64428 0.00003 -0.00005 0.00009 0.00004 2.64432 R41 2.64292 0.00002 -0.00006 0.00011 0.00005 2.64297 R42 2.04218 -0.00001 0.00003 -0.00004 -0.00001 2.04217 R43 2.61411 0.00002 -0.00002 0.00002 -0.00000 2.61410 R44 2.04813 -0.00002 0.00005 -0.00008 -0.00003 2.04810 R45 2.61596 -0.00002 0.00004 -0.00007 -0.00003 2.61593 R46 2.04586 -0.00001 0.00002 -0.00005 -0.00002 2.04583 R47 2.64270 0.00001 -0.00003 0.00007 0.00004 2.64273 R48 2.04802 -0.00001 0.00001 -0.00002 -0.00000 2.04802 R49 2.64070 0.00002 -0.00005 0.00007 0.00003 2.64073 R50 2.04822 -0.00000 0.00001 -0.00001 0.00000 2.04823 R51 2.70966 -0.00004 0.00007 -0.00012 -0.00006 2.70960 A1 1.56105 -0.00002 0.00005 -0.00009 -0.00003 1.56102 A2 1.87876 0.00002 0.00005 -0.00010 -0.00005 1.87871 A3 2.10121 0.00005 0.00018 0.00000 0.00018 2.10140 A4 1.90709 -0.00003 -0.00012 0.00005 -0.00008 1.90701 A5 2.27445 -0.00002 -0.00003 -0.00003 -0.00007 2.27438 A6 1.95763 -0.00003 0.00009 -0.00012 -0.00003 1.95759 A7 1.79597 0.00003 0.00028 -0.00023 0.00005 1.79602 A8 1.79416 -0.00006 0.00032 -0.00040 -0.00008 1.79408 A9 1.87237 -0.00002 0.00009 -0.00015 -0.00005 1.87231 A10 1.90302 0.00006 0.00010 0.00022 0.00032 1.90334 A11 1.92912 -0.00000 0.00004 0.00007 0.00011 1.92922 A12 1.92226 -0.00003 0.00015 -0.00033 -0.00018 1.92208 A13 1.90987 0.00001 -0.00018 0.00004 -0.00014 1.90973 A14 1.92649 -0.00002 -0.00018 0.00014 -0.00005 1.92644 A15 1.94301 0.00001 -0.00010 0.00011 0.00001 1.94302 A16 1.97248 -0.00000 0.00012 -0.00014 -0.00002 1.97246 A17 1.85493 -0.00001 0.00007 -0.00015 -0.00008 1.85485 A18 1.91780 -0.00002 0.00009 -0.00012 -0.00003 1.91777 A19 1.90043 0.00000 -0.00006 0.00011 0.00005 1.90048 A20 1.87156 0.00001 -0.00013 0.00020 0.00007 1.87163 A21 1.94775 0.00007 0.00018 0.00002 0.00020 1.94795 A22 1.89191 -0.00001 0.00008 0.00002 0.00010 1.89202 A23 1.87561 -0.00003 -0.00011 -0.00006 -0.00016 1.87545 A24 1.89748 -0.00001 -0.00003 0.00008 0.00005 1.89752 A25 1.94259 -0.00002 -0.00017 0.00004 -0.00013 1.94246 A26 1.90757 0.00000 0.00005 -0.00010 -0.00005 1.90752 A27 2.14061 -0.00001 -0.00019 0.00016 -0.00003 2.14057 A28 2.11196 0.00001 0.00011 -0.00007 0.00004 2.11200 A29 2.03061 -0.00000 0.00008 -0.00009 -0.00001 2.03061 A30 1.92368 0.00002 -0.00017 0.00023 0.00006 1.92374 A31 1.93324 -0.00000 -0.00000 -0.00002 -0.00002 1.93322 A32 1.92031 -0.00001 0.00007 -0.00012 -0.00005 1.92026 A33 1.89922 -0.00001 0.00002 -0.00001 0.00001 1.89923 A34 1.89640 -0.00000 0.00006 -0.00005 0.00001 1.89642 A35 1.89020 0.00000 0.00003 -0.00004 -0.00001 1.89019 A36 1.98285 0.00001 -0.00005 0.00007 0.00002 1.98287 A37 2.11039 -0.00001 0.00006 -0.00006 -0.00001 2.11038 A38 2.18962 0.00000 -0.00000 -0.00001 -0.00002 2.18960 A39 2.07790 -0.00002 -0.00007 0.00004 -0.00003 2.07787 A40 2.04411 0.00000 0.00012 -0.00011 0.00001 2.04413 A41 2.16117 0.00002 -0.00005 0.00007 0.00002 2.16119 A42 2.13085 0.00000 -0.00005 0.00005 0.00001 2.13085 A43 2.05868 0.00001 -0.00004 0.00007 0.00002 2.05870 A44 2.09363 -0.00001 0.00009 -0.00012 -0.00003 2.09361 A45 2.00002 0.00001 -0.00001 0.00002 0.00001 2.00002 A46 2.07483 0.00000 -0.00005 0.00008 0.00003 2.07485 A47 2.20833 -0.00001 0.00007 -0.00010 -0.00003 2.20829 A48 2.04484 -0.00000 0.00001 -0.00000 0.00001 2.04485 A49 2.11277 0.00000 0.00001 0.00001 0.00002 2.11279 A50 2.12557 -0.00000 -0.00002 -0.00001 -0.00003 2.12554 A51 2.06756 -0.00000 0.00001 -0.00001 -0.00000 2.06756 A52 2.12266 0.00000 0.00000 0.00000 0.00001 2.12267 A53 2.09297 0.00000 -0.00002 0.00001 -0.00001 2.09296 A54 1.92802 0.00005 -0.00011 0.00019 0.00009 1.92811 A55 2.14411 -0.00005 0.00012 -0.00024 -0.00012 2.14399 A56 2.21103 0.00000 -0.00001 0.00004 0.00003 2.21106 A57 1.92321 0.00003 -0.00008 0.00012 0.00004 1.92325 A58 2.11021 -0.00002 0.00008 -0.00013 -0.00004 2.11017 A59 2.24975 -0.00000 -0.00001 0.00001 0.00000 2.24975 A60 2.06838 0.00001 -0.00003 0.00005 0.00002 2.06840 A61 2.08346 -0.00000 0.00003 -0.00002 0.00001 2.08347 A62 2.13134 -0.00001 0.00000 -0.00002 -0.00002 2.13131 A63 2.12223 -0.00001 0.00007 -0.00010 -0.00003 2.12220 A64 2.08630 0.00000 -0.00005 0.00006 0.00001 2.08631 A65 2.07465 0.00000 -0.00002 0.00004 0.00002 2.07467 A66 1.99950 0.00002 -0.00036 0.00039 0.00002 1.99953 A67 2.12561 -0.00001 0.00019 -0.00022 -0.00003 2.12558 A68 2.15806 -0.00001 0.00017 -0.00016 0.00001 2.15808 A69 2.10863 -0.00000 0.00001 -0.00002 -0.00001 2.10862 A70 2.10026 0.00001 -0.00003 0.00007 0.00004 2.10030 A71 2.07427 -0.00000 0.00002 -0.00004 -0.00003 2.07424 A72 2.10827 0.00001 -0.00003 0.00004 0.00001 2.10827 A73 2.07453 0.00000 -0.00006 0.00006 0.00000 2.07453 A74 2.10039 -0.00001 0.00009 -0.00010 -0.00001 2.10038 A75 2.09050 -0.00002 0.00007 -0.00011 -0.00004 2.09046 A76 2.09936 0.00000 0.00003 -0.00003 0.00000 2.09937 A77 2.09331 0.00002 -0.00010 0.00014 0.00004 2.09335 A78 2.09079 -0.00002 0.00010 -0.00014 -0.00005 2.09075 A79 2.09972 0.00001 -0.00001 0.00001 0.00001 2.09973 A80 2.09267 0.00001 -0.00009 0.00013 0.00004 2.09271 A81 2.09353 0.00003 -0.00012 0.00019 0.00007 2.09359 A82 2.09403 -0.00001 0.00005 -0.00009 -0.00004 2.09398 A83 2.09563 -0.00002 0.00007 -0.00010 -0.00003 2.09561 A84 3.14133 -0.00002 0.00021 -0.00041 -0.00020 3.14114 A85 3.14095 0.00001 0.00007 0.00038 0.00045 3.14139 D1 0.00645 0.00000 0.00007 0.00003 0.00010 0.00656 D2 3.12168 0.00000 0.00002 -0.00004 -0.00003 3.12165 D3 -0.00449 -0.00000 0.00010 -0.00017 -0.00007 -0.00456 D4 3.13118 -0.00000 0.00009 -0.00003 0.00006 3.13125 D5 -2.81306 0.00001 -0.00129 0.00047 -0.00081 -2.81387 D6 -0.73164 -0.00001 -0.00100 0.00012 -0.00089 -0.73253 D7 1.38902 0.00001 -0.00114 0.00047 -0.00067 1.38835 D8 3.11321 0.00002 0.00063 0.00050 0.00113 3.11435 D9 0.00019 0.00000 -0.00002 0.00001 -0.00001 0.00018 D10 -0.98072 -0.00002 0.00087 -0.00049 0.00037 -0.98034 D11 1.10839 0.00000 0.00099 -0.00037 0.00062 1.10901 D12 -3.11502 -0.00001 0.00103 -0.00051 0.00053 -3.11450 D13 2.12550 -0.00000 0.00167 0.00013 0.00179 2.12729 D14 -2.06858 0.00002 0.00179 0.00024 0.00204 -2.06654 D15 -0.00881 0.00000 0.00184 0.00011 0.00195 -0.00686 D16 -0.00485 0.00001 0.00009 0.00020 0.00028 -0.00457 D17 -3.14044 -0.00000 -0.00001 -0.00006 -0.00007 -3.14051 D18 -3.11412 -0.00001 -0.00065 -0.00037 -0.00102 -3.11513 D19 0.03348 -0.00002 -0.00074 -0.00063 -0.00137 0.03211 D20 -0.00648 -0.00000 -0.00022 0.00011 -0.00011 -0.00659 D21 -3.12030 0.00000 -0.00016 0.00020 0.00003 -3.12027 D22 0.00294 0.00000 0.00031 -0.00025 0.00005 0.00299 D23 -3.13360 0.00000 0.00005 -0.00003 0.00002 -3.13358 D24 0.00455 -0.00001 -0.00006 -0.00021 -0.00027 0.00428 D25 -3.14056 0.00000 0.00004 0.00011 0.00016 -3.14040 D26 0.00709 -0.00001 -0.00011 -0.00031 -0.00042 0.00667 D27 -3.14080 -0.00000 -0.00001 -0.00003 -0.00005 -3.14084 D28 -0.00736 0.00002 0.00011 0.00033 0.00043 -0.00693 D29 3.13781 0.00000 0.00000 -0.00000 0.00000 3.13782 D30 -0.91051 0.00002 -0.00005 0.00005 0.00000 -0.91051 D31 1.25768 0.00001 0.00008 -0.00013 -0.00005 1.25763 D32 -2.97743 0.00002 0.00003 -0.00005 -0.00002 -2.97745 D33 -2.97953 -0.00002 -0.00030 0.00005 -0.00025 -2.97978 D34 -0.81133 -0.00003 -0.00017 -0.00012 -0.00030 -0.81163 D35 1.23674 -0.00002 -0.00022 -0.00004 -0.00027 1.23648 D36 1.18291 0.00001 -0.00005 0.00007 0.00002 1.18293 D37 -2.93208 -0.00000 0.00008 -0.00011 -0.00003 -2.93211 D38 -0.88400 0.00001 0.00003 -0.00003 -0.00000 -0.88400 D39 1.16961 0.00002 -0.00007 0.00021 0.00014 1.16975 D40 -0.91620 0.00000 -0.00026 0.00012 -0.00014 -0.91634 D41 -3.01823 0.00001 -0.00019 0.00017 -0.00002 -3.01826 D42 -3.06346 0.00001 0.00019 -0.00004 0.00016 -3.06330 D43 1.13391 -0.00001 -0.00000 -0.00012 -0.00012 1.13379 D44 -0.96812 0.00001 0.00007 -0.00007 -0.00001 -0.96813 D45 -0.95264 -0.00000 -0.00006 -0.00011 -0.00017 -0.95281 D46 -3.03846 -0.00002 -0.00025 -0.00019 -0.00045 -3.03891 D47 1.14269 -0.00001 -0.00018 -0.00015 -0.00033 1.14236 D48 -3.09336 -0.00002 0.00050 -0.00024 0.00026 -3.09310 D49 0.05307 -0.00002 0.00048 -0.00015 0.00034 0.05341 D50 1.13156 -0.00000 0.00047 -0.00012 0.00035 1.13191 D51 -2.00520 -0.00000 0.00045 -0.00003 0.00042 -2.00477 D52 -0.98663 0.00004 0.00053 0.00017 0.00070 -0.98594 D53 2.15980 0.00004 0.00051 0.00026 0.00077 2.16057 D54 1.12545 0.00000 0.00034 -0.00023 0.00011 1.12557 D55 -0.97736 -0.00000 0.00043 -0.00035 0.00008 -0.97728 D56 -3.06673 0.00000 0.00035 -0.00021 0.00013 -3.06659 D57 -1.07331 0.00000 0.00019 -0.00004 0.00016 -1.07315 D58 3.10706 0.00000 0.00029 -0.00016 0.00012 3.10719 D59 1.01770 0.00001 0.00020 -0.00003 0.00018 1.01788 D60 -3.11836 -0.00000 0.00034 -0.00028 0.00006 -3.11830 D61 1.06202 -0.00001 0.00043 -0.00041 0.00002 1.06204 D62 -1.02735 -0.00000 0.00034 -0.00027 0.00007 -1.02727 D63 1.94483 -0.00000 -0.00027 0.00004 -0.00024 1.94459 D64 -1.22643 -0.00001 -0.00034 -0.00004 -0.00038 -1.22681 D65 -2.15644 0.00000 -0.00025 -0.00001 -0.00026 -2.15670 D66 0.95549 -0.00000 -0.00031 -0.00010 -0.00041 0.95508 D67 -0.09345 0.00000 -0.00034 0.00017 -0.00017 -0.09363 D68 3.01848 0.00000 -0.00041 0.00009 -0.00032 3.01815 D69 -0.00027 0.00001 -0.00004 0.00008 0.00004 -0.00023 D70 -3.14105 0.00000 -0.00007 0.00012 0.00006 -3.14100 D71 3.13670 0.00001 -0.00002 -0.00001 -0.00003 3.13667 D72 -0.00409 0.00000 -0.00005 0.00004 -0.00001 -0.00410 D73 3.14047 -0.00000 -0.00001 -0.00001 -0.00002 3.14044 D74 0.00720 0.00000 0.00005 -0.00008 -0.00003 0.00717 D75 0.00342 -0.00000 -0.00003 0.00007 0.00005 0.00346 D76 -3.12985 0.00000 0.00003 0.00000 0.00004 -3.12981 D77 -3.13913 -0.00001 0.00004 -0.00005 -0.00000 -3.13913 D78 0.00260 -0.00000 0.00001 -0.00001 0.00000 0.00260 D79 0.00167 -0.00000 0.00007 -0.00009 -0.00002 0.00165 D80 -3.13978 -0.00000 0.00003 -0.00005 -0.00001 -3.13980 D81 -0.00046 -0.00000 0.00008 -0.00012 -0.00005 -0.00051 D82 -3.14097 0.00000 -0.00001 0.00002 0.00001 -3.14096 D83 3.13264 -0.00000 0.00002 -0.00005 -0.00004 3.13260 D84 -0.00787 0.00000 -0.00007 0.00009 0.00002 -0.00785 D85 0.00197 0.00000 -0.00025 0.00027 0.00003 0.00199 D86 -3.13310 -0.00000 -0.00024 0.00012 -0.00012 -3.13322 D87 3.13805 0.00000 0.00003 0.00003 0.00006 3.13811 D88 0.00298 -0.00000 0.00004 -0.00012 -0.00009 0.00289 D89 -3.02567 -0.00000 -0.00041 -0.00048 -0.00088 -3.02655 D90 0.11680 -0.00001 -0.00032 -0.00065 -0.00097 0.11584 D91 0.12165 -0.00000 -0.00069 -0.00022 -0.00092 0.12073 D92 -3.01907 -0.00001 -0.00060 -0.00040 -0.00100 -3.02007 D93 -3.14142 -0.00000 0.00008 -0.00013 -0.00004 -3.14147 D94 0.00160 -0.00000 -0.00001 0.00003 0.00002 0.00162 D95 0.00003 -0.00000 0.00012 -0.00017 -0.00005 -0.00002 D96 -3.14013 -0.00000 0.00002 -0.00000 0.00001 -3.14012 D97 3.14086 0.00000 -0.00015 0.00023 0.00008 3.14093 D98 -0.00217 0.00000 -0.00006 0.00007 0.00001 -0.00216 D99 -0.00180 0.00000 -0.00007 0.00009 0.00002 -0.00178 D100 3.13835 -0.00000 0.00003 -0.00007 -0.00004 3.13831 D101 -3.13530 -0.00000 0.00006 -0.00017 -0.00011 -3.13541 D102 0.01404 -0.00000 0.00005 -0.00022 -0.00017 0.01387 D103 0.00541 0.00000 -0.00004 0.00001 -0.00002 0.00539 D104 -3.12843 -0.00000 -0.00004 -0.00004 -0.00008 -3.12852 D105 3.13645 0.00000 -0.00007 0.00017 0.00010 3.13655 D106 -0.00340 0.00000 -0.00006 0.00017 0.00011 -0.00330 D107 -0.00429 -0.00000 0.00002 -0.00000 0.00002 -0.00427 D108 3.13905 0.00000 0.00003 -0.00000 0.00002 3.13907 D109 -0.00292 -0.00000 0.00003 -0.00001 0.00002 -0.00290 D110 -3.14074 -0.00000 -0.00000 -0.00000 -0.00001 -3.14074 D111 3.13104 0.00000 0.00004 0.00004 0.00008 3.13112 D112 -0.00678 0.00000 0.00000 0.00005 0.00005 -0.00672 D113 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 D114 -3.13965 -0.00000 0.00001 -0.00002 -0.00001 -3.13966 D115 3.14052 -0.00000 -0.00001 -0.00000 -0.00001 3.14051 D116 0.00017 -0.00000 -0.00000 -0.00001 -0.00002 0.00016 D117 -0.00077 0.00000 -0.00001 0.00001 -0.00000 -0.00077 D118 -3.14093 0.00000 -0.00005 0.00004 -0.00001 -3.14093 D119 3.13706 -0.00000 0.00002 -0.00000 0.00002 3.13708 D120 -0.00310 0.00000 -0.00001 0.00003 0.00002 -0.00308 D121 0.00188 0.00000 -0.00000 0.00000 -0.00000 0.00187 D122 -3.14115 -0.00000 0.00003 -0.00003 -0.00000 -3.14115 D123 -3.14096 0.00000 -0.00001 0.00001 0.00000 -3.14096 D124 -0.00081 -0.00000 0.00003 -0.00002 0.00001 -0.00080 Item Value Threshold Converged? Maximum Force 0.000067 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.005482 0.000006 NO RMS Displacement 0.001142 0.000004 NO Predicted change in Energy=-2.252621D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747096 -1.742986 2.565467 2 9 0 -3.543288 -1.091217 1.743854 3 9 0 -7.012506 -1.093902 -1.393153 4 8 0 -0.864725 0.256934 -1.279336 5 7 0 -2.113894 2.041262 0.696141 6 7 0 1.541108 -1.028676 0.242173 7 7 0 -1.824165 2.732384 -0.430937 8 7 0 -3.466528 3.759010 0.712557 9 7 0 8.629691 0.992885 -1.644841 10 6 0 -1.553815 -0.222790 -0.148360 11 6 0 -0.891197 -1.574628 0.258787 12 6 0 -1.416556 0.803797 0.999215 13 6 0 -3.033736 -0.459247 -0.479752 14 6 0 -0.806968 -2.534600 -0.931820 15 6 0 0.474411 -1.400044 0.874399 16 6 0 -3.958339 -0.879704 0.471820 17 6 0 -3.520289 -0.264779 -1.771263 18 6 0 2.646736 -0.984829 1.067332 19 6 0 -5.295021 -1.100578 0.200473 20 6 0 -4.855133 -0.473421 -2.096467 21 6 0 -3.095631 2.668010 1.359050 22 6 0 2.403004 -1.338815 2.363083 23 6 0 -5.719376 -0.887634 -1.099532 24 6 0 3.942712 -0.569064 0.500058 25 6 0 -2.662890 3.749823 -0.376574 26 6 0 5.124392 -0.633805 1.246731 27 6 0 3.999965 -0.096631 -0.815090 28 6 0 6.330474 -0.232678 0.700791 29 6 0 5.201687 0.306130 -1.371780 30 6 0 6.374219 0.240767 -0.614376 31 6 0 7.622147 0.656917 -1.184860 32 1 0 -1.536908 -2.014324 1.022706 33 1 0 -0.358985 1.030394 1.141650 34 1 0 -1.829473 0.415489 1.928460 35 1 0 -0.148147 -2.127294 -1.698157 36 1 0 -1.794408 -2.698667 -1.367296 37 1 0 -0.410807 -3.499122 -0.607163 38 1 0 -1.055529 1.211015 -1.359405 39 1 0 -2.821031 0.051540 -2.534696 40 1 0 -5.975869 -1.426102 0.976333 41 1 0 -5.224992 -0.320514 -3.102897 42 1 0 -3.497697 2.303132 2.293338 43 1 0 3.089081 -1.378837 3.195277 44 1 0 -2.689935 4.507064 -1.147094 45 1 0 5.109404 -1.007446 2.263984 46 1 0 3.086037 -0.048824 -1.393441 47 1 0 7.240641 -0.287220 1.286596 48 1 0 5.236629 0.672649 -2.391205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416700 0.000000 3 F 8.735182 4.677211 0.000000 4 O 4.623869 4.258156 6.295469 0.000000 5 N 5.099037 3.599069 6.179871 2.940537 0.000000 6 N 2.557028 5.301890 8.708781 3.123430 4.794752 7 N 5.968146 4.722820 6.518068 2.787141 1.353477 8 N 7.173553 4.959251 6.368574 4.795994 2.186446 9 N 9.345962 12.806567 15.782787 9.529908 11.045538 10 C 3.869115 2.879695 5.666185 1.408577 2.480484 11 C 2.834277 3.077775 6.358493 2.391891 3.841995 12 C 3.690615 2.944241 6.374900 2.407357 1.452396 13 C 5.021557 2.367162 4.131307 2.420096 2.912281 14 C 3.908041 4.090236 6.387264 2.813675 5.029595 15 C 1.746906 4.122285 7.828757 3.029428 4.309720 16 C 5.222043 1.354650 3.584961 3.732150 3.461841 17 C 6.261222 3.611036 3.609154 2.750673 3.658395 18 C 2.535319 6.227792 9.968292 4.402179 5.653194 19 C 6.520205 2.334670 2.342956 4.864175 4.498491 20 C 7.397999 4.104957 2.352425 4.138173 4.651524 21 C 5.973180 3.805294 6.088392 4.213230 1.340175 22 C 1.716492 5.983572 10.140075 5.147007 5.882685 23 C 7.481919 3.586315 1.341993 4.990992 4.980198 24 C 3.981956 7.606567 11.129982 5.192299 6.598085 25 C 7.103138 5.357890 6.588950 4.030962 2.090765 26 C 4.704261 8.693965 12.429199 6.560789 7.736402 27 C 4.971902 8.027332 11.072634 4.899565 6.650841 28 C 6.077184 9.965754 13.533715 7.478737 8.745180 29 C 6.288416 9.387989 12.294188 6.067315 7.797737 30 C 6.761005 10.280680 13.475616 7.269438 8.775380 31 C 8.190898 11.674771 14.740482 8.496817 10.012246 32 H 2.769551 2.323304 6.055223 3.303005 4.109420 33 H 3.307916 3.873457 7.430155 2.591368 2.073653 34 H 3.421038 2.289411 6.338391 3.353481 2.059767 35 H 4.373516 4.944480 6.948407 2.524567 5.193620 36 H 4.779037 3.914298 5.459348 3.099617 5.179456 37 H 3.806617 4.597578 7.070028 3.842632 5.940956 38 H 5.232610 4.595589 6.387438 0.976262 2.456567 39 H 6.477925 4.487041 4.492618 2.333506 3.859708 40 H 6.915492 2.572681 2.607573 5.834762 5.197689 41 H 8.355813 5.187785 2.591632 4.761382 5.448817 42 H 5.870553 3.438839 6.122413 4.887071 2.129442 43 H 2.452379 6.795416 11.098511 6.191163 6.709226 44 H 8.041108 6.358187 7.079264 4.627363 3.132015 45 H 4.434145 8.668716 12.661866 7.060028 7.995548 46 H 4.900386 7.407911 10.152475 3.964218 5.981145 47 H 6.776496 10.823522 14.525288 8.519217 9.658043 48 H 7.110542 9.863918 12.416043 6.215753 8.089190 6 7 8 9 10 6 N 0.000000 7 N 5.091533 0.000000 8 N 6.944034 2.249199 0.000000 9 N 7.608912 10.666889 12.630411 0.000000 10 C 3.221881 2.980938 4.500486 10.364416 0.000000 11 C 2.492879 4.460549 5.940196 10.043069 1.559583 12 C 3.560737 2.435349 3.608024 10.390085 1.545848 13 C 4.666329 3.413496 4.404839 11.811082 1.534894 14 C 3.026471 5.387643 7.027572 10.099608 2.552657 15 C 1.294398 4.905539 6.494076 8.864608 2.558450 16 C 5.506255 4.291486 4.670921 12.901370 2.568636 17 C 5.500473 3.695442 4.728967 12.215552 2.550019 18 C 1.380298 6.004285 7.746087 6.860247 4.438834 19 C 6.836635 5.209330 5.217396 14.201598 3.858603 20 C 6.832967 4.715712 5.266148 13.571827 3.841436 21 C 6.034256 2.196548 1.321286 12.219353 3.606411 22 C 2.310262 6.500013 7.947544 7.763499 4.817600 23 C 7.384761 5.359498 5.472686 14.482038 4.324193 24 C 2.458750 6.709932 8.583368 5.385912 5.545464 25 C 6.394568 1.319696 1.353560 11.693229 4.130833 26 C 3.742324 7.901155 9.663647 4.826431 6.834740 27 C 2.834165 6.486247 8.540972 4.828032 5.595081 28 C 4.876676 8.750459 10.578987 3.505766 7.929891 29 C 4.217391 7.492295 9.560585 3.506766 6.885734 30 C 5.069923 8.570607 10.534661 2.591273 7.955236 31 C 6.469674 9.700967 11.669699 1.157412 9.276125 32 H 3.324893 4.972608 6.095163 10.932468 2.140391 33 H 2.942649 2.741633 4.157678 9.410751 2.159217 34 H 4.036087 3.306779 3.916312 11.067791 2.190107 35 H 2.797396 5.294464 7.174383 9.316051 2.829296 36 H 4.062626 5.511258 6.987372 11.061936 2.770137 37 H 3.261050 6.392207 7.984959 10.148178 3.500189 38 H 3.784678 1.940984 4.074092 9.691880 1.941833 39 H 5.282624 3.550558 4.970579 11.523758 2.715822 40 H 7.563193 6.042356 5.766434 15.034774 4.718840 41 H 7.580969 5.293882 5.855972 13.992970 4.713425 42 H 6.379481 3.225933 2.149283 12.817938 4.015077 43 H 3.352560 7.361492 8.691224 7.729823 5.837195 44 H 7.104661 2.100459 2.149648 11.863016 4.965858 45 H 4.101330 8.326062 9.933410 5.627847 7.129768 46 H 2.454006 5.724650 7.865808 5.646279 4.807153 47 H 5.841682 9.707658 11.460583 3.487327 8.910988 48 H 4.846242 7.611831 9.741863 3.488908 7.207101 11 12 13 14 15 11 C 0.000000 12 C 2.545808 0.000000 13 C 2.525864 2.529406 0.000000 14 C 1.531726 3.904534 3.077329 0.000000 15 C 1.508092 2.906587 3.876328 2.488288 0.000000 16 C 3.152089 3.094024 1.391820 3.826228 4.481305 17 C 3.570565 3.639106 1.393755 3.635776 4.924021 18 C 3.676761 4.440063 5.910793 4.280943 2.220050 19 C 4.429649 4.393988 2.446921 4.845733 5.816374 20 C 4.740534 4.799827 2.435457 4.689616 6.171605 21 C 4.906127 2.534574 3.628328 6.128068 5.434073 22 C 3.916047 4.586934 6.197862 4.752915 2.437088 23 C 5.062440 5.077395 2.789319 5.183857 6.520887 24 C 4.943283 5.554787 7.045773 5.336016 3.586052 25 C 5.647332 3.482128 4.226636 6.576224 6.158630 26 C 6.168346 6.701639 8.340640 6.598495 4.727375 27 C 5.221221 5.782834 7.051021 5.391097 4.121018 28 C 7.358582 7.821752 9.441052 7.675112 5.973806 29 C 6.581735 7.047725 8.318877 6.660875 5.504860 30 C 7.539518 7.976017 9.434923 7.705380 6.302098 31 C 8.918572 9.299995 10.737357 9.016639 7.717626 32 H 1.092633 2.820788 2.629855 2.150272 2.108255 33 H 2.801578 1.090913 3.464430 4.148392 2.583215 34 H 2.762017 1.088477 2.831059 4.234353 3.116904 35 H 2.164992 4.180427 3.548735 1.089594 2.744907 36 H 2.173338 4.243866 2.708998 1.091602 3.443713 37 H 2.164329 4.701818 4.017068 1.092084 2.717492 38 H 3.225733 2.420590 2.734387 3.778127 3.761412 39 H 3.764601 3.876463 2.128131 3.648805 4.958725 40 H 5.137200 5.075462 3.422154 5.620263 6.451138 41 H 5.626322 5.709254 3.420780 5.397656 7.033311 42 H 5.096103 2.872962 3.941576 6.406662 5.612891 43 H 4.950144 5.466932 7.200027 5.792057 3.496202 44 H 6.496071 4.465682 5.022727 7.292252 6.999531 45 H 6.352143 6.889731 8.610421 6.895566 4.854714 46 H 4.569061 5.169633 6.201201 4.641946 3.713419 47 H 8.297023 8.730405 10.426524 8.645004 6.869509 48 H 7.044356 7.468401 8.563515 6.995807 6.135059 16 17 18 19 20 16 C 0.000000 17 C 2.366737 0.000000 18 C 6.632699 6.827027 0.000000 19 C 1.381714 2.781363 7.989765 0.000000 20 C 2.750527 1.389639 8.157769 2.421313 0.000000 21 C 3.757355 4.310504 6.811983 4.514629 4.990494 22 C 6.652393 7.302860 1.365167 7.999577 8.562537 23 C 2.360183 2.382258 8.642718 1.383992 1.382883 24 C 7.907206 7.806912 1.474522 9.257860 9.173503 25 C 4.881648 4.335588 7.259058 5.548648 5.059620 26 C 9.119044 9.163787 2.508821 10.482209 10.525854 27 C 8.099626 7.582662 2.482668 9.404045 8.955259 28 C 10.311680 10.156260 3.777567 11.668578 11.532581 29 C 9.418659 8.749765 3.760801 10.706619 10.112987 30 C 10.449738 9.974731 4.269000 11.774309 11.349229 31 C 11.798874 11.195859 5.702842 13.109583 12.561496 32 H 2.730232 3.847203 4.308680 3.954037 4.807726 33 H 4.129467 4.489586 3.619531 5.458142 5.741272 34 H 2.886415 4.124266 4.768530 4.158656 5.113200 35 H 4.558821 3.853006 4.094450 5.581152 5.004964 36 H 3.372472 3.010924 5.346813 4.155247 3.853757 37 H 4.539883 4.635190 4.298159 5.500985 5.578972 38 H 4.018806 2.902178 4.941411 5.074444 4.221087 39 H 3.346613 1.082520 6.629113 3.863826 2.145973 40 H 2.150235 3.863655 8.634368 1.082349 3.406721 41 H 3.833498 2.163878 8.932874 3.394945 1.083087 42 H 3.696020 4.807874 7.075863 4.381290 5.368637 43 H 7.571822 8.342148 2.208860 8.907270 9.588163 44 H 5.766021 4.883601 7.971489 6.328354 5.513132 45 H 9.244033 9.555437 2.738106 10.607489 10.889936 46 H 7.334357 6.620644 2.669175 8.595864 7.983527 47 H 11.244201 11.186985 4.651742 12.608888 12.561351 48 H 9.754699 8.828744 4.627771 10.989849 10.160906 21 22 23 24 25 21 C 0.000000 22 C 6.877333 0.000000 23 C 5.056804 8.841172 0.000000 24 C 7.794536 2.536549 9.798782 0.000000 25 C 2.090448 7.685261 5.600963 7.940734 0.000000 26 C 8.859085 3.024770 11.097598 1.399314 9.082570 27 C 7.919445 3.767504 9.755623 1.398601 7.705917 28 C 9.884268 4.405880 12.201189 2.419681 9.894525 29 C 9.048834 4.948502 10.989486 2.419662 8.642976 30 C 9.973163 5.208732 12.155809 2.794640 9.697390 31 C 11.197622 6.618935 13.430902 4.228501 10.770394 32 H 4.946412 4.216139 4.823521 5.691061 6.037484 33 H 3.196604 3.838441 6.118458 4.634059 3.874052 34 H 2.645984 4.602211 5.098844 6.027255 4.138303 35 H 6.405398 4.860425 5.738789 4.898506 6.527712 36 H 6.158519 5.777819 4.330924 6.398185 6.581703 37 H 7.007695 4.626750 5.936599 5.363236 7.594226 38 H 3.697952 5.685068 5.120872 5.622161 3.161506 39 H 4.699210 7.294646 3.367810 7.439294 4.284834 40 H 5.020358 8.493303 2.159850 9.966926 6.292566 41 H 5.777060 9.439290 2.139979 9.853419 5.528549 42 H 1.080596 6.934473 5.160273 8.174659 3.149325 43 H 7.615732 1.079283 9.812013 2.940854 8.493907 44 H 3.134879 8.510797 6.187289 8.513060 1.080669 45 H 9.036066 2.728412 11.339756 2.159811 9.487503 46 H 7.291804 4.030147 8.850157 2.142401 6.965192 47 H 10.750681 5.066302 13.191518 3.402119 10.823298 48 H 9.352670 5.888860 11.141676 3.402275 8.713790 26 27 28 29 30 26 C 0.000000 27 C 2.409148 0.000000 28 C 1.383325 2.783465 0.000000 29 C 2.783173 1.384289 2.420749 0.000000 30 C 2.406380 2.406492 1.398474 1.397413 0.000000 31 C 3.717173 3.718166 2.452647 2.452879 1.433861 32 H 6.806537 6.141010 8.073017 7.518426 8.387574 33 H 5.731320 4.909121 6.821918 6.145158 7.003083 34 H 7.065552 6.463102 8.277200 7.767932 8.590525 35 H 6.221136 4.702152 7.163592 5.886323 7.023072 36 H 7.678971 6.375758 8.739096 7.614077 8.713990 37 H 6.502722 5.574503 7.604293 6.823831 7.747476 38 H 6.956057 5.250165 7.802672 6.322319 7.529781 39 H 8.826020 7.035978 9.710777 8.110560 9.395533 40 H 11.131786 10.222229 12.367145 11.552144 12.563180 41 H 11.230635 9.507052 12.165713 10.587969 11.876425 42 H 9.168501 8.463813 10.274215 9.648854 10.495851 43 H 2.914515 4.307761 4.247678 5.306621 5.284762 44 H 9.655188 8.127669 10.356042 8.942932 10.032147 45 H 1.083807 3.397225 2.129519 3.866883 3.382714 46 H 3.386385 1.082609 3.866004 2.145329 3.391600 47 H 2.144812 3.867219 1.083764 3.402405 2.154797 48 H 3.867040 2.145989 3.402433 1.083874 2.153544 31 32 33 34 35 31 C 0.000000 32 H 9.792709 0.000000 33 H 8.321694 3.266797 0.000000 34 H 9.954103 2.609593 1.777502 0.000000 35 H 8.269992 3.056879 4.252053 4.737611 0.000000 36 H 9.998236 2.499348 4.718172 4.534446 1.773728 37 H 9.062821 2.475722 4.855672 4.875057 1.772334 38 H 8.697099 4.038439 2.602514 3.470146 3.475975 39 H 10.547440 4.309509 4.531594 4.586437 3.548440 40 H 13.925364 4.478005 6.132788 4.635796 6.450342 41 H 13.026251 5.787189 6.596906 6.114393 5.568852 42 H 11.766852 4.909137 3.577395 2.545447 6.839605 43 H 6.624091 5.150116 4.680912 5.386707 5.914857 44 H 11.007456 6.968931 4.770630 5.190415 7.125943 45 H 4.580230 6.835791 5.942702 7.091216 6.677909 46 H 4.595418 5.574278 4.411301 5.950870 3.856531 47 H 2.673019 8.949743 7.714365 9.119910 8.178558 48 H 2.673239 8.047075 6.627212 8.285858 6.108667 36 37 38 39 40 36 H 0.000000 37 H 1.769996 0.000000 38 H 3.978896 4.813203 0.000000 39 H 3.159179 4.704441 2.417165 0.000000 40 H 4.959499 6.146120 6.051430 4.946085 0.000000 41 H 4.520711 6.285588 4.771768 2.498061 4.292581 42 H 6.428019 7.183867 4.527631 5.370051 4.667229 43 H 6.812305 5.585998 6.680588 8.355118 9.332699 44 H 7.264503 8.341760 3.685146 4.668439 7.106952 45 H 7.981795 6.702586 7.487117 9.329554 11.167659 46 H 5.553476 4.975008 4.329078 6.017141 9.467358 47 H 9.720614 8.511597 8.835862 10.768206 13.269117 48 H 7.864455 7.244309 6.398882 8.082837 11.893914 41 42 43 44 45 41 H 0.000000 42 H 6.243910 0.000000 43 H 10.483838 7.599740 0.000000 44 H 5.792857 4.164897 9.321859 0.000000 45 H 11.665121 9.221875 2.255425 10.142730 0.000000 46 H 8.489361 7.903771 4.777581 7.360615 4.288325 47 H 13.215929 11.092130 4.697887 11.292668 2.452791 48 H 10.532730 10.044494 6.326874 8.892748 4.950726 46 47 48 46 H 0.000000 47 H 4.949764 0.000000 48 H 2.478125 4.296932 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747755 0.0627428 0.0596121 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5470529909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000013 0.000050 -0.000000 Rot= 1.000000 -0.000010 -0.000001 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 2798. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2310 2048. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1451 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503083 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000024657 -0.000009340 0.000053340 2 9 -0.000004625 -0.000005204 0.000008795 3 9 0.000008864 0.000002040 -0.000002376 4 8 -0.000044640 0.000013792 0.000014624 5 7 0.000007585 -0.000023619 -0.000050088 6 7 -0.000025720 0.000005697 -0.000024895 7 7 0.000009747 -0.000004721 0.000023711 8 7 -0.000017916 0.000035914 0.000050290 9 7 0.000029401 0.000021766 -0.000009983 10 6 0.000010115 0.000025641 -0.000033445 11 6 -0.000002520 -0.000014277 0.000025425 12 6 -0.000000361 -0.000001176 0.000019309 13 6 0.000006859 -0.000008565 0.000063812 14 6 -0.000001318 0.000012555 0.000012104 15 6 0.000007623 0.000004322 -0.000062220 16 6 0.000011306 0.000014153 -0.000045058 17 6 -0.000017656 -0.000000842 -0.000018985 18 6 0.000033456 0.000001029 0.000024210 19 6 -0.000001264 -0.000003559 -0.000001638 20 6 0.000034861 0.000015265 -0.000010941 21 6 -0.000020324 0.000020625 0.000012725 22 6 -0.000020484 -0.000009509 -0.000025797 23 6 -0.000028420 -0.000009990 0.000023380 24 6 -0.000020021 0.000001384 -0.000003056 25 6 0.000013168 -0.000043046 -0.000029587 26 6 -0.000013824 -0.000011756 0.000019226 27 6 0.000009743 -0.000008740 0.000009328 28 6 0.000039315 0.000009125 -0.000007168 29 6 -0.000010794 0.000012061 -0.000030369 30 6 0.000000980 0.000005301 0.000017539 31 6 -0.000039852 -0.000032036 0.000009307 32 1 -0.000002855 0.000007177 -0.000014027 33 1 -0.000002409 0.000002394 0.000002814 34 1 0.000009890 -0.000000768 -0.000003403 35 1 0.000003250 -0.000002970 -0.000011614 36 1 0.000003411 0.000000014 -0.000000150 37 1 0.000002490 0.000003231 -0.000002612 38 1 0.000017839 -0.000012461 0.000012259 39 1 -0.000007186 0.000002268 -0.000005177 40 1 0.000000283 -0.000000473 0.000000972 41 1 -0.000001170 0.000003041 -0.000000702 42 1 0.000006417 -0.000018641 -0.000007070 43 1 -0.000006751 -0.000006212 0.000001283 44 1 0.000000447 0.000000241 0.000008020 45 1 0.000004898 0.000006119 -0.000013658 46 1 0.000001067 0.000003753 -0.000001522 47 1 -0.000006481 -0.000001416 -0.000002930 48 1 -0.000001078 0.000000414 0.000005998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063812 RMS 0.000018776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046482 RMS 0.000010073 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.75D-07 DEPred=-2.25D-07 R= 7.75D-01 Trust test= 7.75D-01 RLast= 5.09D-03 DXMaxT set to 1.67D-01 ITU= 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00225 0.00342 0.00426 0.00676 0.00695 Eigenvalues --- 0.01009 0.01083 0.01262 0.01509 0.01530 Eigenvalues --- 0.01682 0.01723 0.01806 0.01875 0.02015 Eigenvalues --- 0.02117 0.02126 0.02175 0.02180 0.02198 Eigenvalues --- 0.02211 0.02211 0.02218 0.02228 0.02237 Eigenvalues --- 0.02242 0.02265 0.02271 0.02303 0.02307 Eigenvalues --- 0.02317 0.02420 0.02498 0.02528 0.02731 Eigenvalues --- 0.02897 0.03115 0.03856 0.04812 0.04933 Eigenvalues --- 0.05340 0.05592 0.05682 0.05827 0.05888 Eigenvalues --- 0.06752 0.07974 0.08264 0.09355 0.12808 Eigenvalues --- 0.14769 0.15970 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16008 Eigenvalues --- 0.16010 0.16033 0.16078 0.16178 0.16944 Eigenvalues --- 0.17721 0.19012 0.19707 0.21980 0.22331 Eigenvalues --- 0.22697 0.23128 0.23336 0.23658 0.24092 Eigenvalues --- 0.24222 0.24611 0.24880 0.24926 0.24999 Eigenvalues --- 0.25004 0.25126 0.25512 0.25863 0.26608 Eigenvalues --- 0.27004 0.27771 0.28789 0.29376 0.30549 Eigenvalues --- 0.31354 0.32667 0.33030 0.34402 0.34564 Eigenvalues --- 0.34641 0.34678 0.34780 0.34972 0.35300 Eigenvalues --- 0.35417 0.35518 0.35520 0.35574 0.35631 Eigenvalues --- 0.35673 0.35713 0.35768 0.35921 0.36116 Eigenvalues --- 0.36305 0.40422 0.41969 0.42149 0.42713 Eigenvalues --- 0.43242 0.43332 0.45088 0.46090 0.46738 Eigenvalues --- 0.46944 0.47115 0.47559 0.47959 0.48070 Eigenvalues --- 0.48535 0.49106 0.49495 0.50020 0.52394 Eigenvalues --- 0.52811 0.54040 0.55323 0.56121 0.61006 Eigenvalues --- 0.63488 0.66190 1.29961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.54458231D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13099 0.03242 -0.11017 -0.04093 -0.02152 RFO-DIIS coefs: -0.00791 0.00203 0.01151 0.00110 0.00247 Iteration 1 RMS(Cart)= 0.00068639 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00005 0.00003 0.00012 0.00015 3.30133 R2 3.24370 -0.00002 0.00002 -0.00007 -0.00005 3.24365 R3 2.55992 0.00001 0.00001 0.00001 0.00002 2.55994 R4 2.53600 -0.00001 -0.00003 -0.00001 -0.00004 2.53596 R5 2.66182 -0.00003 -0.00001 -0.00006 -0.00007 2.66176 R6 1.84487 -0.00002 0.00001 -0.00003 -0.00002 1.84485 R7 2.55770 -0.00003 0.00001 -0.00006 -0.00005 2.55765 R8 2.74463 -0.00002 0.00000 -0.00003 -0.00003 2.74460 R9 2.53256 0.00002 0.00001 0.00003 0.00004 2.53260 R10 2.44606 -0.00000 -0.00001 0.00000 -0.00001 2.44605 R11 2.60839 0.00003 0.00002 0.00004 0.00006 2.60844 R12 2.49386 -0.00001 -0.00000 -0.00001 -0.00001 2.49385 R13 2.49687 0.00000 -0.00000 0.00001 0.00001 2.49687 R14 2.55786 0.00004 0.00000 0.00006 0.00006 2.55792 R15 2.18719 0.00004 0.00000 0.00002 0.00002 2.18722 R16 2.94718 0.00001 0.00008 -0.00004 0.00005 2.94723 R17 2.92123 -0.00002 0.00003 -0.00005 -0.00002 2.92121 R18 2.90053 -0.00001 0.00004 -0.00005 -0.00001 2.90052 R19 2.89454 -0.00001 0.00002 -0.00004 -0.00002 2.89452 R20 2.84988 -0.00000 0.00001 -0.00002 -0.00001 2.84987 R21 2.06478 -0.00001 -0.00002 -0.00001 -0.00003 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05692 -0.00001 -0.00000 -0.00001 -0.00002 2.05690 R24 2.63016 -0.00002 0.00001 -0.00006 -0.00005 2.63011 R25 2.63382 0.00003 0.00002 0.00004 0.00005 2.63387 R26 2.05904 0.00001 -0.00000 0.00002 0.00002 2.05905 R27 2.06283 -0.00000 -0.00001 -0.00001 -0.00002 2.06281 R28 2.06374 -0.00000 -0.00001 -0.00000 -0.00001 2.06373 R29 2.61106 0.00001 -0.00002 0.00001 -0.00001 2.61106 R30 2.62604 -0.00002 -0.00001 -0.00003 -0.00004 2.62600 R31 2.04567 -0.00000 -0.00000 0.00000 -0.00000 2.04566 R32 2.57979 -0.00001 -0.00001 -0.00001 -0.00002 2.57978 R33 2.78644 -0.00001 0.00002 -0.00003 -0.00001 2.78644 R34 2.61537 -0.00001 0.00002 -0.00002 0.00001 2.61538 R35 2.04534 0.00000 0.00001 -0.00000 0.00000 2.04535 R36 2.61327 0.00002 0.00001 0.00004 0.00004 2.61331 R37 2.04674 0.00000 0.00001 0.00000 0.00001 2.04675 R38 2.04203 -0.00001 0.00000 -0.00002 -0.00001 2.04202 R39 2.03955 -0.00000 0.00001 -0.00001 -0.00000 2.03955 R40 2.64432 0.00001 0.00001 0.00002 0.00003 2.64435 R41 2.64297 -0.00000 0.00004 -0.00003 0.00002 2.64299 R42 2.04217 -0.00000 0.00000 -0.00001 -0.00000 2.04216 R43 2.61410 0.00002 -0.00002 0.00005 0.00003 2.61413 R44 2.04810 -0.00001 -0.00000 -0.00003 -0.00004 2.04806 R45 2.61593 -0.00000 -0.00002 0.00000 -0.00002 2.61591 R46 2.04583 -0.00000 -0.00002 0.00001 -0.00001 2.04583 R47 2.64273 -0.00001 0.00003 -0.00002 0.00000 2.64274 R48 2.04802 -0.00001 0.00000 -0.00002 -0.00001 2.04801 R49 2.64073 0.00001 0.00001 0.00002 0.00003 2.64075 R50 2.04823 -0.00001 0.00001 -0.00002 -0.00001 2.04822 R51 2.70960 -0.00001 -0.00002 -0.00002 -0.00004 2.70956 A1 1.56102 -0.00001 0.00001 -0.00005 -0.00004 1.56098 A2 1.87871 0.00000 -0.00000 0.00002 0.00002 1.87873 A3 2.10140 -0.00001 0.00006 -0.00002 0.00003 2.10143 A4 1.90701 0.00001 -0.00001 0.00000 -0.00001 1.90700 A5 2.27438 0.00000 -0.00003 0.00002 -0.00001 2.27437 A6 1.95759 -0.00001 0.00002 -0.00005 -0.00002 1.95757 A7 1.79602 -0.00000 0.00005 -0.00003 0.00002 1.79604 A8 1.79408 -0.00003 0.00006 -0.00010 -0.00004 1.79404 A9 1.87231 0.00001 0.00000 0.00005 0.00005 1.87237 A10 1.90334 -0.00000 0.00005 0.00002 0.00007 1.90341 A11 1.92922 -0.00001 0.00003 -0.00006 -0.00003 1.92919 A12 1.92208 -0.00000 -0.00002 -0.00004 -0.00006 1.92202 A13 1.90973 0.00000 -0.00004 0.00002 -0.00002 1.90971 A14 1.92644 0.00000 -0.00003 0.00001 -0.00001 1.92643 A15 1.94302 0.00001 -0.00000 0.00004 0.00004 1.94305 A16 1.97246 0.00000 0.00002 -0.00002 0.00001 1.97247 A17 1.85485 -0.00001 -0.00002 -0.00004 -0.00007 1.85479 A18 1.91777 -0.00002 0.00001 -0.00008 -0.00008 1.91770 A19 1.90048 0.00000 0.00001 0.00001 0.00001 1.90049 A20 1.87163 0.00001 -0.00001 0.00011 0.00009 1.87173 A21 1.94795 -0.00005 0.00006 -0.00015 -0.00009 1.94786 A22 1.89202 0.00001 0.00002 -0.00000 0.00002 1.89204 A23 1.87545 0.00002 -0.00005 0.00009 0.00003 1.87548 A24 1.89752 0.00001 0.00002 0.00001 0.00003 1.89755 A25 1.94246 0.00001 -0.00005 0.00007 0.00002 1.94248 A26 1.90752 -0.00001 0.00000 -0.00001 -0.00001 1.90751 A27 2.14057 0.00003 0.00000 0.00009 0.00009 2.14067 A28 2.11200 -0.00002 0.00001 -0.00006 -0.00006 2.11194 A29 2.03061 -0.00001 -0.00001 -0.00003 -0.00004 2.03057 A30 1.92374 0.00001 -0.00001 0.00007 0.00006 1.92380 A31 1.93322 -0.00000 -0.00000 0.00001 0.00000 1.93323 A32 1.92026 -0.00001 -0.00001 -0.00004 -0.00005 1.92021 A33 1.89923 -0.00000 0.00001 -0.00000 0.00000 1.89923 A34 1.89642 -0.00000 0.00002 -0.00004 -0.00002 1.89640 A35 1.89019 0.00000 -0.00000 -0.00001 -0.00001 1.89019 A36 1.98287 0.00000 -0.00002 0.00003 0.00001 1.98287 A37 2.11038 -0.00001 0.00003 -0.00005 -0.00002 2.11036 A38 2.18960 0.00001 -0.00001 0.00002 0.00001 2.18961 A39 2.07787 0.00000 0.00000 -0.00000 0.00000 2.07787 A40 2.04413 -0.00002 -0.00001 -0.00003 -0.00004 2.04409 A41 2.16119 0.00001 0.00000 0.00003 0.00004 2.16122 A42 2.13085 0.00001 0.00000 0.00001 0.00002 2.13087 A43 2.05870 0.00001 -0.00002 0.00004 0.00003 2.05872 A44 2.09361 -0.00001 0.00001 -0.00005 -0.00004 2.09356 A45 2.00002 -0.00000 -0.00001 0.00000 -0.00000 2.00002 A46 2.07485 -0.00000 0.00003 -0.00003 0.00000 2.07485 A47 2.20829 0.00000 -0.00003 0.00003 0.00000 2.20830 A48 2.04485 0.00000 0.00001 0.00000 0.00001 2.04486 A49 2.11279 -0.00000 0.00001 -0.00001 0.00000 2.11280 A50 2.12554 0.00000 -0.00002 0.00001 -0.00001 2.12553 A51 2.06756 0.00000 0.00000 0.00001 0.00001 2.06757 A52 2.12267 -0.00000 0.00001 -0.00001 0.00001 2.12267 A53 2.09296 -0.00000 -0.00001 -0.00000 -0.00002 2.09295 A54 1.92811 0.00000 -0.00003 0.00005 0.00002 1.92813 A55 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0.00014 -0.00037 -0.00023 1.06181 D62 -1.02727 -0.00000 0.00015 -0.00034 -0.00019 -1.02747 D63 1.94459 -0.00000 -0.00006 0.00007 0.00001 1.94460 D64 -1.22681 -0.00000 -0.00014 0.00004 -0.00010 -1.22691 D65 -2.15670 0.00000 -0.00004 0.00004 -0.00000 -2.15670 D66 0.95508 0.00000 -0.00012 0.00002 -0.00010 0.95497 D67 -0.09363 0.00000 -0.00004 0.00006 0.00003 -0.09360 D68 3.01815 0.00000 -0.00012 0.00004 -0.00008 3.01808 D69 -0.00023 0.00000 0.00002 0.00005 0.00007 -0.00016 D70 -3.14100 0.00000 -0.00003 0.00013 0.00010 -3.14089 D71 3.13667 -0.00000 0.00007 -0.00009 -0.00001 3.13666 D72 -0.00410 0.00000 0.00003 -0.00001 0.00002 -0.00408 D73 3.14044 -0.00000 0.00002 -0.00008 -0.00007 3.14038 D74 0.00717 -0.00000 0.00002 -0.00009 -0.00007 0.00710 D75 0.00346 0.00000 -0.00004 0.00005 0.00001 0.00348 D76 -3.12981 0.00000 -0.00004 0.00005 0.00001 -3.12980 D77 -3.13913 0.00000 -0.00005 0.00006 0.00001 -3.13912 D78 0.00260 0.00000 -0.00004 0.00006 0.00002 0.00262 D79 0.00165 -0.00000 -0.00001 -0.00002 -0.00003 0.00163 D80 -3.13980 -0.00000 0.00000 -0.00002 -0.00001 -3.13981 D81 -0.00051 -0.00000 0.00002 -0.00006 -0.00004 -0.00055 D82 -3.14096 0.00000 0.00001 -0.00000 0.00001 -3.14095 D83 3.13260 -0.00000 0.00002 -0.00006 -0.00004 3.13256 D84 -0.00785 0.00000 0.00001 0.00000 0.00001 -0.00784 D85 0.00199 -0.00000 -0.00001 -0.00007 -0.00007 0.00192 D86 -3.13322 -0.00000 -0.00007 -0.00002 -0.00009 -3.13332 D87 3.13811 -0.00000 0.00003 -0.00002 0.00001 3.13812 D88 0.00289 0.00000 -0.00004 0.00003 -0.00001 0.00288 D89 -3.02655 -0.00000 -0.00029 -0.00030 -0.00059 -3.02714 D90 0.11584 -0.00001 -0.00028 -0.00038 -0.00067 0.11517 D91 0.12073 -0.00001 -0.00032 -0.00035 -0.00067 0.12005 D92 -3.02007 -0.00001 -0.00032 -0.00043 -0.00075 -3.02082 D93 -3.14147 -0.00000 0.00001 -0.00003 -0.00003 -3.14149 D94 0.00162 -0.00000 -0.00002 0.00001 -0.00000 0.00161 D95 -0.00002 -0.00000 -0.00000 -0.00004 -0.00004 -0.00006 D96 -3.14012 -0.00000 -0.00003 0.00001 -0.00002 -3.14014 D97 3.14093 0.00000 -0.00001 0.00007 0.00006 3.14099 D98 -0.00216 0.00000 0.00001 0.00003 0.00004 -0.00212 D99 -0.00178 0.00000 -0.00001 0.00002 0.00001 -0.00177 D100 3.13831 -0.00000 0.00002 -0.00003 -0.00001 3.13830 D101 -3.13541 -0.00000 -0.00002 -0.00008 -0.00010 -3.13551 D102 0.01387 -0.00000 -0.00004 -0.00011 -0.00015 0.01372 D103 0.00539 -0.00000 -0.00002 -0.00000 -0.00002 0.00537 D104 -3.12852 -0.00000 -0.00004 -0.00003 -0.00007 -3.12858 D105 3.13655 0.00000 0.00001 0.00008 0.00010 3.13664 D106 -0.00330 0.00000 0.00001 0.00009 0.00010 -0.00320 D107 -0.00427 0.00000 0.00002 0.00000 0.00002 -0.00426 D108 3.13907 0.00000 0.00002 0.00001 0.00002 3.13909 D109 -0.00290 -0.00000 0.00001 -0.00002 -0.00000 -0.00291 D110 -3.14074 0.00000 -0.00000 0.00001 0.00000 -3.14074 D111 3.13112 0.00000 0.00003 0.00001 0.00004 3.13116 D112 -0.00672 0.00000 0.00002 0.00003 0.00005 -0.00667 D113 0.00069 0.00000 -0.00001 0.00002 0.00001 0.00070 D114 -3.13966 -0.00000 0.00000 -0.00002 -0.00002 -3.13968 D115 3.14051 0.00000 -0.00001 0.00001 0.00001 3.14051 D116 0.00016 -0.00000 -0.00000 -0.00002 -0.00002 0.00013 D117 -0.00077 0.00000 -0.00000 0.00003 0.00003 -0.00074 D118 -3.14093 0.00000 -0.00002 0.00008 0.00006 -3.14087 D119 3.13708 0.00000 0.00001 0.00001 0.00002 3.13710 D120 -0.00308 0.00000 -0.00000 0.00005 0.00005 -0.00303 D121 0.00187 -0.00000 -0.00000 -0.00003 -0.00004 0.00184 D122 -3.14115 -0.00000 0.00001 -0.00008 -0.00006 -3.14122 D123 -3.14096 -0.00000 -0.00001 0.00000 -0.00001 -3.14096 D124 -0.00080 -0.00000 0.00001 -0.00004 -0.00003 -0.00083 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.003372 0.000006 NO RMS Displacement 0.000686 0.000004 NO Predicted change in Energy=-7.416561D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747296 -1.742650 2.565688 2 9 0 -3.543903 -1.091020 1.743646 3 9 0 -7.012063 -1.094426 -1.394517 4 8 0 -0.864649 0.257434 -1.278836 5 7 0 -2.114502 2.041206 0.696636 6 7 0 1.541141 -1.028504 0.242204 7 7 0 -1.824807 2.732444 -0.430348 8 7 0 -3.466683 3.759353 0.713649 9 7 0 8.629663 0.992396 -1.645559 10 6 0 -1.553863 -0.222522 -0.148079 11 6 0 -0.891185 -1.574357 0.259073 12 6 0 -1.417001 0.803851 0.999720 13 6 0 -3.033679 -0.459122 -0.479813 14 6 0 -0.806948 -2.534378 -0.931479 15 6 0 0.474477 -1.399745 0.874549 16 6 0 -3.958543 -0.879625 0.471446 17 6 0 -3.519862 -0.264808 -1.771517 18 6 0 2.646847 -0.984673 1.067310 19 6 0 -5.295102 -1.100721 0.199691 20 6 0 -4.854554 -0.473628 -2.097139 21 6 0 -3.095996 2.668088 1.359821 22 6 0 2.403185 -1.338629 2.363072 23 6 0 -5.719090 -0.887925 -1.100462 24 6 0 3.942816 -0.569049 0.499925 25 6 0 -2.663333 3.750027 -0.375733 26 6 0 5.124447 -0.633162 1.246755 27 6 0 4.000134 -0.097477 -0.815538 28 6 0 6.330548 -0.232277 0.700644 29 6 0 5.201840 0.305037 -1.372417 30 6 0 6.374315 0.240267 -0.614849 31 6 0 7.622246 0.656080 -1.185519 32 1 0 -1.536898 -2.013997 1.023002 33 1 0 -0.359504 1.030615 1.142431 34 1 0 -1.830045 0.415318 1.928804 35 1 0 -0.148264 -2.127082 -1.697951 36 1 0 -1.794408 -2.698641 -1.366816 37 1 0 -0.410613 -3.498805 -0.606765 38 1 0 -1.055404 1.211529 -1.358720 39 1 0 -2.820425 0.051539 -2.534773 40 1 0 -5.976152 -1.426291 0.975358 41 1 0 -5.224106 -0.320847 -3.103707 42 1 0 -3.497967 2.303008 2.294062 43 1 0 3.089322 -1.378735 3.195213 44 1 0 -2.690305 4.507392 -1.146130 45 1 0 5.109430 -1.006061 2.264260 46 1 0 3.086246 -0.050142 -1.393985 47 1 0 7.240666 -0.286328 1.286557 48 1 0 5.236830 0.670865 -2.392082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417552 0.000000 3 F 8.735620 4.677201 0.000000 4 O 4.623750 4.258184 6.295364 0.000000 5 N 5.099098 3.598646 6.179904 2.940487 0.000000 6 N 2.557102 5.302443 8.708645 3.123303 4.795138 7 N 5.968117 4.722332 6.517836 2.787026 1.353450 8 N 7.173541 4.959130 6.369714 4.796250 2.186484 9 N 9.345950 12.807148 15.782314 9.529775 11.046400 10 C 3.869193 2.879786 5.666195 1.408540 2.480388 11 C 2.834327 3.078065 6.358447 2.391930 3.841908 12 C 3.690678 2.944091 6.374993 2.407381 1.452382 13 C 5.021782 2.367149 4.131323 2.420038 2.912140 14 C 3.908028 4.090293 6.386808 2.813930 5.029555 15 C 1.746987 4.122865 7.828803 3.029285 4.309827 16 C 5.222603 1.354661 3.584960 3.732100 3.461568 17 C 6.261310 3.611035 3.609136 2.750569 3.658485 18 C 2.535342 6.228493 9.968309 4.402026 5.653652 19 C 6.520781 2.334650 2.342967 4.864108 4.498319 20 C 7.398182 4.104949 2.352427 4.138045 4.651607 21 C 5.973242 3.805106 6.089210 4.213393 1.340196 22 C 1.716466 5.984385 10.140316 5.146810 5.883009 23 C 7.482337 3.586313 1.341972 4.990918 4.980203 24 C 3.981967 7.607250 11.129883 5.192184 6.598728 25 C 7.103087 5.357509 6.589242 4.031013 2.090756 26 C 4.704253 8.694643 12.429157 6.560567 7.736747 27 C 4.971945 8.028016 11.072380 4.899665 6.652023 28 C 6.077197 9.966448 13.533598 7.478571 8.745720 29 C 6.288454 9.388655 12.293836 6.067397 7.798982 30 C 6.761000 10.281336 13.475326 7.269372 8.776297 31 C 8.190872 11.675412 14.740114 8.496765 10.013258 32 H 2.769666 2.323635 6.055364 3.302995 4.109113 33 H 3.307819 3.873395 7.430239 2.591431 2.073655 34 H 3.421276 2.289246 6.338541 3.353487 2.059773 35 H 4.373606 4.944530 6.947675 2.524832 5.193723 36 H 4.778991 3.914097 5.458773 3.100091 5.179424 37 H 3.806480 4.597756 7.069705 3.842806 5.940859 38 H 5.232388 4.595545 6.387527 0.976252 2.456530 39 H 6.477843 4.487063 4.492578 2.333416 3.859936 40 H 6.916212 2.572646 2.607595 5.834705 5.197457 41 H 8.355908 5.187781 2.591630 4.761242 5.448994 42 H 5.870553 3.438676 6.123482 4.887161 2.129386 43 H 2.452309 6.796286 11.098848 6.190965 6.709595 44 H 8.041002 6.357802 7.079524 4.627394 3.131998 45 H 4.434144 8.669396 12.661953 7.059714 7.995528 46 H 4.900437 7.408578 10.152161 3.964522 5.982659 47 H 6.776497 10.824204 14.525201 8.518982 9.658395 48 H 7.110587 9.864571 12.415586 6.215970 8.090741 6 7 8 9 10 6 N 0.000000 7 N 5.091824 0.000000 8 N 6.944359 2.249228 0.000000 9 N 7.608865 10.667729 12.631052 0.000000 10 C 3.221952 2.980757 4.500753 10.364491 0.000000 11 C 2.492879 4.460436 5.940395 10.043026 1.559607 12 C 3.561174 2.435338 3.608049 10.390790 1.545838 13 C 4.666314 3.413197 4.405380 11.810987 1.534889 14 C 3.026336 5.387633 7.027921 10.099390 2.552700 15 C 1.294392 4.905553 6.494222 8.864555 2.558473 16 C 5.506472 4.291050 4.671264 12.901515 2.568673 17 C 5.500187 3.695330 4.729984 12.215047 2.549998 18 C 1.380329 6.004634 7.746361 6.860215 4.438920 19 C 6.836756 5.208940 5.218006 14.201590 3.858633 20 C 6.832666 4.715555 5.267337 13.571192 3.841412 21 C 6.034641 2.196536 1.321289 12.220120 3.606600 22 C 2.310277 6.500212 7.947664 7.763493 4.817656 23 C 7.384678 5.359251 5.473712 14.481694 4.324224 24 C 2.458772 6.710494 8.583787 5.385884 5.545581 25 C 6.394826 1.319690 1.353592 11.693962 4.130847 26 C 3.742392 7.901399 9.663637 4.826433 6.834765 27 C 2.834127 6.487431 8.542066 4.827970 5.595357 28 C 4.876738 8.750916 10.579178 3.505769 7.929967 29 C 4.217351 7.493569 9.561760 3.506713 6.885989 30 C 5.069901 8.571499 10.535374 2.591265 7.955379 31 C 6.469626 9.701978 11.670539 1.157426 9.276271 32 H 3.324931 4.972306 6.095189 10.932456 2.140351 33 H 2.943269 2.741710 4.157454 9.411666 2.159227 34 H 4.036599 3.306767 3.916345 11.068630 2.190105 35 H 2.797349 5.294583 7.174805 9.315894 2.829339 36 H 4.062534 5.511314 6.987883 11.061767 2.770261 37 H 3.260748 6.392147 7.985230 10.147738 3.500206 38 H 3.784541 1.940886 4.074357 9.691791 1.941808 39 H 5.282173 3.550649 4.971697 11.523039 2.715805 40 H 7.563427 6.041916 5.766873 15.034928 4.718878 41 H 7.580532 5.293833 5.857369 13.992059 4.713394 42 H 6.379789 3.225878 2.149331 12.818648 4.015208 43 H 3.352579 7.361736 8.691335 7.729858 5.837259 44 H 7.104840 2.100445 2.149675 11.863654 4.965853 45 H 4.101451 8.325922 9.932939 5.627838 7.129712 46 H 2.453907 5.726240 7.867353 5.646206 4.807558 47 H 5.841754 9.707912 11.460501 3.487370 8.911005 48 H 4.846178 7.613490 9.743483 3.488839 7.207441 11 12 13 14 15 11 C 0.000000 12 C 2.545764 0.000000 13 C 2.525864 2.529381 0.000000 14 C 1.531715 3.904545 3.077178 0.000000 15 C 1.508088 2.906750 3.876368 2.488208 0.000000 16 C 3.152212 3.093962 1.391794 3.826089 4.481593 17 C 3.570457 3.639205 1.393783 3.635453 4.923870 18 C 3.676770 4.440524 5.910852 4.280823 2.220053 19 C 4.429712 4.393985 2.446918 4.845456 5.816604 20 C 4.740426 4.799923 2.435475 4.689197 6.171482 21 C 4.906239 2.534576 3.628716 6.128250 5.434246 22 C 3.916025 4.587241 6.197986 4.752772 2.437079 23 C 5.062430 5.077484 2.789356 5.183484 6.520959 24 C 4.943300 5.555383 7.045811 5.335888 3.586053 25 C 5.647349 3.482121 4.226692 6.576380 6.158669 26 C 6.168402 6.701983 8.340644 6.598543 4.727410 27 C 5.221203 5.783849 7.051101 5.390730 4.120989 28 C 7.358641 7.822246 9.441065 7.675113 5.973843 29 C 6.581704 7.048752 8.318922 6.660499 5.504825 30 C 7.539502 7.976783 9.434921 7.705158 6.302066 31 C 8.918531 9.300811 10.737339 9.016367 7.717571 32 H 1.092619 2.820494 2.629913 2.150261 2.108310 33 H 2.801586 1.090912 3.464420 4.148552 2.583396 34 H 2.761932 1.088467 2.831046 4.234224 3.117166 35 H 2.165035 4.180609 3.548461 1.089603 2.744919 36 H 2.173325 4.243863 2.708877 1.091593 3.443644 37 H 2.164284 4.701751 4.016997 1.092081 2.717301 38 H 3.225738 2.420577 2.734434 3.778371 3.761221 39 H 3.764450 3.876624 2.128171 3.648508 4.958435 40 H 5.137303 5.075429 3.422146 5.620013 6.451471 41 H 5.626170 5.709387 3.420805 5.397182 7.033092 42 H 5.096122 2.872840 3.941993 6.406715 5.612995 43 H 4.950113 5.467250 7.200184 5.791892 3.496189 44 H 6.496084 4.465668 5.022763 7.292437 6.999518 45 H 6.352252 6.889786 8.610419 6.895798 4.854799 46 H 4.569003 5.170915 6.201328 4.641369 3.713356 47 H 8.297092 8.730749 10.426510 8.645086 6.869554 48 H 7.044303 7.469637 8.563584 6.995299 6.135007 16 17 18 19 20 16 C 0.000000 17 C 2.366712 0.000000 18 C 6.633043 6.826818 0.000000 19 C 1.381711 2.781347 7.990043 0.000000 20 C 2.750509 1.389618 8.157568 2.421313 0.000000 21 C 3.757588 4.311244 6.812376 4.515074 4.991340 22 C 6.652858 7.302768 1.365158 8.000028 8.562505 23 C 2.360189 2.382267 8.642772 1.383997 1.382906 24 C 7.907511 7.806636 1.474518 9.258074 9.173198 25 C 4.881492 4.335984 7.259323 5.548611 5.060035 26 C 9.119350 9.163500 2.508837 10.482459 10.525566 27 C 8.099914 7.582363 2.482663 9.404180 8.954858 28 C 10.311983 10.155945 3.777592 11.668800 11.532231 29 C 9.418910 8.749405 3.760799 10.706702 10.112497 30 C 10.449983 9.974353 4.268976 11.774422 11.348759 31 C 11.799093 11.195445 5.702798 13.109654 12.560965 32 H 2.730453 3.847226 4.308735 3.954239 4.807791 33 H 4.129445 4.489663 3.620107 5.458157 5.741344 34 H 2.886395 4.124371 4.769141 4.158705 5.113326 35 H 4.558580 3.852422 4.094436 5.580717 5.004241 36 H 3.372166 3.010734 5.346718 4.154775 3.853382 37 H 4.539873 4.634956 4.297842 5.500855 5.578667 38 H 4.018787 2.902331 4.941213 5.074464 4.221203 39 H 3.346600 1.082519 6.628710 3.863810 2.145928 40 H 2.150236 3.863642 8.634790 1.082351 3.406726 41 H 3.833484 2.163866 8.932522 3.394949 1.083092 42 H 3.696378 4.808647 7.076193 4.381946 5.369607 43 H 7.572345 8.342095 2.208855 8.907806 9.588189 44 H 5.765842 4.883970 7.971655 6.328281 5.513525 45 H 9.244366 9.555189 2.738149 10.607813 10.889732 46 H 7.334639 6.620368 2.669156 8.595959 7.983112 47 H 11.244496 11.186655 4.651767 12.609124 12.561005 48 H 9.754932 8.828377 4.627765 10.989877 10.160359 21 22 23 24 25 21 C 0.000000 22 C 6.877593 0.000000 23 C 5.057553 8.841412 0.000000 24 C 7.795084 2.536540 9.798742 0.000000 25 C 2.090439 7.685381 5.601204 7.941183 0.000000 26 C 8.859272 3.024750 11.097596 1.399328 9.082638 27 C 7.920580 3.767528 9.755475 1.398609 7.707042 28 C 9.884653 4.405890 12.201133 2.419705 9.894808 29 C 9.050039 4.948534 10.989260 2.419676 8.644205 30 C 9.973987 5.208724 12.155619 2.794620 9.698179 31 C 11.198555 6.618909 13.430653 4.228459 10.771322 32 H 4.946327 4.216179 4.823678 5.691111 6.037324 33 H 3.196399 3.838715 6.118540 4.634834 3.873971 34 H 2.646006 4.602733 5.098978 6.027984 4.138302 35 H 6.405681 4.860397 5.738171 4.898475 6.527959 36 H 6.158771 5.777671 4.330447 6.398094 6.581990 37 H 7.007804 4.626420 5.936359 5.362889 7.594320 38 H 3.698114 5.684795 5.120974 5.622030 3.161593 39 H 4.700014 7.294351 3.367804 7.438813 4.285434 40 H 5.020662 8.493923 2.159849 9.967287 6.292415 41 H 5.778033 9.439128 2.139994 9.852929 5.529143 42 H 1.080588 6.934687 5.161224 8.175138 3.149330 43 H 7.616009 1.079282 9.812331 2.940854 8.494050 44 H 3.134871 8.510823 6.187493 8.513403 1.080667 45 H 9.035839 2.728392 11.339848 2.159826 9.487137 46 H 7.293308 4.030168 8.849971 2.142398 6.966763 47 H 10.750838 5.066305 13.191477 3.402138 10.823334 48 H 9.354232 5.888897 11.141378 3.402288 8.715473 26 27 28 29 30 26 C 0.000000 27 C 2.409168 0.000000 28 C 1.383339 2.783489 0.000000 29 C 2.783212 1.384280 2.420800 0.000000 30 C 2.406371 2.406467 1.398476 1.397427 0.000000 31 C 3.717136 3.718122 2.452605 2.452861 1.433840 32 H 6.806636 6.141010 8.073113 7.518414 8.387584 33 H 5.731732 4.910466 6.822527 6.146501 7.004070 34 H 7.066077 6.464159 8.277864 7.769017 8.591410 35 H 6.221299 4.701824 7.163697 5.885982 7.022925 36 H 7.679030 6.375474 8.739122 7.613776 8.713820 37 H 6.502641 5.573805 7.604130 6.823128 7.746998 38 H 6.955713 5.250429 7.802426 6.322580 7.529769 39 H 8.825517 7.035481 9.710241 8.109998 9.394943 40 H 11.132205 10.222491 12.367538 11.552361 12.563447 41 H 11.230165 9.506430 12.165154 10.587230 11.875716 42 H 9.168640 8.464837 10.274550 9.649953 10.496601 43 H 2.914464 4.307821 4.247680 5.306700 5.284782 44 H 9.655130 8.128720 10.356197 8.944101 10.032844 45 H 1.083788 3.397237 2.129500 3.866903 3.382682 46 H 3.386397 1.082604 3.866024 2.145310 3.391576 47 H 2.144823 3.867237 1.083758 3.402451 2.154812 48 H 3.867073 2.145987 3.402476 1.083869 2.153565 31 32 33 34 35 31 C 0.000000 32 H 9.792691 0.000000 33 H 8.322737 3.266524 0.000000 34 H 9.955037 2.609211 1.777488 0.000000 35 H 8.269788 3.056907 4.252463 4.737672 0.000000 36 H 9.998019 2.499256 4.718328 4.534216 1.773730 37 H 9.062277 2.475745 4.855713 4.874859 1.772326 38 H 8.697133 4.038373 2.602454 3.470135 3.476249 39 H 10.546816 4.309483 4.531727 4.586579 3.547831 40 H 13.925591 4.478241 6.132783 4.635816 6.449959 41 H 13.025460 5.787226 6.597006 6.114553 5.568017 42 H 11.767710 4.908963 3.577037 2.545340 6.839764 43 H 6.624098 5.150143 4.681162 5.387261 5.914815 44 H 11.008309 6.968787 4.770547 5.190409 7.126200 45 H 4.580167 6.835959 5.942709 7.091485 6.678259 46 H 4.595378 5.574228 4.413007 5.952100 3.855921 47 H 2.672994 8.949857 7.714772 9.120449 8.178750 48 H 2.673242 8.047029 6.628813 8.287103 6.108155 36 37 38 39 40 36 H 0.000000 37 H 1.769979 0.000000 38 H 3.979399 4.813361 0.000000 39 H 3.159165 4.704185 2.417431 0.000000 40 H 4.958996 6.146027 6.051427 4.946071 0.000000 41 H 4.520346 6.285209 4.771921 2.498008 4.292592 42 H 6.428112 7.183842 4.527721 5.370830 4.667767 43 H 6.812127 5.585631 6.680309 8.354850 9.333425 44 H 7.264864 8.341889 3.685215 4.669035 7.106764 45 H 7.982012 6.702793 7.486579 9.329085 11.168168 46 H 5.553023 4.974035 4.329702 6.016685 9.467557 47 H 9.720710 8.511566 8.835488 10.767649 13.269538 48 H 7.864035 7.243420 6.399403 8.082282 11.894061 41 42 43 44 45 41 H 0.000000 42 H 6.245004 0.000000 43 H 10.483730 7.599979 0.000000 44 H 5.793457 4.164919 9.321901 0.000000 45 H 11.664757 9.221611 2.255304 10.142228 0.000000 46 H 8.488721 7.905117 4.777646 7.362139 4.288335 47 H 13.215376 11.092249 4.697870 11.292560 2.452772 48 H 10.531908 10.045921 6.326967 8.894425 4.950741 46 47 48 46 H 0.000000 47 H 4.949778 0.000000 48 H 2.478116 4.296972 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747409 0.0627382 0.0596129 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5133366405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000014 0.000015 -0.000070 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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2595. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2429 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2595. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3383 2961. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503089 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010211 -0.000004972 0.000016683 2 9 -0.000002288 -0.000006389 0.000005524 3 9 -0.000004965 0.000001047 -0.000002958 4 8 -0.000020928 0.000006741 0.000008569 5 7 -0.000012301 0.000005369 -0.000018888 6 7 -0.000018611 0.000007171 -0.000000164 7 7 0.000005812 -0.000003063 0.000006600 8 7 -0.000024674 -0.000004588 0.000012113 9 7 0.000008754 -0.000012058 -0.000002566 10 6 0.000004841 0.000000571 -0.000008429 11 6 0.000000656 0.000006342 0.000003414 12 6 0.000000042 -0.000004596 -0.000004192 13 6 0.000001083 -0.000005234 0.000026734 14 6 -0.000001883 0.000007187 0.000007724 15 6 0.000003650 -0.000000757 -0.000033009 16 6 0.000015236 0.000006832 -0.000022727 17 6 -0.000006083 0.000001475 -0.000007551 18 6 0.000024584 -0.000001866 0.000011355 19 6 -0.000018274 -0.000001683 -0.000013034 20 6 0.000011991 0.000005878 -0.000005549 21 6 0.000010016 0.000016252 0.000016385 22 6 -0.000010016 -0.000004350 -0.000014803 23 6 0.000001453 -0.000004852 0.000023321 24 6 -0.000008119 -0.000004355 -0.000004763 25 6 0.000026548 -0.000015721 0.000000533 26 6 -0.000011012 0.000000614 0.000000279 27 6 0.000003080 -0.000006071 0.000015278 28 6 0.000010244 0.000003026 -0.000014106 29 6 0.000001305 0.000004409 -0.000011704 30 6 0.000003566 -0.000016562 0.000011997 31 6 -0.000011738 0.000031248 -0.000001600 32 1 -0.000003073 -0.000001158 -0.000003236 33 1 0.000000420 0.000003415 0.000002202 34 1 0.000006206 -0.000001115 -0.000000699 35 1 0.000000587 -0.000000314 -0.000005248 36 1 -0.000001146 -0.000000797 -0.000003644 37 1 0.000003485 -0.000000801 -0.000004960 38 1 0.000007961 -0.000004417 0.000008536 39 1 -0.000003679 0.000003440 -0.000000757 40 1 0.000002518 -0.000000463 0.000000694 41 1 0.000000374 0.000003177 0.000001902 42 1 0.000000908 -0.000008388 0.000001807 43 1 -0.000002458 -0.000004171 -0.000000144 44 1 -0.000002470 0.000000721 0.000006820 45 1 0.000002127 0.000000954 -0.000001970 46 1 -0.000002058 0.000003193 -0.000002437 47 1 -0.000002405 -0.000001459 -0.000002499 48 1 0.000000523 0.000001138 0.000003167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033009 RMS 0.000009568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026851 RMS 0.000005286 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -6.58D-08 DEPred=-7.42D-08 R= 8.87D-01 Trust test= 8.87D-01 RLast= 2.73D-03 DXMaxT set to 1.67D-01 ITU= 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00206 0.00332 0.00427 0.00681 0.00687 Eigenvalues --- 0.00930 0.01026 0.01264 0.01472 0.01527 Eigenvalues --- 0.01704 0.01746 0.01817 0.02014 0.02075 Eigenvalues --- 0.02113 0.02152 0.02179 0.02179 0.02199 Eigenvalues --- 0.02211 0.02212 0.02219 0.02229 0.02237 Eigenvalues --- 0.02242 0.02266 0.02274 0.02304 0.02312 Eigenvalues --- 0.02319 0.02432 0.02495 0.02527 0.02789 Eigenvalues --- 0.02978 0.03844 0.04322 0.04908 0.04963 Eigenvalues --- 0.05369 0.05597 0.05688 0.05821 0.05927 Eigenvalues --- 0.06832 0.08054 0.08580 0.09360 0.12806 Eigenvalues --- 0.14772 0.15571 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16007 Eigenvalues --- 0.16011 0.16059 0.16095 0.16163 0.16963 Eigenvalues --- 0.17754 0.19114 0.19641 0.21987 0.22292 Eigenvalues --- 0.22673 0.22801 0.23534 0.23662 0.24048 Eigenvalues --- 0.24271 0.24596 0.24833 0.24960 0.24986 Eigenvalues --- 0.25011 0.25235 0.25577 0.25911 0.26523 Eigenvalues --- 0.27086 0.27765 0.28663 0.29366 0.30655 Eigenvalues --- 0.31365 0.32638 0.32923 0.34398 0.34573 Eigenvalues --- 0.34642 0.34710 0.34773 0.34958 0.35304 Eigenvalues --- 0.35366 0.35517 0.35522 0.35536 0.35625 Eigenvalues --- 0.35675 0.35711 0.35805 0.35955 0.36128 Eigenvalues --- 0.36237 0.40516 0.41595 0.42142 0.42675 Eigenvalues --- 0.42861 0.43266 0.44888 0.45903 0.46480 Eigenvalues --- 0.46826 0.47111 0.47533 0.47970 0.48088 Eigenvalues --- 0.48566 0.48851 0.49715 0.50519 0.52269 Eigenvalues --- 0.52787 0.53143 0.55057 0.56194 0.61159 Eigenvalues --- 0.63213 0.66244 1.29880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-9.28895691D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.27458 0.13811 -0.43522 -0.04503 0.05714 RFO-DIIS coefs: 0.01042 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00051543 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30133 0.00002 0.00010 0.00003 0.00013 3.30146 R2 3.24365 -0.00001 -0.00004 -0.00000 -0.00004 3.24361 R3 2.55994 0.00001 0.00001 0.00002 0.00002 2.55996 R4 2.53596 0.00001 -0.00002 -0.00000 -0.00003 2.53593 R5 2.66176 -0.00002 -0.00003 -0.00004 -0.00007 2.66169 R6 1.84485 -0.00001 -0.00000 -0.00002 -0.00002 1.84483 R7 2.55765 -0.00001 -0.00005 0.00001 -0.00004 2.55761 R8 2.74460 -0.00001 0.00001 -0.00004 -0.00002 2.74458 R9 2.53260 0.00000 0.00003 -0.00000 0.00003 2.53263 R10 2.44605 -0.00001 -0.00000 -0.00002 -0.00002 2.44603 R11 2.60844 0.00002 0.00003 0.00003 0.00006 2.60850 R12 2.49385 -0.00001 0.00000 -0.00002 -0.00002 2.49383 R13 2.49687 -0.00001 0.00001 -0.00001 -0.00000 2.49687 R14 2.55792 0.00002 0.00002 0.00003 0.00006 2.55797 R15 2.18722 0.00000 0.00002 -0.00000 0.00002 2.18723 R16 2.94723 -0.00001 -0.00001 0.00004 0.00003 2.94726 R17 2.92121 -0.00001 0.00003 -0.00005 -0.00002 2.92119 R18 2.90052 0.00000 -0.00002 0.00002 0.00000 2.90052 R19 2.89452 -0.00000 -0.00002 0.00001 -0.00002 2.89451 R20 2.84987 -0.00000 -0.00001 0.00000 -0.00001 2.84986 R21 2.06475 0.00000 -0.00001 -0.00000 -0.00002 2.06474 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 -0.00001 -0.00001 -0.00001 2.05689 R24 2.63011 -0.00001 -0.00004 -0.00000 -0.00004 2.63007 R25 2.63387 0.00001 0.00003 0.00001 0.00005 2.63391 R26 2.05905 0.00000 0.00001 -0.00000 0.00001 2.05906 R27 2.06281 0.00000 -0.00001 0.00001 -0.00001 2.06281 R28 2.06373 0.00000 -0.00001 0.00001 -0.00000 2.06373 R29 2.61106 0.00001 -0.00001 0.00002 0.00001 2.61107 R30 2.62600 -0.00001 -0.00002 -0.00001 -0.00003 2.62596 R31 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 R32 2.57978 -0.00001 -0.00001 -0.00001 -0.00002 2.57976 R33 2.78644 -0.00001 -0.00000 -0.00001 -0.00001 2.78642 R34 2.61538 -0.00001 0.00001 -0.00002 -0.00001 2.61536 R35 2.04535 -0.00000 0.00000 -0.00000 0.00000 2.04535 R36 2.61331 0.00001 0.00003 0.00001 0.00004 2.61335 R37 2.04675 -0.00000 0.00001 -0.00000 0.00000 2.04675 R38 2.04202 0.00000 -0.00002 0.00001 -0.00001 2.04201 R39 2.03955 -0.00000 -0.00000 0.00000 -0.00000 2.03955 R40 2.64435 -0.00000 0.00002 -0.00001 0.00001 2.64436 R41 2.64299 -0.00001 0.00001 -0.00001 0.00000 2.64299 R42 2.04216 -0.00000 -0.00001 0.00000 -0.00000 2.04216 R43 2.61413 0.00001 0.00002 0.00001 0.00003 2.61416 R44 2.04806 -0.00000 -0.00003 0.00001 -0.00002 2.04804 R45 2.61591 0.00000 -0.00001 0.00001 -0.00001 2.61590 R46 2.04583 0.00000 -0.00001 0.00001 -0.00000 2.04582 R47 2.64274 -0.00001 0.00001 -0.00001 -0.00001 2.64273 R48 2.04801 -0.00000 -0.00001 -0.00000 -0.00001 2.04799 R49 2.64075 0.00000 0.00002 -0.00000 0.00002 2.64077 R50 2.04822 -0.00000 -0.00001 -0.00000 -0.00001 2.04820 R51 2.70956 0.00000 -0.00003 0.00001 -0.00002 2.70955 A1 1.56098 -0.00000 -0.00004 0.00001 -0.00003 1.56095 A2 1.87873 -0.00000 0.00001 0.00001 0.00002 1.87876 A3 2.10143 -0.00002 0.00007 -0.00007 -0.00000 2.10143 A4 1.90700 0.00001 -0.00004 0.00006 0.00001 1.90701 A5 2.27437 0.00000 -0.00001 0.00001 -0.00000 2.27437 A6 1.95757 0.00000 -0.00003 0.00003 -0.00000 1.95757 A7 1.79604 -0.00001 0.00002 -0.00001 0.00000 1.79604 A8 1.79404 -0.00001 -0.00008 0.00005 -0.00002 1.79402 A9 1.87237 0.00001 -0.00001 0.00004 0.00003 1.87240 A10 1.90341 -0.00001 0.00018 -0.00017 0.00001 1.90342 A11 1.92919 -0.00000 0.00002 -0.00005 -0.00003 1.92917 A12 1.92202 -0.00000 -0.00010 0.00007 -0.00004 1.92198 A13 1.90971 -0.00000 -0.00007 0.00008 0.00001 1.90972 A14 1.92643 0.00001 -0.00002 0.00004 0.00001 1.92644 A15 1.94305 0.00001 0.00001 0.00003 0.00003 1.94309 A16 1.97247 -0.00000 -0.00001 0.00001 -0.00000 1.97247 A17 1.85479 -0.00000 -0.00005 0.00001 -0.00004 1.85475 A18 1.91770 -0.00000 -0.00004 -0.00001 -0.00006 1.91764 A19 1.90049 -0.00000 0.00002 -0.00002 0.00000 1.90049 A20 1.87173 0.00000 0.00008 -0.00002 0.00006 1.87179 A21 1.94786 -0.00001 0.00006 -0.00012 -0.00006 1.94780 A22 1.89204 -0.00000 0.00004 -0.00006 -0.00002 1.89202 A23 1.87548 0.00001 -0.00005 0.00009 0.00004 1.87552 A24 1.89755 0.00001 0.00002 0.00001 0.00003 1.89758 A25 1.94248 0.00000 -0.00004 0.00006 0.00002 1.94250 A26 1.90751 -0.00000 -0.00003 0.00002 -0.00001 1.90750 A27 2.14067 0.00002 0.00001 0.00008 0.00010 2.14076 A28 2.11194 -0.00001 -0.00000 -0.00006 -0.00006 2.11188 A29 2.03057 -0.00001 -0.00001 -0.00003 -0.00004 2.03053 A30 1.92380 0.00000 0.00005 -0.00001 0.00004 1.92385 A31 1.93323 0.00000 -0.00001 0.00002 0.00002 1.93324 A32 1.92021 0.00000 -0.00004 0.00001 -0.00002 1.92019 A33 1.89923 -0.00000 0.00000 -0.00000 -0.00000 1.89923 A34 1.89640 -0.00000 -0.00001 -0.00002 -0.00003 1.89637 A35 1.89019 -0.00000 -0.00000 -0.00001 -0.00001 1.89018 A36 1.98287 -0.00000 0.00002 -0.00003 -0.00001 1.98287 A37 2.11036 -0.00001 -0.00002 -0.00000 -0.00002 2.11033 A38 2.18961 0.00001 -0.00000 0.00003 0.00003 2.18964 A39 2.07787 0.00000 -0.00002 0.00003 0.00001 2.07788 A40 2.04409 -0.00001 -0.00000 -0.00004 -0.00004 2.04404 A41 2.16122 0.00001 0.00002 0.00001 0.00004 2.16126 A42 2.13087 0.00000 0.00000 0.00001 0.00002 2.13088 A43 2.05872 0.00000 0.00002 -0.00000 0.00002 2.05874 A44 2.09356 -0.00000 -0.00003 -0.00001 -0.00003 2.09353 A45 2.00002 -0.00000 0.00000 -0.00002 -0.00002 2.00001 A46 2.07485 -0.00000 -0.00000 -0.00000 -0.00000 2.07485 A47 2.20830 0.00001 -0.00000 0.00002 0.00002 2.20832 A48 2.04486 -0.00000 0.00000 0.00000 0.00000 2.04486 A49 2.11280 -0.00000 0.00001 -0.00001 -0.00001 2.11279 A50 2.12553 0.00000 -0.00001 0.00001 0.00000 2.12553 A51 2.06757 0.00000 0.00000 0.00001 0.00001 2.06758 A52 2.12267 -0.00000 0.00000 -0.00000 0.00000 2.12267 A53 2.09295 -0.00000 -0.00001 -0.00001 -0.00001 2.09293 A54 1.92813 -0.00000 0.00007 -0.00007 -0.00000 1.92813 A55 2.14387 -0.00000 -0.00010 0.00002 -0.00008 2.14379 A56 2.21116 0.00001 0.00003 0.00005 0.00009 2.21125 A57 1.92331 0.00001 0.00004 0.00001 0.00005 1.92336 A58 2.11010 -0.00001 -0.00005 -0.00001 -0.00006 2.11004 A59 2.24976 0.00000 0.00001 -0.00000 0.00001 2.24976 A60 2.06843 0.00000 0.00002 0.00001 0.00003 2.06847 A61 2.08347 -0.00000 -0.00000 -0.00000 -0.00000 2.08347 A62 2.13128 -0.00000 -0.00002 -0.00001 -0.00003 2.13125 A63 2.12221 0.00001 0.00001 0.00001 0.00002 2.12223 A64 2.08630 -0.00000 -0.00001 0.00000 -0.00001 2.08630 A65 2.07467 -0.00000 0.00000 -0.00001 -0.00001 2.07466 A66 1.99953 0.00001 0.00004 -0.00003 0.00001 1.99954 A67 2.12557 -0.00000 -0.00002 0.00002 -0.00000 2.12557 A68 2.15808 -0.00001 -0.00002 0.00001 -0.00001 2.15807 A69 2.10862 0.00000 -0.00000 0.00000 0.00000 2.10862 A70 2.10033 0.00000 0.00002 0.00000 0.00002 2.10035 A71 2.07422 -0.00000 -0.00002 -0.00000 -0.00002 2.07419 A72 2.10830 0.00001 0.00001 0.00001 0.00002 2.10832 A73 2.07452 -0.00000 -0.00000 -0.00001 -0.00001 2.07451 A74 2.10036 -0.00000 -0.00001 -0.00000 -0.00001 2.10035 A75 2.09043 0.00000 -0.00003 0.00001 -0.00002 2.09041 A76 2.09937 -0.00000 0.00000 -0.00001 -0.00000 2.09937 A77 2.09338 0.00000 0.00002 -0.00001 0.00002 2.09340 A78 2.09071 -0.00000 -0.00003 0.00000 -0.00003 2.09068 A79 2.09974 0.00000 0.00001 0.00001 0.00002 2.09976 A80 2.09274 -0.00000 0.00002 -0.00001 0.00001 2.09274 A81 2.09365 -0.00000 0.00004 -0.00001 0.00003 2.09367 A82 2.09395 0.00000 -0.00003 0.00001 -0.00002 2.09393 A83 2.09559 -0.00000 -0.00001 0.00000 -0.00001 2.09558 A84 3.14124 -0.00001 0.00020 -0.00026 -0.00006 3.14118 A85 3.14072 0.00003 0.00003 0.00080 0.00083 3.14155 D1 0.00656 -0.00000 0.00005 -0.00007 -0.00002 0.00654 D2 3.12156 0.00000 -0.00001 -0.00001 -0.00002 3.12153 D3 -0.00452 -0.00000 -0.00002 0.00004 0.00001 -0.00451 D4 3.13131 0.00000 0.00001 0.00004 0.00005 3.13136 D5 -2.81368 0.00001 -0.00006 0.00042 0.00036 -2.81331 D6 -0.73234 0.00000 -0.00008 0.00043 0.00035 -0.73199 D7 1.38855 0.00001 0.00002 0.00033 0.00035 1.38890 D8 3.11477 -0.00000 0.00042 -0.00015 0.00027 3.11505 D9 0.00011 -0.00000 -0.00001 -0.00012 -0.00013 -0.00001 D10 -0.98018 -0.00000 -0.00008 0.00007 -0.00001 -0.98019 D11 1.10916 -0.00000 0.00000 -0.00003 -0.00002 1.10914 D12 -3.11433 -0.00000 -0.00004 0.00001 -0.00002 -3.11435 D13 2.12807 0.00000 0.00044 0.00004 0.00048 2.12855 D14 -2.06578 0.00000 0.00053 -0.00006 0.00047 -2.06530 D15 -0.00608 0.00000 0.00049 -0.00001 0.00047 -0.00561 D16 -0.00465 0.00001 0.00008 0.00008 0.00017 -0.00449 D17 -3.14060 -0.00000 -0.00005 -0.00002 -0.00007 -3.14067 D18 -3.11579 0.00001 -0.00040 0.00011 -0.00028 -3.11607 D19 0.03146 -0.00000 -0.00053 0.00001 -0.00053 0.03093 D20 -0.00663 0.00000 -0.00006 0.00008 0.00002 -0.00661 D21 -3.12021 0.00000 0.00000 0.00002 0.00002 -3.12019 D22 0.00307 -0.00000 0.00004 -0.00005 -0.00001 0.00306 D23 -3.13358 -0.00000 0.00002 -0.00006 -0.00004 -3.13362 D24 0.00449 -0.00000 -0.00008 0.00012 0.00005 0.00454 D25 -3.14043 0.00000 0.00003 0.00004 0.00007 -3.14036 D26 0.00687 -0.00001 -0.00012 -0.00001 -0.00013 0.00674 D27 -3.14064 0.00000 0.00002 0.00010 0.00012 -3.14052 D28 -0.00719 0.00001 0.00013 -0.00008 0.00005 -0.00714 D29 3.13780 0.00000 0.00001 0.00001 0.00003 3.13782 D30 -0.91079 -0.00000 -0.00010 -0.00006 -0.00016 -0.91095 D31 1.25729 -0.00000 -0.00016 -0.00005 -0.00021 1.25708 D32 -2.97772 -0.00000 -0.00010 -0.00006 -0.00016 -2.97788 D33 -2.98014 0.00001 -0.00026 0.00008 -0.00017 -2.98031 D34 -0.81206 0.00000 -0.00032 0.00010 -0.00022 -0.81228 D35 1.23612 0.00001 -0.00026 0.00009 -0.00017 1.23595 D36 1.18264 -0.00000 -0.00012 -0.00005 -0.00017 1.18247 D37 -2.93247 -0.00000 -0.00018 -0.00004 -0.00022 -2.93269 D38 -0.88429 -0.00000 -0.00012 -0.00005 -0.00017 -0.88446 D39 1.16976 -0.00001 0.00006 -0.00016 -0.00010 1.16966 D40 -0.91632 0.00000 -0.00004 -0.00002 -0.00006 -0.91638 D41 -3.01825 -0.00000 0.00001 -0.00009 -0.00007 -3.01832 D42 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1.01755 D60 -3.11848 -0.00000 -0.00011 -0.00013 -0.00024 -3.11872 D61 1.06181 -0.00000 -0.00014 -0.00013 -0.00027 1.06153 D62 -1.02747 -0.00000 -0.00011 -0.00015 -0.00026 -1.02772 D63 1.94460 -0.00000 -0.00002 0.00005 0.00003 1.94463 D64 -1.22691 0.00000 -0.00009 0.00012 0.00003 -1.22688 D65 -2.15670 0.00000 -0.00005 0.00009 0.00004 -2.15666 D66 0.95497 0.00000 -0.00012 0.00015 0.00004 0.95501 D67 -0.09360 -0.00000 0.00000 0.00004 0.00004 -0.09356 D68 3.01808 0.00000 -0.00007 0.00011 0.00004 3.01812 D69 -0.00016 -0.00000 0.00006 -0.00000 0.00006 -0.00010 D70 -3.14089 0.00000 0.00008 -0.00001 0.00007 -3.14082 D71 3.13666 -0.00000 -0.00002 0.00002 0.00000 3.13666 D72 -0.00408 -0.00000 -0.00000 0.00002 0.00002 -0.00406 D73 3.14038 -0.00000 -0.00005 -0.00001 -0.00005 3.14032 D74 0.00710 -0.00000 -0.00005 -0.00001 -0.00006 0.00704 D75 0.00348 0.00000 0.00003 -0.00004 -0.00000 0.00348 D76 -3.12980 -0.00000 0.00003 -0.00004 -0.00001 -3.12981 D77 -3.13912 0.00000 -0.00000 0.00000 0.00000 -3.13912 D78 0.00262 0.00000 0.00001 0.00001 0.00002 0.00264 D79 0.00163 0.00000 -0.00002 0.00001 -0.00001 0.00162 D80 -3.13981 0.00000 -0.00001 0.00001 0.00000 -3.13981 D81 -0.00055 -0.00000 -0.00004 0.00003 -0.00002 -0.00057 D82 -3.14095 -0.00000 0.00000 -0.00000 0.00000 -3.14095 D83 3.13256 0.00000 -0.00004 0.00003 -0.00001 3.13255 D84 -0.00784 0.00000 0.00001 0.00000 0.00001 -0.00783 D85 0.00192 0.00000 -0.00001 0.00000 -0.00001 0.00191 D86 -3.13332 0.00000 -0.00004 -0.00000 -0.00005 -3.13336 D87 3.13812 0.00000 0.00002 0.00001 0.00003 3.13815 D88 0.00288 0.00000 -0.00002 0.00001 -0.00001 0.00287 D89 -3.02714 -0.00001 -0.00036 -0.00029 -0.00065 -3.02779 D90 0.11517 -0.00000 -0.00043 -0.00024 -0.00068 0.11449 D91 0.12005 -0.00000 -0.00039 -0.00030 -0.00068 0.11937 D92 -3.02082 -0.00000 -0.00046 -0.00025 -0.00071 -3.02153 D93 -3.14149 0.00000 -0.00003 0.00003 -0.00001 -3.14150 D94 0.00161 0.00000 0.00001 -0.00002 -0.00001 0.00160 D95 -0.00006 0.00000 -0.00004 0.00002 -0.00002 -0.00008 D96 -3.14014 0.00000 0.00000 -0.00002 -0.00002 -3.14016 D97 3.14099 -0.00000 0.00007 -0.00004 0.00002 3.14102 D98 -0.00212 -0.00000 0.00002 0.00001 0.00003 -0.00210 D99 -0.00177 0.00000 0.00002 -0.00002 0.00000 -0.00177 D100 3.13830 0.00000 -0.00003 0.00003 0.00000 3.13830 D101 -3.13551 -0.00000 -0.00007 -0.00000 -0.00007 -3.13559 D102 0.01372 -0.00000 -0.00010 -0.00002 -0.00012 0.01360 D103 0.00537 -0.00000 -0.00000 -0.00004 -0.00005 0.00532 D104 -3.12858 -0.00000 -0.00003 -0.00006 -0.00009 -3.12868 D105 3.13664 0.00000 0.00007 -0.00000 0.00007 3.13671 D106 -0.00320 0.00000 0.00007 -0.00000 0.00007 -0.00313 D107 -0.00426 0.00000 0.00000 0.00004 0.00004 -0.00421 D108 3.13909 0.00000 0.00000 0.00004 0.00004 3.13913 D109 -0.00291 0.00000 -0.00000 0.00003 0.00002 -0.00288 D110 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D111 3.13116 0.00000 0.00003 0.00004 0.00007 3.13123 D112 -0.00667 0.00000 0.00003 0.00002 0.00004 -0.00663 D113 0.00070 -0.00000 0.00000 -0.00002 -0.00001 0.00068 D114 -3.13968 -0.00000 -0.00001 -0.00001 -0.00001 -3.13969 D115 3.14051 -0.00000 0.00000 -0.00002 -0.00002 3.14050 D116 0.00013 -0.00000 -0.00001 -0.00000 -0.00002 0.00012 D117 -0.00074 -0.00000 0.00001 -0.00000 0.00000 -0.00074 D118 -3.14087 -0.00000 0.00002 -0.00004 -0.00001 -3.14089 D119 3.13710 0.00000 0.00001 0.00002 0.00003 3.13713 D120 -0.00303 -0.00000 0.00002 -0.00001 0.00001 -0.00302 D121 0.00184 0.00000 -0.00001 -0.00000 -0.00001 0.00183 D122 -3.14122 0.00000 -0.00002 0.00003 0.00001 -3.14121 D123 -3.14096 -0.00000 0.00001 -0.00001 -0.00001 -3.14097 D124 -0.00083 0.00000 -0.00001 0.00002 0.00001 -0.00082 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002734 0.000006 NO RMS Displacement 0.000515 0.000004 NO Predicted change in Energy=-4.275340D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747412 -1.742621 2.565790 2 9 0 -3.544344 -1.091336 1.743458 3 9 0 -7.011861 -1.094698 -1.395401 4 8 0 -0.864677 0.257689 -1.278484 5 7 0 -2.114729 2.041144 0.696942 6 7 0 1.541106 -1.028371 0.242236 7 7 0 -1.824842 2.732462 -0.429918 8 7 0 -3.466544 3.759588 0.714178 9 7 0 8.629736 0.991414 -1.646235 10 6 0 -1.553939 -0.222436 -0.147873 11 6 0 -0.891213 -1.574277 0.259237 12 6 0 -1.417257 0.803794 1.000062 13 6 0 -3.033703 -0.459093 -0.479804 14 6 0 -0.806970 -2.534305 -0.931298 15 6 0 0.474486 -1.399650 0.874613 16 6 0 -3.958720 -0.879802 0.471182 17 6 0 -3.519682 -0.264655 -1.771592 18 6 0 2.646878 -0.984577 1.067306 19 6 0 -5.295211 -1.101009 0.199151 20 6 0 -4.854274 -0.473555 -2.097496 21 6 0 -3.096030 2.668215 1.360263 22 6 0 2.403264 -1.338594 2.363050 23 6 0 -5.718986 -0.888094 -1.101046 24 6 0 3.942818 -0.568965 0.499863 25 6 0 -2.663158 3.750200 -0.375212 26 6 0 5.124384 -0.632385 1.246865 27 6 0 4.000190 -0.098135 -0.815864 28 6 0 6.330479 -0.231591 0.700636 29 6 0 5.201864 0.304285 -1.372872 30 6 0 6.374273 0.240176 -0.615130 31 6 0 7.622175 0.655900 -1.185905 32 1 0 -1.536917 -2.013909 1.023167 33 1 0 -0.359792 1.030593 1.142962 34 1 0 -1.830415 0.415159 1.929044 35 1 0 -0.148482 -2.126935 -1.697909 36 1 0 -1.794457 -2.698808 -1.366471 37 1 0 -0.410377 -3.498632 -0.606602 38 1 0 -1.055220 1.211839 -1.358105 39 1 0 -2.820156 0.051866 -2.534692 40 1 0 -5.976366 -1.426743 0.974656 41 1 0 -5.223646 -0.320677 -3.104117 42 1 0 -3.498077 2.302991 2.294411 43 1 0 3.089433 -1.378783 3.195158 44 1 0 -2.689980 4.507636 -1.145543 45 1 0 5.109348 -1.004614 2.264604 46 1 0 3.086349 -0.051299 -1.394424 47 1 0 7.240537 -0.285101 1.286682 48 1 0 5.236892 0.669521 -2.392742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418097 0.000000 3 F 8.735969 4.677191 0.000000 4 O 4.623691 4.258241 6.295275 0.000000 5 N 5.099149 3.598809 6.180073 2.940349 0.000000 6 N 2.557148 5.302776 8.708587 3.123192 4.795186 7 N 5.968010 4.722466 6.518011 2.786842 1.353429 8 N 7.173577 4.959530 6.370533 4.796219 2.186494 9 N 9.345969 12.807657 15.782089 9.529820 11.046987 10 C 3.869257 2.879902 5.666222 1.408504 2.480321 11 C 2.834364 3.078189 6.358470 2.391942 3.841854 12 C 3.690736 2.944258 6.375116 2.407353 1.452371 13 C 5.021944 2.367145 4.131349 2.419988 2.912118 14 C 3.908004 4.090195 6.386590 2.814089 5.029526 15 C 1.747055 4.123220 7.828878 3.029183 4.309833 16 C 5.222980 1.354673 3.584965 3.732066 3.461675 17 C 6.261419 3.611036 3.609127 2.750464 3.658451 18 C 2.535361 6.228949 9.968364 4.401928 5.653765 19 C 6.521192 2.334633 2.342972 4.864062 4.498487 20 C 7.398355 4.104936 2.352432 4.137920 4.651635 21 C 5.973343 3.805529 6.089904 4.213379 1.340211 22 C 1.716446 5.984904 10.140513 5.146681 5.883094 23 C 7.482661 3.586304 1.341959 4.990854 4.980348 24 C 3.981977 7.607693 11.129843 5.192098 6.598892 25 C 7.102998 5.357773 6.589768 4.030889 2.090733 26 C 4.704261 8.695062 12.429149 6.560371 7.736597 27 C 4.971970 8.028485 11.072229 4.899751 6.652618 28 C 6.077224 9.966884 13.533527 7.478408 8.745678 29 C 6.288484 9.389113 12.293606 6.067454 7.799573 30 C 6.761013 10.281771 13.475135 7.269301 8.776569 31 C 8.190878 11.675836 14.739860 8.496693 10.013556 32 H 2.769737 2.323731 6.055529 3.302978 4.108983 33 H 3.307727 3.873571 7.430354 2.591465 2.073632 34 H 3.421499 2.289437 6.338689 3.353458 2.059790 35 H 4.373723 4.944425 6.947156 2.524932 5.193680 36 H 4.778919 3.913786 5.458507 3.100501 5.179516 37 H 3.806326 4.597782 7.069702 3.842884 5.940804 38 H 5.232138 4.595655 6.387728 0.976242 2.456323 39 H 6.477859 4.487085 4.492547 2.333307 3.859834 40 H 6.916696 2.572603 2.607618 5.834666 5.197654 41 H 8.356035 5.187769 2.591627 4.761098 5.449002 42 H 5.870674 3.439063 6.124188 4.887089 2.129348 43 H 2.452253 6.796842 11.099102 6.190840 6.709715 44 H 8.040857 6.358047 7.080059 4.627252 3.131972 45 H 4.434169 8.669804 12.662047 7.059451 7.995092 46 H 4.900458 7.409054 10.151972 3.964786 5.983589 47 H 6.776515 10.824617 14.525146 8.518755 9.658168 48 H 7.110619 9.865033 12.415277 6.216134 8.091590 6 7 8 9 10 6 N 0.000000 7 N 5.091686 0.000000 8 N 6.944339 2.249251 0.000000 9 N 7.608845 10.668124 12.631482 0.000000 10 C 3.221959 2.980665 4.500857 10.364639 0.000000 11 C 2.492886 4.460336 5.940489 10.043011 1.559621 12 C 3.561326 2.435309 3.608050 10.391350 1.545829 13 C 4.666294 3.413189 4.405703 11.811027 1.534890 14 C 3.026298 5.387605 7.028088 10.099170 2.552735 15 C 1.294383 4.905412 6.494243 8.864534 2.558479 16 C 5.506594 4.291138 4.671747 12.901710 2.568722 17 C 5.500031 3.695306 4.730371 12.214818 2.549979 18 C 1.380358 6.004527 7.746337 6.860206 4.438962 19 C 6.836838 5.209097 5.218686 14.201684 3.858683 20 C 6.832500 4.715594 5.267904 13.570862 3.841394 21 C 6.034713 2.196542 1.321288 12.220650 3.606714 22 C 2.310283 6.500081 7.947634 7.763521 4.817675 23 C 7.384648 5.359403 5.474439 14.481561 4.324264 24 C 2.458789 6.710426 8.583761 5.385882 5.545627 25 C 6.394671 1.319680 1.353621 11.694265 4.130846 26 C 3.742455 7.900984 9.663190 4.826410 6.834717 27 C 2.834080 6.487853 8.542551 4.827973 5.595535 28 C 4.876790 8.750602 10.578817 3.505727 7.929950 29 C 4.217309 7.493985 9.562228 3.506733 6.886141 30 C 5.069890 8.571539 10.535417 2.591264 7.955431 31 C 6.469602 9.702049 11.670599 1.157434 9.276316 32 H 3.324961 4.972163 6.095261 10.932452 2.140327 33 H 2.943476 2.741657 4.157305 9.412373 2.159242 34 H 4.036862 3.306755 3.916379 11.069302 2.190103 35 H 2.797448 5.294499 7.174876 9.315787 2.829317 36 H 4.062546 5.511511 6.988265 11.061637 2.770423 37 H 3.260522 6.392062 7.985385 10.147167 3.500232 38 H 3.784249 1.940656 4.074294 9.691748 1.941784 39 H 5.281937 3.550538 4.971939 11.522679 2.715779 40 H 7.563566 6.042100 5.767589 15.035118 4.718929 41 H 7.580289 5.293852 5.857931 13.991540 4.713362 42 H 6.379872 3.225854 2.149373 12.819235 4.015247 43 H 3.352589 7.361632 8.691315 7.729934 5.837285 44 H 7.104603 2.100434 2.149696 11.863830 4.965835 45 H 4.101571 8.325214 9.932138 5.627781 7.129603 46 H 2.453793 5.727076 7.868258 5.646219 4.807853 47 H 5.841818 9.707395 11.459881 3.487314 8.910931 48 H 4.846110 7.614230 9.744294 3.488879 7.207663 11 12 13 14 15 11 C 0.000000 12 C 2.545735 0.000000 13 C 2.525882 2.529385 0.000000 14 C 1.531707 3.904550 3.077124 0.000000 15 C 1.508083 2.906819 3.876401 2.488148 0.000000 16 C 3.152271 3.094066 1.391771 3.825946 4.481776 17 C 3.570466 3.639209 1.393807 3.635411 4.923819 18 C 3.676793 4.440720 5.910895 4.280787 2.220069 19 C 4.429761 4.394117 2.446927 4.845261 5.816772 20 C 4.740425 4.799956 2.435491 4.689070 6.171447 21 C 4.906344 2.534578 3.629020 6.128398 5.434332 22 C 3.916013 4.587368 6.198060 4.752689 2.437080 23 C 5.062471 5.077600 2.789396 5.183313 6.521044 24 C 4.943320 5.555634 7.045826 5.335847 3.586057 25 C 5.647333 3.482091 4.226866 6.576448 6.158557 26 C 6.168467 6.701985 8.340612 6.598686 4.727455 27 C 5.221175 5.784445 7.051162 5.390458 4.120952 28 C 7.358701 7.822347 9.441034 7.675212 5.973884 29 C 6.581669 7.049333 8.318948 6.660230 5.504788 30 C 7.539499 7.977121 9.434898 7.705060 6.302051 31 C 8.918514 9.301164 10.737296 9.016247 7.717543 32 H 1.092611 2.820338 2.629971 2.150249 2.108346 33 H 2.801558 1.090913 3.464439 4.148617 2.583430 34 H 2.761921 1.088459 2.831036 4.234186 3.117359 35 H 2.165063 4.180671 3.548236 1.089609 2.744977 36 H 2.173326 4.243935 2.708917 1.091590 3.443598 37 H 2.164260 4.701707 4.017053 1.092080 2.717113 38 H 3.225699 2.420439 2.734561 3.778542 3.760971 39 H 3.764466 3.876598 2.128203 3.648571 4.958319 40 H 5.137351 5.075571 3.422144 5.619788 6.451685 41 H 5.626157 5.709407 3.420823 5.397066 7.033006 42 H 5.096163 2.872758 3.942210 6.406769 5.613077 43 H 4.950090 5.467389 7.200276 5.791789 3.496186 44 H 6.496047 4.465634 5.022923 7.292500 6.999350 45 H 6.352381 6.889556 8.610381 6.896126 4.854903 46 H 4.568923 5.171772 6.201441 4.640877 3.713275 47 H 8.297167 8.730707 10.426446 8.645272 6.869605 48 H 7.044239 7.470399 8.563636 6.994897 6.134948 16 17 18 19 20 16 C 0.000000 17 C 2.366684 0.000000 18 C 6.633270 6.826719 0.000000 19 C 1.381717 2.781333 7.990245 0.000000 20 C 2.750484 1.389600 8.157475 2.421303 0.000000 21 C 3.758074 4.311580 6.812467 4.515710 4.991818 22 C 6.653157 7.302732 1.365148 8.000339 8.562512 23 C 2.360192 2.382278 8.642843 1.383990 1.382926 24 C 7.907702 7.806473 1.474512 9.258222 9.173015 25 C 4.881781 4.336194 7.259164 5.549039 5.060372 26 C 9.119522 9.163307 2.508848 10.482618 10.525379 27 C 8.100108 7.582192 2.482652 9.404280 8.954611 28 C 10.312151 10.155722 3.777612 11.668935 11.531990 29 C 9.419071 8.749174 3.760797 10.706759 10.112173 30 C 10.450127 9.974097 4.268967 11.774492 11.348440 31 C 11.799214 11.195152 5.702780 13.109689 12.560591 32 H 2.730571 3.847327 4.308783 3.954385 4.807919 33 H 4.129550 4.489677 3.620317 5.458285 5.741377 34 H 2.886515 4.124376 4.769487 4.158859 5.113371 35 H 4.558312 3.852078 4.094561 5.580338 5.003779 36 H 3.371911 3.010917 5.346710 4.154444 3.853391 37 H 4.539893 4.635039 4.297586 5.500857 5.578716 38 H 4.018901 2.902513 4.940889 5.074626 4.221382 39 H 3.346582 1.082518 6.628504 3.863795 2.145890 40 H 2.150239 3.863628 8.635070 1.082351 3.406725 41 H 3.833461 2.163852 8.932339 3.394940 1.083094 42 H 3.696827 4.808914 7.076325 4.382582 5.370040 43 H 7.572680 8.342079 2.208848 8.908169 9.588227 44 H 5.766107 4.884169 7.971396 6.328691 5.513860 45 H 9.244555 9.555029 2.738190 10.608027 10.889615 46 H 7.334842 6.620229 2.669130 8.596041 7.982864 47 H 11.244647 11.186411 4.651785 12.609259 12.560758 48 H 9.755088 8.828143 4.627758 10.989899 10.159992 21 22 23 24 25 21 C 0.000000 22 C 6.877669 0.000000 23 C 5.058189 8.841598 0.000000 24 C 7.795191 2.536537 9.798735 0.000000 25 C 2.090441 7.685215 5.601670 7.941024 0.000000 26 C 8.859009 3.024748 11.097602 1.399333 9.082070 27 C 7.921147 3.767547 9.755396 1.398610 7.707403 28 C 9.884486 4.405916 12.201093 2.419723 9.894323 29 C 9.050594 4.948569 10.989115 2.419691 8.644549 30 C 9.974176 5.208741 12.155493 2.794618 9.698091 31 C 11.198763 6.618921 13.430477 4.228448 10.771257 32 H 4.946389 4.216202 4.823841 5.691151 6.037288 33 H 3.196252 3.838768 6.118652 4.635149 3.873837 34 H 2.646046 4.603048 5.099108 6.028373 4.138304 35 H 6.405772 4.860481 5.737725 4.898592 6.527927 36 H 6.159067 5.777575 4.330250 6.398106 6.582320 37 H 7.007945 4.626140 5.936389 5.362604 7.594348 38 H 3.698035 5.684436 5.121183 5.621716 3.161459 39 H 4.700220 7.294202 3.367801 7.438533 4.285520 40 H 5.021326 8.494328 2.159844 9.967519 6.292872 41 H 5.778488 9.439059 2.140005 9.852633 5.529473 42 H 1.080585 6.934817 5.161840 8.175295 3.149348 43 H 7.616101 1.079281 9.812563 2.940865 8.493899 44 H 3.134870 8.510567 6.187954 8.513122 1.080665 45 H 9.035250 2.728393 11.339929 2.159836 9.486239 46 H 7.294236 4.030179 8.849872 2.142391 6.967569 47 H 10.750447 5.066323 13.191440 3.402149 10.822602 48 H 9.355074 5.888933 11.141181 3.402299 8.716180 26 27 28 29 30 26 C 0.000000 27 C 2.409167 0.000000 28 C 1.383353 2.783493 0.000000 29 C 2.783231 1.384276 2.420821 0.000000 30 C 2.406368 2.406453 1.398472 1.397435 0.000000 31 C 3.717123 3.718100 2.452581 2.452854 1.433830 32 H 6.806731 6.140992 8.073203 7.518391 8.387600 33 H 5.731708 4.911259 6.822645 6.147273 7.004518 34 H 7.066255 6.464824 8.278132 7.769678 8.591877 35 H 6.221615 4.701650 7.163958 5.885804 7.022959 36 H 7.679193 6.375312 8.739261 7.613614 8.713798 37 H 6.502638 5.573175 7.604050 6.822507 7.746627 38 H 6.955181 5.250450 7.801952 6.322577 7.529509 39 H 8.825197 7.035197 9.709883 8.109646 9.394557 40 H 11.132465 10.222663 12.367778 11.552497 12.563611 41 H 11.229869 9.506039 12.164781 10.586740 11.875240 42 H 9.168459 8.465414 10.274471 9.650532 10.496853 43 H 2.914444 4.307881 4.247714 5.306787 5.284837 44 H 9.654414 8.128972 10.355546 8.944330 10.032608 45 H 1.083777 3.397237 2.129488 3.866912 3.382662 46 H 3.386392 1.082603 3.866026 2.145299 3.391562 47 H 2.144830 3.867235 1.083752 3.402468 2.154813 48 H 3.867086 2.145990 3.402488 1.083863 2.153573 31 32 33 34 35 31 C 0.000000 32 H 9.792693 0.000000 33 H 8.323209 3.266339 0.000000 34 H 9.955517 2.609047 1.777475 0.000000 35 H 8.269790 3.056923 4.252667 4.737713 0.000000 36 H 9.997981 2.499156 4.718469 4.534148 1.773731 37 H 9.061877 2.475811 4.855657 4.874809 1.772313 38 H 8.696890 4.038309 2.602270 3.470011 3.476355 39 H 10.546391 4.309582 4.531715 4.586558 3.547566 40 H 13.925723 4.478374 6.132923 4.635986 6.449582 41 H 13.024913 5.787355 6.597022 6.114588 5.567520 42 H 11.767987 4.908955 3.576824 2.545290 6.839784 43 H 6.624152 5.150150 4.681213 5.387595 5.914890 44 H 11.008089 6.968745 4.770415 5.190405 7.126138 45 H 4.580132 6.836130 5.942360 7.091450 6.678764 46 H 4.595359 5.574152 4.414148 5.952948 3.855451 47 H 2.672978 8.949968 7.714707 9.120591 8.179104 48 H 2.673241 8.046970 6.629815 8.287905 6.107800 36 37 38 39 40 36 H 0.000000 37 H 1.769971 0.000000 38 H 3.979912 4.813430 0.000000 39 H 3.159590 4.704318 2.417622 0.000000 40 H 4.958567 6.146002 6.051576 4.946056 0.000000 41 H 4.520427 6.285263 4.772100 2.497958 4.292594 42 H 6.428248 7.183912 4.527586 5.370976 4.668467 43 H 6.811997 5.585321 6.679946 8.354711 9.333898 44 H 7.265232 8.341904 3.685092 4.669108 7.107210 45 H 7.982325 6.703082 7.485892 9.328796 11.168492 46 H 5.552689 4.973114 4.330062 6.016450 9.467693 47 H 9.720922 8.511627 8.834892 10.767265 13.269787 48 H 7.863762 7.242613 6.399630 8.081935 11.894153 41 42 43 44 45 41 H 0.000000 42 H 6.245425 0.000000 43 H 10.483689 7.600138 0.000000 44 H 5.793797 4.164945 9.321654 0.000000 45 H 11.664549 9.221112 2.255214 10.141179 0.000000 46 H 8.488324 7.906002 4.777707 7.362867 4.288335 47 H 13.215001 11.091960 4.697882 11.291644 2.452753 48 H 10.531354 10.046757 6.327066 8.895051 4.950744 46 47 48 46 H 0.000000 47 H 4.949774 0.000000 48 H 2.478115 4.296982 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747136 0.0627363 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4892815713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000008 -0.000043 -0.000059 Rot= 1.000000 -0.000009 -0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1641 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503092 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002285 -0.000002226 -0.000010860 2 9 0.000002295 -0.000003888 -0.000000123 3 9 -0.000013322 -0.000000208 -0.000003102 4 8 -0.000000003 -0.000001862 -0.000003815 5 7 -0.000010943 0.000022343 0.000017461 6 7 -0.000006454 0.000002479 0.000011615 7 7 0.000000918 0.000000496 0.000000386 8 7 -0.000001365 -0.000006134 0.000000284 9 7 -0.000014156 0.000011822 0.000013478 10 6 0.000002452 -0.000014952 0.000010838 11 6 0.000001034 0.000016439 -0.000008505 12 6 0.000001642 -0.000006365 -0.000013611 13 6 -0.000002760 -0.000002264 -0.000003330 14 6 -0.000002119 0.000002614 0.000001618 15 6 0.000002009 -0.000000409 -0.000003322 16 6 0.000014319 0.000000226 0.000001259 17 6 0.000002504 0.000002748 0.000001177 18 6 0.000008682 0.000001133 -0.000000504 19 6 -0.000022769 -0.000000587 -0.000015995 20 6 -0.000006324 -0.000000468 -0.000000928 21 6 0.000007993 -0.000007862 -0.000006126 22 6 -0.000000729 -0.000003636 -0.000003807 23 6 0.000021574 0.000001600 0.000016545 24 6 0.000000317 -0.000004577 -0.000004592 25 6 0.000007371 -0.000003673 0.000010605 26 6 -0.000003311 0.000004253 -0.000011734 27 6 -0.000001170 -0.000006423 0.000009701 28 6 -0.000010680 0.000001595 -0.000010981 29 6 0.000006358 0.000002792 0.000004544 30 6 -0.000003093 0.000010372 0.000012695 31 6 0.000022899 -0.000017870 -0.000028495 32 1 -0.000001755 -0.000006236 0.000003598 33 1 0.000001733 0.000000186 0.000001812 34 1 0.000000118 -0.000002389 0.000003303 35 1 -0.000001129 0.000001918 -0.000000980 36 1 -0.000003710 -0.000000072 -0.000005053 37 1 0.000002410 -0.000002216 -0.000005639 38 1 0.000001399 0.000004788 0.000001573 39 1 -0.000000444 0.000003370 0.000002122 40 1 0.000003664 -0.000000842 0.000000878 41 1 0.000001140 0.000003292 0.000002727 42 1 -0.000002037 0.000000426 0.000006825 43 1 0.000001046 -0.000003551 -0.000001608 44 1 -0.000002713 0.000002201 0.000006912 45 1 0.000000771 -0.000003157 0.000004461 46 1 -0.000002411 0.000002079 -0.000002601 47 1 0.000000773 -0.000000546 -0.000000932 48 1 0.000000263 0.000003240 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028495 RMS 0.000007564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027983 RMS 0.000003945 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= -2.38D-08 DEPred=-4.28D-08 R= 5.58D-01 Trust test= 5.58D-01 RLast= 2.28D-03 DXMaxT set to 1.67D-01 ITU= 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00177 0.00322 0.00432 0.00645 0.00702 Eigenvalues --- 0.00781 0.01023 0.01266 0.01506 0.01524 Eigenvalues --- 0.01709 0.01745 0.01816 0.02015 0.02107 Eigenvalues --- 0.02120 0.02173 0.02179 0.02199 0.02210 Eigenvalues --- 0.02211 0.02219 0.02229 0.02236 0.02241 Eigenvalues --- 0.02266 0.02273 0.02304 0.02310 0.02318 Eigenvalues --- 0.02428 0.02488 0.02524 0.02720 0.02946 Eigenvalues --- 0.03042 0.03868 0.04830 0.04925 0.05363 Eigenvalues --- 0.05593 0.05685 0.05797 0.05871 0.06001 Eigenvalues --- 0.06869 0.08091 0.08449 0.09348 0.12771 Eigenvalues --- 0.14773 0.15619 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16009 Eigenvalues --- 0.16032 0.16077 0.16102 0.16202 0.17104 Eigenvalues --- 0.17777 0.19055 0.19752 0.21969 0.22286 Eigenvalues --- 0.22706 0.22778 0.23498 0.23855 0.24097 Eigenvalues --- 0.24367 0.24618 0.24777 0.24953 0.24988 Eigenvalues --- 0.25013 0.25421 0.25764 0.25885 0.26532 Eigenvalues --- 0.27570 0.27891 0.28815 0.29375 0.30768 Eigenvalues --- 0.31407 0.32666 0.33013 0.34211 0.34573 Eigenvalues --- 0.34662 0.34728 0.34805 0.34959 0.35239 Eigenvalues --- 0.35374 0.35518 0.35525 0.35574 0.35632 Eigenvalues --- 0.35696 0.35709 0.35797 0.35958 0.36133 Eigenvalues --- 0.36295 0.40591 0.41875 0.42173 0.42657 Eigenvalues --- 0.43100 0.43413 0.44970 0.45918 0.46340 Eigenvalues --- 0.46816 0.47117 0.47534 0.47987 0.48074 Eigenvalues --- 0.48572 0.48741 0.49589 0.50481 0.52411 Eigenvalues --- 0.52806 0.53328 0.55666 0.56310 0.61523 Eigenvalues --- 0.62932 0.66668 1.30560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.93509667D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.24425 0.00236 -0.38973 0.14312 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036205 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30146 -0.00001 0.00006 -0.00003 0.00003 3.30148 R2 3.24361 0.00000 -0.00002 0.00001 -0.00001 3.24360 R3 2.55996 0.00000 0.00001 -0.00000 0.00001 2.55997 R4 2.53593 0.00001 -0.00001 0.00002 0.00001 2.53594 R5 2.66169 0.00000 -0.00003 0.00001 -0.00002 2.66167 R6 1.84483 0.00000 -0.00001 0.00001 -0.00000 1.84483 R7 2.55761 0.00000 -0.00001 0.00000 -0.00001 2.55760 R8 2.74458 0.00001 -0.00002 0.00003 0.00001 2.74459 R9 2.53263 -0.00001 0.00001 -0.00001 -0.00000 2.53263 R10 2.44603 -0.00001 -0.00001 -0.00001 -0.00001 2.44602 R11 2.60850 0.00000 0.00002 0.00000 0.00002 2.60852 R12 2.49383 -0.00001 -0.00001 -0.00001 -0.00001 2.49382 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00001 2.49687 R14 2.55797 -0.00000 0.00003 -0.00001 0.00002 2.55799 R15 2.18723 -0.00001 0.00001 -0.00001 -0.00000 2.18723 R16 2.94726 -0.00001 0.00001 -0.00004 -0.00003 2.94723 R17 2.92119 0.00000 -0.00002 0.00003 0.00001 2.92120 R18 2.90052 -0.00000 -0.00000 0.00001 0.00001 2.90053 R19 2.89451 0.00000 -0.00001 0.00001 -0.00000 2.89450 R20 2.84986 -0.00000 -0.00000 -0.00001 -0.00001 2.84986 R21 2.06474 0.00001 -0.00001 0.00001 0.00000 2.06474 R22 2.06153 0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05689 0.00000 -0.00001 0.00001 0.00000 2.05689 R24 2.63007 -0.00000 -0.00002 -0.00000 -0.00002 2.63005 R25 2.63391 -0.00000 0.00002 -0.00000 0.00002 2.63393 R26 2.05906 -0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06281 0.00000 -0.00000 0.00001 0.00001 2.06281 R28 2.06373 0.00000 0.00000 0.00001 0.00001 2.06374 R29 2.61107 0.00001 0.00001 0.00002 0.00002 2.61109 R30 2.62596 0.00000 -0.00002 0.00001 -0.00001 2.62595 R31 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 -0.00001 -0.00000 -0.00001 2.57975 R33 2.78642 -0.00000 -0.00001 -0.00000 -0.00001 2.78641 R34 2.61536 -0.00001 -0.00001 -0.00002 -0.00003 2.61534 R35 2.04535 -0.00000 0.00000 -0.00000 -0.00000 2.04535 R36 2.61335 -0.00000 0.00002 -0.00000 0.00001 2.61336 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 -0.00000 0.00001 0.00000 2.04201 R39 2.03955 0.00000 -0.00000 0.00000 0.00000 2.03955 R40 2.64436 -0.00001 0.00000 -0.00001 -0.00001 2.64435 R41 2.64299 -0.00001 -0.00000 -0.00001 -0.00001 2.64298 R42 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 R43 2.61416 -0.00000 0.00001 -0.00001 0.00001 2.61417 R44 2.04804 0.00001 -0.00001 0.00001 0.00001 2.04805 R45 2.61590 0.00001 -0.00000 0.00001 0.00001 2.61591 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04583 R47 2.64273 -0.00001 -0.00001 -0.00001 -0.00001 2.64271 R48 2.04799 0.00000 -0.00001 0.00000 -0.00000 2.04799 R49 2.64077 -0.00001 0.00001 -0.00001 -0.00000 2.64077 R50 2.04820 -0.00000 -0.00001 0.00000 -0.00000 2.04820 R51 2.70955 0.00001 -0.00001 0.00002 0.00001 2.70956 A1 1.56095 0.00000 -0.00001 0.00001 -0.00000 1.56095 A2 1.87876 0.00000 0.00002 0.00001 0.00003 1.87879 A3 2.10143 -0.00001 -0.00002 -0.00001 -0.00003 2.10140 A4 1.90701 0.00000 0.00001 0.00000 0.00002 1.90703 A5 2.27437 0.00000 0.00001 0.00000 0.00001 2.27438 A6 1.95757 0.00001 -0.00000 0.00002 0.00002 1.95758 A7 1.79604 -0.00000 -0.00000 -0.00001 -0.00001 1.79603 A8 1.79402 0.00000 -0.00001 -0.00000 -0.00001 1.79401 A9 1.87240 0.00000 0.00003 -0.00004 -0.00001 1.87239 A10 1.90342 -0.00000 -0.00003 0.00004 0.00001 1.90343 A11 1.92917 0.00000 -0.00003 0.00004 0.00001 1.92918 A12 1.92198 -0.00000 0.00000 -0.00002 -0.00002 1.92196 A13 1.90972 -0.00000 0.00002 -0.00002 -0.00000 1.90972 A14 1.92644 0.00000 0.00001 0.00000 0.00001 1.92645 A15 1.94309 -0.00000 0.00002 -0.00001 0.00001 1.94309 A16 1.97247 -0.00000 0.00000 -0.00001 -0.00001 1.97246 A17 1.85475 0.00000 -0.00001 0.00003 0.00001 1.85476 A18 1.91764 0.00001 -0.00003 0.00003 0.00001 1.91765 A19 1.90049 -0.00000 -0.00000 -0.00001 -0.00001 1.90048 A20 1.87179 -0.00000 0.00003 -0.00003 -0.00000 1.87179 A21 1.94780 0.00001 -0.00007 0.00011 0.00005 1.94785 A22 1.89202 -0.00001 -0.00001 -0.00002 -0.00003 1.89198 A23 1.87552 -0.00000 0.00004 -0.00004 0.00000 1.87552 A24 1.89758 -0.00000 0.00001 0.00001 0.00002 1.89760 A25 1.94250 -0.00000 0.00003 -0.00005 -0.00002 1.94248 A26 1.90750 0.00000 0.00000 -0.00002 -0.00002 1.90748 A27 2.14076 -0.00001 0.00005 -0.00003 0.00002 2.14078 A28 2.11188 0.00000 -0.00003 0.00003 -0.00001 2.11188 A29 2.03053 0.00000 -0.00002 0.00000 -0.00001 2.03052 A30 1.92385 -0.00000 0.00002 -0.00001 0.00001 1.92385 A31 1.93324 0.00000 0.00001 0.00001 0.00001 1.93326 A32 1.92019 0.00000 -0.00001 0.00002 0.00001 1.92020 A33 1.89923 -0.00000 -0.00000 -0.00001 -0.00001 1.89922 A34 1.89637 -0.00000 -0.00001 -0.00001 -0.00002 1.89635 A35 1.89018 -0.00000 -0.00000 -0.00000 -0.00000 1.89017 A36 1.98287 -0.00000 -0.00000 -0.00001 -0.00001 1.98285 A37 2.11033 -0.00000 -0.00001 -0.00001 -0.00002 2.11031 A38 2.18964 0.00001 0.00001 0.00002 0.00004 2.18968 A39 2.07788 -0.00000 0.00001 -0.00001 -0.00000 2.07788 A40 2.04404 0.00000 -0.00002 0.00001 -0.00002 2.04403 A41 2.16126 -0.00000 0.00002 0.00000 0.00002 2.16128 A42 2.13088 -0.00000 0.00001 -0.00001 0.00000 2.13089 A43 2.05874 -0.00000 0.00001 -0.00000 0.00001 2.05875 A44 2.09353 0.00000 -0.00001 0.00001 -0.00001 2.09352 A45 2.00001 -0.00000 -0.00001 -0.00001 -0.00002 1.99999 A46 2.07485 -0.00000 -0.00000 0.00000 -0.00000 2.07485 A47 2.20832 0.00001 0.00001 0.00001 0.00002 2.20834 A48 2.04486 -0.00000 0.00000 -0.00001 -0.00001 2.04485 A49 2.11279 -0.00000 -0.00000 -0.00001 -0.00002 2.11278 A50 2.12553 0.00000 0.00000 0.00002 0.00002 2.12555 A51 2.06758 0.00000 0.00001 0.00000 0.00001 2.06759 A52 2.12267 -0.00000 0.00000 -0.00001 -0.00001 2.12267 A53 2.09293 0.00000 -0.00001 0.00001 -0.00000 2.09293 A54 1.92813 -0.00000 -0.00001 0.00000 -0.00000 1.92813 A55 2.14379 0.00000 -0.00003 0.00002 -0.00001 2.14378 A56 2.21125 -0.00000 0.00004 -0.00002 0.00002 2.21126 A57 1.92336 -0.00000 0.00002 -0.00000 0.00002 1.92338 A58 2.11004 0.00000 -0.00002 0.00000 -0.00002 2.11002 A59 2.24976 0.00000 0.00000 0.00000 0.00000 2.24977 A60 2.06847 -0.00000 0.00001 -0.00000 0.00001 2.06848 A61 2.08347 -0.00000 -0.00000 -0.00001 -0.00001 2.08346 A62 2.13125 0.00000 -0.00001 0.00001 -0.00000 2.13124 A63 2.12223 0.00000 0.00001 0.00000 0.00001 2.12224 A64 2.08630 0.00000 -0.00001 0.00001 0.00000 2.08630 A65 2.07466 -0.00000 -0.00000 -0.00001 -0.00001 2.07464 A66 1.99954 0.00000 0.00000 0.00001 0.00001 1.99956 A67 2.12557 0.00000 0.00000 0.00001 0.00001 2.12558 A68 2.15807 -0.00000 -0.00000 -0.00002 -0.00002 2.15805 A69 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A70 2.10035 -0.00000 0.00001 0.00000 0.00001 2.10036 A71 2.07419 -0.00000 -0.00001 -0.00000 -0.00001 2.07418 A72 2.10832 0.00000 0.00001 0.00000 0.00001 2.10833 A73 2.07451 0.00000 -0.00001 0.00000 -0.00000 2.07451 A74 2.10035 -0.00000 -0.00000 -0.00001 -0.00001 2.10034 A75 2.09041 0.00001 -0.00001 0.00002 0.00001 2.09042 A76 2.09937 -0.00000 0.00000 -0.00001 -0.00001 2.09936 A77 2.09340 -0.00000 0.00001 -0.00000 0.00000 2.09340 A78 2.09068 0.00000 -0.00001 0.00001 -0.00000 2.09068 A79 2.09976 -0.00000 0.00001 -0.00000 0.00001 2.09977 A80 2.09274 -0.00000 0.00000 -0.00001 -0.00000 2.09274 A81 2.09367 -0.00001 0.00001 -0.00002 -0.00001 2.09366 A82 2.09393 0.00001 -0.00001 0.00002 0.00001 2.09394 A83 2.09558 0.00000 -0.00000 0.00000 0.00000 2.09558 A84 3.14118 -0.00001 0.00004 -0.00011 -0.00007 3.14111 A85 3.14155 -0.00003 -0.00003 -0.00055 -0.00058 3.14098 D1 0.00654 0.00000 -0.00002 0.00001 -0.00001 0.00653 D2 3.12153 0.00000 -0.00002 0.00007 0.00004 3.12158 D3 -0.00451 -0.00000 0.00002 -0.00005 -0.00002 -0.00453 D4 3.13136 0.00000 0.00002 0.00001 0.00002 3.13138 D5 -2.81331 0.00000 0.00025 0.00005 0.00031 -2.81300 D6 -0.73199 -0.00000 0.00026 0.00003 0.00029 -0.73170 D7 1.38890 0.00000 0.00023 0.00008 0.00031 1.38921 D8 3.11505 0.00000 0.00001 0.00002 0.00003 3.11508 D9 -0.00001 0.00000 -0.00005 0.00000 -0.00004 -0.00006 D10 -0.98019 -0.00000 -0.00002 -0.00023 -0.00025 -0.98044 D11 1.10914 0.00000 -0.00006 -0.00016 -0.00022 1.10892 D12 -3.11435 -0.00000 -0.00004 -0.00022 -0.00026 -3.11461 D13 2.12855 -0.00000 0.00005 -0.00021 -0.00016 2.12840 D14 -2.06530 -0.00000 0.00001 -0.00014 -0.00012 -2.06543 D15 -0.00561 -0.00000 0.00003 -0.00019 -0.00016 -0.00577 D16 -0.00449 0.00000 -0.00002 0.00016 0.00014 -0.00435 D17 -3.14067 0.00000 -0.00003 0.00002 -0.00001 -3.14068 D18 -3.11607 0.00000 -0.00008 0.00014 0.00006 -3.11601 D19 0.03093 0.00000 -0.00009 0.00000 -0.00009 0.03084 D20 -0.00661 0.00000 0.00001 0.00003 0.00004 -0.00656 D21 -3.12019 -0.00000 0.00001 -0.00003 -0.00001 -3.12020 D22 0.00306 -0.00000 0.00001 -0.00007 -0.00006 0.00300 D23 -3.13362 -0.00000 -0.00001 -0.00004 -0.00005 -3.13367 D24 0.00454 -0.00000 0.00010 -0.00017 -0.00007 0.00447 D25 -3.14036 0.00000 -0.00001 0.00007 0.00006 -3.14030 D26 0.00674 -0.00000 0.00008 -0.00025 -0.00017 0.00658 D27 -3.14052 -0.00000 0.00009 -0.00010 -0.00001 -3.14053 D28 -0.00714 0.00000 -0.00011 0.00026 0.00015 -0.00700 D29 3.13782 0.00000 0.00000 0.00002 0.00002 3.13785 D30 -0.91095 -0.00000 -0.00011 0.00015 0.00004 -0.91091 D31 1.25708 0.00000 -0.00013 0.00018 0.00005 1.25712 D32 -2.97788 -0.00000 -0.00010 0.00015 0.00005 -2.97783 D33 -2.98031 -0.00000 -0.00010 0.00014 0.00004 -2.98027 D34 -0.81228 0.00000 -0.00012 0.00017 0.00005 -0.81223 D35 1.23595 0.00000 -0.00009 0.00014 0.00005 1.23600 D36 1.18247 -0.00000 -0.00012 0.00016 0.00004 1.18251 D37 -2.93269 0.00000 -0.00014 0.00019 0.00005 -2.93264 D38 -0.88446 -0.00000 -0.00011 0.00016 0.00005 -0.88441 D39 1.16966 -0.00000 -0.00004 -0.00012 -0.00016 1.16951 D40 -0.91638 -0.00000 0.00001 -0.00017 -0.00016 -0.91654 D41 -3.01832 0.00000 -0.00001 -0.00013 -0.00014 -3.01846 D42 -3.06329 -0.00000 -0.00002 -0.00016 -0.00018 -3.06347 D43 1.13385 -0.00000 0.00003 -0.00021 -0.00018 1.13367 D44 -0.96810 0.00000 0.00001 -0.00017 -0.00016 -0.96825 D45 -0.95288 -0.00000 0.00001 -0.00019 -0.00018 -0.95307 D46 -3.03892 -0.00000 0.00006 -0.00025 -0.00019 -3.03911 D47 1.14231 -0.00000 0.00004 -0.00020 -0.00016 1.14215 D48 -3.09296 -0.00000 -0.00000 -0.00021 -0.00021 -3.09316 D49 0.05369 -0.00000 0.00002 -0.00024 -0.00022 0.05347 D50 1.13198 -0.00000 -0.00003 -0.00017 -0.00020 1.13178 D51 -2.00456 -0.00000 -0.00001 -0.00020 -0.00021 -2.00477 D52 -0.98573 -0.00000 -0.00005 -0.00013 -0.00018 -0.98591 D53 2.16092 -0.00000 -0.00002 -0.00016 -0.00019 2.16073 D54 1.12523 -0.00000 -0.00010 -0.00008 -0.00018 1.12505 D55 -0.97770 -0.00000 -0.00012 -0.00007 -0.00018 -0.97789 D56 -3.06696 -0.00000 -0.00011 -0.00008 -0.00019 -3.06716 D57 -1.07345 -0.00000 -0.00010 -0.00008 -0.00018 -1.07362 D58 3.10680 0.00000 -0.00011 -0.00007 -0.00018 3.10662 D59 1.01755 -0.00000 -0.00011 -0.00009 -0.00019 1.01735 D60 -3.11872 0.00000 -0.00011 -0.00006 -0.00017 -3.11889 D61 1.06153 0.00000 -0.00013 -0.00005 -0.00017 1.06136 D62 -1.02772 -0.00000 -0.00012 -0.00006 -0.00019 -1.02791 D63 1.94463 0.00000 0.00004 0.00002 0.00007 1.94470 D64 -1.22688 0.00000 0.00004 0.00009 0.00013 -1.22675 D65 -2.15666 -0.00000 0.00005 0.00003 0.00008 -2.15659 D66 0.95501 0.00000 0.00004 0.00009 0.00014 0.95515 D67 -0.09356 -0.00000 0.00004 0.00002 0.00006 -0.09350 D68 3.01812 0.00000 0.00004 0.00008 0.00012 3.01824 D69 -0.00010 -0.00000 0.00002 -0.00001 0.00001 -0.00009 D70 -3.14082 -0.00000 0.00003 -0.00004 -0.00001 -3.14083 D71 3.13666 -0.00000 0.00000 0.00002 0.00002 3.13668 D72 -0.00406 -0.00000 0.00001 -0.00001 0.00000 -0.00406 D73 3.14032 0.00000 -0.00003 0.00002 -0.00000 3.14032 D74 0.00704 -0.00000 -0.00003 0.00001 -0.00001 0.00703 D75 0.00348 0.00000 -0.00000 -0.00001 -0.00001 0.00347 D76 -3.12981 -0.00000 -0.00000 -0.00002 -0.00002 -3.12983 D77 -3.13912 0.00000 0.00000 -0.00001 -0.00001 -3.13913 D78 0.00264 0.00000 0.00001 -0.00001 -0.00001 0.00263 D79 0.00162 0.00000 -0.00001 0.00001 0.00001 0.00163 D80 -3.13981 0.00000 -0.00000 0.00001 0.00001 -3.13980 D81 -0.00057 0.00000 -0.00001 0.00002 0.00001 -0.00056 D82 -3.14095 -0.00000 0.00000 -0.00001 -0.00000 -3.14095 D83 3.13255 0.00000 -0.00001 0.00003 0.00002 3.13257 D84 -0.00783 0.00000 0.00000 0.00000 0.00001 -0.00782 D85 0.00191 0.00000 -0.00002 0.00008 0.00005 0.00197 D86 -3.13336 0.00000 -0.00002 0.00002 0.00000 -3.13336 D87 3.13815 0.00000 0.00000 0.00004 0.00004 3.13819 D88 0.00287 -0.00000 0.00001 -0.00001 -0.00001 0.00286 D89 -3.02779 -0.00000 -0.00018 -0.00028 -0.00046 -3.02824 D90 0.11449 -0.00000 -0.00019 -0.00024 -0.00043 0.11406 D91 0.11937 -0.00000 -0.00020 -0.00024 -0.00045 0.11892 D92 -3.02153 -0.00000 -0.00022 -0.00020 -0.00042 -3.02195 D93 -3.14150 0.00000 -0.00000 0.00001 0.00001 -3.14150 D94 0.00160 0.00000 -0.00001 -0.00000 -0.00001 0.00159 D95 -0.00008 0.00000 -0.00001 0.00001 -0.00000 -0.00008 D96 -3.14016 0.00000 -0.00001 -0.00000 -0.00001 -3.14017 D97 3.14102 -0.00000 0.00001 -0.00002 -0.00001 3.14100 D98 -0.00210 -0.00000 0.00001 -0.00001 -0.00000 -0.00210 D99 -0.00177 0.00000 -0.00000 0.00000 0.00000 -0.00177 D100 3.13830 0.00000 0.00000 0.00001 0.00001 3.13831 D101 -3.13559 0.00000 -0.00003 0.00001 -0.00001 -3.13560 D102 0.01360 -0.00000 -0.00004 -0.00000 -0.00004 0.01356 D103 0.00532 -0.00000 -0.00001 -0.00003 -0.00004 0.00528 D104 -3.12868 -0.00000 -0.00003 -0.00004 -0.00007 -3.12875 D105 3.13671 -0.00000 0.00003 -0.00002 0.00001 3.13672 D106 -0.00313 -0.00000 0.00003 -0.00002 0.00001 -0.00312 D107 -0.00421 0.00000 0.00001 0.00002 0.00004 -0.00418 D108 3.13913 0.00000 0.00001 0.00002 0.00004 3.13917 D109 -0.00288 -0.00000 0.00000 0.00001 0.00001 -0.00287 D110 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D111 3.13123 0.00000 0.00002 0.00002 0.00004 3.13127 D112 -0.00663 0.00000 0.00002 0.00001 0.00003 -0.00660 D113 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D114 -3.13969 -0.00000 -0.00001 -0.00000 -0.00001 -3.13971 D115 3.14050 0.00000 -0.00000 -0.00000 -0.00000 3.14049 D116 0.00012 -0.00000 -0.00001 -0.00000 -0.00001 0.00010 D117 -0.00074 0.00000 0.00001 0.00001 0.00002 -0.00071 D118 -3.14089 0.00000 0.00001 0.00001 0.00003 -3.14086 D119 3.13713 0.00000 0.00001 0.00002 0.00003 3.13717 D120 -0.00302 0.00000 0.00001 0.00002 0.00004 -0.00298 D121 0.00183 -0.00000 -0.00001 -0.00002 -0.00003 0.00180 D122 -3.14121 -0.00000 -0.00001 -0.00002 -0.00003 -3.14124 D123 -3.14097 -0.00000 -0.00000 -0.00001 -0.00002 -3.14099 D124 -0.00082 -0.00000 -0.00001 -0.00001 -0.00002 -0.00084 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002073 0.000006 NO RMS Displacement 0.000362 0.000004 NO Predicted change in Energy=-1.957093D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747344 -1.742873 2.565682 2 9 0 -3.544272 -1.091829 1.743398 3 9 0 -7.012024 -1.094665 -1.395207 4 8 0 -0.864778 0.257532 -1.278571 5 7 0 -2.114454 2.041158 0.696896 6 7 0 1.541017 -1.028373 0.242200 7 7 0 -1.824170 2.732581 -0.429790 8 7 0 -3.466049 3.759769 0.714017 9 7 0 8.629577 0.992044 -1.645983 10 6 0 -1.553999 -0.222552 -0.147930 11 6 0 -0.891290 -1.574393 0.259154 12 6 0 -1.417217 0.803668 1.000009 13 6 0 -3.033790 -0.459179 -0.479779 14 6 0 -0.807073 -2.534419 -0.931384 15 6 0 0.474412 -1.399777 0.874514 16 6 0 -3.958732 -0.880076 0.471181 17 6 0 -3.519879 -0.264503 -1.771498 18 6 0 2.646799 -0.984620 1.067279 19 6 0 -5.295254 -1.101254 0.199215 20 6 0 -4.854487 -0.473369 -2.097337 21 6 0 -3.095778 2.668316 1.360100 22 6 0 2.403167 -1.338730 2.362989 23 6 0 -5.719126 -0.888109 -1.100897 24 6 0 3.942724 -0.568942 0.499865 25 6 0 -2.662329 3.750441 -0.375140 26 6 0 5.124214 -0.631881 1.247021 27 6 0 4.000168 -0.098500 -0.815993 28 6 0 6.330301 -0.231044 0.700795 29 6 0 5.201832 0.303967 -1.372999 30 6 0 6.374170 0.240298 -0.615113 31 6 0 7.622071 0.656037 -1.185895 32 1 0 -1.536984 -2.014037 1.023088 33 1 0 -0.359726 1.030311 1.142987 34 1 0 -1.830478 0.415081 1.928965 35 1 0 -0.148733 -2.126975 -1.698084 36 1 0 -1.794591 -2.699063 -1.366442 37 1 0 -0.410302 -3.498695 -0.606745 38 1 0 -1.055050 1.211745 -1.358059 39 1 0 -2.820429 0.052189 -2.534595 40 1 0 -5.976331 -1.427130 0.974728 41 1 0 -5.223934 -0.320300 -3.103900 42 1 0 -3.498099 2.303009 2.294099 43 1 0 3.089320 -1.378973 3.195108 44 1 0 -2.688883 4.507972 -1.145385 45 1 0 5.109139 -1.003742 2.264896 46 1 0 3.086385 -0.051997 -1.394674 47 1 0 7.240293 -0.284188 1.286973 48 1 0 5.236909 0.668890 -2.392976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417915 0.000000 3 F 8.735938 4.677195 0.000000 4 O 4.623726 4.258258 6.295290 0.000000 5 N 5.099132 3.599327 6.180329 2.940321 0.000000 6 N 2.557146 5.302620 8.708616 3.123162 4.794918 7 N 5.967850 4.723094 6.518717 2.786886 1.353423 8 N 7.173592 4.960217 6.370894 4.796112 2.186487 9 N 9.345988 12.807538 15.782171 9.529810 11.046445 10 C 3.869269 2.879922 5.666244 1.408494 2.480367 11 C 2.834357 3.078013 6.358493 2.391913 3.841869 12 C 3.690736 2.944469 6.375155 2.407360 1.452377 13 C 5.021919 2.367140 4.131367 2.419991 2.912289 14 C 3.907969 4.089962 6.386661 2.814046 5.029557 15 C 1.747070 4.123059 7.828886 3.029172 4.309735 16 C 5.222883 1.354679 3.584975 3.732069 3.462068 17 C 6.261462 3.611033 3.609133 2.750465 3.658451 18 C 2.535367 6.228803 9.968390 4.401945 5.653499 19 C 6.521107 2.334637 2.342973 4.864080 4.498880 20 C 7.398371 4.104925 2.352437 4.137918 4.651705 21 C 5.973408 3.806147 6.090052 4.213292 1.340210 22 C 1.716440 5.984721 10.140484 5.146696 5.882892 23 C 7.482624 3.586295 1.341964 4.990868 4.980595 24 C 3.981980 7.607555 11.129877 5.192106 6.598549 25 C 7.102873 5.358508 6.590557 4.030856 2.090712 26 C 4.704271 8.694860 12.429151 6.560312 7.736026 27 C 4.971977 8.028435 11.072317 4.899841 6.652487 28 C 6.077240 9.966703 13.533540 7.478352 8.745102 29 C 6.288499 9.389063 12.293695 6.067522 7.799381 30 C 6.761035 10.281665 13.475194 7.269308 8.776173 31 C 8.190908 11.675745 14.739929 8.496705 10.013161 32 H 2.769708 2.323471 6.055531 3.302956 4.109073 33 H 3.307600 3.873668 7.430412 2.591565 2.073615 34 H 3.421600 2.289607 6.338602 3.353459 2.059797 35 H 4.373807 4.944190 6.947097 2.524794 5.193585 36 H 4.778842 3.913527 5.458619 3.100601 5.179708 37 H 3.806225 4.597602 7.069920 3.842803 5.940840 38 H 5.232030 4.595837 6.387992 0.976241 2.456237 39 H 6.477969 4.487088 4.492543 2.333310 3.859655 40 H 6.916548 2.572585 2.607640 5.834674 5.198106 41 H 8.356078 5.187757 2.591628 4.761088 5.448981 42 H 5.870835 3.439524 6.123956 4.886956 2.129342 43 H 2.452234 6.796650 11.099053 6.190868 6.709518 44 H 8.040693 6.358815 7.081066 4.627239 3.131954 45 H 4.434190 8.669558 12.662038 7.059366 7.994394 46 H 4.900469 7.409072 10.152094 3.964968 5.983702 47 H 6.776522 10.824392 14.525134 8.518665 9.657470 48 H 7.110632 9.865032 12.415394 6.216244 8.091537 6 7 8 9 10 6 N 0.000000 7 N 5.091250 0.000000 8 N 6.944035 2.249261 0.000000 9 N 7.608877 10.667213 12.630680 0.000000 10 C 3.221905 2.980814 4.500863 10.364585 0.000000 11 C 2.492898 4.460374 5.940503 10.043060 1.559607 12 C 3.561151 2.435291 3.608051 10.391094 1.545834 13 C 4.666271 3.413651 4.405851 11.811021 1.534893 14 C 3.026383 5.387706 7.028108 10.099354 2.552729 15 C 1.294376 4.905209 6.494144 8.864561 2.558457 16 C 5.506511 4.291782 4.672244 12.901657 2.568731 17 C 5.500103 3.695690 4.730270 12.214907 2.549984 18 C 1.380371 6.004029 7.746026 6.860221 4.438939 19 C 6.836794 5.209833 5.219248 14.201675 3.858707 20 C 6.832563 4.716105 5.267915 13.570967 3.841395 21 C 6.034490 2.196548 1.321285 12.220081 3.606710 22 C 2.310275 6.499659 7.947421 7.763540 4.817648 23 C 7.384664 5.360081 5.474764 14.481622 4.324280 24 C 2.458793 6.709797 8.583327 5.385902 5.545591 25 C 6.394239 1.319673 1.353630 11.693201 4.130944 26 C 3.742482 7.900085 9.662469 4.826404 6.834615 27 C 2.834054 6.487456 8.542340 4.828001 5.595576 28 C 4.876811 8.749668 10.578054 3.505707 7.929854 29 C 4.217293 7.493498 9.561922 3.506766 6.886165 30 C 5.069900 8.570799 10.534855 2.591270 7.955398 31 C 6.469615 9.701299 11.670014 1.157433 9.276290 32 H 3.324968 4.972295 6.095380 10.932495 2.140325 33 H 2.943199 2.741523 4.157306 9.412088 2.159264 34 H 4.036795 3.306746 3.916392 11.069142 2.190094 35 H 2.797657 5.294426 7.174717 9.316101 2.829236 36 H 4.062661 5.511892 6.988462 11.061903 2.770517 37 H 3.260497 6.392115 7.985443 10.147224 3.500238 38 H 3.783982 1.940662 4.074167 9.691397 1.941796 39 H 5.282085 3.550667 4.971565 11.522830 2.715788 40 H 7.563473 6.042873 5.768311 15.035062 4.718940 41 H 7.580390 5.294274 5.857782 13.991696 4.713358 42 H 6.379740 3.225856 2.149381 12.818870 4.015157 43 H 3.352586 7.361193 8.691108 7.729964 5.837262 44 H 7.104122 2.100432 2.149691 11.862541 4.965957 45 H 4.101634 8.324195 9.931269 5.627756 7.129473 46 H 2.453737 5.726991 7.868324 5.646252 4.807974 47 H 5.841842 9.706321 11.458954 3.487279 8.910798 48 H 4.846078 7.613919 9.744148 3.488929 7.207727 11 12 13 14 15 11 C 0.000000 12 C 2.545711 0.000000 13 C 2.525872 2.529400 0.000000 14 C 1.531705 3.904533 3.077147 0.000000 15 C 1.508078 2.906748 3.876379 2.488148 0.000000 16 C 3.152180 3.094181 1.391760 3.825833 4.481689 17 C 3.570552 3.639153 1.393815 3.635605 4.923880 18 C 3.676815 4.440577 5.910885 4.280859 2.220085 19 C 4.429713 4.394220 2.446939 4.845203 5.816717 20 C 4.740489 4.799917 2.435495 4.689236 6.171490 21 C 4.906367 2.534589 3.629080 6.128419 5.434283 22 C 3.916006 4.587256 6.198019 4.752705 2.437084 23 C 5.062483 5.077632 2.789409 5.183371 6.521041 24 C 4.943335 5.555463 7.045814 5.335929 3.586061 25 C 5.647369 3.482070 4.227273 6.576538 6.158371 26 C 6.168508 6.701652 8.340545 6.598883 4.727482 27 C 5.221165 5.784448 7.051220 5.390416 4.120934 28 C 7.358737 7.822033 9.440974 7.675392 5.973906 29 C 6.581663 7.049303 8.318996 6.660210 5.504776 30 C 7.539519 7.976949 9.434898 7.705149 6.302062 31 C 8.918537 9.301005 10.737303 9.016332 7.717557 32 H 1.092613 2.820344 2.629946 2.150239 2.108341 33 H 2.801465 1.090915 3.464472 4.148546 2.583253 34 H 2.761948 1.088459 2.830960 4.234207 3.117387 35 H 2.165067 4.180602 3.548149 1.089610 2.745066 36 H 2.173338 4.244011 2.709034 1.091593 3.443604 37 H 2.164271 4.701688 4.017146 1.092083 2.717039 38 H 3.225642 2.420368 2.734735 3.778530 3.760810 39 H 3.764623 3.876488 2.128214 3.648895 4.958449 40 H 5.137254 5.075690 3.422144 5.619660 6.451580 41 H 5.626250 5.709332 3.420823 5.397297 7.033079 42 H 5.096146 2.872762 3.942038 6.406721 5.613082 43 H 4.950078 5.467290 7.200228 5.791793 3.496188 44 H 6.496094 4.465615 5.023403 7.292617 6.999138 45 H 6.352463 6.889121 8.610289 6.896429 4.854966 46 H 4.568887 5.171953 6.201562 4.640696 3.713237 47 H 8.297209 8.730307 10.426352 8.645504 6.869629 48 H 7.044212 7.470469 8.563721 6.994794 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.366671 0.000000 18 C 6.633197 6.826795 0.000000 19 C 1.381729 2.781334 7.990203 0.000000 20 C 2.750468 1.389595 8.157540 2.421294 0.000000 21 C 3.758451 4.311403 6.812259 4.516083 4.991704 22 C 6.653049 7.302768 1.365143 8.000250 8.562528 23 C 2.360187 2.382285 8.642859 1.383976 1.382933 24 C 7.907631 7.806549 1.474506 9.258184 9.173086 25 C 4.882480 4.336472 7.258665 5.549876 5.060839 26 C 9.119399 9.163338 2.508848 10.482534 10.525413 27 C 8.100110 7.582325 2.482646 9.404310 8.954735 28 C 10.312040 10.155757 3.777615 11.668864 11.532031 29 C 9.419071 8.749297 3.760799 10.706788 10.112292 30 C 10.450078 9.974179 4.268977 11.774479 11.348526 31 C 11.799176 11.195239 5.702796 13.109687 12.560683 32 H 2.730446 3.847396 4.308792 3.954306 4.807966 33 H 4.129618 4.489692 3.620065 5.458361 5.741396 34 H 2.886526 4.124238 4.769453 4.158843 5.113226 35 H 4.558131 3.852118 4.094778 5.580190 5.003791 36 H 3.371807 3.011274 5.346799 4.154385 3.853684 37 H 4.539873 4.635312 4.297533 5.500914 5.579000 38 H 4.019105 2.902692 4.940645 5.074879 4.221594 39 H 3.346572 1.082516 6.628654 3.863794 2.145878 40 H 2.150240 3.863628 8.634972 1.082350 3.406726 41 H 3.833443 2.163842 8.932440 3.394929 1.083093 42 H 3.696923 4.808500 7.076253 4.382614 5.369616 43 H 7.572564 8.342106 2.208845 8.908063 9.588230 44 H 5.766876 4.884577 7.970818 6.329655 5.514509 45 H 9.244403 9.555046 2.738206 10.607918 10.889637 46 H 7.334903 6.620413 2.669126 8.596120 7.983027 47 H 11.244500 11.186417 4.651781 12.609154 12.560774 48 H 9.755127 8.828294 4.627757 10.989964 10.160138 21 22 23 24 25 21 C 0.000000 22 C 6.877543 0.000000 23 C 5.058322 8.841562 0.000000 24 C 7.794892 2.536541 9.798758 0.000000 25 C 2.090438 7.684808 5.602400 7.940367 0.000000 26 C 8.858463 3.024751 11.097585 1.399329 9.081102 27 C 7.921054 3.767560 9.755477 1.398605 7.706982 28 C 9.883923 4.405932 12.201087 2.419726 9.893294 29 C 9.050431 4.948594 10.989195 2.419699 8.644012 30 C 9.973798 5.208770 12.155538 2.794633 9.697268 31 C 11.198377 6.618960 13.430531 4.228470 10.770402 32 H 4.946499 4.216179 4.823830 5.691156 6.037438 33 H 3.196275 3.838534 6.118703 4.634899 3.873732 34 H 2.646065 4.603041 5.099015 6.028308 4.138297 35 H 6.405652 4.860642 5.737656 4.898823 6.527815 36 H 6.159211 5.777572 4.330363 6.398226 6.582686 37 H 7.008016 4.626054 5.936578 5.362543 7.594422 38 H 3.697912 5.684223 5.121438 5.621430 3.161400 39 H 4.699850 7.294309 3.367803 7.438682 4.285477 40 H 5.021830 8.494179 2.159842 9.967428 6.293806 41 H 5.778249 9.439107 2.140009 9.852744 5.529818 42 H 1.080586 6.934836 5.161608 8.175159 3.149351 43 H 7.615986 1.079281 9.812509 2.940882 8.493470 44 H 3.134861 8.510087 6.188865 8.512350 1.080664 45 H 9.034563 2.728392 11.339897 2.159841 9.485134 46 H 7.294383 4.030198 8.849995 2.142388 6.967475 47 H 10.749744 5.066326 13.191406 3.402145 10.821404 48 H 9.355050 5.888959 11.141293 3.402304 8.715824 26 27 28 29 30 26 C 0.000000 27 C 2.409149 0.000000 28 C 1.383358 2.783475 0.000000 29 C 2.783225 1.384280 2.420806 0.000000 30 C 2.406372 2.406454 1.398464 1.397434 0.000000 31 C 3.717136 3.718109 2.452587 2.452859 1.433837 32 H 6.806766 6.140974 8.073234 7.518379 8.387615 33 H 5.731257 4.911262 6.822244 6.147251 7.004313 34 H 7.066041 6.464905 8.277935 7.769730 8.591807 35 H 6.221971 4.701721 7.164291 5.885891 7.023181 36 H 7.679407 6.375356 8.739477 7.613683 8.713954 37 H 6.502763 5.572913 7.604139 6.822274 7.746560 38 H 6.954762 5.250316 7.801534 6.322409 7.529209 39 H 8.825301 7.035400 9.709987 8.109832 9.394704 40 H 11.132325 10.222645 12.367654 11.552482 12.563550 41 H 11.229950 9.506197 12.164868 10.586894 11.875368 42 H 9.168110 8.465455 10.274118 9.650522 10.496666 43 H 2.914445 4.307922 4.247741 5.306845 5.284890 44 H 9.653299 8.128437 10.354338 8.943648 10.031608 45 H 1.083780 3.397228 2.129487 3.866908 3.382661 46 H 3.386379 1.082606 3.866011 2.145297 3.391561 47 H 2.144826 3.867215 1.083751 3.402456 2.154806 48 H 3.867077 2.145994 3.402471 1.083860 2.153567 31 32 33 34 35 31 C 0.000000 32 H 9.792711 0.000000 33 H 8.323032 3.266247 0.000000 34 H 9.955456 2.609094 1.777465 0.000000 35 H 8.270000 3.056922 4.252606 4.737700 0.000000 36 H 9.998141 2.499095 4.718507 4.534192 1.773730 37 H 9.061800 2.475879 4.855514 4.874872 1.772302 38 H 8.696602 4.038291 2.602235 3.469941 3.476217 39 H 10.546537 4.309714 4.531710 4.586400 3.547741 40 H 13.925675 4.478236 6.132991 4.635990 6.449388 41 H 13.025046 5.787432 6.597024 6.114414 5.567590 42 H 11.767798 4.909005 3.576899 2.545300 6.839630 43 H 6.624220 5.150114 4.681001 5.387594 5.915051 44 H 11.007034 6.968913 4.770298 5.190399 7.126033 45 H 4.580138 6.836207 5.941762 7.091135 6.679228 46 H 4.595362 5.574111 4.414385 5.953174 3.855331 47 H 2.672987 8.950006 7.714204 9.120309 8.179495 48 H 2.673239 8.046938 6.629931 8.288037 6.107772 36 37 38 39 40 36 H 0.000000 37 H 1.769974 0.000000 38 H 3.980127 4.813358 0.000000 39 H 3.160113 4.704689 2.417720 0.000000 40 H 4.958411 6.145984 6.051823 4.946054 0.000000 41 H 4.520804 6.285621 4.772286 2.497937 4.292595 42 H 6.428237 7.183951 4.527428 5.370449 4.668652 43 H 6.811972 5.585218 6.679743 8.354811 9.333726 44 H 7.265671 8.341988 3.685071 4.669176 7.108279 45 H 7.982620 6.703382 7.485414 9.328889 11.168323 46 H 5.552628 4.972662 4.330112 6.016704 9.467728 47 H 9.721181 8.511805 8.834407 10.767343 13.269626 48 H 7.863769 7.242262 6.399570 8.082145 11.894178 41 42 43 44 45 41 H 0.000000 42 H 6.244890 0.000000 43 H 10.483725 7.600191 0.000000 44 H 5.794348 4.164942 9.321139 0.000000 45 H 11.664624 9.220629 2.255163 10.139928 0.000000 46 H 8.488512 7.906234 4.777759 7.362688 4.288334 47 H 13.215069 11.091482 4.697884 11.290248 2.452736 48 H 10.531531 10.046860 6.327130 8.894560 4.950738 46 47 48 46 H 0.000000 47 H 4.949758 0.000000 48 H 2.478112 4.296968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747002 0.0627385 0.0596142 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4829277154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000007 -0.000022 0.000001 Rot= 1.000000 -0.000010 -0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2547 2084. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503094 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005955 -0.000001360 -0.000014186 2 9 0.000001836 -0.000002202 -0.000002234 3 9 -0.000009180 -0.000000095 -0.000001656 4 8 -0.000000214 0.000004275 -0.000008009 5 7 0.000002303 0.000011028 0.000026009 6 7 0.000002903 -0.000002847 0.000006605 7 7 0.000000901 0.000000638 -0.000000236 8 7 0.000020673 0.000006827 0.000007208 9 7 -0.000010205 -0.000007252 0.000003002 10 6 -0.000000065 -0.000010816 0.000015099 11 6 0.000001032 0.000008030 -0.000005241 12 6 0.000000529 -0.000002435 -0.000007961 13 6 -0.000002060 0.000002727 -0.000013555 14 6 -0.000000905 -0.000000202 -0.000003385 15 6 0.000004209 0.000000290 0.000008496 16 6 0.000006227 -0.000001438 0.000010855 17 6 0.000003853 0.000002783 0.000004493 18 6 -0.000004530 0.000005205 -0.000005559 19 6 -0.000010654 -0.000000479 -0.000007457 20 6 -0.000009109 -0.000000644 0.000001288 21 6 -0.000008054 -0.000022468 -0.000016358 22 6 0.000003605 -0.000007101 0.000001422 23 6 0.000017638 0.000004105 0.000004780 24 6 0.000001785 -0.000001258 -0.000003164 25 6 -0.000015350 -0.000002255 0.000001536 26 6 0.000002341 0.000004928 -0.000008258 27 6 -0.000002402 -0.000001905 0.000000200 28 6 -0.000011513 -0.000003293 -0.000003811 29 6 0.000004202 -0.000001079 0.000007003 30 6 0.000000140 -0.000003749 -0.000002242 31 6 0.000013307 0.000018349 -0.000006152 32 1 0.000001330 -0.000005443 0.000002453 33 1 0.000000163 -0.000001551 -0.000000047 34 1 -0.000001815 -0.000004072 0.000004069 35 1 -0.000001107 0.000002718 -0.000000242 36 1 -0.000002477 0.000001593 -0.000003512 37 1 0.000000049 -0.000000625 -0.000004272 38 1 0.000001973 0.000004789 0.000000113 39 1 0.000001583 0.000002579 0.000001674 40 1 0.000002522 -0.000001367 0.000000765 41 1 0.000000276 0.000003189 0.000001707 42 1 -0.000001791 0.000002206 0.000006108 43 1 0.000001723 -0.000004245 -0.000002713 44 1 -0.000000931 0.000003102 0.000006432 45 1 0.000000855 -0.000002878 0.000002497 46 1 -0.000000953 0.000001848 -0.000001095 47 1 0.000001909 -0.000001202 -0.000000780 48 1 -0.000000597 0.000003054 -0.000001690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026009 RMS 0.000006499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012701 RMS 0.000003074 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.74D-08 DEPred=-1.96D-08 R= 8.91D-01 Trust test= 8.91D-01 RLast= 1.63D-03 DXMaxT set to 1.67D-01 ITU= 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00187 0.00304 0.00427 0.00471 0.00702 Eigenvalues --- 0.00744 0.01019 0.01266 0.01530 0.01581 Eigenvalues --- 0.01711 0.01804 0.01818 0.02016 0.02105 Eigenvalues --- 0.02120 0.02172 0.02179 0.02198 0.02209 Eigenvalues --- 0.02211 0.02220 0.02228 0.02236 0.02241 Eigenvalues --- 0.02266 0.02273 0.02304 0.02310 0.02318 Eigenvalues --- 0.02432 0.02508 0.02535 0.02894 0.02964 Eigenvalues --- 0.03860 0.04441 0.04876 0.05054 0.05387 Eigenvalues --- 0.05596 0.05685 0.05826 0.05945 0.06640 Eigenvalues --- 0.06997 0.08171 0.08512 0.09387 0.12782 Eigenvalues --- 0.14749 0.15698 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16010 Eigenvalues --- 0.16063 0.16088 0.16104 0.16289 0.17108 Eigenvalues --- 0.17769 0.19143 0.20427 0.21979 0.22328 Eigenvalues --- 0.22732 0.23254 0.23454 0.23940 0.24108 Eigenvalues --- 0.24327 0.24637 0.24779 0.24960 0.25005 Eigenvalues --- 0.25062 0.25355 0.25815 0.25892 0.26708 Eigenvalues --- 0.27490 0.27968 0.29066 0.29436 0.31016 Eigenvalues --- 0.31513 0.32840 0.33397 0.34305 0.34573 Eigenvalues --- 0.34664 0.34712 0.34802 0.34974 0.35274 Eigenvalues --- 0.35448 0.35519 0.35527 0.35612 0.35672 Eigenvalues --- 0.35703 0.35743 0.35777 0.35949 0.36141 Eigenvalues --- 0.36468 0.40577 0.42125 0.42262 0.42763 Eigenvalues --- 0.43238 0.43835 0.45288 0.46241 0.46544 Eigenvalues --- 0.46809 0.47118 0.47538 0.47978 0.48058 Eigenvalues --- 0.48472 0.49208 0.49378 0.50262 0.52508 Eigenvalues --- 0.52869 0.53865 0.56051 0.56638 0.61541 Eigenvalues --- 0.63199 0.66902 1.30902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.98643744D-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: 1.49539 -0.25805 -0.23734 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030186 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30148 -0.00001 0.00004 -0.00004 0.00001 3.30149 R2 3.24360 0.00000 -0.00001 0.00001 -0.00001 3.24359 R3 2.55997 -0.00000 0.00001 -0.00001 0.00000 2.55998 R4 2.53594 0.00001 -0.00000 0.00001 0.00001 2.53596 R5 2.66167 0.00001 -0.00003 0.00003 0.00000 2.66167 R6 1.84483 0.00000 -0.00001 0.00001 0.00000 1.84483 R7 2.55760 0.00001 -0.00002 0.00001 -0.00001 2.55759 R8 2.74459 0.00000 0.00000 0.00001 0.00001 2.74460 R9 2.53263 -0.00001 0.00001 -0.00001 -0.00000 2.53263 R10 2.44602 -0.00000 -0.00001 0.00000 -0.00001 2.44600 R11 2.60852 -0.00001 0.00003 -0.00002 0.00001 2.60853 R12 2.49382 0.00000 -0.00001 0.00001 -0.00001 2.49382 R13 2.49687 0.00000 -0.00000 0.00000 -0.00000 2.49686 R14 2.55799 -0.00001 0.00002 -0.00002 0.00000 2.55799 R15 2.18723 -0.00001 0.00000 -0.00001 -0.00000 2.18723 R16 2.94723 -0.00000 -0.00001 -0.00002 -0.00002 2.94721 R17 2.92120 -0.00000 0.00000 -0.00000 -0.00000 2.92120 R18 2.90053 -0.00000 0.00000 -0.00001 -0.00001 2.90052 R19 2.89450 0.00000 -0.00000 0.00000 -0.00000 2.89450 R20 2.84986 0.00000 -0.00001 0.00000 -0.00001 2.84985 R21 2.06474 0.00000 -0.00000 0.00001 0.00000 2.06474 R22 2.06153 -0.00000 0.00000 -0.00000 0.00000 2.06153 R23 2.05689 0.00000 -0.00000 0.00001 0.00001 2.05690 R24 2.63005 0.00000 -0.00002 0.00001 -0.00001 2.63003 R25 2.63393 -0.00001 0.00002 -0.00001 0.00001 2.63394 R26 2.05906 -0.00000 0.00000 -0.00000 0.00000 2.05907 R27 2.06281 0.00000 0.00000 0.00000 0.00001 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61109 0.00000 0.00001 0.00000 0.00002 2.61111 R30 2.62595 0.00000 -0.00001 0.00001 -0.00001 2.62595 R31 2.04566 0.00000 -0.00000 0.00000 -0.00000 2.04566 R32 2.57975 0.00000 -0.00001 0.00001 -0.00000 2.57974 R33 2.78641 0.00000 -0.00001 0.00000 -0.00001 2.78641 R34 2.61534 -0.00000 -0.00002 -0.00000 -0.00002 2.61532 R35 2.04535 -0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61336 -0.00000 0.00002 -0.00001 0.00001 2.61337 R37 2.04675 -0.00000 -0.00000 -0.00000 -0.00000 2.04675 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R39 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R40 2.64435 -0.00000 -0.00000 -0.00000 -0.00000 2.64435 R41 2.64298 -0.00000 -0.00000 -0.00000 -0.00001 2.64298 R42 2.04216 0.00000 -0.00000 0.00000 -0.00000 2.04216 R43 2.61417 -0.00001 0.00001 -0.00001 0.00000 2.61417 R44 2.04805 0.00000 -0.00000 0.00001 0.00001 2.04805 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 R47 2.64271 -0.00000 -0.00001 0.00000 -0.00001 2.64271 R48 2.04799 0.00000 -0.00000 0.00000 0.00000 2.04799 R49 2.64077 -0.00000 0.00000 -0.00001 -0.00000 2.64076 R50 2.04820 0.00000 -0.00001 0.00000 -0.00000 2.04820 R51 2.70956 0.00001 0.00000 0.00001 0.00001 2.70957 A1 1.56095 0.00000 -0.00001 0.00000 -0.00000 1.56095 A2 1.87879 0.00000 0.00002 0.00002 0.00004 1.87883 A3 2.10140 -0.00000 -0.00001 -0.00001 -0.00002 2.10138 A4 1.90703 -0.00000 0.00001 -0.00001 0.00000 1.90703 A5 2.27438 0.00001 0.00001 0.00002 0.00002 2.27440 A6 1.95758 0.00000 0.00001 -0.00000 0.00001 1.95759 A7 1.79603 0.00000 -0.00001 0.00000 -0.00000 1.79603 A8 1.79401 0.00001 -0.00001 -0.00000 -0.00001 1.79399 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90343 -0.00000 0.00001 0.00002 0.00003 1.90346 A11 1.92918 0.00000 -0.00000 0.00000 0.00000 1.92918 A12 1.92196 0.00000 -0.00002 0.00002 -0.00000 1.92196 A13 1.90972 -0.00000 0.00000 -0.00001 -0.00001 1.90971 A14 1.92645 -0.00000 0.00001 -0.00003 -0.00002 1.92643 A15 1.94309 -0.00001 0.00001 -0.00002 -0.00001 1.94308 A16 1.97246 0.00000 -0.00000 0.00001 0.00001 1.97247 A17 1.85476 0.00000 -0.00000 0.00002 0.00002 1.85477 A18 1.91765 0.00000 -0.00001 0.00002 0.00001 1.91766 A19 1.90048 -0.00000 -0.00001 -0.00001 -0.00001 1.90046 A20 1.87179 -0.00000 0.00001 -0.00003 -0.00001 1.87177 A21 1.94785 -0.00000 0.00001 0.00001 0.00001 1.94786 A22 1.89198 0.00000 -0.00002 0.00001 -0.00001 1.89197 A23 1.87552 0.00000 0.00001 -0.00001 0.00000 1.87553 A24 1.89760 0.00000 0.00002 -0.00000 0.00002 1.89762 A25 1.94248 -0.00000 -0.00001 -0.00001 -0.00001 1.94246 A26 1.90748 0.00000 -0.00001 0.00001 -0.00001 1.90747 A27 2.14078 -0.00001 0.00003 -0.00004 -0.00001 2.14078 A28 2.11188 0.00000 -0.00002 0.00002 0.00000 2.11188 A29 2.03052 0.00000 -0.00002 0.00002 0.00000 2.03052 A30 1.92385 -0.00000 0.00001 -0.00001 0.00000 1.92385 A31 1.93326 -0.00000 0.00001 -0.00001 0.00000 1.93326 A32 1.92020 0.00000 0.00000 0.00001 0.00001 1.92021 A33 1.89922 0.00000 -0.00000 -0.00000 -0.00001 1.89921 A34 1.89635 0.00000 -0.00002 0.00001 -0.00001 1.89633 A35 1.89017 -0.00000 -0.00000 0.00000 -0.00000 1.89017 A36 1.98285 0.00000 -0.00001 0.00001 -0.00000 1.98285 A37 2.11031 -0.00000 -0.00002 -0.00001 -0.00003 2.11029 A38 2.18968 0.00000 0.00002 0.00000 0.00003 2.18970 A39 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A40 2.04403 0.00000 -0.00002 0.00002 -0.00000 2.04403 A41 2.16128 -0.00000 0.00002 -0.00001 0.00000 2.16128 A42 2.13089 -0.00000 0.00000 -0.00001 -0.00000 2.13088 A43 2.05875 -0.00000 0.00001 -0.00001 0.00000 2.05875 A44 2.09352 0.00000 -0.00001 0.00001 0.00000 2.09352 A45 1.99999 -0.00000 -0.00001 0.00000 -0.00001 1.99997 A46 2.07485 -0.00000 -0.00000 -0.00000 -0.00000 2.07484 A47 2.20834 0.00000 0.00002 0.00000 0.00002 2.20836 A48 2.04485 -0.00000 -0.00000 -0.00001 -0.00001 2.04485 A49 2.11278 -0.00000 -0.00001 -0.00001 -0.00002 2.11276 A50 2.12555 0.00000 0.00001 0.00001 0.00002 2.12558 A51 2.06759 -0.00000 0.00001 -0.00001 0.00000 2.06759 A52 2.12267 -0.00000 -0.00000 -0.00000 -0.00000 2.12266 A53 2.09293 0.00000 -0.00000 0.00001 0.00000 2.09293 A54 1.92813 -0.00000 -0.00000 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0.00000 0.00263 D79 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13980 -0.00000 0.00001 -0.00001 0.00000 -3.13980 D81 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D82 -3.14095 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D83 3.13257 0.00000 0.00001 0.00000 0.00001 3.13258 D84 -0.00782 -0.00000 0.00001 -0.00000 0.00000 -0.00782 D85 0.00197 -0.00000 0.00002 -0.00005 -0.00002 0.00194 D86 -3.13336 -0.00000 -0.00001 -0.00004 -0.00005 -3.13341 D87 3.13819 -0.00000 0.00003 -0.00000 0.00002 3.13821 D88 0.00286 -0.00000 -0.00001 0.00000 -0.00000 0.00286 D89 -3.02824 -0.00000 -0.00038 -0.00009 -0.00047 -3.02872 D90 0.11406 -0.00000 -0.00037 -0.00009 -0.00047 0.11360 D91 0.11892 -0.00000 -0.00038 -0.00014 -0.00052 0.11841 D92 -3.02195 -0.00000 -0.00038 -0.00014 -0.00051 -3.02247 D93 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D94 0.00159 0.00000 -0.00001 0.00001 0.00000 0.00160 D95 -0.00008 0.00000 -0.00001 0.00000 -0.00000 -0.00008 D96 -3.14017 0.00000 -0.00001 0.00001 0.00000 -3.14017 D97 3.14100 -0.00000 -0.00000 0.00000 0.00000 3.14101 D98 -0.00210 -0.00000 0.00001 -0.00001 -0.00000 -0.00210 D99 -0.00177 0.00000 0.00000 0.00001 0.00001 -0.00176 D100 3.13831 -0.00000 0.00001 -0.00001 0.00000 3.13832 D101 -3.13560 -0.00000 -0.00002 0.00000 -0.00002 -3.13563 D102 0.01356 -0.00000 -0.00005 -0.00000 -0.00005 0.01351 D103 0.00528 -0.00000 -0.00003 0.00000 -0.00003 0.00525 D104 -3.12875 -0.00000 -0.00006 0.00000 -0.00006 -3.12880 D105 3.13672 -0.00000 0.00002 -0.00000 0.00002 3.13674 D106 -0.00312 0.00000 0.00002 -0.00000 0.00002 -0.00310 D107 -0.00418 0.00000 0.00003 -0.00001 0.00002 -0.00415 D108 3.13917 0.00000 0.00003 -0.00000 0.00002 3.13920 D109 -0.00287 0.00000 0.00001 0.00001 0.00002 -0.00285 D110 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D111 3.13127 0.00000 0.00004 0.00001 0.00005 3.13131 D112 -0.00660 0.00000 0.00003 -0.00000 0.00002 -0.00658 D113 0.00068 -0.00000 -0.00000 -0.00000 -0.00001 0.00068 D114 -3.13971 0.00000 -0.00001 0.00001 -0.00000 -3.13971 D115 3.14049 -0.00000 -0.00000 -0.00000 -0.00001 3.14049 D116 0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00010 D117 -0.00071 -0.00000 0.00001 -0.00001 -0.00000 -0.00071 D118 -3.14086 -0.00000 0.00001 -0.00002 -0.00001 -3.14087 D119 3.13717 0.00000 0.00002 -0.00000 0.00002 3.13719 D120 -0.00298 -0.00000 0.00002 -0.00001 0.00001 -0.00297 D121 0.00180 0.00000 -0.00002 0.00001 -0.00001 0.00179 D122 -3.14124 0.00000 -0.00001 0.00002 0.00000 -3.14124 D123 -3.14099 0.00000 -0.00001 0.00000 -0.00001 -3.14100 D124 -0.00084 0.00000 -0.00001 0.00001 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001716 0.000006 NO RMS Displacement 0.000302 0.000004 NO Predicted change in Energy=-9.799533D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747321 -1.743148 2.565562 2 9 0 -3.544142 -1.092235 1.743346 3 9 0 -7.012112 -1.094644 -1.395032 4 8 0 -0.864844 0.257495 -1.278619 5 7 0 -2.114338 2.041161 0.696878 6 7 0 1.540977 -1.028359 0.242165 7 7 0 -1.823802 2.732630 -0.429710 8 7 0 -3.465696 3.759961 0.713958 9 7 0 8.629556 0.992122 -1.645921 10 6 0 -1.554029 -0.222597 -0.147958 11 6 0 -0.891325 -1.574441 0.259083 12 6 0 -1.417235 0.803592 1.000005 13 6 0 -3.033828 -0.459219 -0.479759 14 6 0 -0.807154 -2.534434 -0.931482 15 6 0 0.474383 -1.399857 0.874431 16 6 0 -3.958694 -0.880286 0.471188 17 6 0 -3.520006 -0.264345 -1.771419 18 6 0 2.646763 -0.984666 1.067251 19 6 0 -5.295238 -1.101453 0.199279 20 6 0 -4.854630 -0.473188 -2.097198 21 6 0 -3.095740 2.668343 1.359939 22 6 0 2.403132 -1.338950 2.362911 23 6 0 -5.719195 -0.888107 -1.100762 24 6 0 3.942676 -0.568918 0.499868 25 6 0 -2.661863 3.750571 -0.375116 26 6 0 5.124087 -0.631379 1.247187 27 6 0 4.000201 -0.098885 -0.816129 28 6 0 6.330167 -0.230506 0.700972 29 6 0 5.201860 0.303620 -1.373123 30 6 0 6.374120 0.240410 -0.615081 31 6 0 7.622016 0.656197 -1.185852 32 1 0 -1.537002 -2.014113 1.023019 33 1 0 -0.359737 1.030147 1.143074 34 1 0 -1.830596 0.415013 1.928924 35 1 0 -0.148900 -2.126939 -1.698230 36 1 0 -1.794700 -2.699123 -1.366468 37 1 0 -0.410298 -3.498700 -0.606910 38 1 0 -1.054921 1.211758 -1.357996 39 1 0 -2.820618 0.052493 -2.534511 40 1 0 -5.976240 -1.427468 0.974798 41 1 0 -5.224147 -0.319962 -3.103710 42 1 0 -3.498257 2.303004 2.293843 43 1 0 3.089285 -1.379314 3.195025 44 1 0 -2.688188 4.508195 -1.145277 45 1 0 5.108965 -1.002867 2.265202 46 1 0 3.086481 -0.052726 -1.394941 47 1 0 7.240090 -0.283280 1.287292 48 1 0 5.236990 0.668219 -2.393214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417735 0.000000 3 F 8.735884 4.677205 0.000000 4 O 4.623784 4.258249 6.295295 0.000000 5 N 5.099222 3.599666 6.180417 2.940287 0.000000 6 N 2.557145 5.302458 8.708624 3.123168 4.794793 7 N 5.967824 4.723487 6.519083 2.786852 1.353419 8 N 7.173713 4.960806 6.371193 4.796047 2.186489 9 N 9.346011 12.807443 15.782247 9.529859 11.046287 10 C 3.869300 2.879905 5.666245 1.408495 2.480382 11 C 2.834338 3.077824 6.358486 2.391907 3.841874 12 C 3.690821 2.944562 6.375120 2.407382 1.452382 13 C 5.021906 2.367135 4.131372 2.419989 2.912359 14 C 3.907921 4.089713 6.386656 2.814019 5.029548 15 C 1.747075 4.122886 7.828871 3.029186 4.309710 16 C 5.222787 1.354681 3.584982 3.732061 3.462288 17 C 6.261497 3.611033 3.609136 2.750465 3.658381 18 C 2.535373 6.228642 9.968390 4.401983 5.653396 19 C 6.521012 2.334646 2.342974 4.864084 4.499083 20 C 7.398377 4.104921 2.352440 4.137917 4.651667 21 C 5.973600 3.806574 6.089984 4.213202 1.340208 22 C 1.716437 5.984546 10.140446 5.146751 5.882886 23 C 7.482571 3.586291 1.341971 4.990868 4.980674 24 C 3.981985 7.607400 11.129889 5.192131 6.598390 25 C 7.102892 5.359017 6.590980 4.030778 2.090703 26 C 4.704277 8.694639 12.429130 6.560266 7.735639 27 C 4.971988 8.028372 11.072385 4.899956 6.652562 28 C 6.077249 9.966498 13.533528 7.478309 8.744721 29 C 6.288515 9.389001 12.293768 6.067615 7.799404 30 C 6.761054 10.281538 13.475233 7.269331 8.775981 31 C 8.190934 11.675628 14.739977 8.496727 10.012961 32 H 2.769656 2.323218 6.055512 3.302959 4.109128 33 H 3.307600 3.873663 7.430398 2.591664 2.073611 34 H 3.421787 2.289644 6.338443 3.353479 2.059806 35 H 4.373835 4.943958 6.947031 2.524713 5.193510 36 H 4.778768 3.913257 5.458622 3.100636 5.179755 37 H 3.806130 4.597364 7.069976 3.842760 5.940847 38 H 5.232003 4.595968 6.388192 0.976241 2.456172 39 H 6.478060 4.487087 4.492545 2.333311 3.859470 40 H 6.916391 2.572577 2.607661 5.834669 5.198357 41 H 8.356107 5.187752 2.591627 4.761085 5.448879 42 H 5.871125 3.439883 6.123642 4.886865 2.129340 43 H 2.452223 6.796480 11.099004 6.190943 6.709552 44 H 8.040668 6.359371 7.081702 4.627182 3.131948 45 H 4.434205 8.669289 12.662000 7.059290 7.993863 46 H 4.900488 7.409088 10.152201 3.965191 5.984028 47 H 6.776522 10.824142 14.525097 8.518585 9.656964 48 H 7.110646 9.865019 12.415497 6.216381 8.091704 6 7 8 9 10 6 N 0.000000 7 N 5.090991 0.000000 8 N 6.943873 2.249267 0.000000 9 N 7.608887 10.666829 12.630324 0.000000 10 C 3.221879 2.980861 4.500905 10.364595 0.000000 11 C 2.492907 4.460360 5.940551 10.043080 1.559596 12 C 3.561093 2.435276 3.608065 10.391077 1.545832 13 C 4.666255 3.413879 4.406014 11.811048 1.534890 14 C 3.026455 5.387701 7.028139 10.099431 2.552709 15 C 1.294370 4.905088 6.494128 8.864569 2.558451 16 C 5.506428 4.292150 4.672674 12.901631 2.568718 17 C 5.500163 3.695829 4.730231 12.215004 2.549987 18 C 1.380377 6.003761 7.745867 6.860233 4.438934 19 C 6.836741 5.210248 5.219719 14.201680 3.858706 20 C 6.832614 4.716323 5.267949 13.571074 3.841393 21 C 6.034415 2.196543 1.321283 12.219962 3.606683 22 C 2.310270 6.499498 7.947395 7.763568 4.817658 23 C 7.384662 5.360423 5.475035 14.481683 4.324275 24 C 2.458792 6.709442 8.583065 5.385916 5.545573 25 C 6.393987 1.319670 1.353632 11.692738 4.130976 26 C 3.742504 7.899475 9.661914 4.826401 6.834527 27 C 2.834024 6.487358 8.542335 4.828020 5.595643 28 C 4.876824 8.749048 10.577473 3.505698 7.929772 29 C 4.217272 7.493333 9.561837 3.506787 6.886215 30 C 5.069902 8.570382 10.534493 2.591273 7.955383 31 C 6.469621 9.700867 11.669618 1.157431 9.276276 32 H 3.324966 4.972349 6.095516 10.932502 2.140329 33 H 2.943094 2.741457 4.157283 9.412084 2.159274 34 H 4.036829 3.306743 3.916423 11.069207 2.190086 35 H 2.797802 5.294323 7.174634 9.316253 2.829177 36 H 4.062745 5.512015 6.988575 11.062030 2.770536 37 H 3.260520 6.392094 7.985506 10.147216 3.500229 38 H 3.783824 1.940605 4.074085 9.691245 1.941822 39 H 5.282204 3.550629 4.971318 11.522976 2.715797 40 H 7.563372 6.043327 5.768908 15.035021 4.718925 41 H 7.580475 5.294425 5.857688 13.991848 4.713355 42 H 6.379752 3.225851 2.149377 12.818892 4.015106 43 H 3.352583 7.361062 8.691123 7.730011 5.837285 44 H 7.103820 2.100435 2.149680 11.861903 4.966020 45 H 4.101691 8.323446 9.930544 5.627737 7.129351 46 H 2.453682 5.727195 7.868613 5.646271 4.808134 47 H 5.841860 9.705563 11.458201 3.487262 8.910676 48 H 4.846041 7.613930 9.744236 3.488963 7.207820 11 12 13 14 15 11 C 0.000000 12 C 2.545700 0.000000 13 C 2.525852 2.529381 0.000000 14 C 1.531704 3.904518 3.077117 0.000000 15 C 1.508075 2.906747 3.876361 2.488157 0.000000 16 C 3.152077 3.094205 1.391753 3.825689 4.481599 17 C 3.570610 3.639084 1.393819 3.635707 4.923927 18 C 3.676824 4.440549 5.910876 4.280918 2.220090 19 C 4.429645 4.394231 2.446944 4.845096 5.816649 20 C 4.740528 4.799845 2.435492 4.689316 6.171521 21 C 4.906378 2.534606 3.629045 6.128387 5.434312 22 C 3.915992 4.587287 6.198003 4.752699 2.437079 23 C 5.062467 5.077591 2.789406 5.183358 6.521019 24 C 4.943341 5.555409 7.045801 5.336001 3.586058 25 C 5.647368 3.482060 4.227487 6.576533 6.158272 26 C 6.168540 6.701428 8.340477 6.599078 4.727499 27 C 5.221146 5.784585 7.051280 5.390349 4.120911 28 C 7.358761 7.821830 9.440913 7.675568 5.973916 29 C 6.581649 7.049406 8.319049 6.660168 5.504759 30 C 7.539531 7.976897 9.434896 7.705229 6.302064 31 C 8.918551 9.300955 10.737306 9.016415 7.717563 32 H 1.092616 2.820344 2.629929 2.150229 2.108331 33 H 2.801411 1.090916 3.464471 4.148519 2.583185 34 H 2.761979 1.088462 2.830866 4.234217 3.117473 35 H 2.165068 4.180569 3.548065 1.089611 2.745125 36 H 2.173342 4.244019 2.709033 1.091597 3.443612 37 H 2.164279 4.701682 4.017153 1.092085 2.717016 38 H 3.225618 2.420339 2.734875 3.778526 3.760722 39 H 3.764738 3.876395 2.128218 3.649100 4.958552 40 H 5.137141 5.075706 3.422139 5.619496 6.451463 41 H 5.626317 5.709240 3.420819 5.397433 7.033137 42 H 5.096167 2.872787 3.941883 6.406681 5.613179 43 H 4.950059 5.467350 7.200218 5.791770 3.496183 44 H 6.496106 4.465606 5.023702 7.292641 6.999010 45 H 6.352534 6.888781 8.610194 6.896735 4.855017 46 H 4.568845 5.172283 6.201692 4.640481 3.713201 47 H 8.297242 8.730012 10.426256 8.645738 6.869643 48 H 7.044178 7.470675 8.563811 6.994664 6.134889 16 17 18 19 20 16 C 0.000000 17 C 2.366668 0.000000 18 C 6.633118 6.826856 0.000000 19 C 1.381738 2.781339 7.990144 0.000000 20 C 2.750461 1.389592 8.157588 2.421292 0.000000 21 C 3.758635 4.311156 6.812231 4.516224 4.991463 22 C 6.652955 7.302810 1.365141 8.000164 8.562548 23 C 2.360181 2.382287 8.642851 1.383966 1.382937 24 C 7.907555 7.806609 1.474503 9.258132 9.173141 25 C 4.882914 4.336545 7.258402 5.550381 5.061021 26 C 9.119267 9.163353 2.508848 10.482434 10.525432 27 C 8.100110 7.582445 2.482644 9.404328 8.954846 28 C 10.311919 10.155776 3.777616 11.668774 11.532056 29 C 9.419069 8.749410 3.760801 10.706808 10.112403 30 C 10.450022 9.974248 4.268985 11.774451 11.348599 31 C 11.799127 11.195309 5.702810 13.109667 12.560762 32 H 2.730324 3.847451 4.308783 3.954218 4.807999 33 H 4.129609 4.489686 3.619982 5.458355 5.741379 34 H 2.886450 4.124096 4.769521 4.158736 5.113055 35 H 4.557965 3.852138 4.094924 5.580050 5.003794 36 H 3.371649 3.011447 5.346864 4.154261 3.853819 37 H 4.539768 4.635452 4.297535 5.500852 5.579136 38 H 4.019261 2.902834 4.940502 5.075071 4.221759 39 H 3.346568 1.082515 6.628774 3.863799 2.145877 40 H 2.150238 3.863631 8.634860 1.082349 3.406731 41 H 3.833436 2.163836 8.932523 3.394925 1.083091 42 H 3.696946 4.808129 7.076339 4.382541 5.369192 43 H 7.572471 8.342150 2.208845 8.907971 9.588247 44 H 5.767397 4.884783 7.970477 6.330299 5.514870 45 H 9.244239 9.555044 2.738221 10.607790 10.889642 46 H 7.334970 6.620589 2.669129 8.596196 7.983182 47 H 11.244341 11.186409 4.651775 12.609030 12.560776 48 H 9.755167 8.828437 4.627756 10.990023 10.160277 21 22 23 24 25 21 C 0.000000 22 C 6.877641 0.000000 23 C 5.058251 8.841521 0.000000 24 C 7.794798 2.536548 9.798758 0.000000 25 C 2.090427 7.684673 5.602783 7.939995 0.000000 26 C 8.858128 3.024747 11.097547 1.399328 9.080439 27 C 7.921187 3.767584 9.755540 1.398602 7.706874 28 C 9.883587 4.405938 12.201058 2.419727 9.892600 29 C 9.050508 4.948623 10.989260 2.419703 8.643820 30 C 9.973655 5.208796 12.155563 2.794645 9.696793 31 C 11.198218 6.618994 13.430564 4.228487 10.769894 32 H 4.946572 4.216137 4.823803 5.691147 6.037523 33 H 3.196314 3.838499 6.118684 4.634812 3.873679 34 H 2.646097 4.603172 5.098855 6.028349 4.138303 35 H 6.405543 4.860727 5.737583 4.898986 6.527690 36 H 6.159196 5.777555 4.330363 6.398318 6.582804 37 H 7.008032 4.625986 5.936621 5.362553 7.594419 38 H 3.697804 5.684135 5.121627 5.621249 3.161311 39 H 4.699479 7.294410 3.367806 7.438801 4.285321 40 H 5.022080 8.494032 2.159846 9.967325 6.294399 41 H 5.777910 9.439156 2.140014 9.852837 5.529897 42 H 1.080587 6.935055 5.161308 8.175192 3.149341 43 H 7.616141 1.079282 9.812462 2.940900 8.493370 44 H 3.134846 8.509878 6.189431 8.511871 1.080663 45 H 9.034073 2.728375 11.339839 2.159848 9.484314 46 H 7.294754 4.030235 8.850104 2.142388 6.967681 47 H 10.749267 5.066316 13.191350 3.402141 10.820547 48 H 9.355269 5.888991 11.141391 3.402305 8.715819 26 27 28 29 30 26 C 0.000000 27 C 2.409137 0.000000 28 C 1.383358 2.783462 0.000000 29 C 2.783217 1.384282 2.420793 0.000000 30 C 2.406375 2.406456 1.398460 1.397432 0.000000 31 C 3.717147 3.718116 2.452595 2.452863 1.433842 32 H 6.806784 6.140943 8.073247 7.518354 8.387615 33 H 5.730954 4.911441 6.821988 6.147394 7.004257 34 H 7.065927 6.465107 8.277839 7.769901 8.591845 35 H 6.222265 4.701718 7.164562 5.885911 7.023343 36 H 7.679608 6.375343 8.739671 7.613696 8.714072 37 H 6.502970 5.572703 7.604309 6.822099 7.746569 38 H 6.954442 5.250301 7.801218 6.322361 7.529016 39 H 8.825376 7.035576 9.710062 8.109996 9.394824 40 H 11.132170 10.222619 12.367512 11.552459 12.563476 41 H 11.230015 9.506340 12.164941 10.587039 11.875482 42 H 9.167928 8.465688 10.273939 9.650710 10.496664 43 H 2.914429 4.307972 4.247749 5.306903 5.284936 44 H 9.652500 8.128227 10.353485 8.943334 10.030978 45 H 1.083783 3.397225 2.129481 3.866904 3.382659 46 H 3.386372 1.082607 3.866000 2.145294 3.391560 47 H 2.144820 3.867203 1.083751 3.402447 2.154803 48 H 3.867069 2.145995 3.402460 1.083860 2.153565 31 32 33 34 35 31 C 0.000000 32 H 9.792715 0.000000 33 H 8.322988 3.266173 0.000000 34 H 9.955495 2.609122 1.777463 0.000000 35 H 8.270158 3.056918 4.252605 4.737706 0.000000 36 H 9.998267 2.499058 4.718515 4.534175 1.773730 37 H 9.061811 2.475909 4.855456 4.874920 1.772297 38 H 8.696408 4.038301 2.602232 3.469916 3.476137 39 H 10.546656 4.309820 4.531707 4.586263 3.547867 40 H 13.925611 4.478093 6.132968 4.635888 6.449203 41 H 13.025167 5.787493 6.597003 6.114227 5.567645 42 H 11.767783 4.909075 3.576973 2.545342 6.839534 43 H 6.624276 5.150060 4.681001 5.387751 5.915128 44 H 11.006355 6.969020 4.770225 5.190405 7.125920 45 H 4.580141 6.836265 5.941298 7.090908 6.679632 46 H 4.595364 5.574062 4.414811 5.953529 3.855131 47 H 2.672999 8.950026 7.713836 9.120124 8.179829 48 H 2.673241 8.046895 6.630210 8.288291 6.107678 36 37 38 39 40 36 H 0.000000 37 H 1.769977 0.000000 38 H 3.980244 4.813323 0.000000 39 H 3.160415 4.704918 2.417803 0.000000 40 H 4.958216 6.145853 6.052010 4.946057 0.000000 41 H 4.521009 6.285819 4.772434 2.497932 4.292603 42 H 6.428161 7.183984 4.527321 5.370009 4.668694 43 H 6.811933 5.585122 6.679678 8.354915 9.333568 44 H 7.265857 8.342001 3.685011 4.669131 7.109015 45 H 7.982914 6.703766 7.485026 9.328950 11.168134 46 H 5.552491 4.972242 4.330300 6.016935 9.467761 47 H 9.721429 8.512072 8.834019 10.767394 13.269447 48 H 7.863706 7.241959 6.399629 8.082335 11.894198 41 42 43 44 45 41 H 0.000000 42 H 6.244375 0.000000 43 H 10.483771 7.600481 0.000000 44 H 5.794622 4.164927 9.320954 0.000000 45 H 11.664681 9.220297 2.255081 10.138973 0.000000 46 H 8.488689 7.906666 4.777827 7.362822 4.288339 47 H 13.215122 11.091173 4.697864 11.289214 2.452715 48 H 10.531700 10.047167 6.327199 8.894449 4.950733 46 47 48 46 H 0.000000 47 H 4.949747 0.000000 48 H 2.478104 4.296962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746923 0.0627398 0.0596143 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4804128110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000016 -0.000037 -0.000002 Rot= 1.000000 -0.000009 -0.000001 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2680. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3542 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2424 667. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503095 A.U. after 5 cycles NFock= 5 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006063 -0.000000856 -0.000015224 2 9 -0.000000728 -0.000001212 -0.000002616 3 9 -0.000004787 0.000000650 0.000000027 4 8 0.000001640 0.000004049 -0.000006157 5 7 -0.000001447 -0.000002970 0.000020098 6 7 0.000007206 -0.000000794 0.000003855 7 7 -0.000001908 0.000002785 -0.000003134 8 7 0.000005439 -0.000010732 -0.000009577 9 7 -0.000007601 -0.000001162 0.000000934 10 6 -0.000001922 -0.000007302 0.000013406 11 6 0.000001063 0.000001877 -0.000003634 12 6 -0.000002807 -0.000001352 -0.000006163 13 6 -0.000001700 0.000005401 -0.000018290 14 6 0.000000773 -0.000002636 -0.000006403 15 6 0.000002159 -0.000002221 0.000012519 16 6 -0.000001344 -0.000003338 0.000013773 17 6 0.000003825 0.000003257 0.000006260 18 6 -0.000010034 0.000002398 -0.000008218 19 6 -0.000000897 0.000000012 -0.000000184 20 6 -0.000009604 -0.000000752 0.000003036 21 6 0.000006992 -0.000010562 0.000003994 22 6 0.000006179 -0.000005835 0.000004798 23 6 0.000011305 0.000004167 -0.000004161 24 6 0.000002824 -0.000000243 -0.000002146 25 6 -0.000005304 0.000015403 0.000008514 26 6 0.000004775 0.000003371 -0.000005328 27 6 -0.000002768 -0.000000272 -0.000004971 28 6 -0.000009313 -0.000003686 0.000001032 29 6 0.000002797 -0.000000871 0.000007734 30 6 0.000000138 0.000001749 -0.000006937 31 6 0.000008728 0.000006435 -0.000001438 32 1 0.000003214 -0.000003608 0.000000246 33 1 -0.000000667 -0.000000603 -0.000000506 34 1 -0.000001335 -0.000004179 0.000002643 35 1 -0.000001022 0.000002984 -0.000000046 36 1 -0.000000796 0.000002274 -0.000002403 37 1 -0.000001155 0.000000268 -0.000003514 38 1 -0.000000002 0.000003676 0.000001276 39 1 0.000002337 0.000002150 0.000001609 40 1 0.000000977 -0.000001651 0.000000091 41 1 -0.000000595 0.000003023 0.000001111 42 1 -0.000001209 0.000002008 0.000005955 43 1 0.000001808 -0.000004151 -0.000003319 44 1 -0.000000730 0.000001960 0.000004365 45 1 0.000000723 -0.000002496 0.000000307 46 1 -0.000000241 0.000001464 0.000000046 47 1 0.000002031 -0.000001080 -0.000001188 48 1 -0.000000952 0.000003200 -0.000002069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020098 RMS 0.000005311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013486 RMS 0.000002663 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= -1.03D-08 DEPred=-9.80D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.34D-03 DXMaxT set to 1.67D-01 ITU= 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00182 0.00306 0.00369 0.00439 0.00704 Eigenvalues --- 0.00757 0.01017 0.01271 0.01531 0.01584 Eigenvalues --- 0.01728 0.01801 0.01821 0.02017 0.02106 Eigenvalues --- 0.02120 0.02172 0.02179 0.02198 0.02209 Eigenvalues --- 0.02211 0.02222 0.02229 0.02237 0.02241 Eigenvalues --- 0.02266 0.02273 0.02304 0.02310 0.02319 Eigenvalues --- 0.02454 0.02510 0.02531 0.02878 0.02973 Eigenvalues --- 0.03852 0.04824 0.04942 0.05337 0.05591 Eigenvalues --- 0.05687 0.05804 0.05923 0.06347 0.06806 Eigenvalues --- 0.06973 0.08134 0.08676 0.09397 0.12779 Eigenvalues --- 0.14764 0.15860 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16004 0.16012 Eigenvalues --- 0.16040 0.16072 0.16130 0.16361 0.17041 Eigenvalues --- 0.17758 0.19194 0.20117 0.22024 0.22343 Eigenvalues --- 0.22742 0.23186 0.23523 0.23958 0.24115 Eigenvalues --- 0.24142 0.24553 0.24794 0.24977 0.25003 Eigenvalues --- 0.25087 0.25361 0.25876 0.26080 0.26861 Eigenvalues --- 0.27186 0.27875 0.28806 0.29430 0.31139 Eigenvalues --- 0.31475 0.32829 0.33895 0.34296 0.34574 Eigenvalues --- 0.34665 0.34740 0.34808 0.34993 0.35340 Eigenvalues --- 0.35479 0.35519 0.35533 0.35598 0.35637 Eigenvalues --- 0.35697 0.35721 0.35865 0.35942 0.36149 Eigenvalues --- 0.36525 0.40479 0.42141 0.42271 0.42863 Eigenvalues --- 0.43289 0.43537 0.45148 0.46110 0.46834 Eigenvalues --- 0.47087 0.47364 0.47582 0.47971 0.48121 Eigenvalues --- 0.48599 0.49153 0.50083 0.50669 0.52575 Eigenvalues --- 0.53041 0.54585 0.55538 0.56151 0.61377 Eigenvalues --- 0.64626 0.66298 1.30098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.01347436D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.94614 -0.94614 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034799 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30149 -0.00001 0.00001 -0.00002 -0.00002 3.30148 R2 3.24359 0.00000 -0.00001 0.00001 -0.00000 3.24359 R3 2.55998 -0.00000 0.00000 -0.00001 -0.00000 2.55998 R4 2.53596 0.00000 0.00001 0.00000 0.00002 2.53597 R5 2.66167 0.00001 0.00000 0.00001 0.00001 2.66168 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55759 0.00001 -0.00001 0.00002 0.00001 2.55760 R8 2.74460 0.00000 0.00001 -0.00000 0.00001 2.74461 R9 2.53263 -0.00001 -0.00000 -0.00001 -0.00001 2.53262 R10 2.44600 0.00000 -0.00001 0.00000 -0.00001 2.44600 R11 2.60853 -0.00001 0.00001 -0.00001 -0.00000 2.60853 R12 2.49382 0.00000 -0.00000 0.00001 0.00000 2.49382 R13 2.49686 0.00000 -0.00000 0.00001 0.00000 2.49687 R14 2.55799 -0.00001 0.00000 -0.00001 -0.00001 2.55798 R15 2.18723 -0.00001 -0.00000 -0.00000 -0.00001 2.18722 R16 2.94721 0.00000 -0.00002 0.00001 -0.00001 2.94720 R17 2.92120 -0.00000 -0.00000 -0.00001 -0.00002 2.92118 R18 2.90052 -0.00000 -0.00001 -0.00000 -0.00001 2.90051 R19 2.89450 0.00000 -0.00000 0.00000 0.00000 2.89450 R20 2.84985 0.00000 -0.00001 0.00000 -0.00000 2.84985 R21 2.06474 0.00000 0.00000 -0.00000 0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00001 0.00000 0.00001 2.05690 R24 2.63003 0.00001 -0.00001 0.00001 -0.00000 2.63003 R25 2.63394 -0.00001 0.00001 -0.00001 -0.00000 2.63393 R26 2.05907 -0.00000 0.00000 -0.00000 -0.00000 2.05907 R27 2.06282 0.00000 0.00001 -0.00000 0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61111 -0.00000 0.00002 -0.00000 0.00001 2.61112 R30 2.62595 0.00000 -0.00000 0.00001 0.00000 2.62595 R31 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 R32 2.57974 0.00000 -0.00000 0.00001 0.00000 2.57975 R33 2.78641 0.00000 -0.00001 0.00000 -0.00000 2.78641 R34 2.61532 0.00000 -0.00002 0.00001 -0.00001 2.61531 R35 2.04534 -0.00000 -0.00000 0.00000 -0.00000 2.04534 R36 2.61337 -0.00001 0.00001 -0.00001 -0.00000 2.61337 R37 2.04675 -0.00000 -0.00000 0.00000 -0.00000 2.04674 R38 2.04201 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03955 -0.00000 0.00000 -0.00000 -0.00000 2.03955 R40 2.64435 -0.00000 -0.00000 0.00000 0.00000 2.64435 R41 2.64298 0.00000 -0.00000 0.00000 -0.00000 2.64297 R42 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 R43 2.61417 -0.00001 0.00000 -0.00001 -0.00001 2.61416 R44 2.04805 0.00000 0.00001 -0.00000 0.00001 2.04806 R45 2.61591 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04583 -0.00000 0.00000 -0.00000 0.00000 2.04583 R47 2.64271 0.00000 -0.00001 0.00000 -0.00000 2.64270 R48 2.04799 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R50 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 0.00001 -0.00000 0.00001 2.70958 A1 1.56095 0.00000 -0.00000 0.00000 -0.00000 1.56095 A2 1.87883 0.00000 0.00004 -0.00001 0.00002 1.87885 A3 2.10138 0.00000 -0.00002 0.00000 -0.00002 2.10136 A4 1.90703 -0.00000 0.00000 -0.00001 -0.00001 1.90702 A5 2.27440 0.00000 0.00002 0.00001 0.00003 2.27443 A6 1.95759 0.00000 0.00001 -0.00000 0.00000 1.95759 A7 1.79603 0.00000 -0.00000 0.00001 0.00001 1.79603 A8 1.79399 0.00001 -0.00001 0.00002 0.00001 1.79400 A9 1.87239 -0.00000 0.00000 0.00001 0.00001 1.87240 A10 1.90346 -0.00000 0.00002 -0.00002 0.00001 1.90346 A11 1.92918 0.00000 0.00000 -0.00002 -0.00002 1.92915 A12 1.92196 0.00000 -0.00000 0.00003 0.00003 1.92199 A13 1.90971 0.00000 -0.00001 0.00002 0.00001 1.90972 A14 1.92643 -0.00000 -0.00002 -0.00002 -0.00003 1.92640 A15 1.94308 -0.00000 -0.00001 -0.00001 -0.00002 1.94306 A16 1.97247 0.00000 0.00001 0.00001 0.00002 1.97248 A17 1.85477 0.00000 0.00001 0.00001 0.00002 1.85480 A18 1.91766 0.00000 0.00001 0.00000 0.00002 1.91768 A19 1.90046 0.00000 -0.00001 -0.00000 -0.00002 1.90045 A20 1.87177 -0.00000 -0.00001 -0.00001 -0.00003 1.87175 A21 1.94786 -0.00000 0.00001 -0.00002 -0.00001 1.94785 A22 1.89197 0.00000 -0.00001 -0.00000 -0.00002 1.89196 A23 1.87553 0.00000 0.00000 0.00001 0.00002 1.87554 A24 1.89762 0.00000 0.00001 0.00000 0.00001 1.89763 A25 1.94246 -0.00000 -0.00001 0.00000 -0.00001 1.94246 A26 1.90747 0.00000 -0.00001 0.00001 0.00001 1.90748 A27 2.14078 -0.00001 -0.00001 -0.00001 -0.00001 2.14077 A28 2.11188 0.00000 0.00000 -0.00000 -0.00000 2.11188 A29 2.03052 0.00000 0.00000 0.00001 0.00001 2.03053 A30 1.92385 -0.00000 0.00000 -0.00001 -0.00000 1.92385 A31 1.93326 -0.00000 0.00000 -0.00001 -0.00001 1.93325 A32 1.92021 0.00000 0.00001 0.00000 0.00001 1.92023 A33 1.89921 0.00000 -0.00001 0.00000 -0.00000 1.89921 A34 1.89633 0.00000 -0.00001 0.00001 -0.00000 1.89633 A35 1.89017 0.00000 -0.00000 0.00000 0.00000 1.89017 A36 1.98285 0.00000 -0.00000 0.00001 0.00000 1.98286 A37 2.11029 -0.00000 -0.00002 -0.00000 -0.00003 2.11026 A38 2.18970 0.00000 0.00002 -0.00000 0.00002 2.18973 A39 2.07788 0.00000 -0.00000 0.00001 0.00001 2.07789 A40 2.04403 0.00000 -0.00000 0.00000 -0.00000 2.04402 A41 2.16128 -0.00000 0.00000 -0.00001 -0.00001 2.16127 A42 2.13088 -0.00000 -0.00000 -0.00000 -0.00001 2.13088 A43 2.05875 -0.00000 0.00000 -0.00001 -0.00001 2.05875 A44 2.09352 0.00000 0.00000 0.00001 0.00001 2.09353 A45 1.99997 0.00000 -0.00001 0.00000 -0.00001 1.99997 A46 2.07484 -0.00000 -0.00000 -0.00000 -0.00001 2.07483 A47 2.20836 0.00000 0.00002 -0.00000 0.00002 2.20837 A48 2.04485 -0.00000 -0.00001 0.00000 -0.00001 2.04484 A49 2.11276 -0.00000 -0.00001 -0.00000 -0.00002 2.11275 A50 2.12558 0.00000 0.00002 0.00000 0.00002 2.12560 A51 2.06759 -0.00000 0.00000 -0.00001 -0.00000 2.06758 A52 2.12266 0.00000 -0.00000 0.00000 -0.00000 2.12266 A53 2.09293 0.00000 0.00000 0.00000 0.00000 2.09294 A54 1.92814 -0.00000 0.00001 -0.00000 0.00000 1.92814 A55 2.14378 0.00001 -0.00000 0.00002 0.00002 2.14380 A56 2.21126 -0.00000 -0.00001 -0.00001 -0.00002 2.21124 A57 1.92339 -0.00000 0.00001 -0.00001 0.00000 1.92339 A58 2.11001 0.00000 -0.00001 0.00001 -0.00001 2.11000 A59 2.24977 0.00000 0.00000 0.00000 0.00000 2.24977 A60 2.06849 -0.00000 0.00001 -0.00001 -0.00000 2.06848 A61 2.08345 -0.00000 -0.00001 -0.00000 -0.00001 2.08344 A62 2.13125 0.00000 0.00000 0.00001 0.00001 2.13126 A63 2.12225 0.00000 0.00001 0.00000 0.00001 2.12226 A64 2.08630 -0.00000 0.00000 -0.00000 0.00000 2.08630 A65 2.07463 -0.00000 -0.00001 0.00000 -0.00001 2.07462 A66 1.99957 -0.00001 0.00001 -0.00002 -0.00001 1.99956 A67 2.12559 0.00000 0.00001 0.00001 0.00002 2.12560 A68 2.15803 0.00000 -0.00002 0.00001 -0.00001 2.15802 A69 2.10862 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10037 0.00000 0.00001 0.00000 0.00001 2.10038 A71 2.07417 -0.00000 -0.00001 -0.00000 -0.00002 2.07415 A72 2.10834 -0.00000 0.00001 -0.00000 0.00000 2.10834 A73 2.07451 0.00000 0.00000 0.00000 0.00000 2.07452 A74 2.10033 0.00000 -0.00001 0.00000 -0.00001 2.10032 A75 2.09043 0.00000 0.00001 0.00000 0.00001 2.09044 A76 2.09935 -0.00000 -0.00001 0.00000 -0.00001 2.09934 A77 2.09340 -0.00000 0.00000 -0.00000 -0.00000 2.09340 A78 2.09068 0.00000 0.00000 0.00001 0.00001 2.09069 A79 2.09977 -0.00000 -0.00000 -0.00001 -0.00001 2.09976 A80 2.09274 -0.00000 -0.00000 0.00000 -0.00000 2.09274 A81 2.09365 -0.00000 -0.00001 -0.00000 -0.00001 2.09364 A82 2.09395 0.00000 0.00001 0.00000 0.00001 2.09396 A83 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A84 3.14107 0.00000 -0.00004 0.00003 -0.00001 3.14106 A85 3.14110 0.00000 0.00012 -0.00012 -0.00001 3.14109 D1 0.00653 0.00000 -0.00000 -0.00000 -0.00000 0.00652 D2 3.12157 -0.00000 -0.00000 -0.00003 -0.00003 3.12154 D3 -0.00452 0.00000 0.00001 0.00002 0.00004 -0.00448 D4 3.13142 0.00000 0.00003 0.00003 0.00006 3.13148 D5 -2.81278 -0.00000 0.00022 -0.00002 0.00020 -2.81257 D6 -0.73146 0.00000 0.00023 0.00001 0.00024 -0.73122 D7 1.38945 -0.00000 0.00023 -0.00003 0.00019 1.38964 D8 3.11511 -0.00000 0.00003 -0.00005 -0.00002 3.11509 D9 -0.00001 0.00000 0.00005 -0.00002 0.00003 0.00001 D10 -0.98056 0.00000 -0.00011 0.00006 -0.00005 -0.98060 D11 1.10883 0.00000 -0.00009 0.00004 -0.00004 1.10878 D12 -3.11472 0.00000 -0.00010 0.00006 -0.00004 -3.11475 D13 2.12826 -0.00000 -0.00013 0.00003 -0.00010 2.12816 D14 -2.06555 -0.00000 -0.00011 0.00001 -0.00010 -2.06565 D15 -0.00590 -0.00000 -0.00013 0.00003 -0.00010 -0.00600 D16 -0.00450 0.00000 -0.00015 0.00016 0.00002 -0.00449 D17 -3.14068 0.00000 -0.00000 0.00000 -0.00000 -3.14068 D18 -3.11615 0.00000 -0.00012 0.00019 0.00007 -3.11608 D19 0.03086 0.00000 0.00002 0.00003 0.00005 0.03092 D20 -0.00658 -0.00000 -0.00001 -0.00002 -0.00003 -0.00660 D21 -3.12021 -0.00000 -0.00001 0.00001 0.00000 -3.12021 D22 0.00302 0.00000 0.00002 0.00004 0.00006 0.00308 D23 -3.13369 0.00000 -0.00002 0.00001 -0.00001 -3.13370 D24 0.00454 -0.00000 0.00007 -0.00013 -0.00006 0.00449 D25 -3.14036 0.00000 -0.00006 0.00006 0.00000 -3.14036 D26 0.00676 -0.00000 0.00018 -0.00022 -0.00005 0.00672 D27 -3.14051 -0.00000 0.00002 -0.00005 -0.00003 -3.14054 D28 -0.00716 0.00000 -0.00015 0.00022 0.00007 -0.00709 D29 3.13782 0.00000 -0.00003 0.00003 0.00000 3.13782 D30 -0.91090 -0.00000 0.00001 0.00007 0.00008 -0.91083 D31 1.25715 0.00000 0.00003 0.00007 0.00010 1.25725 D32 -2.97781 0.00000 0.00002 0.00007 0.00009 -2.97772 D33 -2.98029 -0.00000 -0.00002 0.00007 0.00005 -2.98024 D34 -0.81224 0.00000 -0.00000 0.00007 0.00007 -0.81217 D35 1.23599 -0.00000 -0.00001 0.00007 0.00006 1.23605 D36 1.18252 0.00000 0.00001 0.00005 0.00006 1.18258 D37 -2.93261 0.00000 0.00002 0.00006 0.00008 -2.93253 D38 -0.88439 0.00000 0.00002 0.00005 0.00008 -0.88431 D39 1.16937 -0.00000 -0.00013 0.00004 -0.00008 1.16929 D40 -0.91667 -0.00000 -0.00013 0.00006 -0.00007 -0.91674 D41 -3.01859 -0.00000 -0.00012 0.00004 -0.00008 -3.01867 D42 -3.06359 -0.00000 -0.00011 0.00006 -0.00005 -3.06364 D43 1.13355 0.00000 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0.00000 0.00000 0.00000 3.14101 D98 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D99 -0.00176 -0.00000 0.00001 -0.00000 0.00000 -0.00175 D100 3.13832 0.00000 0.00000 -0.00000 -0.00000 3.13832 D101 -3.13563 -0.00000 -0.00002 -0.00001 -0.00003 -3.13566 D102 0.01351 -0.00000 -0.00005 -0.00002 -0.00006 0.01344 D103 0.00525 -0.00000 -0.00003 -0.00000 -0.00003 0.00522 D104 -3.12880 -0.00000 -0.00005 -0.00001 -0.00006 -3.12886 D105 3.13674 0.00000 0.00002 0.00001 0.00002 3.13676 D106 -0.00310 0.00000 0.00002 0.00001 0.00003 -0.00307 D107 -0.00415 -0.00000 0.00002 -0.00000 0.00002 -0.00414 D108 3.13920 0.00000 0.00002 -0.00000 0.00002 3.13922 D109 -0.00285 0.00000 0.00002 0.00000 0.00002 -0.00283 D110 -3.14074 -0.00000 -0.00000 0.00000 -0.00000 -3.14074 D111 3.13131 0.00000 0.00004 0.00001 0.00005 3.13136 D112 -0.00658 0.00000 0.00002 0.00001 0.00003 -0.00655 D113 0.00068 0.00000 -0.00001 0.00000 -0.00000 0.00068 D114 -3.13971 0.00000 -0.00000 0.00000 -0.00000 -3.13971 D115 3.14049 -0.00000 -0.00001 0.00000 -0.00000 3.14048 D116 0.00010 0.00000 -0.00001 -0.00000 -0.00001 0.00009 D117 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14087 -0.00000 -0.00001 -0.00000 -0.00001 -3.14088 D119 3.13719 0.00000 0.00002 0.00000 0.00002 3.13721 D120 -0.00297 -0.00000 0.00001 0.00000 0.00001 -0.00295 D121 0.00179 0.00000 -0.00001 -0.00000 -0.00001 0.00179 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14100 0.00000 -0.00001 0.00000 -0.00001 -3.14100 D124 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002077 0.000006 NO RMS Displacement 0.000348 0.000004 NO Predicted change in Energy=-6.019273D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747313 -1.743581 2.565364 2 9 0 -3.543984 -1.092472 1.743370 3 9 0 -7.012243 -1.094388 -1.394699 4 8 0 -0.864939 0.257477 -1.278719 5 7 0 -2.114244 2.041118 0.696837 6 7 0 1.540981 -1.028365 0.242108 7 7 0 -1.823640 2.732587 -0.429741 8 7 0 -3.465611 3.759912 0.713802 9 7 0 8.629548 0.992351 -1.645744 10 6 0 -1.554031 -0.222646 -0.148008 11 6 0 -0.891319 -1.574507 0.258940 12 6 0 -1.417180 0.803523 0.999956 13 6 0 -3.033856 -0.459214 -0.479715 14 6 0 -0.807181 -2.534409 -0.931702 15 6 0 0.474389 -1.399982 0.874301 16 6 0 -3.958644 -0.880357 0.471275 17 6 0 -3.520141 -0.264166 -1.771306 18 6 0 2.646757 -0.984780 1.067212 19 6 0 -5.295226 -1.101447 0.199459 20 6 0 -4.854802 -0.472924 -2.096984 21 6 0 -3.095684 2.668306 1.359825 22 6 0 2.403125 -1.339344 2.362798 23 6 0 -5.719285 -0.887929 -1.100514 24 6 0 3.942664 -0.568929 0.499893 25 6 0 -2.661680 3.750548 -0.375194 26 6 0 5.123967 -0.630794 1.247433 27 6 0 4.000302 -0.099409 -0.816280 28 6 0 6.330042 -0.229869 0.701253 29 6 0 5.201963 0.303154 -1.373234 30 6 0 6.374114 0.240523 -0.614981 31 6 0 7.622009 0.656373 -1.185719 32 1 0 -1.536974 -2.014255 1.022854 33 1 0 -0.359677 1.030058 1.143010 34 1 0 -1.830539 0.414940 1.928879 35 1 0 -0.148950 -2.126851 -1.698434 36 1 0 -1.794743 -2.699055 -1.366674 37 1 0 -0.410320 -3.498706 -0.607225 38 1 0 -1.054849 1.211785 -1.357961 39 1 0 -2.820802 0.052736 -2.534418 40 1 0 -5.976154 -1.427534 0.975012 41 1 0 -5.224407 -0.319565 -3.103442 42 1 0 -3.498277 2.302991 2.293707 43 1 0 3.089279 -1.379915 3.194900 44 1 0 -2.687963 4.508176 -1.145352 45 1 0 5.108774 -1.001825 2.265616 46 1 0 3.086671 -0.053687 -1.395266 47 1 0 7.239875 -0.282181 1.287757 48 1 0 5.237171 0.667349 -2.393468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417561 0.000000 3 F 8.735803 4.677211 0.000000 4 O 4.623912 4.258247 6.295263 0.000000 5 N 5.099397 3.599830 6.180316 2.940232 0.000000 6 N 2.557139 5.302335 8.708682 3.123260 4.794702 7 N 5.967959 4.723671 6.519086 2.786762 1.353424 8 N 7.173942 4.961026 6.370918 4.795903 2.186488 9 N 9.346036 12.807321 15.782368 9.529954 11.046116 10 C 3.869343 2.879899 5.666238 1.408501 2.480368 11 C 2.834307 3.077746 6.358518 2.391914 3.841880 12 C 3.690971 2.944615 6.375043 2.407384 1.452385 13 C 5.021887 2.367140 4.131368 2.419971 2.912322 14 C 3.907855 4.089655 6.386770 2.813963 5.029513 15 C 1.747067 4.122762 7.828883 3.029268 4.309721 16 C 5.222680 1.354681 3.584988 3.732045 3.462326 17 C 6.261512 3.611039 3.609138 2.750428 3.658225 18 C 2.535375 6.228487 9.968415 4.402113 5.653350 19 C 6.520899 2.334650 2.342976 4.864066 4.499083 20 C 7.398361 4.104924 2.352440 4.137880 4.651505 21 C 5.973834 3.806775 6.089721 4.213103 1.340202 22 C 1.716436 5.984375 10.140411 5.146914 5.882991 23 C 7.482492 3.586286 1.341980 4.990831 4.980573 24 C 3.981990 7.607248 11.129941 5.192249 6.598278 25 C 7.103067 5.359256 6.590918 4.030655 2.090714 26 C 4.704289 8.694393 12.429134 6.560294 7.735242 27 C 4.971998 8.028340 11.072521 4.900183 6.652748 28 C 6.077261 9.966267 13.533550 7.478338 8.744334 29 C 6.288528 9.388960 12.293917 6.067809 7.799526 30 C 6.761077 10.281408 13.475330 7.269437 8.775833 31 C 8.190962 11.675505 14.740088 8.496826 10.012800 32 H 2.769579 2.323126 6.055518 3.302974 4.109207 33 H 3.307807 3.873678 7.430335 2.591707 2.073601 34 H 3.421936 2.289672 6.338320 3.353486 2.059823 35 H 4.373804 4.943906 6.947160 2.524643 5.193426 36 H 4.778693 3.913225 5.458759 3.100541 5.179711 37 H 3.806035 4.597294 7.070096 3.842719 5.940841 38 H 5.232060 4.596047 6.388296 0.976242 2.456075 39 H 6.478115 4.487088 4.492553 2.333260 3.859261 40 H 6.916221 2.572566 2.607680 5.834646 5.198392 41 H 8.356113 5.187754 2.591623 4.761046 5.448675 42 H 5.871420 3.440077 6.123274 4.886801 2.129347 43 H 2.452218 6.796304 11.098950 6.191136 6.709727 44 H 8.040833 6.359619 7.081687 4.627056 3.131962 45 H 4.434230 8.668978 12.661972 7.059278 7.993283 46 H 4.900503 7.409162 10.152395 3.965554 5.984532 47 H 6.776528 10.823852 14.525086 8.518570 9.656420 48 H 7.110656 9.865043 12.415692 6.216623 8.092004 6 7 8 9 10 6 N 0.000000 7 N 5.090856 0.000000 8 N 6.943777 2.249256 0.000000 9 N 7.608881 10.666594 12.630112 0.000000 10 C 3.221874 2.980849 4.500846 10.364590 0.000000 11 C 2.492917 4.460332 5.940530 10.043082 1.559590 12 C 3.561019 2.435269 3.608073 10.390964 1.545824 13 C 4.666272 3.413900 4.405896 11.811083 1.534886 14 C 3.026527 5.387616 7.028045 10.099493 2.552688 15 C 1.294366 4.905058 6.494141 8.864564 2.558462 16 C 5.506386 4.292253 4.672686 12.901604 2.568707 17 C 5.500253 3.695733 4.729898 12.215136 2.549982 18 C 1.380375 6.003677 7.745840 6.860246 4.438945 19 C 6.836731 5.210338 5.219660 14.201694 3.858700 20 C 6.832709 4.716243 5.267568 13.571233 3.841385 21 C 6.034346 2.196537 1.321285 12.219793 3.606640 22 C 2.310265 6.499572 7.947557 7.763605 4.817702 23 C 7.384702 5.360422 5.474780 14.481773 4.324258 24 C 2.458784 6.709284 8.582958 5.385930 5.545570 25 C 6.393858 1.319671 1.353627 11.692467 4.130952 26 C 3.742530 7.899018 9.661465 4.826404 6.834435 27 C 2.833974 6.487520 8.542562 4.828029 5.595748 28 C 4.876835 8.748590 10.577019 3.505702 7.929685 29 C 4.217234 7.493425 9.561994 3.506793 6.886298 30 C 5.069897 8.570173 10.534323 2.591274 7.955381 31 C 6.469617 9.700642 11.669424 1.157428 9.276273 32 H 3.324958 4.972396 6.095585 10.932487 2.140344 33 H 2.942996 2.741412 4.157301 9.411946 2.159277 34 H 4.036765 3.306754 3.916466 11.069091 2.190076 35 H 2.797900 5.294177 7.174476 9.316342 2.829147 36 H 4.062812 5.511934 6.988450 11.062107 2.770505 37 H 3.260602 6.392026 7.985452 10.147282 3.500218 38 H 3.783758 1.940482 4.073932 9.691157 1.941845 39 H 5.282332 3.550437 4.970902 11.523157 2.715787 40 H 7.563320 6.043452 5.768939 15.034984 4.718909 41 H 7.580606 5.294293 5.857205 13.992073 4.713348 42 H 6.379741 3.225853 2.149368 12.818783 4.015084 43 H 3.352580 7.361213 8.691389 7.730075 5.837349 44 H 7.103682 2.100445 2.149673 11.861597 4.966001 45 H 4.101760 8.322809 9.929871 5.627728 7.129213 46 H 2.453599 5.727714 7.869186 5.646276 4.808359 47 H 5.841880 9.704943 11.457546 3.487270 8.910542 48 H 4.845981 7.614229 9.744613 3.488974 7.207955 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.525857 2.529343 0.000000 14 C 1.531705 3.904509 3.077144 0.000000 15 C 1.508074 2.906761 3.876363 2.488170 0.000000 16 C 3.152049 3.094187 1.391752 3.825696 4.481542 17 C 3.570657 3.638997 1.393816 3.635807 4.923981 18 C 3.676828 4.440510 5.910886 4.280968 2.220087 19 C 4.429641 4.394195 2.446944 4.845148 5.816614 20 C 4.740576 4.799751 2.435486 4.689440 6.171568 21 C 4.906387 2.534620 3.628927 6.128343 5.434347 22 C 3.915978 4.587368 6.198006 4.752680 2.437072 23 C 5.062485 5.077509 2.789393 5.183451 6.521020 24 C 4.943343 5.555323 7.045815 5.336066 3.586051 25 C 5.647346 3.482065 4.227474 6.576440 6.158257 26 C 6.168580 6.701127 8.340417 6.599310 4.727520 27 C 5.221108 5.784731 7.051392 5.390218 4.120876 28 C 7.358787 7.821545 9.440862 7.675767 5.973925 29 C 6.581617 7.049500 8.319152 6.660069 5.504728 30 C 7.539535 7.976795 9.434926 7.705294 6.302061 31 C 8.918555 9.300848 10.737339 9.016477 7.717561 32 H 1.092618 2.820416 2.629929 2.150220 2.108312 33 H 2.801425 1.090915 3.464449 4.148507 2.583208 34 H 2.762016 1.088467 2.830803 4.234247 3.117495 35 H 2.165066 4.180528 3.548095 1.089610 2.745151 36 H 2.173340 4.244001 2.709057 1.091599 3.443620 37 H 2.164289 4.701699 4.017178 1.092086 2.717034 38 H 3.225605 2.420276 2.734963 3.778493 3.760703 39 H 3.764794 3.876292 2.128213 3.649204 4.958633 40 H 5.137111 5.075676 3.422133 5.619521 6.451389 41 H 5.626379 5.709132 3.420813 5.397581 7.033209 42 H 5.096224 2.872831 3.941742 6.406692 5.613270 43 H 4.950040 5.467481 7.200227 5.791727 3.496174 44 H 6.496075 4.465613 5.023712 7.292530 6.998986 45 H 6.352624 6.888341 8.610093 6.897114 4.855081 46 H 4.568774 5.172675 6.201898 4.640146 3.713147 47 H 8.297282 8.729615 10.426162 8.646018 6.869659 48 H 7.044116 7.470894 8.563965 6.994441 6.134840 16 17 18 19 20 16 C 0.000000 17 C 2.366674 0.000000 18 C 6.633051 6.826939 0.000000 19 C 1.381744 2.781345 7.990100 0.000000 20 C 2.750465 1.389592 8.157666 2.421294 0.000000 21 C 3.758621 4.310863 6.812216 4.516135 4.991128 22 C 6.652866 7.302869 1.365143 8.000077 8.562584 23 C 2.360177 2.382284 8.642862 1.383960 1.382937 24 C 7.907495 7.806708 1.474503 9.258102 9.173244 25 C 4.883022 4.336360 7.258331 5.550464 5.060837 26 C 9.119129 9.163394 2.508855 10.482335 10.525487 27 C 8.100154 7.582631 2.482642 9.404396 8.955032 28 C 10.311793 10.155827 3.777619 11.668689 11.532127 29 C 9.419109 8.749594 3.760802 10.706878 10.112597 30 C 10.449986 9.974371 4.268997 11.774451 11.348740 31 C 11.799097 11.195437 5.702825 13.109677 12.560913 32 H 2.730284 3.847479 4.308757 3.954195 4.808022 33 H 4.129586 4.489631 3.619939 5.458320 5.741313 34 H 2.886388 4.123992 4.769473 4.158651 5.112929 35 H 4.557977 3.852251 4.095009 5.580109 5.003935 36 H 3.371675 3.011546 5.346911 4.154337 3.853956 37 H 4.539771 4.635550 4.297590 5.500900 5.579262 38 H 4.019351 2.902921 4.940470 5.075175 4.221854 39 H 3.346571 1.082516 6.628905 3.863806 2.145885 40 H 2.150233 3.863637 8.634763 1.082348 3.406739 41 H 3.833438 2.163835 8.932642 3.394924 1.083090 42 H 3.696877 4.807817 7.076381 4.382363 5.368802 43 H 7.572378 8.342214 2.208849 8.907870 9.588279 44 H 5.767530 4.884628 7.970398 6.330420 5.514722 45 H 9.244051 9.555054 2.738246 10.607646 10.889668 46 H 7.335108 6.620851 2.669130 8.596345 7.983430 47 H 11.244166 11.186426 4.651776 12.608900 12.560815 48 H 9.755263 8.828665 4.627751 10.990146 10.160514 21 22 23 24 25 21 C 0.000000 22 C 6.877799 0.000000 23 C 5.057999 8.841484 0.000000 24 C 7.794711 2.536560 9.798792 0.000000 25 C 2.090430 7.684781 5.602724 7.939838 0.000000 26 C 8.857728 3.024742 11.097526 1.399328 9.079943 27 C 7.921408 3.767619 9.755662 1.398600 7.707057 28 C 9.883190 4.405944 12.201053 2.419727 9.892094 29 C 9.050663 4.948660 10.989391 2.419704 8.643928 30 C 9.973519 5.208830 12.155635 2.794657 9.696564 31 C 11.198063 6.619034 13.430647 4.228502 10.769639 32 H 4.946667 4.216080 4.823798 5.691123 6.037587 33 H 3.196342 3.838622 6.118617 4.634705 3.873658 34 H 2.646143 4.603228 5.098729 6.028257 4.138336 35 H 6.405445 4.860747 5.737689 4.899088 6.527526 36 H 6.159125 5.777531 4.330480 6.398386 6.582705 37 H 7.008032 4.625943 5.936717 5.362627 7.594350 38 H 3.697678 5.684179 5.121723 5.621183 3.161179 39 H 4.699138 7.294521 3.367809 7.438951 4.285019 40 H 5.022061 8.493883 2.159852 9.967241 6.294548 41 H 5.777508 9.439226 2.140015 9.852990 5.529623 42 H 1.080588 6.935266 5.160968 8.175163 3.149341 43 H 7.616388 1.079281 9.812412 2.940923 8.493571 44 H 3.134848 8.509982 6.189417 8.511701 1.080664 45 H 9.033463 2.728352 11.339783 2.159859 9.483611 46 H 7.295292 4.030285 8.850294 2.142388 6.968234 47 H 10.748691 5.066306 13.191308 3.402139 10.819847 48 H 9.355614 5.889032 11.141569 3.402303 8.716157 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383355 2.783453 0.000000 29 C 2.783206 1.384284 2.420780 0.000000 30 C 2.406376 2.406461 1.398457 1.397430 0.000000 31 C 3.717155 3.718125 2.452604 2.452866 1.433846 32 H 6.806800 6.140886 8.073252 7.518303 8.387600 33 H 5.730591 4.911611 6.821649 6.147496 7.004130 34 H 7.065627 6.465228 8.277556 7.769976 8.591739 35 H 6.222537 4.701597 7.164801 5.885825 7.023439 36 H 7.679831 6.375237 8.739870 7.613618 8.714148 37 H 6.503307 5.572478 7.604596 6.821922 7.746640 38 H 6.954202 5.250448 7.800983 6.322463 7.528935 39 H 8.825472 7.035810 9.710169 8.110229 9.394998 40 H 11.132012 10.222638 12.367369 11.552482 12.563424 41 H 11.230130 9.506569 12.165075 10.587284 11.875683 42 H 9.167598 8.465945 10.273613 9.650905 10.496587 43 H 2.914406 4.308042 4.247755 5.306977 5.284993 44 H 9.651978 8.128408 10.352943 8.943437 10.030723 45 H 1.083786 3.397226 2.129470 3.866896 3.382655 46 H 3.386367 1.082607 3.865991 2.145293 3.391561 47 H 2.144813 3.867196 1.083752 3.402437 2.154802 48 H 3.867059 2.145992 3.402450 1.083861 2.153563 31 32 33 34 35 31 C 0.000000 32 H 9.792702 0.000000 33 H 8.322855 3.266238 0.000000 34 H 9.955385 2.609225 1.777470 0.000000 35 H 8.270249 3.056910 4.252562 4.737705 0.000000 36 H 9.998343 2.499048 4.718497 4.534195 1.773730 37 H 9.061879 2.475904 4.855470 4.874985 1.772297 38 H 8.696322 4.038324 2.602142 3.469867 3.476071 39 H 10.546833 4.309855 4.531642 4.586157 3.547995 40 H 13.925569 4.478042 6.132928 4.635806 6.449238 41 H 13.025381 5.787526 6.596927 6.114090 5.567818 42 H 11.767689 4.909215 3.577048 2.545424 6.839495 43 H 6.624344 5.149989 4.681187 5.387850 5.915130 44 H 11.006068 6.969075 4.770202 5.190439 7.125733 45 H 4.580140 6.836332 5.940770 7.090464 6.680048 46 H 4.595366 5.573977 4.415275 5.953865 3.854758 47 H 2.673012 8.950046 7.713372 9.119727 8.180151 48 H 2.673243 8.046819 6.630455 8.288481 6.107448 36 37 38 39 40 36 H 0.000000 37 H 1.769980 0.000000 38 H 3.980225 4.813289 0.000000 39 H 3.160503 4.705023 2.417859 0.000000 40 H 4.958272 6.145872 6.052108 4.946064 0.000000 41 H 4.521165 6.285974 4.772521 2.497942 4.292611 42 H 6.428133 7.184050 4.527223 5.369675 4.668582 43 H 6.811884 5.585036 6.679764 8.355037 9.333395 44 H 7.265742 8.341906 3.684896 4.668843 7.109206 45 H 7.983274 6.704329 7.484693 9.329020 11.167924 46 H 5.552206 4.971731 4.330704 6.017244 9.467865 47 H 9.721708 8.512489 8.833697 10.767470 13.269253 48 H 7.863510 7.241604 6.399859 8.082608 11.894279 41 42 43 44 45 41 H 0.000000 42 H 6.243921 0.000000 43 H 10.483837 7.600778 0.000000 44 H 5.794373 4.164923 9.321155 0.000000 45 H 11.664772 9.219757 2.254968 10.138241 0.000000 46 H 8.488968 7.907211 4.777919 7.363385 4.288348 47 H 13.215232 11.090669 4.697836 11.288468 2.452690 48 H 10.531984 10.047536 6.327289 8.894801 4.950726 46 47 48 46 H 0.000000 47 H 4.949740 0.000000 48 H 2.478094 4.296957 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2746974 0.0627406 0.0596138 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4839457456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000005 -0.000036 0.000011 Rot= 1.000000 -0.000012 -0.000002 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3433 498. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2297 2160. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503095 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003180 -0.000001401 -0.000012429 2 9 -0.000000681 -0.000000248 -0.000002910 3 9 0.000000567 0.000001493 0.000001852 4 8 0.000007642 -0.000000670 -0.000002058 5 7 0.000000538 -0.000002017 0.000013998 6 7 0.000007015 0.000003691 0.000001190 7 7 0.000003968 0.000006601 -0.000000243 8 7 0.000009591 -0.000005464 -0.000001395 9 7 -0.000002247 0.000000541 -0.000002162 10 6 -0.000003315 -0.000001993 0.000005051 11 6 0.000000175 -0.000001253 -0.000002804 12 6 -0.000001769 0.000000576 -0.000000438 13 6 -0.000001854 0.000003151 -0.000014061 14 6 0.000001655 -0.000003186 -0.000007465 15 6 -0.000002157 -0.000004744 0.000011049 16 6 -0.000007125 -0.000005078 0.000010148 17 6 0.000002020 0.000002530 0.000004621 18 6 -0.000009142 -0.000003291 -0.000007752 19 6 0.000007407 0.000000520 0.000005719 20 6 -0.000006842 -0.000000274 0.000003868 21 6 -0.000001152 -0.000009303 0.000004979 22 6 0.000005987 -0.000001903 0.000004553 23 6 0.000001080 0.000003012 -0.000010278 24 6 0.000003648 -0.000000801 -0.000000881 25 6 -0.000011841 0.000007139 0.000005257 26 6 0.000004186 0.000001486 -0.000001993 27 6 -0.000001827 0.000001776 -0.000007095 28 6 -0.000004429 -0.000003600 0.000004107 29 6 0.000000740 -0.000000047 0.000004691 30 6 0.000000324 0.000002171 -0.000009511 31 6 0.000001191 0.000003811 0.000003991 32 1 0.000002287 -0.000000833 -0.000001549 33 1 0.000000292 -0.000001758 0.000000406 34 1 -0.000000601 -0.000002418 0.000000555 35 1 -0.000000889 0.000002747 -0.000000372 36 1 0.000000351 0.000002368 -0.000001937 37 1 -0.000001598 0.000000956 -0.000002875 38 1 -0.000002879 0.000003082 0.000000893 39 1 0.000001235 0.000002083 0.000002106 40 1 -0.000000825 -0.000001699 -0.000000818 41 1 -0.000001343 0.000002924 0.000000700 42 1 0.000000039 0.000000504 0.000004805 43 1 0.000001587 -0.000003679 -0.000003242 44 1 0.000000838 0.000000960 0.000004106 45 1 0.000000358 -0.000001769 -0.000001662 46 1 0.000000335 0.000001285 0.000000838 47 1 0.000001415 -0.000000966 -0.000001880 48 1 -0.000000774 0.000002989 -0.000001676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014061 RMS 0.000004322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010293 RMS 0.000002069 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= -8.20D-09 DEPred=-6.02D-09 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.47D-03 DXMaxT set to 1.67D-01 ITU= 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00130 0.00294 0.00343 0.00439 0.00702 Eigenvalues --- 0.00750 0.01015 0.01276 0.01479 0.01530 Eigenvalues --- 0.01727 0.01817 0.01931 0.02028 0.02107 Eigenvalues --- 0.02120 0.02172 0.02178 0.02203 0.02210 Eigenvalues --- 0.02211 0.02221 0.02236 0.02236 0.02241 Eigenvalues --- 0.02266 0.02274 0.02303 0.02310 0.02320 Eigenvalues --- 0.02461 0.02500 0.02529 0.02959 0.03157 Eigenvalues --- 0.03887 0.04819 0.04926 0.05371 0.05590 Eigenvalues --- 0.05694 0.05844 0.05930 0.06644 0.06917 Eigenvalues --- 0.07165 0.08142 0.08645 0.09390 0.12823 Eigenvalues --- 0.14842 0.15690 0.15939 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16007 Eigenvalues --- 0.16045 0.16086 0.16116 0.16537 0.17128 Eigenvalues --- 0.17756 0.19139 0.20027 0.22007 0.22331 Eigenvalues --- 0.22740 0.22965 0.23570 0.23986 0.24085 Eigenvalues --- 0.24293 0.24711 0.24854 0.24989 0.25023 Eigenvalues --- 0.25192 0.25429 0.25961 0.26233 0.26906 Eigenvalues --- 0.27164 0.27817 0.28675 0.29401 0.31304 Eigenvalues --- 0.32042 0.32776 0.33400 0.34567 0.34657 Eigenvalues --- 0.34740 0.34800 0.34909 0.34976 0.35369 Eigenvalues --- 0.35443 0.35521 0.35535 0.35586 0.35624 Eigenvalues --- 0.35704 0.35724 0.35929 0.36105 0.36229 Eigenvalues --- 0.36323 0.40652 0.42146 0.42525 0.42902 Eigenvalues --- 0.42923 0.43314 0.45105 0.46033 0.46816 Eigenvalues --- 0.46856 0.47125 0.47570 0.48017 0.48151 Eigenvalues --- 0.48832 0.49087 0.49947 0.51990 0.52482 Eigenvalues --- 0.52903 0.54186 0.55757 0.56562 0.61425 Eigenvalues --- 0.63788 0.66926 1.30343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.24269922D-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: 2.27462 -1.27462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00052242 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30148 -0.00001 -0.00002 -0.00001 -0.00003 3.30145 R2 3.24359 0.00000 -0.00000 0.00001 0.00000 3.24360 R3 2.55998 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R4 2.53597 -0.00000 0.00002 -0.00001 0.00001 2.53599 R5 2.66168 0.00001 0.00001 -0.00000 0.00001 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84484 R7 2.55760 0.00001 0.00001 0.00001 0.00002 2.55762 R8 2.74461 0.00000 0.00001 0.00000 0.00001 2.74462 R9 2.53262 -0.00000 -0.00001 0.00000 -0.00001 2.53260 R10 2.44600 0.00000 -0.00001 0.00001 -0.00000 2.44600 R11 2.60853 -0.00001 -0.00000 -0.00000 -0.00001 2.60852 R12 2.49382 0.00000 0.00000 0.00000 0.00000 2.49382 R13 2.49687 0.00000 0.00000 -0.00000 0.00000 2.49687 R14 2.55798 -0.00001 -0.00001 -0.00000 -0.00001 2.55797 R15 2.18722 -0.00000 -0.00001 0.00000 -0.00000 2.18722 R16 2.94720 0.00000 -0.00001 0.00000 -0.00001 2.94719 R17 2.92118 0.00000 -0.00002 0.00002 -0.00000 2.92118 R18 2.90051 0.00000 -0.00001 0.00002 0.00001 2.90053 R19 2.89450 0.00000 0.00000 0.00001 0.00001 2.89451 R20 2.84985 0.00000 -0.00000 0.00001 0.00000 2.84985 R21 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00001 -0.00001 0.00000 2.05691 R24 2.63003 0.00001 -0.00000 0.00001 0.00001 2.63004 R25 2.63393 -0.00000 -0.00001 -0.00000 -0.00001 2.63392 R26 2.05907 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00001 -0.00000 0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61112 -0.00001 0.00001 -0.00001 0.00000 2.61112 R30 2.62595 0.00000 0.00000 0.00001 0.00001 2.62596 R31 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 R32 2.57975 0.00000 0.00001 0.00000 0.00001 2.57975 R33 2.78641 0.00000 -0.00000 0.00001 0.00001 2.78641 R34 2.61531 0.00001 -0.00002 0.00001 -0.00000 2.61530 R35 2.04534 0.00000 -0.00000 0.00000 -0.00000 2.04534 R36 2.61337 -0.00001 -0.00000 -0.00001 -0.00001 2.61336 R37 2.04674 0.00000 -0.00000 0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R39 2.03955 -0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64435 0.00000 0.00000 0.00000 0.00000 2.64435 R41 2.64297 0.00000 -0.00001 0.00000 -0.00000 2.64297 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61416 -0.00000 -0.00001 -0.00000 -0.00001 2.61415 R44 2.04806 0.00000 0.00001 -0.00000 0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04583 -0.00000 0.00000 -0.00000 -0.00000 2.04583 R47 2.64270 0.00000 -0.00001 0.00001 0.00000 2.64270 R48 2.04800 0.00000 0.00000 -0.00000 0.00000 2.04800 R49 2.64076 -0.00000 -0.00001 -0.00000 -0.00001 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70958 -0.00000 0.00001 -0.00001 0.00000 2.70958 A1 1.56095 0.00000 -0.00000 0.00001 0.00001 1.56095 A2 1.87885 -0.00000 0.00003 -0.00003 0.00000 1.87885 A3 2.10136 0.00000 -0.00003 0.00002 -0.00001 2.10135 A4 1.90702 -0.00000 -0.00001 0.00001 -0.00000 1.90702 A5 2.27443 -0.00000 0.00004 -0.00002 0.00001 2.27444 A6 1.95759 0.00000 0.00000 0.00000 0.00001 1.95760 A7 1.79603 0.00000 0.00001 -0.00000 0.00001 1.79604 A8 1.79400 0.00001 0.00001 0.00001 0.00002 1.79402 A9 1.87240 -0.00000 0.00001 -0.00002 -0.00001 1.87239 A10 1.90346 0.00000 0.00001 0.00000 0.00001 1.90347 A11 1.92915 0.00000 -0.00003 0.00002 -0.00001 1.92915 A12 1.92199 -0.00000 0.00004 -0.00003 0.00000 1.92200 A13 1.90972 0.00000 0.00002 -0.00000 0.00002 1.90974 A14 1.92640 -0.00000 -0.00004 0.00002 -0.00002 1.92639 A15 1.94306 -0.00000 -0.00002 0.00001 -0.00001 1.94305 A16 1.97248 -0.00000 0.00002 -0.00002 0.00001 1.97249 A17 1.85480 0.00000 0.00003 -0.00001 0.00002 1.85481 A18 1.91768 0.00000 0.00002 -0.00000 0.00002 1.91769 A19 1.90045 0.00000 -0.00002 0.00001 -0.00001 1.90044 A20 1.87175 -0.00000 -0.00003 0.00001 -0.00002 1.87172 A21 1.94785 0.00001 -0.00001 0.00004 0.00003 1.94788 A22 1.89196 -0.00000 -0.00002 0.00001 -0.00001 1.89195 A23 1.87554 -0.00000 0.00002 -0.00002 -0.00000 1.87554 A24 1.89763 -0.00000 0.00002 -0.00000 0.00001 1.89765 A25 1.94246 -0.00000 -0.00001 -0.00002 -0.00003 1.94243 A26 1.90748 0.00000 0.00001 -0.00001 0.00000 1.90748 A27 2.14077 -0.00000 -0.00001 -0.00000 -0.00001 2.14076 A28 2.11188 0.00000 -0.00000 0.00000 0.00000 2.11188 A29 2.03053 0.00000 0.00001 -0.00000 0.00001 2.03054 A30 1.92385 -0.00000 -0.00000 -0.00001 -0.00001 1.92384 A31 1.93325 -0.00000 -0.00001 -0.00000 -0.00001 1.93324 A32 1.92023 -0.00000 0.00002 -0.00001 0.00001 1.92024 A33 1.89921 0.00000 -0.00000 0.00000 -0.00000 1.89921 A34 1.89633 0.00000 -0.00000 0.00001 0.00001 1.89634 A35 1.89017 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 -0.00000 0.00001 -0.00001 -0.00000 1.98286 A37 2.11026 0.00000 -0.00004 0.00002 -0.00002 2.11024 A38 2.18973 -0.00000 0.00003 -0.00001 0.00002 2.18975 A39 2.07789 0.00000 0.00001 -0.00000 0.00001 2.07790 A40 2.04402 0.00000 -0.00000 0.00000 0.00000 2.04403 A41 2.16127 -0.00000 -0.00001 0.00000 -0.00001 2.16126 A42 2.13088 0.00000 -0.00001 0.00000 -0.00000 2.13087 A43 2.05875 -0.00000 -0.00001 -0.00001 -0.00002 2.05873 A44 2.09353 0.00000 0.00002 0.00000 0.00002 2.09355 A45 1.99997 0.00000 -0.00001 0.00000 -0.00001 1.99996 A46 2.07483 0.00000 -0.00001 0.00001 -0.00001 2.07483 A47 2.20837 -0.00000 0.00002 -0.00001 0.00001 2.20838 A48 2.04484 0.00000 -0.00001 0.00000 -0.00000 2.04484 A49 2.11275 0.00000 -0.00002 0.00001 -0.00001 2.11274 A50 2.12560 -0.00000 0.00003 -0.00002 0.00001 2.12561 A51 2.06758 -0.00000 -0.00000 0.00000 -0.00000 2.06758 A52 2.12266 0.00000 -0.00000 0.00000 0.00000 2.12266 A53 2.09294 -0.00000 0.00001 -0.00001 0.00000 2.09294 A54 1.92814 -0.00000 0.00000 -0.00001 -0.00001 1.92813 A55 2.14380 0.00000 0.00002 0.00001 0.00003 2.14383 A56 2.21124 -0.00000 -0.00003 0.00001 -0.00002 2.21122 A57 1.92339 -0.00000 0.00000 -0.00001 -0.00001 1.92338 A58 2.11000 0.00000 -0.00001 0.00001 0.00000 2.11001 A59 2.24977 0.00000 0.00001 0.00000 0.00001 2.24978 A60 2.06848 -0.00000 -0.00000 -0.00000 -0.00001 2.06848 A61 2.08344 0.00000 -0.00001 0.00001 -0.00001 2.08344 A62 2.13126 0.00000 0.00002 -0.00000 0.00001 2.13127 A63 2.12226 -0.00000 0.00001 0.00000 0.00001 2.12227 A64 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07462 0.00000 -0.00001 0.00000 -0.00001 2.07461 A66 1.99956 -0.00000 -0.00001 -0.00001 -0.00002 1.99954 A67 2.12560 0.00000 0.00002 -0.00001 0.00001 2.12562 A68 2.15802 0.00000 -0.00001 0.00002 0.00001 2.15803 A69 2.10863 0.00000 0.00001 -0.00000 0.00001 2.10863 A70 2.10038 -0.00000 0.00002 -0.00000 0.00001 2.10040 A71 2.07415 -0.00000 -0.00002 0.00000 -0.00002 2.07413 A72 2.10834 -0.00000 0.00000 -0.00000 0.00000 2.10834 A73 2.07452 -0.00000 0.00000 -0.00001 -0.00000 2.07451 A74 2.10032 0.00000 -0.00001 0.00001 0.00000 2.10033 A75 2.09044 0.00000 0.00001 -0.00000 0.00001 2.09045 A76 2.09934 0.00000 -0.00001 0.00001 -0.00000 2.09934 A77 2.09340 -0.00000 -0.00000 -0.00000 -0.00001 2.09339 A78 2.09069 0.00000 0.00001 0.00000 0.00001 2.09070 A79 2.09976 -0.00000 -0.00001 0.00000 -0.00001 2.09975 A80 2.09274 -0.00000 -0.00000 -0.00000 -0.00000 2.09274 A81 2.09364 -0.00000 -0.00002 0.00000 -0.00002 2.09362 A82 2.09396 -0.00000 0.00001 -0.00000 0.00001 2.09397 A83 2.09558 0.00000 0.00000 0.00000 0.00001 2.09559 A84 3.14106 0.00000 -0.00002 0.00003 0.00002 3.14107 A85 3.14109 0.00000 -0.00001 0.00005 0.00004 3.14113 D1 0.00652 0.00000 -0.00001 0.00001 0.00000 0.00652 D2 3.12154 0.00000 -0.00004 0.00006 0.00002 3.12156 D3 -0.00448 -0.00000 0.00005 -0.00005 -0.00001 -0.00449 D4 3.13148 0.00000 0.00008 0.00000 0.00008 3.13156 D5 -2.81257 -0.00000 0.00026 -0.00015 0.00011 -2.81247 D6 -0.73122 -0.00000 0.00031 -0.00020 0.00011 -0.73111 D7 1.38964 -0.00000 0.00024 -0.00015 0.00010 1.38974 D8 3.11509 -0.00000 -0.00003 -0.00005 -0.00008 3.11501 D9 0.00001 -0.00000 0.00003 -0.00010 -0.00007 -0.00005 D10 -0.98060 -0.00000 -0.00006 -0.00002 -0.00007 -0.98067 D11 1.10878 0.00000 -0.00006 0.00001 -0.00005 1.10873 D12 -3.11475 0.00000 -0.00005 -0.00000 -0.00005 -3.11481 D13 2.12816 -0.00000 -0.00013 0.00004 -0.00009 2.12807 D14 -2.06565 -0.00000 -0.00013 0.00007 -0.00006 -2.06571 D15 -0.00600 -0.00000 -0.00012 0.00006 -0.00007 -0.00606 D16 -0.00449 0.00000 0.00002 0.00001 0.00003 -0.00446 D17 -3.14068 0.00000 -0.00000 0.00005 0.00005 -3.14063 D18 -3.11608 0.00000 0.00009 -0.00005 0.00004 -3.11604 D19 0.03092 0.00000 0.00007 -0.00000 0.00006 0.03098 D20 -0.00660 0.00000 -0.00004 0.00004 0.00001 -0.00660 D21 -3.12021 0.00000 0.00000 -0.00002 -0.00002 -3.12022 D22 0.00308 -0.00000 0.00007 -0.00008 -0.00001 0.00307 D23 -3.13370 -0.00000 -0.00001 -0.00003 -0.00004 -3.13374 D24 0.00449 0.00000 -0.00007 0.00016 0.00009 0.00457 D25 -3.14036 0.00000 0.00001 -0.00000 0.00000 -3.14036 D26 0.00672 0.00000 -0.00006 0.00008 0.00002 0.00674 D27 -3.14054 -0.00000 -0.00004 0.00004 -0.00000 -3.14054 D28 -0.00709 -0.00000 0.00009 -0.00016 -0.00007 -0.00716 D29 3.13782 0.00000 0.00000 0.00001 0.00002 3.13784 D30 -0.91083 -0.00000 0.00010 0.00002 0.00012 -0.91070 D31 1.25725 0.00000 0.00012 0.00002 0.00014 1.25739 D32 -2.97772 -0.00000 0.00012 0.00001 0.00013 -2.97759 D33 -2.98024 -0.00000 0.00006 0.00005 0.00011 -2.98013 D34 -0.81217 0.00000 0.00009 0.00004 0.00013 -0.81204 D35 1.23605 -0.00000 0.00008 0.00004 0.00012 1.23617 D36 1.18258 0.00000 0.00008 0.00004 0.00012 1.18270 D37 -2.93253 0.00000 0.00010 0.00003 0.00014 -2.93240 D38 -0.88431 0.00000 0.00010 0.00003 0.00012 -0.88419 D39 1.16929 0.00000 -0.00011 0.00006 -0.00004 1.16924 D40 -0.91674 0.00000 -0.00009 0.00003 -0.00006 -0.91680 D41 -3.01867 0.00000 -0.00010 0.00005 -0.00005 -3.01872 D42 -3.06364 0.00000 -0.00007 0.00002 -0.00005 -3.06369 D43 1.13352 -0.00000 -0.00005 -0.00001 -0.00006 1.13346 D44 -0.96841 -0.00000 -0.00006 0.00001 -0.00005 -0.96847 D45 -0.95325 0.00000 -0.00005 0.00002 -0.00003 -0.95328 D46 -3.03927 -0.00000 -0.00003 -0.00002 -0.00005 -3.03932 D47 1.14198 0.00000 -0.00004 0.00000 -0.00004 1.14194 D48 -3.09337 0.00000 -0.00007 0.00004 -0.00003 -3.09340 D49 0.05321 -0.00000 -0.00012 0.00005 -0.00007 0.05315 D50 1.13158 0.00000 -0.00008 0.00005 -0.00002 1.13156 D51 -2.00503 0.00000 -0.00013 0.00006 -0.00006 -2.00509 D52 -0.98612 0.00000 -0.00011 0.00008 -0.00003 -0.98615 D53 2.16046 0.00000 -0.00016 0.00009 -0.00007 2.16039 D54 1.12496 -0.00000 -0.00001 0.00007 0.00006 1.12503 D55 -0.97796 0.00000 0.00001 0.00007 0.00008 -0.97788 D56 -3.06725 0.00000 -0.00000 0.00007 0.00007 -3.06717 D57 -1.07375 -0.00000 -0.00003 0.00008 0.00005 -1.07370 D58 3.10651 0.00000 -0.00002 0.00008 0.00006 3.10658 D59 1.01723 0.00000 -0.00003 0.00009 0.00006 1.01729 D60 -3.11896 0.00000 0.00001 0.00007 0.00007 -3.11889 D61 1.06130 0.00000 0.00002 0.00007 0.00009 1.06139 D62 -1.02799 0.00000 0.00001 0.00007 0.00008 -1.02790 D63 1.94491 -0.00000 0.00015 -0.00009 0.00006 1.94498 D64 -1.22658 0.00000 0.00011 -0.00002 0.00009 -1.22649 D65 -2.15637 -0.00000 0.00015 -0.00008 0.00007 -2.15631 D66 0.95532 -0.00000 0.00011 -0.00002 0.00009 0.95541 D67 -0.09332 0.00000 0.00012 -0.00006 0.00005 -0.09327 D68 3.01838 0.00000 0.00008 -0.00000 0.00008 3.01845 D69 -0.00014 0.00000 -0.00005 0.00002 -0.00003 -0.00017 D70 -3.14087 -0.00000 -0.00004 0.00000 -0.00004 -3.14091 D71 3.13668 0.00000 0.00000 0.00001 0.00001 3.13669 D72 -0.00405 0.00000 0.00001 -0.00001 0.00000 -0.00405 D73 3.14037 0.00000 0.00004 -0.00001 0.00003 3.14040 D74 0.00707 0.00000 0.00004 -0.00001 0.00004 0.00711 D75 0.00346 -0.00000 -0.00001 0.00000 -0.00001 0.00346 D76 -3.12984 0.00000 -0.00000 0.00000 0.00000 -3.12984 D77 -3.13913 -0.00000 -0.00000 -0.00001 -0.00001 -3.13914 D78 0.00263 -0.00000 -0.00000 -0.00001 -0.00001 0.00262 D79 0.00162 0.00000 -0.00001 0.00001 0.00000 0.00162 D80 -3.13981 0.00000 -0.00001 0.00001 -0.00000 -3.13981 D81 -0.00056 0.00000 0.00000 0.00000 0.00001 -0.00055 D82 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D83 3.13258 -0.00000 -0.00000 0.00000 0.00000 3.13258 D84 -0.00782 -0.00000 -0.00000 -0.00000 -0.00001 -0.00783 D85 0.00188 0.00000 -0.00008 0.00009 0.00001 0.00189 D86 -3.13350 -0.00000 -0.00011 0.00003 -0.00009 -3.13358 D87 3.13823 0.00000 0.00002 0.00003 0.00005 3.13828 D88 0.00284 -0.00000 -0.00001 -0.00003 -0.00005 0.00280 D89 -3.02933 -0.00000 -0.00078 -0.00013 -0.00092 -3.03025 D90 0.11298 -0.00000 -0.00079 -0.00012 -0.00091 0.11207 D91 0.11771 -0.00000 -0.00088 -0.00007 -0.00095 0.11676 D92 -3.02317 -0.00000 -0.00089 -0.00005 -0.00095 -3.02411 D93 -3.14150 0.00000 0.00000 0.00001 0.00001 -3.14149 D94 0.00160 -0.00000 0.00001 -0.00001 0.00000 0.00160 D95 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D96 -3.14016 -0.00000 0.00001 -0.00000 0.00000 -3.14016 D97 3.14101 -0.00000 0.00000 -0.00002 -0.00001 3.14099 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00175 -0.00000 0.00001 -0.00001 -0.00001 -0.00176 D100 3.13832 0.00000 -0.00000 0.00000 0.00000 3.13832 D101 -3.13566 -0.00000 -0.00004 0.00000 -0.00004 -3.13570 D102 0.01344 -0.00000 -0.00008 -0.00000 -0.00009 0.01335 D103 0.00522 -0.00000 -0.00004 -0.00001 -0.00005 0.00517 D104 -3.12886 -0.00000 -0.00008 -0.00002 -0.00009 -3.12896 D105 3.13676 0.00000 0.00003 -0.00000 0.00003 3.13679 D106 -0.00307 -0.00000 0.00004 -0.00001 0.00003 -0.00304 D107 -0.00414 0.00000 0.00002 0.00001 0.00004 -0.00410 D108 3.13922 0.00000 0.00003 0.00001 0.00004 3.13926 D109 -0.00283 0.00000 0.00002 0.00000 0.00003 -0.00280 D110 -3.14074 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13136 0.00000 0.00006 0.00001 0.00007 3.13144 D112 -0.00655 0.00000 0.00004 0.00001 0.00004 -0.00650 D113 0.00068 -0.00000 -0.00000 -0.00000 -0.00001 0.00067 D114 -3.13971 -0.00000 -0.00001 -0.00001 -0.00001 -3.13973 D115 3.14048 -0.00000 -0.00001 -0.00000 -0.00001 3.14048 D116 0.00009 -0.00000 -0.00001 -0.00000 -0.00001 0.00008 D117 -0.00071 -0.00000 -0.00000 0.00001 0.00000 -0.00071 D118 -3.14088 -0.00000 -0.00001 -0.00000 -0.00001 -3.14089 D119 3.13721 0.00000 0.00003 0.00001 0.00003 3.13724 D120 -0.00295 -0.00000 0.00002 -0.00000 0.00001 -0.00294 D121 0.00179 0.00000 -0.00001 -0.00000 -0.00002 0.00177 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14123 D123 -3.14100 -0.00000 -0.00001 -0.00000 -0.00001 -3.14101 D124 -0.00084 0.00000 0.00000 0.00001 0.00001 -0.00083 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003251 0.000006 NO RMS Displacement 0.000522 0.000004 NO Predicted change in Energy=-5.226089D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747245 -1.744027 2.565089 2 9 0 -3.543826 -1.092647 1.743375 3 9 0 -7.012444 -1.094062 -1.394298 4 8 0 -0.865040 0.257422 -1.278903 5 7 0 -2.114072 2.041053 0.696866 6 7 0 1.540968 -1.028376 0.242002 7 7 0 -1.823427 2.732615 -0.429656 8 7 0 -3.465364 3.759889 0.713943 9 7 0 8.629550 0.992541 -1.645545 10 6 0 -1.554043 -0.222725 -0.148139 11 6 0 -0.891325 -1.574616 0.258680 12 6 0 -1.417067 0.803387 0.999859 13 6 0 -3.033915 -0.459217 -0.479719 14 6 0 -0.807181 -2.534394 -0.932066 15 6 0 0.474371 -1.400152 0.874090 16 6 0 -3.958614 -0.880398 0.471347 17 6 0 -3.520332 -0.264018 -1.771231 18 6 0 2.646715 -0.984887 1.067145 19 6 0 -5.295242 -1.101383 0.199661 20 6 0 -4.855045 -0.472672 -2.096776 21 6 0 -3.095480 2.668228 1.359900 22 6 0 2.403050 -1.339680 2.362666 23 6 0 -5.719431 -0.887717 -1.100243 24 6 0 3.942632 -0.568930 0.499915 25 6 0 -2.661473 3.750570 -0.375074 26 6 0 5.123756 -0.629849 1.247817 27 6 0 4.000463 -0.100255 -0.816549 28 6 0 6.329836 -0.228882 0.701689 29 6 0 5.202136 0.302353 -1.373447 30 6 0 6.374110 0.240635 -0.614851 31 6 0 7.622012 0.656545 -1.185534 32 1 0 -1.536972 -2.014461 1.022548 33 1 0 -0.359545 1.029857 1.142879 34 1 0 -1.830406 0.414764 1.928777 35 1 0 -0.148900 -2.126772 -1.698720 36 1 0 -1.794736 -2.698930 -1.367099 37 1 0 -0.410388 -3.498751 -0.607688 38 1 0 -1.054848 1.211762 -1.358037 39 1 0 -2.821048 0.052915 -2.534382 40 1 0 -5.976095 -1.427504 0.975265 41 1 0 -5.224762 -0.319196 -3.103174 42 1 0 -3.498086 2.302901 2.293773 43 1 0 3.089185 -1.380435 3.194773 44 1 0 -2.687734 4.508258 -1.145176 45 1 0 5.108430 -1.000130 2.266274 46 1 0 3.086970 -0.055227 -1.395808 47 1 0 7.239526 -0.280461 1.288482 48 1 0 5.237485 0.665878 -2.393916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417329 0.000000 3 F 8.735672 4.677211 0.000000 4 O 4.624017 4.258256 6.295268 0.000000 5 N 5.099433 3.599923 6.180288 2.940252 0.000000 6 N 2.557124 5.302205 8.708769 3.123349 4.794540 7 N 5.968013 4.723819 6.519194 2.786809 1.353435 8 N 7.173974 4.961148 6.370816 4.795873 2.186477 9 N 9.346067 12.807180 15.782554 9.530061 11.045889 10 C 3.869352 2.879899 5.666240 1.408508 2.480393 11 C 2.834278 3.077722 6.358566 2.391907 3.841897 12 C 3.691004 2.944633 6.374994 2.407399 1.452389 13 C 5.021828 2.367148 4.131365 2.419976 2.912355 14 C 3.907814 4.089724 6.386979 2.813873 5.029522 15 C 1.747051 4.122635 7.828900 3.029349 4.309679 16 C 5.222520 1.354678 3.584991 3.732052 3.462379 17 C 6.261494 3.611044 3.609141 2.750429 3.658199 18 C 2.535373 6.228298 9.968449 4.402238 5.653186 19 C 6.520728 2.334650 2.342977 4.864072 4.499106 20 C 7.398309 4.104927 2.352439 4.137885 4.651471 21 C 5.973860 3.806868 6.089584 4.213090 1.340196 22 C 1.716439 5.984135 10.140346 5.147055 5.882910 23 C 7.482367 3.586282 1.341987 4.990828 4.980552 24 C 3.981996 7.607070 11.130026 5.192376 6.598064 25 C 7.103134 5.359396 6.590920 4.030653 2.090731 26 C 4.704301 8.694063 12.429144 6.560279 7.734560 27 C 4.972010 8.028346 11.072739 4.900492 6.653056 28 C 6.077273 9.965962 13.533593 7.478334 8.743695 29 C 6.288545 9.388954 12.294160 6.068079 7.799754 30 C 6.761103 10.281260 13.475488 7.269563 8.775610 31 C 8.190992 11.675364 14.740269 8.496945 10.012573 32 H 2.769515 2.323101 6.055499 3.302971 4.109294 33 H 3.307884 3.873663 7.430300 2.591758 2.073598 34 H 3.421922 2.289643 6.338209 3.353490 2.059827 35 H 4.373744 4.943981 6.947474 2.524576 5.193408 36 H 4.778662 3.913376 5.459012 3.100344 5.179707 37 H 3.806006 4.597311 7.070250 3.842665 5.940860 38 H 5.232126 4.596092 6.388356 0.976245 2.456075 39 H 6.478141 4.487084 4.492566 2.333241 3.859205 40 H 6.915997 2.572558 2.607687 5.834649 5.198424 41 H 8.356088 5.187756 2.591618 4.761053 5.448621 42 H 5.871462 3.440170 6.123065 4.886812 2.129360 43 H 2.452220 6.796043 11.098850 6.191304 6.709694 44 H 8.040909 6.359776 7.081749 4.627062 3.131982 45 H 4.434254 8.668536 12.661919 7.059183 7.992269 46 H 4.900517 7.409330 10.152702 3.966082 5.985358 47 H 6.776538 10.823458 14.525078 8.518497 9.655528 48 H 7.110670 9.865141 12.416013 6.216985 8.092554 6 7 8 9 10 6 N 0.000000 7 N 5.090711 0.000000 8 N 6.943600 2.249238 0.000000 9 N 7.608871 10.666347 12.629820 0.000000 10 C 3.221860 2.980915 4.500839 10.364587 0.000000 11 C 2.492932 4.460366 5.940530 10.043079 1.559586 12 C 3.560853 2.435275 3.608071 10.390787 1.545822 13 C 4.666303 3.414027 4.405887 11.811145 1.534892 14 C 3.026604 5.387629 7.028035 10.099515 2.552677 15 C 1.294365 4.905038 6.494089 8.864563 2.558466 16 C 5.506351 4.292400 4.672731 12.901589 2.568707 17 C 5.500374 3.695824 4.729793 12.215333 2.549985 18 C 1.380372 6.003533 7.745655 6.860264 4.438939 19 C 6.836732 5.210478 5.219665 14.201730 3.858701 20 C 6.832839 4.716340 5.267441 13.571469 3.841390 21 C 6.034172 2.196538 1.321287 12.219532 3.606635 22 C 2.310261 6.499520 7.947464 7.763653 4.817708 23 C 7.384768 5.360535 5.474699 14.481918 4.324253 24 C 2.458779 6.709078 8.582709 5.385944 5.545563 25 C 6.393718 1.319672 1.353620 11.692221 4.130977 26 C 3.742573 7.898319 9.660633 4.826415 6.834285 27 C 2.833911 6.487876 8.542932 4.828031 5.595919 28 C 4.876859 8.747920 10.576219 3.505719 7.929552 29 C 4.217187 7.493694 9.562286 3.506788 6.886440 30 C 5.069896 8.569940 10.534044 2.591274 7.955384 31 C 6.469615 9.700399 11.669134 1.157426 9.276277 32 H 3.324956 4.972493 6.095659 10.932472 2.140354 33 H 2.942763 2.741387 4.157304 9.411723 2.159286 34 H 4.036586 3.306764 3.916475 11.068888 2.190056 35 H 2.797952 5.294167 7.174445 9.316336 2.829156 36 H 4.062867 5.511924 6.988425 11.062108 2.770450 37 H 3.260754 6.392050 7.985453 10.147380 3.500212 38 H 3.783729 1.940515 4.073898 9.691145 1.941856 39 H 5.282489 3.550480 4.970756 11.523416 2.715775 40 H 7.563281 6.043595 5.768978 15.034963 4.718905 41 H 7.580782 5.294368 5.857030 13.992401 4.713355 42 H 6.379596 3.225865 2.149360 12.818534 4.015099 43 H 3.352577 7.361211 8.691350 7.730157 5.837372 44 H 7.103556 2.100453 2.149672 11.861347 4.966039 45 H 4.101860 8.321783 9.928618 5.627730 7.128976 46 H 2.453480 5.728657 7.870150 5.646271 4.808715 47 H 5.841922 9.704006 11.456404 3.487293 8.910335 48 H 4.845905 7.614867 9.745321 3.488964 7.208189 11 12 13 14 15 11 C 0.000000 12 C 2.545712 0.000000 13 C 2.525874 2.529332 0.000000 14 C 1.531708 3.904494 3.077225 0.000000 15 C 1.508076 2.906706 3.876367 2.488188 0.000000 16 C 3.152051 3.094175 1.391757 3.825807 4.481484 17 C 3.570698 3.638958 1.393811 3.635931 4.924041 18 C 3.676836 4.440358 5.910894 4.281030 2.220089 19 C 4.429664 4.394168 2.446944 4.845309 5.816576 20 C 4.740626 4.799705 2.435482 4.689610 6.171624 21 C 4.906395 2.534626 3.628898 6.128351 5.434295 22 C 3.915975 4.587295 6.197979 4.752703 2.437071 23 C 5.062519 5.077459 2.789383 5.183630 6.521024 24 C 4.943353 5.555139 7.045844 5.336136 3.586052 25 C 5.647360 3.482079 4.227526 6.576428 6.158236 26 C 6.168645 6.700599 8.340329 6.599637 4.727560 27 C 5.221058 5.784940 7.051580 5.389974 4.120839 28 C 7.358833 7.821061 9.440795 7.676038 5.973949 29 C 6.581575 7.049643 8.319331 6.659868 5.504699 30 C 7.539545 7.976617 9.434987 7.705346 6.302067 31 C 8.918562 9.300670 10.737406 9.016520 7.717566 32 H 1.092619 2.820489 2.629910 2.150218 2.108297 33 H 2.801407 1.090915 3.464451 4.148453 2.583139 34 H 2.762015 1.088469 2.830747 4.234258 3.117416 35 H 2.165060 4.180479 3.548240 1.089609 2.745140 36 H 2.173337 4.243979 2.709118 1.091600 3.443632 37 H 2.164299 4.701702 4.017217 1.092086 2.717090 38 H 3.225588 2.420257 2.735017 3.778422 3.760718 39 H 3.764822 3.876239 2.128199 3.649279 4.958716 40 H 5.137122 5.075649 3.422131 5.619678 6.451317 41 H 5.626439 5.709082 3.420809 5.397761 7.033293 42 H 5.096268 2.872872 3.941701 6.406748 5.613245 43 H 4.950031 5.467452 7.200200 5.791726 3.496170 44 H 6.496096 4.465628 5.023792 7.292519 6.998975 45 H 6.352758 6.887568 8.609927 6.897667 4.855172 46 H 4.568666 5.173277 6.202230 4.639584 3.713076 47 H 8.297353 8.728954 10.426029 8.646418 6.869698 48 H 7.044033 7.471257 8.564231 6.994050 6.134786 16 17 18 19 20 16 C 0.000000 17 C 2.366680 0.000000 18 C 6.632968 6.827042 0.000000 19 C 1.381747 2.781349 7.990043 0.000000 20 C 2.750470 1.389596 8.157767 2.421296 0.000000 21 C 3.758626 4.310748 6.812031 4.516090 4.990985 22 C 6.652728 7.302918 1.365147 7.999942 8.562609 23 C 2.360175 2.382281 8.642882 1.383957 1.382932 24 C 7.907434 7.806850 1.474507 9.258076 9.173396 25 C 4.883121 4.336336 7.258197 5.550541 5.060809 26 C 9.118943 9.163446 2.508870 10.482200 10.525564 27 C 8.100259 7.582914 2.482641 9.404524 8.955317 28 C 10.311631 10.155904 3.777629 11.668579 11.532234 29 C 9.419209 8.749883 3.760805 10.707012 10.112901 30 C 10.449963 9.974561 4.269015 11.774473 11.348957 31 C 11.799083 11.195638 5.702845 13.109712 12.561149 32 H 2.730251 3.847463 4.308741 3.954169 4.808004 33 H 4.129567 4.489624 3.619742 5.458292 5.741296 34 H 2.886314 4.123912 4.769282 4.158561 5.112833 35 H 4.558131 3.852488 4.095042 5.580332 5.004228 36 H 3.371841 3.011612 5.346960 4.154568 3.854108 37 H 4.539824 4.635632 4.297726 5.500999 5.579383 38 H 4.019407 2.902975 4.940480 5.075234 4.221914 39 H 3.346571 1.082517 6.629062 3.863810 2.145900 40 H 2.150230 3.863640 8.634651 1.082348 3.406742 41 H 3.833443 2.163839 8.932797 3.394923 1.083090 42 H 3.696851 4.807684 7.076210 4.382262 5.368618 43 H 7.572222 8.342259 2.208854 8.907704 9.588290 44 H 5.767659 4.884647 7.970280 6.330541 5.514748 45 H 9.243775 9.555043 2.738281 10.607429 10.889686 46 H 7.335355 6.621252 2.669125 8.596595 7.983811 47 H 11.243930 11.186450 4.651786 12.608722 12.560875 48 H 9.755457 8.829032 4.627749 10.990368 10.160894 21 22 23 24 25 21 C 0.000000 22 C 6.877696 0.000000 23 C 5.057881 8.841419 0.000000 24 C 7.794471 2.536574 9.798856 0.000000 25 C 2.090445 7.684742 5.602739 7.939640 0.000000 26 C 8.856959 3.024730 11.097504 1.399330 9.079188 27 C 7.921732 3.767666 9.755865 1.398598 7.707473 28 C 9.882463 4.405947 12.201059 2.419729 9.891365 29 C 9.050911 4.948707 10.989610 2.419705 8.644264 30 C 9.973263 5.208869 12.155760 2.794671 9.696334 31 C 11.197801 6.619079 13.430790 4.228519 10.769397 32 H 4.946749 4.216042 4.823770 5.691112 6.037668 33 H 3.196357 3.838557 6.118583 4.634463 3.873672 34 H 2.646155 4.603095 5.098620 6.028040 4.138358 35 H 6.405428 4.860742 5.737965 4.899133 6.527496 36 H 6.159127 5.777553 4.330697 6.398440 6.582659 37 H 7.008049 4.626015 5.936838 5.362781 7.594350 38 H 3.697655 5.684237 5.121777 5.621179 3.161172 39 H 4.699000 7.294628 3.367813 7.439154 4.284942 40 H 5.022042 8.493684 2.159856 9.967158 6.294647 41 H 5.777333 9.439296 2.140011 9.853209 5.529555 42 H 1.080590 6.935168 5.160790 8.174939 3.149351 43 H 7.616332 1.079279 9.812320 2.940947 8.493591 44 H 3.134864 8.509960 6.189487 8.511517 1.080665 45 H 9.032304 2.728309 11.339693 2.159871 9.482472 46 H 7.296152 4.030346 8.850599 2.142385 6.969261 47 H 10.747661 5.066292 13.191259 3.402141 10.818799 48 H 9.356220 5.889088 11.141869 3.402302 8.716914 26 27 28 29 30 26 C 0.000000 27 C 2.409122 0.000000 28 C 1.383351 2.783446 0.000000 29 C 2.783195 1.384286 2.420766 0.000000 30 C 2.406379 2.406468 1.398458 1.397426 0.000000 31 C 3.717162 3.718134 2.452613 2.452869 1.433848 32 H 6.806849 6.140817 8.073283 7.518244 8.387594 33 H 5.729942 4.911841 6.821063 6.147638 7.003898 34 H 7.065076 6.465376 8.277051 7.770069 8.591533 35 H 6.222842 4.701298 7.165052 5.885579 7.023464 36 H 7.680132 6.374994 8.740120 7.613407 8.714182 37 H 6.503864 5.572163 7.605072 6.821671 7.746771 38 H 6.953932 5.250787 7.800736 6.322746 7.528933 39 H 8.825594 7.036151 9.710316 8.110578 9.395252 40 H 11.131812 10.222714 12.367193 11.552563 12.563388 41 H 11.230292 9.506911 12.165273 10.587657 11.875984 42 H 9.166854 8.466256 10.272912 9.651143 10.496346 43 H 2.914360 4.308131 4.247748 5.307068 5.285058 44 H 9.651215 8.128860 10.352197 8.943814 10.030497 45 H 1.083788 3.397229 2.129456 3.866887 3.382650 46 H 3.386361 1.082606 3.865983 2.145295 3.391565 47 H 2.144809 3.867190 1.083754 3.402426 2.154800 48 H 3.867049 2.145990 3.402440 1.083862 2.153560 31 32 33 34 35 31 C 0.000000 32 H 9.792696 0.000000 33 H 8.322627 3.266295 0.000000 34 H 9.955180 2.609308 1.777472 0.000000 35 H 8.270266 3.056902 4.252453 4.737678 0.000000 36 H 9.998367 2.499070 4.718434 4.534221 1.773729 37 H 9.062000 2.475879 4.855447 4.875008 1.772302 38 H 8.696317 4.038334 2.602137 3.469847 3.476005 39 H 10.547098 4.309830 4.531628 4.586075 3.548202 40 H 13.925546 4.478010 6.132891 4.635717 6.449447 41 H 13.025706 5.787513 6.596912 6.113990 5.568141 42 H 11.767441 4.909338 3.577099 2.545475 6.839521 43 H 6.624417 5.149939 4.681187 5.387751 5.915106 44 H 11.005826 6.969156 4.770213 5.190462 7.125708 45 H 4.580136 6.836453 5.939833 7.089660 6.680570 46 H 4.595372 5.573857 4.415972 5.954355 3.854077 47 H 2.673020 8.950105 7.712588 9.119045 8.180531 48 H 2.673246 8.046720 6.630848 8.288777 6.106991 36 37 38 39 40 36 H 0.000000 37 H 1.769983 0.000000 38 H 3.980079 4.813241 0.000000 39 H 3.160461 4.705078 2.417887 0.000000 40 H 4.958524 6.145966 6.052164 4.946067 0.000000 41 H 4.521302 6.286113 4.772580 2.497966 4.292612 42 H 6.428196 7.184116 4.527219 5.369534 4.668502 43 H 6.811886 5.585067 6.679863 8.355151 9.333152 44 H 7.265691 8.341906 3.684903 4.668806 7.109350 45 H 7.983798 6.705230 7.484256 9.329085 11.167634 46 H 5.551671 4.970966 4.331437 6.017701 9.468066 47 H 9.722088 8.513168 8.833314 10.767571 13.269003 48 H 7.863105 7.241078 6.400351 8.083032 11.894453 41 42 43 44 45 41 H 0.000000 42 H 6.243704 0.000000 43 H 10.483896 7.600717 0.000000 44 H 5.794358 4.164930 9.321194 0.000000 45 H 11.664883 9.218617 2.254794 10.137086 0.000000 46 H 8.489386 7.908018 4.778034 7.364471 4.288354 47 H 13.215393 11.089666 4.697789 11.287383 2.452666 48 H 10.532427 10.048108 6.327404 8.895636 4.950718 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478089 4.296951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747024 0.0627410 0.0596139 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4839445454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000002 -0.000027 0.000023 Rot= 1.000000 -0.000019 -0.000003 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1641 1445. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3177 2937. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503096 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000183 -0.000001280 -0.000005153 2 9 0.000000172 -0.000000675 -0.000002287 3 9 0.000005335 0.000001713 0.000002819 4 8 0.000005431 0.000002787 0.000002249 5 7 0.000009601 -0.000000047 0.000005068 6 7 0.000005994 0.000001320 -0.000004013 7 7 -0.000001538 -0.000006588 -0.000005729 8 7 -0.000003872 -0.000003354 0.000002030 9 7 0.000002579 0.000003296 -0.000003221 10 6 -0.000004467 0.000003682 -0.000001349 11 6 -0.000000056 -0.000005256 -0.000001844 12 6 -0.000001849 0.000002722 0.000005056 13 6 0.000001139 0.000001804 -0.000005858 14 6 0.000001315 -0.000001385 -0.000005805 15 6 -0.000003442 -0.000004476 0.000007810 16 6 -0.000009726 -0.000003992 0.000004404 17 6 0.000000875 0.000001231 0.000002573 18 6 -0.000007179 -0.000001030 -0.000004466 19 6 0.000012498 0.000000184 0.000008942 20 6 -0.000002209 0.000001287 0.000002898 21 6 -0.000004716 -0.000002613 0.000003581 22 6 0.000003662 -0.000003065 0.000000465 23 6 -0.000008293 0.000002065 -0.000011704 24 6 0.000002726 0.000000027 0.000000164 25 6 0.000000853 0.000005881 0.000015594 26 6 0.000002620 -0.000001213 0.000000704 27 6 0.000000343 0.000002583 -0.000007208 28 6 0.000000740 -0.000002611 0.000004475 29 6 -0.000001519 0.000001225 -0.000000017 30 6 0.000000046 0.000003030 -0.000007508 31 6 -0.000005733 -0.000001007 0.000005233 32 1 0.000001353 0.000000654 -0.000002663 33 1 -0.000000060 -0.000002453 -0.000000151 34 1 0.000000741 -0.000000887 0.000000072 35 1 -0.000000459 0.000002116 -0.000001450 36 1 0.000000733 0.000002120 -0.000001906 37 1 -0.000001417 0.000001505 -0.000002475 38 1 -0.000002785 0.000000859 0.000000953 39 1 -0.000000330 0.000002339 0.000001090 40 1 -0.000001919 -0.000001577 -0.000001317 41 1 -0.000001416 0.000002958 0.000000198 42 1 0.000001397 -0.000001498 0.000003103 43 1 0.000001101 -0.000004022 -0.000002591 44 1 0.000000753 -0.000000135 0.000004334 45 1 0.000000277 -0.000001464 -0.000003017 46 1 0.000000750 0.000001387 0.000000863 47 1 0.000000427 -0.000000947 -0.000002065 48 1 -0.000000659 0.000002797 -0.000000882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015594 RMS 0.000003827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007528 RMS 0.000001665 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= -5.64D-09 DEPred=-5.23D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.97D-03 DXMaxT set to 1.67D-01 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00092 0.00292 0.00333 0.00473 0.00697 Eigenvalues --- 0.00742 0.01015 0.01276 0.01413 0.01535 Eigenvalues --- 0.01736 0.01819 0.01905 0.02025 0.02107 Eigenvalues --- 0.02120 0.02172 0.02178 0.02205 0.02210 Eigenvalues --- 0.02211 0.02221 0.02234 0.02237 0.02241 Eigenvalues --- 0.02266 0.02274 0.02304 0.02310 0.02320 Eigenvalues --- 0.02469 0.02489 0.02529 0.02964 0.03710 Eigenvalues --- 0.03907 0.04818 0.04948 0.05424 0.05592 Eigenvalues --- 0.05690 0.05862 0.05999 0.06657 0.07124 Eigenvalues --- 0.07132 0.08214 0.08531 0.09380 0.12881 Eigenvalues --- 0.14834 0.15472 0.15956 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16006 Eigenvalues --- 0.16066 0.16107 0.16181 0.16412 0.17194 Eigenvalues --- 0.17931 0.19190 0.20470 0.21985 0.22282 Eigenvalues --- 0.22739 0.22857 0.23548 0.24059 0.24206 Eigenvalues --- 0.24344 0.24730 0.24877 0.24980 0.25017 Eigenvalues --- 0.25431 0.25458 0.25930 0.26315 0.26988 Eigenvalues --- 0.27502 0.27986 0.28623 0.29372 0.31214 Eigenvalues --- 0.31862 0.32649 0.33697 0.34562 0.34647 Eigenvalues --- 0.34721 0.34784 0.34876 0.34977 0.35242 Eigenvalues --- 0.35471 0.35521 0.35535 0.35618 0.35643 Eigenvalues --- 0.35709 0.35721 0.35886 0.35993 0.36170 Eigenvalues --- 0.36699 0.40781 0.42149 0.42518 0.42901 Eigenvalues --- 0.43131 0.43498 0.44982 0.45843 0.46605 Eigenvalues --- 0.46861 0.47114 0.47588 0.48029 0.48129 Eigenvalues --- 0.48819 0.49192 0.49903 0.51554 0.52575 Eigenvalues --- 0.52863 0.53582 0.55968 0.57329 0.62258 Eigenvalues --- 0.63340 0.69358 1.31335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.26218034D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.57956 -0.57956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034764 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30145 -0.00000 -0.00002 -0.00000 -0.00002 3.30143 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55997 R4 2.53599 -0.00001 0.00001 -0.00001 0.00000 2.53599 R5 2.66170 0.00000 0.00001 -0.00000 0.00001 2.66170 R6 1.84484 0.00000 0.00000 -0.00000 0.00000 1.84484 R7 2.55762 0.00000 0.00001 -0.00000 0.00001 2.55763 R8 2.74462 -0.00000 0.00000 -0.00001 -0.00001 2.74461 R9 2.53260 0.00000 -0.00001 0.00000 -0.00000 2.53260 R10 2.44600 0.00001 -0.00000 0.00000 0.00000 2.44600 R11 2.60852 -0.00000 -0.00000 -0.00000 -0.00001 2.60852 R12 2.49382 0.00000 0.00000 0.00000 0.00000 2.49382 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 -0.00001 0.00000 -0.00001 2.55796 R15 2.18722 0.00000 -0.00000 0.00000 -0.00000 2.18722 R16 2.94719 0.00000 -0.00001 0.00001 0.00001 2.94719 R17 2.92118 0.00000 -0.00000 0.00000 -0.00000 2.92118 R18 2.90053 0.00000 0.00001 0.00000 0.00001 2.90053 R19 2.89451 0.00000 0.00000 0.00000 0.00001 2.89451 R20 2.84985 0.00000 0.00000 0.00000 0.00001 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05691 -0.00000 0.00000 -0.00000 0.00000 2.05691 R24 2.63004 0.00000 0.00001 0.00000 0.00001 2.63005 R25 2.63392 -0.00000 -0.00001 -0.00000 -0.00001 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 0.00000 2.06283 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61112 -0.00001 0.00000 -0.00001 -0.00001 2.61112 R30 2.62596 0.00000 0.00000 0.00000 0.00001 2.62596 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57975 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78641 0.00000 0.00000 0.00001 0.00001 2.78642 R34 2.61530 0.00001 -0.00000 0.00001 0.00001 2.61531 R35 2.04534 0.00000 -0.00000 0.00000 0.00000 2.04534 R36 2.61336 -0.00000 -0.00000 -0.00000 -0.00001 2.61336 R37 2.04674 0.00000 -0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64435 0.00000 0.00000 0.00000 0.00000 2.64435 R41 2.64297 0.00000 -0.00000 0.00000 0.00000 2.64297 R42 2.04216 -0.00000 0.00000 -0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00001 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04583 -0.00000 -0.00000 -0.00000 -0.00000 2.04583 R47 2.64270 0.00000 0.00000 0.00000 0.00001 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 0.00000 2.04800 R49 2.64075 0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70958 -0.00000 0.00000 -0.00000 -0.00000 2.70958 A1 1.56095 0.00000 0.00000 0.00000 0.00001 1.56096 A2 1.87885 -0.00000 0.00000 -0.00001 -0.00000 1.87885 A3 2.10135 0.00000 -0.00001 -0.00000 -0.00001 2.10134 A4 1.90702 0.00000 -0.00000 0.00001 0.00001 1.90702 A5 2.27444 -0.00000 0.00001 -0.00001 -0.00000 2.27444 A6 1.95760 -0.00000 0.00000 0.00000 0.00000 1.95760 A7 1.79604 -0.00000 0.00000 -0.00001 -0.00001 1.79603 A8 1.79402 -0.00000 0.00001 -0.00001 0.00001 1.79403 A9 1.87239 -0.00000 -0.00001 0.00000 -0.00000 1.87239 A10 1.90347 -0.00000 0.00001 -0.00002 -0.00001 1.90346 A11 1.92915 0.00000 -0.00000 0.00001 0.00000 1.92915 A12 1.92200 0.00000 0.00000 0.00001 0.00001 1.92200 A13 1.90974 -0.00000 0.00001 -0.00001 0.00000 1.90974 A14 1.92639 0.00000 -0.00001 0.00001 -0.00000 1.92638 A15 1.94305 0.00000 -0.00001 0.00000 -0.00001 1.94305 A16 1.97249 0.00000 0.00000 0.00001 0.00001 1.97250 A17 1.85481 -0.00000 0.00001 -0.00001 0.00000 1.85482 A18 1.91769 -0.00000 0.00001 -0.00001 0.00000 1.91769 A19 1.90044 0.00000 -0.00000 0.00000 -0.00000 1.90044 A20 1.87172 0.00000 -0.00001 0.00000 -0.00001 1.87171 A21 1.94788 -0.00000 0.00002 -0.00002 -0.00000 1.94787 A22 1.89195 0.00000 -0.00001 0.00001 0.00001 1.89195 A23 1.87554 -0.00000 -0.00000 -0.00000 -0.00000 1.87554 A24 1.89765 -0.00000 0.00001 -0.00001 -0.00000 1.89765 A25 1.94243 0.00000 -0.00002 0.00001 -0.00001 1.94242 A26 1.90748 -0.00000 0.00000 0.00001 0.00001 1.90748 A27 2.14076 -0.00000 -0.00001 -0.00000 -0.00001 2.14075 A28 2.11188 0.00000 0.00000 0.00000 0.00001 2.11189 A29 2.03054 -0.00000 0.00001 -0.00000 0.00000 2.03054 A30 1.92384 -0.00000 -0.00001 -0.00000 -0.00001 1.92383 A31 1.93324 -0.00000 -0.00001 0.00000 -0.00001 1.93324 A32 1.92024 -0.00000 0.00001 -0.00001 0.00000 1.92024 A33 1.89921 0.00000 -0.00000 0.00000 0.00000 1.89921 A34 1.89634 0.00000 0.00001 0.00001 0.00001 1.89635 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 -0.00000 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1.92812 A55 2.14383 0.00000 0.00002 -0.00000 0.00002 2.14384 A56 2.21122 -0.00000 -0.00001 0.00000 -0.00001 2.21120 A57 1.92338 -0.00000 -0.00000 -0.00000 -0.00001 1.92338 A58 2.11001 0.00000 0.00000 0.00000 0.00000 2.11001 A59 2.24978 -0.00000 0.00000 -0.00000 0.00000 2.24979 A60 2.06848 -0.00000 -0.00000 -0.00000 -0.00001 2.06847 A61 2.08344 0.00000 -0.00000 0.00001 0.00000 2.08344 A62 2.13127 -0.00000 0.00001 -0.00000 0.00000 2.13127 A63 2.12227 -0.00000 0.00001 -0.00000 0.00000 2.12228 A64 2.08630 0.00000 -0.00000 0.00000 -0.00000 2.08630 A65 2.07461 0.00000 -0.00001 0.00000 -0.00000 2.07461 A66 1.99954 0.00000 -0.00001 0.00001 0.00000 1.99954 A67 2.12562 -0.00000 0.00001 -0.00001 -0.00001 2.12561 A68 2.15803 0.00000 0.00000 0.00000 0.00001 2.15803 A69 2.10863 -0.00000 0.00000 -0.00000 0.00000 2.10864 A70 2.10040 0.00000 0.00001 -0.00000 0.00001 2.10041 A71 2.07413 0.00000 -0.00001 0.00000 -0.00001 2.07412 A72 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A73 2.07451 -0.00000 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-0.00000 -0.00000 -0.00000 3.14047 D116 0.00008 -0.00000 -0.00001 -0.00000 -0.00001 0.00007 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D118 -3.14089 -0.00000 -0.00001 0.00000 -0.00001 -3.14090 D119 3.13724 0.00000 0.00002 0.00000 0.00002 3.13727 D120 -0.00294 -0.00000 0.00001 0.00000 0.00001 -0.00293 D121 0.00177 0.00000 -0.00001 -0.00000 -0.00001 0.00176 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14101 0.00000 -0.00001 0.00000 -0.00001 -3.14102 D124 -0.00083 0.00000 0.00001 0.00000 0.00001 -0.00082 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002220 0.000006 NO RMS Displacement 0.000348 0.000004 NO Predicted change in Energy=-3.109486D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747308 -1.744120 2.565040 2 9 0 -3.543891 -1.092639 1.743319 3 9 0 -7.012376 -1.093953 -1.394499 4 8 0 -0.864975 0.257579 -1.278778 5 7 0 -2.114189 2.041029 0.697061 6 7 0 1.540997 -1.028337 0.241994 7 7 0 -1.823593 2.732648 -0.429444 8 7 0 -3.465617 3.759752 0.714186 9 7 0 8.629599 0.992350 -1.645713 10 6 0 -1.554027 -0.222659 -0.148076 11 6 0 -0.891303 -1.574570 0.258679 12 6 0 -1.417121 0.803387 0.999988 13 6 0 -3.033884 -0.459153 -0.479740 14 6 0 -0.807193 -2.534301 -0.932111 15 6 0 0.474407 -1.400147 0.874077 16 6 0 -3.958625 -0.880361 0.471281 17 6 0 -3.520244 -0.263914 -1.771264 18 6 0 2.646759 -0.984902 1.067113 19 6 0 -5.295240 -1.101330 0.199529 20 6 0 -4.854946 -0.472558 -2.096874 21 6 0 -3.095690 2.668071 1.360082 22 6 0 2.403120 -1.339793 2.362615 23 6 0 -5.719372 -0.887625 -1.100391 24 6 0 3.942679 -0.568953 0.499874 25 6 0 -2.661663 3.750582 -0.374782 26 6 0 5.123710 -0.629274 1.247975 27 6 0 4.000608 -0.100893 -0.816806 28 6 0 6.329790 -0.228356 0.701819 29 6 0 5.202286 0.301666 -1.373730 30 6 0 6.374166 0.240528 -0.614946 31 6 0 7.622072 0.656393 -1.185653 32 1 0 -1.536934 -2.014443 1.022542 33 1 0 -0.359614 1.029901 1.143039 34 1 0 -1.830462 0.414680 1.928871 35 1 0 -0.148854 -2.126688 -1.698717 36 1 0 -1.794747 -2.698731 -1.367186 37 1 0 -0.410493 -3.498706 -0.607762 38 1 0 -1.054811 1.211918 -1.357862 39 1 0 -2.820918 0.053038 -2.534368 40 1 0 -5.976132 -1.427472 0.975090 41 1 0 -5.224623 -0.319052 -3.103283 42 1 0 -3.498308 2.302673 2.293923 43 1 0 3.089282 -1.380671 3.194692 44 1 0 -2.687954 4.508310 -1.144843 45 1 0 5.108312 -0.999015 2.266627 46 1 0 3.087187 -0.056307 -1.396208 47 1 0 7.239407 -0.279465 1.288769 48 1 0 5.237709 0.664703 -2.394371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417470 0.000000 3 F 8.735752 4.677209 0.000000 4 O 4.623980 4.258257 6.295282 0.000000 5 N 5.099497 3.599803 6.180208 2.940267 0.000000 6 N 2.557114 5.302283 8.708766 3.123304 4.794630 7 N 5.968075 4.723679 6.519024 2.786805 1.353439 8 N 7.174051 4.960941 6.370597 4.795879 2.186471 9 N 9.346081 12.807286 15.782495 9.530029 11.046144 10 C 3.869365 2.879896 5.666241 1.408513 2.480388 11 C 2.834271 3.077765 6.358579 2.391910 3.841899 12 C 3.691061 2.944589 6.374977 2.407394 1.452387 13 C 5.021877 2.367151 4.131361 2.419987 2.912321 14 C 3.907803 4.089723 6.386916 2.813913 5.029521 15 C 1.747040 4.122725 7.828928 3.029321 4.309740 16 C 5.222616 1.354676 3.584989 3.732062 3.462289 17 C 6.261513 3.611044 3.609141 2.750446 3.658194 18 C 2.535372 6.228404 9.968466 4.402185 5.653302 19 C 6.520829 2.334649 2.342975 4.864080 4.499005 20 C 7.398349 4.104930 2.352438 4.137905 4.651446 21 C 5.973942 3.806664 6.089415 4.213092 1.340195 22 C 1.716441 5.984276 10.140409 5.147017 5.883036 23 C 7.482440 3.586283 1.341988 4.990840 4.980481 24 C 3.982001 7.607177 11.130027 5.192330 6.598223 25 C 7.103195 5.359241 6.590754 4.030678 2.090728 26 C 4.704300 8.694101 12.429126 6.560132 7.734417 27 C 4.972026 8.028528 11.072746 4.900593 6.653598 28 C 6.077273 9.966007 13.533558 7.478204 8.743622 29 C 6.288559 9.389127 12.294151 6.068164 7.800280 30 C 6.761115 10.281372 13.475461 7.269534 8.775839 31 C 8.191004 11.675475 14.740230 8.496922 10.012822 32 H 2.769501 2.323170 6.055563 3.302981 4.109260 33 H 3.307953 3.873646 7.430282 2.591731 2.073599 34 H 3.421991 2.289603 6.338217 3.353484 2.059822 35 H 4.373681 4.944001 6.947447 2.524660 5.193473 36 H 4.778674 3.913346 5.458911 3.100333 5.179623 37 H 3.806015 4.597274 7.070123 3.842720 5.940860 38 H 5.232108 4.596066 6.388345 0.976246 2.456097 39 H 6.478115 4.487078 4.492572 2.333251 3.859237 40 H 6.916130 2.572564 2.607679 5.834659 5.198308 41 H 8.356115 5.187759 2.591616 4.761077 5.448614 42 H 5.871566 3.439969 6.122924 4.886824 2.129368 43 H 2.452223 6.796207 11.098936 6.191279 6.709866 44 H 8.040966 6.359618 7.081547 4.627084 3.131979 45 H 4.434252 8.668521 12.661909 7.058972 7.991867 46 H 4.900534 7.409575 10.152727 3.966345 5.986226 47 H 6.776535 10.823464 14.525034 8.518316 9.655287 48 H 7.110689 9.865355 12.416005 6.217157 8.093308 6 7 8 9 10 6 N 0.000000 7 N 5.090806 0.000000 8 N 6.943698 2.249239 0.000000 9 N 7.608869 10.666638 12.630197 0.000000 10 C 3.221870 2.980885 4.500807 10.364623 0.000000 11 C 2.492936 4.460359 5.940502 10.043075 1.559588 12 C 3.560931 2.435271 3.608062 10.390959 1.545822 13 C 4.666306 3.413931 4.405793 11.811147 1.534896 14 C 3.026623 5.387624 7.027987 10.099482 2.552676 15 C 1.294368 4.905096 6.494144 8.864567 2.558480 16 C 5.506389 4.292261 4.672549 12.901632 2.568709 17 C 5.500338 3.695739 4.729728 12.215263 2.549990 18 C 1.380368 6.003658 7.745801 6.860272 4.438953 19 C 6.836759 5.210310 5.219436 14.201745 3.858700 20 C 6.832810 4.716224 5.267327 13.571384 3.841397 21 C 6.034270 2.196545 1.321286 12.219871 3.606603 22 C 2.310258 6.499652 7.947625 7.763673 4.817735 23 C 7.384765 5.360377 5.474506 14.481873 4.324254 24 C 2.458782 6.709254 8.582917 5.385947 5.545587 25 C 6.393812 1.319674 1.353616 11.692549 4.130968 26 C 3.742604 7.898182 9.660487 4.826422 6.834214 27 C 2.833883 6.488476 8.543596 4.828025 5.596070 28 C 4.876879 8.747855 10.576160 3.505731 7.929498 29 C 4.217168 7.494286 9.562965 3.506778 6.886575 30 C 5.069900 8.570200 10.534366 2.591273 7.955423 31 C 6.469618 9.700683 11.669493 1.157425 9.276319 32 H 3.324955 4.972455 6.095591 10.932465 2.140357 33 H 2.942881 2.741402 4.157314 9.411934 2.159285 34 H 4.036655 3.306761 3.916465 11.069066 2.190052 35 H 2.797915 5.294237 7.174482 9.316246 2.829192 36 H 4.062864 5.511812 6.988270 11.062036 2.770398 37 H 3.260847 6.392059 7.985395 10.147423 3.500209 38 H 3.783716 1.940516 4.073919 9.691175 1.941857 39 H 5.282411 3.550446 4.970761 11.523296 2.715770 40 H 7.563331 6.043418 5.768713 15.035010 4.718907 41 H 7.580737 5.294269 5.856945 13.992275 4.713365 42 H 6.379705 3.225877 2.149353 12.818885 4.015083 43 H 3.352574 7.361392 8.691580 7.730191 5.837415 44 H 7.103647 2.100450 2.149671 11.861697 4.966025 45 H 4.101919 8.321383 9.928152 5.627734 7.128835 46 H 2.453416 5.729630 7.871169 5.646261 4.808989 47 H 5.841953 9.703764 11.456131 3.487310 8.910232 48 H 4.845873 7.615728 9.746298 3.488948 7.208393 11 12 13 14 15 11 C 0.000000 12 C 2.545722 0.000000 13 C 2.525881 2.529333 0.000000 14 C 1.531711 3.904507 3.077179 0.000000 15 C 1.508079 2.906767 3.876390 2.488195 0.000000 16 C 3.152077 3.094153 1.391763 3.825774 4.481540 17 C 3.570689 3.638969 1.393807 3.635860 4.924032 18 C 3.676840 4.440451 5.910912 4.281041 2.220091 19 C 4.429686 4.394142 2.446942 4.845264 5.816626 20 C 4.740626 4.799711 2.435481 4.689538 6.171627 21 C 4.906364 2.534622 3.628815 6.128298 5.434353 22 C 3.915979 4.587398 6.198026 4.752702 2.437072 23 C 5.062530 5.077447 2.789379 5.183566 6.521050 24 C 4.943361 5.555258 7.045860 5.336146 3.586060 25 C 5.647361 3.482073 4.227461 6.576429 6.158295 26 C 6.168685 6.700485 8.340281 6.599811 4.727586 27 C 5.221032 5.785348 7.051670 5.389778 4.120830 28 C 7.358862 7.821000 9.440750 7.676173 5.973967 29 C 6.581553 7.050022 8.319409 6.659697 5.504693 30 C 7.539552 7.976778 9.435001 7.705335 6.302076 31 C 8.918567 9.300841 10.737418 9.016502 7.717575 32 H 1.092619 2.820466 2.629951 2.150219 2.108292 33 H 2.801438 1.090915 3.464451 4.148506 2.583228 34 H 2.762005 1.088470 2.830763 4.234239 3.117468 35 H 2.165056 4.180532 3.548236 1.089607 2.745102 36 H 2.173335 4.243930 2.709009 1.091600 3.443637 37 H 2.164301 4.701719 4.017145 1.092086 2.717139 38 H 3.225594 2.420252 2.735015 3.778457 3.760711 39 H 3.764789 3.876253 2.128189 3.649197 4.958670 40 H 5.137156 5.075621 3.422133 5.619646 6.451388 41 H 5.626435 5.709095 3.420809 5.397685 7.033285 42 H 5.096244 2.872884 3.941647 6.406692 5.613315 43 H 4.950033 5.467587 7.200265 5.791708 3.496170 44 H 6.496095 4.465621 5.023715 7.292522 6.999031 45 H 6.352834 6.887257 8.609841 6.897987 4.855222 46 H 4.568605 5.173937 6.202395 4.639184 3.713047 47 H 8.297398 8.728771 10.425949 8.646638 6.869725 48 H 7.043991 7.471792 8.564352 6.993759 6.134771 16 17 18 19 20 16 C 0.000000 17 C 2.366684 0.000000 18 C 6.633027 6.827015 0.000000 19 C 1.381744 2.781349 7.990094 0.000000 20 C 2.750475 1.389599 8.157751 2.421297 0.000000 21 C 3.758457 4.310697 6.812178 4.515893 4.990900 22 C 6.652821 7.302925 1.365149 8.000035 8.562632 23 C 2.360176 2.382278 8.642897 1.383961 1.382928 24 C 7.907490 7.806813 1.474512 9.258120 9.173364 25 C 4.882987 4.336300 7.258320 5.550370 5.060731 26 C 9.118943 9.163364 2.508878 10.482204 10.525501 27 C 8.100378 7.582927 2.482646 9.404605 8.955308 28 C 10.311632 10.155815 3.777635 11.668578 11.532157 29 C 9.419318 8.749883 3.760810 10.707082 10.112877 30 C 10.450017 9.974512 4.269024 11.774506 11.348902 31 C 11.799135 11.195584 5.702854 13.109739 12.561084 32 H 2.730315 3.847496 4.308739 3.954237 4.808053 33 H 4.129558 4.489622 3.619872 5.458275 5.741292 34 H 2.886309 4.123936 4.769377 4.158558 5.112858 35 H 4.558134 3.852462 4.094990 5.580322 5.004197 36 H 3.371765 3.011470 5.346961 4.154484 3.853974 37 H 4.539747 4.635533 4.297814 5.500898 5.579265 38 H 4.019395 2.902988 4.940460 5.075216 4.221922 39 H 3.346571 1.082517 6.628988 3.863810 2.145909 40 H 2.150230 3.863640 8.634731 1.082348 3.406740 41 H 3.833448 2.163844 8.932761 3.394924 1.083090 42 H 3.696705 4.807660 7.076373 4.382088 5.368563 43 H 7.572336 8.342284 2.208857 8.907819 9.588332 44 H 5.767516 4.884591 7.970401 6.330351 5.514641 45 H 9.243739 9.554942 2.738299 10.607416 10.889620 46 H 7.335533 6.621322 2.669123 8.596716 7.983838 47 H 11.243900 11.186336 4.651794 12.608698 12.560782 48 H 9.755601 8.829062 4.627753 10.990460 10.160884 21 22 23 24 25 21 C 0.000000 22 C 6.877860 0.000000 23 C 5.057728 8.841478 0.000000 24 C 7.794673 2.536581 9.798858 0.000000 25 C 2.090446 7.684874 5.602594 7.939820 0.000000 26 C 8.856839 3.024710 11.097477 1.399332 9.079015 27 C 7.922339 3.767699 9.755889 1.398600 7.708119 28 C 9.882423 4.405936 12.201020 2.419729 9.891271 29 C 9.051520 4.948736 10.989619 2.419706 8.644919 30 C 9.973559 5.208886 12.155741 2.794676 9.696616 31 C 11.198126 6.619095 13.430762 4.228522 10.769713 32 H 4.946674 4.216038 4.823831 5.691115 6.037635 33 H 3.196376 3.838686 6.118569 4.634622 3.873669 34 H 2.646147 4.603208 5.098632 6.028161 4.138351 35 H 6.405452 4.860678 5.737939 4.899079 6.527581 36 H 6.158978 5.777561 4.330584 6.398431 6.582556 37 H 7.007984 4.626064 5.936718 5.362874 7.594355 38 H 3.697673 5.684230 5.121767 5.621174 3.161207 39 H 4.699004 7.294587 3.367814 7.439068 4.284974 40 H 5.021816 8.493808 2.159857 9.967231 6.294450 41 H 5.777273 9.439301 2.140006 9.853152 5.529502 42 H 1.080590 6.935354 5.160668 8.175154 3.149349 43 H 7.616560 1.079278 9.812401 2.940956 8.493778 44 H 3.134865 8.510089 6.189312 8.511697 1.080665 45 H 9.031888 2.728261 11.339663 2.159878 9.481995 46 H 7.297077 4.030388 8.850653 2.142381 6.970293 47 H 10.747431 5.066271 13.191204 3.402142 10.818496 48 H 9.357080 5.889127 11.141890 3.402302 8.717882 26 27 28 29 30 26 C 0.000000 27 C 2.409121 0.000000 28 C 1.383347 2.783444 0.000000 29 C 2.783192 1.384286 2.420763 0.000000 30 C 2.406381 2.406469 1.398461 1.397424 0.000000 31 C 3.717162 3.718135 2.452616 2.452869 1.433847 32 H 6.806886 6.140786 8.073309 7.518216 8.387596 33 H 5.729809 4.912354 6.820998 6.148104 7.004100 34 H 7.064982 6.465750 8.277008 7.770424 8.591697 35 H 6.222955 4.701025 7.165128 5.885339 7.023393 36 H 7.680284 6.374780 8.740231 7.613205 8.714141 37 H 6.504215 5.571951 7.605367 6.821497 7.746840 38 H 6.953740 5.251045 7.800578 6.322980 7.528959 39 H 8.825462 7.036116 9.710178 8.110530 9.395153 40 H 11.131850 10.222820 12.367226 11.552658 12.563451 41 H 11.230213 9.506863 12.165175 10.587591 11.875894 42 H 9.166761 8.466847 10.272897 9.651738 10.496652 43 H 2.914310 4.308186 4.247722 5.307120 5.285082 44 H 9.651033 8.129528 10.352096 8.944503 10.030792 45 H 1.083789 3.397233 2.129447 3.866885 3.382649 46 H 3.386358 1.082605 3.865980 2.145296 3.391565 47 H 2.144808 3.867189 1.083754 3.402421 2.154800 48 H 3.867047 2.145989 3.402439 1.083863 2.153558 31 32 33 34 35 31 C 0.000000 32 H 9.792695 0.000000 33 H 8.322837 3.266287 0.000000 34 H 9.955354 2.609258 1.777476 0.000000 35 H 8.270190 3.056897 4.252535 4.737695 0.000000 36 H 9.998314 2.499103 4.718425 4.534158 1.773728 37 H 9.062058 2.475843 4.855530 4.874978 1.772307 38 H 8.696353 4.038338 2.602102 3.469846 3.476095 39 H 10.546995 4.309838 4.531622 4.586097 3.548161 40 H 13.925604 4.478087 6.132876 4.635710 6.449444 41 H 13.025604 5.787558 6.596911 6.114022 5.568105 42 H 11.767775 4.909265 3.577133 2.545484 6.839536 43 H 6.624442 5.149930 4.681348 5.387900 5.915025 44 H 11.006160 6.969126 4.770210 5.190454 7.125799 45 H 4.580131 6.836530 5.939458 7.089372 6.680823 46 H 4.595373 5.573791 4.416793 5.954934 3.853562 47 H 2.673018 8.950150 7.712379 9.118886 8.180690 48 H 2.673248 8.046671 6.631490 8.289268 6.106624 36 37 38 39 40 36 H 0.000000 37 H 1.769984 0.000000 38 H 3.980047 4.813292 0.000000 39 H 3.160312 4.704981 2.417913 0.000000 40 H 4.958461 6.145874 6.052144 4.946067 0.000000 41 H 4.521168 6.285990 4.772598 2.497982 4.292608 42 H 6.428054 7.184036 4.527246 5.369554 4.668288 43 H 6.811883 5.585083 6.679878 8.355125 9.333304 44 H 7.265583 8.341918 3.684933 4.668823 7.109130 45 H 7.984101 6.705802 7.483932 9.328937 11.167657 46 H 5.551263 4.970465 4.331976 6.017729 9.468204 47 H 9.722287 8.513595 8.833059 10.767407 13.269016 48 H 7.862775 7.240728 6.400750 8.083019 11.894566 41 42 43 44 45 41 H 0.000000 42 H 6.243671 0.000000 43 H 10.483918 7.600970 0.000000 44 H 5.794273 4.164927 9.321380 0.000000 45 H 11.664812 9.218232 2.254651 10.136594 0.000000 46 H 8.489365 7.908893 4.778107 7.365539 4.288357 47 H 13.215283 11.089467 4.697737 11.287061 2.452656 48 H 10.532365 10.048932 6.327474 8.896672 4.950717 46 47 48 46 H 0.000000 47 H 4.949730 0.000000 48 H 2.478090 4.296948 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747032 0.0627396 0.0596138 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4807094703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000004 -0.000010 -0.000009 Rot= 1.000000 -0.000010 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 338. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1453 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2297 2160. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503096 A.U. after 5 cycles NFock= 5 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002523 -0.000003041 -0.000000421 2 9 0.000000647 -0.000001562 -0.000001206 3 9 0.000005409 0.000001576 0.000002316 4 8 0.000003022 0.000001636 0.000002677 5 7 0.000004078 -0.000007384 -0.000004002 6 7 0.000004130 0.000000491 -0.000006037 7 7 0.000006915 0.000003806 0.000009318 8 7 -0.000002859 0.000002190 0.000006202 9 7 0.000004168 0.000003813 -0.000002688 10 6 -0.000002723 0.000003760 -0.000003613 11 6 -0.000001141 -0.000004327 -0.000002105 12 6 -0.000003343 -0.000000918 0.000006222 13 6 0.000002039 0.000001217 0.000000348 14 6 0.000000790 0.000000263 -0.000003415 15 6 -0.000003040 -0.000000850 0.000002991 16 6 -0.000007233 -0.000001936 0.000000188 17 6 0.000000229 0.000000712 0.000001222 18 6 -0.000003989 -0.000002605 -0.000003023 19 6 0.000010411 -0.000000375 0.000007262 20 6 0.000000490 0.000002334 0.000001606 21 6 -0.000000113 0.000002108 0.000005964 22 6 0.000000604 -0.000001730 -0.000001344 23 6 -0.000009438 0.000001162 -0.000007877 24 6 0.000000827 0.000000496 -0.000000113 25 6 -0.000007177 -0.000003722 0.000002958 26 6 0.000001245 -0.000002424 0.000001601 27 6 0.000001076 0.000002017 -0.000004539 28 6 0.000003287 -0.000001250 0.000002192 29 6 -0.000002108 0.000002113 -0.000002738 30 6 0.000000259 0.000002212 -0.000003561 31 6 -0.000007862 -0.000001775 0.000003522 32 1 -0.000000431 0.000000762 -0.000002868 33 1 0.000000273 -0.000002510 0.000000155 34 1 0.000001754 -0.000000388 0.000000355 35 1 0.000000234 0.000001736 -0.000002845 36 1 0.000001424 0.000001463 -0.000001731 37 1 -0.000000449 0.000001559 -0.000002984 38 1 -0.000003452 -0.000000704 0.000000733 39 1 -0.000001064 0.000002802 0.000000253 40 1 -0.000001675 -0.000001390 -0.000001211 41 1 -0.000000983 0.000003053 0.000000097 42 1 0.000002164 -0.000003019 0.000002423 43 1 0.000000274 -0.000003664 -0.000001837 44 1 0.000000669 0.000000537 0.000005117 45 1 0.000000537 -0.000001412 -0.000003635 46 1 0.000000355 0.000001586 0.000000237 47 1 -0.000000091 -0.000001094 -0.000001969 48 1 -0.000000661 0.000002674 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010411 RMS 0.000003208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005934 RMS 0.000001453 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.52D-09 DEPred=-3.11D-09 R= 8.11D-01 Trust test= 8.11D-01 RLast= 1.33D-03 DXMaxT set to 1.67D-01 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00086 0.00285 0.00327 0.00499 0.00643 Eigenvalues --- 0.00725 0.01012 0.01306 0.01321 0.01538 Eigenvalues --- 0.01727 0.01820 0.01900 0.02026 0.02106 Eigenvalues --- 0.02120 0.02172 0.02178 0.02208 0.02211 Eigenvalues --- 0.02215 0.02223 0.02230 0.02237 0.02241 Eigenvalues --- 0.02267 0.02275 0.02305 0.02312 0.02321 Eigenvalues --- 0.02475 0.02500 0.02533 0.02957 0.03859 Eigenvalues --- 0.04691 0.04894 0.05126 0.05509 0.05595 Eigenvalues --- 0.05688 0.05923 0.06144 0.06677 0.07098 Eigenvalues --- 0.07355 0.08193 0.08541 0.09376 0.12793 Eigenvalues --- 0.14816 0.15573 0.15959 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16072 0.16110 0.16245 0.16373 0.17183 Eigenvalues --- 0.17897 0.19232 0.21185 0.22030 0.22255 Eigenvalues --- 0.22720 0.22856 0.23512 0.24049 0.24214 Eigenvalues --- 0.24393 0.24687 0.24828 0.24983 0.25017 Eigenvalues --- 0.25411 0.25547 0.25852 0.26385 0.27001 Eigenvalues --- 0.27707 0.27984 0.28551 0.29410 0.31444 Eigenvalues --- 0.31767 0.32805 0.33916 0.34554 0.34610 Eigenvalues --- 0.34719 0.34770 0.34892 0.35091 0.35223 Eigenvalues --- 0.35484 0.35522 0.35538 0.35620 0.35701 Eigenvalues --- 0.35717 0.35745 0.35823 0.35990 0.36170 Eigenvalues --- 0.36862 0.40753 0.42146 0.42675 0.42941 Eigenvalues --- 0.43186 0.43827 0.45025 0.45771 0.46549 Eigenvalues --- 0.46865 0.47106 0.47614 0.48015 0.48106 Eigenvalues --- 0.48751 0.49369 0.49825 0.50542 0.52566 Eigenvalues --- 0.52894 0.53982 0.55992 0.57379 0.62423 Eigenvalues --- 0.63604 0.69402 1.31592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.66366970D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.02581 -0.02581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30143 0.00000 -0.00000 -0.00001 -0.00001 3.30142 R2 3.24360 -0.00000 0.00000 0.00000 0.00000 3.24361 R3 2.55997 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53599 -0.00001 0.00000 -0.00001 -0.00001 2.53598 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66171 R6 1.84484 -0.00000 0.00000 -0.00000 -0.00000 1.84484 R7 2.55763 -0.00000 0.00000 0.00000 0.00000 2.55763 R8 2.74461 -0.00000 -0.00000 -0.00001 -0.00001 2.74461 R9 2.53260 0.00000 -0.00000 0.00000 0.00000 2.53260 R10 2.44600 0.00000 0.00000 0.00001 0.00001 2.44601 R11 2.60852 -0.00000 -0.00000 -0.00001 -0.00001 2.60851 R12 2.49382 0.00000 0.00000 0.00000 0.00000 2.49383 R13 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D116 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14090 0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D120 -0.00293 0.00000 0.00000 -0.00000 -0.00000 -0.00293 D121 0.00176 -0.00000 -0.00000 0.00000 0.00000 0.00176 D122 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D124 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000771 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-1.640894D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747297 -1.744055 2.565018 2 9 0 -3.543860 -1.092469 1.743351 3 9 0 -7.012375 -1.093960 -1.394430 4 8 0 -0.864984 0.257641 -1.278821 5 7 0 -2.114229 2.041038 0.697087 6 7 0 1.541023 -1.028321 0.241970 7 7 0 -1.823752 2.732681 -0.429435 8 7 0 -3.465836 3.759623 0.714260 9 7 0 8.629690 0.992202 -1.645662 10 6 0 -1.554017 -0.222611 -0.148110 11 6 0 -0.891279 -1.574525 0.258624 12 6 0 -1.417084 0.803430 0.999959 13 6 0 -3.033878 -0.459111 -0.479750 14 6 0 -0.807125 -2.534232 -0.932184 15 6 0 0.474417 -1.400098 0.874054 16 6 0 -3.958611 -0.880265 0.471308 17 6 0 -3.520248 -0.263943 -1.771278 18 6 0 2.646771 -0.984884 1.067101 19 6 0 -5.295224 -1.101246 0.199580 20 6 0 -4.854956 -0.472603 -2.096865 21 6 0 -3.095747 2.667998 1.360160 22 6 0 2.403118 -1.339754 2.362607 23 6 0 -5.719370 -0.887613 -1.100352 24 6 0 3.942710 -0.568964 0.499875 25 6 0 -2.661954 3.750509 -0.374758 26 6 0 5.123726 -0.629299 1.248000 27 6 0 4.000670 -0.100928 -0.816815 28 6 0 6.329823 -0.228417 0.701860 29 6 0 5.202365 0.301596 -1.373723 30 6 0 6.374229 0.240446 -0.614915 31 6 0 7.622152 0.656274 -1.185603 32 1 0 -1.536922 -2.014417 1.022467 33 1 0 -0.359575 1.029983 1.142933 34 1 0 -1.830343 0.414704 1.928869 35 1 0 -0.148741 -2.126612 -1.698748 36 1 0 -1.794659 -2.698639 -1.367311 37 1 0 -0.410458 -3.498649 -0.607832 38 1 0 -1.054923 1.211956 -1.357950 39 1 0 -2.820929 0.052965 -2.534406 40 1 0 -5.976118 -1.427344 0.975158 41 1 0 -5.224641 -0.319154 -3.103280 42 1 0 -3.498268 2.302580 2.294034 43 1 0 3.089274 -1.380637 3.194689 44 1 0 -2.688362 4.508219 -1.144834 45 1 0 5.108300 -0.999024 2.266657 46 1 0 3.087259 -0.056334 -1.396231 47 1 0 7.239430 -0.279535 1.288824 48 1 0 5.237814 0.664616 -2.394370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417435 0.000000 3 F 8.735694 4.677207 0.000000 4 O 4.623995 4.258250 6.295284 0.000000 5 N 5.099454 3.599637 6.180169 2.940294 0.000000 6 N 2.557113 5.302292 8.708773 3.123360 4.794681 7 N 5.968099 4.723510 6.518911 2.786847 1.353440 8 N 7.173999 4.960636 6.370383 4.795903 2.186475 9 N 9.346071 12.807287 15.782566 9.530110 11.046281 10 C 3.869354 2.879888 5.666236 1.408515 2.480384 11 C 2.834277 3.077820 6.358564 2.391916 3.841894 12 C 3.691021 2.944527 6.374987 2.407392 1.452383 13 C 5.021850 2.367151 4.131357 2.419989 2.912292 14 C 3.907816 4.089852 6.386954 2.813904 5.029527 15 C 1.747034 4.122725 7.828907 3.029350 4.309735 16 C 5.222578 1.354674 3.584985 3.732065 3.462186 17 C 6.261480 3.611043 3.609140 2.750452 3.658231 18 C 2.535370 6.228387 9.968457 4.402232 5.653338 19 C 6.520779 2.334648 2.342974 4.864079 4.498910 20 C 7.398309 4.104932 2.352437 4.137913 4.651467 21 C 5.973850 3.806409 6.089340 4.213116 1.340195 22 C 1.716442 5.984244 10.140377 5.147053 5.883038 23 C 7.482393 3.586287 1.341984 4.990843 4.980444 24 C 3.982000 7.607170 11.130045 5.192394 6.598296 25 C 7.103204 5.358972 6.590506 4.030702 2.090728 26 C 4.704291 8.694076 12.429131 6.560194 7.734481 27 C 4.972031 8.028545 11.072800 4.900675 6.653713 28 C 6.077262 9.965988 13.533582 7.478275 8.743709 29 C 6.288561 9.389144 12.294221 6.068251 7.800414 30 C 6.761108 10.281370 13.475512 7.269613 8.775955 31 C 8.190993 11.675474 14.740295 8.497004 10.012951 32 H 2.769515 2.323244 6.055511 3.302979 4.109242 33 H 3.307987 3.873626 7.430282 2.591688 2.073601 34 H 3.421864 2.289569 6.338283 3.353484 2.059816 35 H 4.373663 4.944121 6.947549 2.524679 5.193502 36 H 4.778700 3.913528 5.458964 3.100276 5.179614 37 H 3.806044 4.597388 7.070118 3.842725 5.940857 38 H 5.232177 4.596004 6.388256 0.976246 2.456152 39 H 6.478089 4.487077 4.492572 2.333260 3.859327 40 H 6.916088 2.572575 2.607666 5.834662 5.198191 41 H 8.356075 5.187762 2.591618 4.761087 5.448666 42 H 5.871415 3.439722 6.122923 4.886845 2.129368 43 H 2.452226 6.796167 11.098896 6.191316 6.709867 44 H 8.041000 6.359339 7.081228 4.627102 3.131977 45 H 4.434235 8.668475 12.661885 7.059019 7.991899 46 H 4.900542 7.409608 10.152796 3.966433 5.986353 47 H 6.776524 10.823437 14.525049 8.518385 9.655368 48 H 7.110694 9.865389 12.416102 6.217252 8.093465 6 7 8 9 10 6 N 0.000000 7 N 5.090937 0.000000 8 N 6.943782 2.249242 0.000000 9 N 7.608868 10.666908 12.630503 0.000000 10 C 3.221894 2.980881 4.500769 10.364667 0.000000 11 C 2.492932 4.460376 5.940461 10.043070 1.559591 12 C 3.560935 2.435274 3.608059 10.390987 1.545824 13 C 4.666326 3.413865 4.405674 11.811201 1.534896 14 C 3.026583 5.387640 7.027954 10.099419 2.552687 15 C 1.294371 4.905153 6.494139 8.864567 2.558484 16 C 5.506405 4.292126 4.672303 12.901668 2.568708 17 C 5.500355 3.695727 4.729688 12.215346 2.549989 18 C 1.380365 6.003789 7.745890 6.860267 4.438966 19 C 6.836767 5.210161 5.219157 14.201784 3.858694 20 C 6.832826 4.716181 5.267240 13.571474 3.841398 21 C 6.034299 2.196545 1.321286 12.220030 3.606582 22 C 2.310259 6.499743 7.947661 7.763661 4.817741 23 C 7.384777 5.360270 5.474307 14.481940 4.324252 24 C 2.458785 6.709438 8.583075 5.385940 5.545616 25 C 6.393949 1.319676 1.353614 11.692933 4.130929 26 C 3.742603 7.898364 9.660647 4.826420 6.834235 27 C 2.833892 6.488705 8.543814 4.828017 5.596116 28 C 4.876879 8.748069 10.576367 3.505732 7.929528 29 C 4.217176 7.494543 9.563228 3.506771 6.886626 30 C 5.069901 8.570445 10.534618 2.591270 7.955464 31 C 6.469618 9.700946 11.669778 1.157426 9.276362 32 H 3.324951 4.972447 6.095510 10.932459 2.140353 33 H 2.942894 2.741412 4.157349 9.411938 2.159277 34 H 4.036590 3.306760 3.916452 11.069014 2.190061 35 H 2.797844 5.294293 7.174502 9.316151 2.829221 36 H 4.062821 5.511778 6.988198 11.061954 2.770392 37 H 3.260821 6.392081 7.985347 10.147369 3.500213 38 H 3.783850 1.940578 4.073962 9.691378 1.941852 39 H 5.282430 3.550513 4.970820 11.523398 2.715771 40 H 7.563345 6.043247 5.768380 15.035044 4.718908 41 H 7.580754 5.294260 5.856913 13.992384 4.713367 42 H 6.379680 3.225876 2.149351 12.818957 4.015068 43 H 3.352574 7.361486 8.691620 7.730173 5.837420 44 H 7.103816 2.100448 2.149672 11.862189 4.965979 45 H 4.101912 8.321531 9.928266 5.627735 7.128842 46 H 2.453427 5.729863 7.871388 5.646254 4.809043 47 H 5.841954 9.703974 11.456336 3.487312 8.910259 48 H 4.845884 7.616008 9.746598 3.488940 7.208455 11 12 13 14 15 11 C 0.000000 12 C 2.545725 0.000000 13 C 2.525881 2.529342 0.000000 14 C 1.531713 3.904512 3.077215 0.000000 15 C 1.508080 2.906744 3.876387 2.488193 0.000000 16 C 3.152104 3.094133 1.391767 3.825868 4.481537 17 C 3.570659 3.639002 1.393805 3.635839 4.924020 18 C 3.676835 4.440438 5.910919 4.281007 2.220089 19 C 4.429696 4.394128 2.446939 4.845345 5.816612 20 C 4.740600 4.799744 2.435481 4.689534 6.171614 21 C 4.906329 2.534614 3.628761 6.128281 5.434314 22 C 3.915982 4.587373 6.198020 4.752692 2.437072 23 C 5.062521 5.077459 2.789378 5.183607 6.521036 24 C 4.943360 5.555263 7.045886 5.336104 3.586063 25 C 5.647340 3.482072 4.227322 6.576403 6.158336 26 C 6.168680 6.700480 8.340299 6.599770 4.727583 27 C 5.221036 5.785377 7.051721 5.389728 4.120842 28 C 7.358858 7.821006 9.440779 7.676126 5.973966 29 C 6.581557 7.050058 8.319469 6.659643 5.504703 30 C 7.539549 7.976799 9.435047 7.705280 6.302078 31 C 8.918563 9.300867 10.737471 9.016444 7.717575 32 H 1.092618 2.820483 2.629926 2.150226 2.108293 33 H 2.801459 1.090914 3.464448 4.148499 2.583241 34 H 2.761990 1.088469 2.830811 4.234243 3.117380 35 H 2.165056 4.180533 3.548313 1.089607 2.745079 36 H 2.173336 4.243938 2.709043 1.091599 3.443636 37 H 2.164298 4.701719 4.017154 1.092085 2.717150 38 H 3.225611 2.420287 2.734952 3.778439 3.760791 39 H 3.764743 3.876301 2.128187 3.649124 4.958659 40 H 5.137185 5.075604 3.422136 5.619755 6.451385 41 H 5.626400 5.709138 3.420810 5.397655 7.033270 42 H 5.096197 2.872874 3.941633 6.406675 5.613233 43 H 4.950037 5.467563 7.200257 5.791699 3.496169 44 H 6.496074 4.465618 5.023553 7.292489 6.999092 45 H 6.352822 6.887235 8.609839 6.897949 4.855211 46 H 4.568612 5.173976 6.202458 4.639132 3.713063 47 H 8.297393 8.728773 10.425975 8.646593 6.869723 48 H 7.043999 7.471841 8.564427 6.993705 6.134786 16 17 18 19 20 16 C 0.000000 17 C 2.366687 0.000000 18 C 6.633023 6.827025 0.000000 19 C 1.381739 2.781348 7.990082 0.000000 20 C 2.750480 1.389601 8.157758 2.421299 0.000000 21 C 3.758292 4.310729 6.812191 4.515732 4.990913 22 C 6.652800 7.302920 1.365150 8.000002 8.562621 23 C 2.360178 2.382277 8.642895 1.383966 1.382926 24 C 7.907503 7.806851 1.474514 9.258127 9.173400 25 C 4.882747 4.336215 7.258475 5.550090 5.060591 26 C 9.118941 9.163395 2.508878 10.482196 10.525529 27 C 8.100419 7.582992 2.482651 9.404644 8.955377 28 C 10.311641 10.155864 3.777633 11.668583 11.532205 29 C 9.419365 8.749964 3.760813 10.707130 10.112963 30 C 10.450046 9.974580 4.269022 11.774534 11.348973 31 C 11.799169 11.195664 5.702849 13.109775 12.561169 32 H 2.730322 3.847434 4.308737 3.954220 4.807990 33 H 4.129551 4.489624 3.619884 5.458267 5.741298 34 H 2.886339 4.124006 4.769281 4.158598 5.112937 35 H 4.558249 3.852512 4.094918 5.580440 5.004268 36 H 3.371898 3.011410 5.346926 4.154608 3.853946 37 H 4.539810 4.635485 4.297798 5.500945 5.579224 38 H 4.019326 2.902920 4.940599 5.075131 4.221846 39 H 3.346574 1.082517 6.629006 3.863809 2.145910 40 H 2.150231 3.863640 8.634723 1.082349 3.406738 41 H 3.833453 2.163847 8.932772 3.394928 1.083090 42 H 3.696585 4.807732 7.076319 4.381987 5.368634 43 H 7.572309 8.342278 2.208859 8.907779 9.588318 44 H 5.767253 4.884465 7.970601 6.330029 5.514443 45 H 9.243715 9.554952 2.738295 10.607383 10.889624 46 H 7.335588 6.621398 2.669126 8.596771 7.983918 47 H 11.243902 11.186381 4.651794 12.608695 12.560825 48 H 9.755666 8.829163 4.627757 10.990529 10.160993 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 5.057656 8.841455 0.000000 24 C 7.794735 2.536578 9.798880 0.000000 25 C 2.090442 7.684978 5.602361 7.940051 0.000000 26 C 8.856890 3.024698 11.097487 1.399333 9.079255 27 C 7.922456 3.767702 9.755943 1.398602 7.708407 28 C 9.882507 4.405923 12.201047 2.419727 9.891562 29 C 9.051665 4.948735 10.989688 2.419706 8.645255 30 C 9.973684 5.208875 12.155792 2.794670 9.696948 31 C 11.198272 6.619081 13.430825 4.228514 10.770078 32 H 4.946613 4.216048 4.823787 5.691116 6.037574 33 H 3.196391 3.838715 6.118570 4.634632 3.873706 34 H 2.646132 4.603091 5.098699 6.028082 4.138341 35 H 6.405470 4.860631 5.738040 4.898998 6.527613 36 H 6.158954 5.777559 4.330639 6.398382 6.582467 37 H 7.007946 4.626072 5.936719 5.362848 7.594330 38 H 3.697721 5.684348 5.121680 5.621345 3.161244 39 H 4.699103 7.294591 3.367812 7.439117 4.284995 40 H 5.021612 8.493779 2.159855 9.967240 6.294134 41 H 5.777332 9.439293 2.140005 9.853195 5.529408 42 H 1.080589 6.935248 5.160666 8.175141 3.149344 43 H 7.616523 1.079278 9.812372 2.940950 8.493893 44 H 3.134864 8.510235 6.189021 8.511990 1.080666 45 H 9.031898 2.728243 11.339647 2.159878 9.482193 46 H 7.297208 4.030393 8.850722 2.142382 6.970574 47 H 10.747508 5.066259 13.191224 3.402142 10.818787 48 H 9.357258 5.889128 11.141982 3.402303 8.718251 26 27 28 29 30 26 C 0.000000 27 C 2.409127 0.000000 28 C 1.383346 2.783448 0.000000 29 C 2.783197 1.384285 2.420769 0.000000 30 C 2.406380 2.406467 1.398464 1.397424 0.000000 31 C 3.717157 3.718130 2.452612 2.452866 1.433845 32 H 6.806882 6.140791 8.073305 7.518220 8.387593 33 H 5.729821 4.912363 6.821009 6.148113 7.004107 34 H 7.064885 6.465707 8.276923 7.770385 8.591635 35 H 6.222876 4.700937 7.165044 5.885251 7.023303 36 H 7.680239 6.374714 8.740176 7.613133 8.714071 37 H 6.504189 5.571914 7.605333 6.821454 7.746796 38 H 6.953913 5.251239 7.800767 6.323184 7.529158 39 H 8.825510 7.036193 9.710244 8.110625 9.395239 40 H 11.131840 10.222859 12.367227 11.552704 12.563476 41 H 11.230251 9.506940 12.165236 10.587689 11.875980 42 H 9.166727 8.466894 10.272893 9.651808 10.496693 43 H 2.914293 4.308185 4.247701 5.307113 5.285066 44 H 9.651346 8.129882 10.352471 8.944923 10.031214 45 H 1.083788 3.397237 2.129447 3.866889 3.382650 46 H 3.386362 1.082604 3.865982 2.145296 3.391563 47 H 2.144808 3.867193 1.083754 3.402426 2.154803 48 H 3.867053 2.145988 3.402445 1.083864 2.153560 31 32 33 34 35 31 C 0.000000 32 H 9.792691 0.000000 33 H 8.322842 3.266348 0.000000 34 H 9.955297 2.609269 1.777476 0.000000 35 H 8.270100 3.056901 4.252493 4.737686 0.000000 36 H 9.998239 2.499125 4.718412 4.534200 1.773728 37 H 9.062010 2.475831 4.855541 4.874961 1.772309 38 H 8.696557 4.038340 2.602122 3.469879 3.476110 39 H 10.547093 4.309766 4.531628 4.586168 3.548164 40 H 13.925635 4.478098 6.132875 4.635747 6.449579 41 H 13.025707 5.787485 6.596921 6.114109 5.568157 42 H 11.767835 4.909198 3.577140 2.545466 6.839545 43 H 6.624420 5.149943 4.681383 5.387780 5.914976 44 H 11.006627 6.969059 4.770246 5.190444 7.125831 45 H 4.580127 6.836520 5.939468 7.089252 6.680747 46 H 4.595370 5.573799 4.416798 5.954911 3.853474 47 H 2.673014 8.950145 7.712392 9.118794 8.180608 48 H 2.673248 8.046679 6.631499 8.289252 6.106539 36 37 38 39 40 36 H 0.000000 37 H 1.769982 0.000000 38 H 3.979956 4.813295 0.000000 39 H 3.160169 4.704893 2.417868 0.000000 40 H 4.958624 6.145953 6.052063 4.946067 0.000000 41 H 4.521097 6.285922 4.772528 2.497984 4.292605 42 H 6.428057 7.183986 4.527293 5.369673 4.668137 43 H 6.811884 5.585092 6.680002 8.355132 9.333265 44 H 7.265466 8.341892 3.684955 4.668808 7.108770 45 H 7.984063 6.705781 7.484085 9.328963 11.167621 46 H 5.551192 4.970425 4.332170 6.017813 9.468261 47 H 9.722236 8.513564 8.833246 10.767472 13.269007 48 H 7.862697 7.240681 6.400960 8.083134 11.894633 41 42 43 44 45 41 H 0.000000 42 H 6.243784 0.000000 43 H 10.483908 7.600853 0.000000 44 H 5.794114 4.164925 9.321543 0.000000 45 H 11.664824 9.218154 2.254626 10.136860 0.000000 46 H 8.489451 7.908963 4.778109 7.365877 4.288358 47 H 13.215340 11.089451 4.697717 11.287441 2.452659 48 H 10.532489 10.049039 6.327469 8.897128 4.950722 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478092 4.296953 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747124 0.0627385 0.0596135 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4825300912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000006 0.000007 0.000012 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3162 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2408 718. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503096 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002739 -0.000002745 0.000001028 2 9 0.000000727 -0.000002257 -0.000000561 3 9 0.000003382 0.000001519 0.000001448 4 8 0.000001429 0.000001986 0.000003420 5 7 0.000005717 -0.000002220 -0.000001275 6 7 0.000000962 0.000002270 -0.000004412 7 7 0.000000046 -0.000000719 0.000004841 8 7 -0.000002744 0.000000777 0.000006303 9 7 0.000003039 0.000003404 -0.000001588 10 6 -0.000002226 0.000002658 -0.000003630 11 6 -0.000000736 -0.000002119 -0.000002008 12 6 -0.000001293 -0.000001046 0.000005156 13 6 0.000001683 0.000000502 0.000002848 14 6 0.000000233 0.000001778 -0.000001898 15 6 -0.000001118 -0.000002702 -0.000001543 16 6 -0.000003554 -0.000000795 -0.000002054 17 6 -0.000000227 0.000000782 0.000000436 18 6 0.000000160 -0.000003115 -0.000001935 19 6 0.000005512 -0.000000521 0.000003580 20 6 0.000001085 0.000002539 0.000000704 21 6 -0.000002966 0.000000091 0.000004227 22 6 -0.000000587 -0.000001709 -0.000002551 23 6 -0.000006685 0.000000379 -0.000003161 24 6 -0.000000487 0.000000082 -0.000001143 25 6 -0.000000010 -0.000000685 0.000004439 26 6 -0.000000383 -0.000002285 0.000000594 27 6 0.000000671 0.000000903 -0.000000860 28 6 0.000003451 -0.000000188 -0.000000462 29 6 -0.000001549 0.000002353 -0.000002928 30 6 0.000000103 0.000001184 -0.000000599 31 6 -0.000005047 -0.000000654 0.000000820 32 1 -0.000000816 0.000000154 -0.000002528 33 1 0.000000598 -0.000002224 0.000000526 34 1 0.000001732 -0.000000758 0.000000423 35 1 0.000000103 0.000001553 -0.000002787 36 1 0.000000508 0.000001399 -0.000002033 37 1 0.000000046 0.000001098 -0.000003184 38 1 -0.000002331 -0.000000687 0.000001677 39 1 -0.000001216 0.000002787 0.000000106 40 1 -0.000000858 -0.000001244 -0.000000900 41 1 -0.000000690 0.000003097 0.000000485 42 1 0.000001722 -0.000003569 0.000002711 43 1 -0.000000114 -0.000003378 -0.000001719 44 1 0.000000105 0.000000694 0.000005427 45 1 0.000000669 -0.000001485 -0.000003318 46 1 -0.000000234 0.000001579 -0.000000287 47 1 -0.000000129 -0.000001030 -0.000002050 48 1 -0.000000423 0.000002566 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006685 RMS 0.000002268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003781 RMS 0.000000939 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.14D-09 DEPred=-1.64D-09 R= 1.31D+00 Trust test= 1.31D+00 RLast= 4.41D-04 DXMaxT set to 1.67D-01 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00116 0.00271 0.00335 0.00485 0.00524 Eigenvalues --- 0.00725 0.01011 0.01277 0.01354 0.01545 Eigenvalues --- 0.01741 0.01814 0.01879 0.02023 0.02104 Eigenvalues --- 0.02120 0.02172 0.02178 0.02201 0.02209 Eigenvalues --- 0.02211 0.02222 0.02228 0.02237 0.02241 Eigenvalues --- 0.02267 0.02275 0.02304 0.02311 0.02321 Eigenvalues --- 0.02492 0.02530 0.02547 0.02965 0.03863 Eigenvalues --- 0.04834 0.04968 0.05253 0.05591 0.05654 Eigenvalues --- 0.05692 0.05857 0.06143 0.06703 0.07156 Eigenvalues --- 0.07418 0.08163 0.08638 0.09378 0.12624 Eigenvalues --- 0.14834 0.15674 0.15960 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16019 Eigenvalues --- 0.16031 0.16092 0.16238 0.16304 0.17145 Eigenvalues --- 0.17847 0.19292 0.20692 0.22036 0.22323 Eigenvalues --- 0.22745 0.23190 0.23339 0.23924 0.24129 Eigenvalues --- 0.24295 0.24516 0.24780 0.24989 0.25010 Eigenvalues --- 0.25117 0.25535 0.25855 0.26443 0.27191 Eigenvalues --- 0.27594 0.27960 0.28747 0.29428 0.31454 Eigenvalues --- 0.31953 0.33089 0.33838 0.34505 0.34582 Eigenvalues --- 0.34687 0.34767 0.34851 0.35017 0.35316 Eigenvalues --- 0.35487 0.35522 0.35542 0.35619 0.35674 Eigenvalues --- 0.35708 0.35739 0.35911 0.35961 0.36211 Eigenvalues --- 0.36529 0.40558 0.42151 0.42700 0.43181 Eigenvalues --- 0.43345 0.43661 0.45237 0.46189 0.46555 Eigenvalues --- 0.46926 0.47114 0.47577 0.47899 0.48093 Eigenvalues --- 0.48396 0.49449 0.50069 0.50400 0.52472 Eigenvalues --- 0.52884 0.54466 0.56130 0.56532 0.61687 Eigenvalues --- 0.63574 0.66757 1.30464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-7.03051701D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15922095D-03 Quartic linear search produced a step of 0.37496. Iteration 1 RMS(Cart)= 0.00012546 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 3.30142 0.00000 -0.00000 0.00000 -0.00000 3.30141 R2 3.24361 -0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53598 -0.00000 -0.00000 -0.00001 -0.00001 2.53597 R5 2.66171 -0.00000 0.00000 -0.00001 -0.00000 2.66170 R6 1.84484 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55763 -0.00000 0.00000 -0.00000 -0.00000 2.55763 R8 2.74461 -0.00000 -0.00000 -0.00000 -0.00001 2.74460 R9 2.53260 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00001 2.44601 R11 2.60851 0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55796 0.00000 -0.00000 0.00000 0.00000 2.55796 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92118 0.00000 0.00000 0.00000 0.00001 2.92119 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R20 2.84986 -0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 -0.00000 0.00000 -0.00000 2.06153 R23 2.05691 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 -0.00000 0.00000 -0.00000 2.63391 R26 2.05906 0.00000 -0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61111 -0.00000 -0.00000 -0.00001 -0.00001 2.61110 R30 2.62596 -0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61532 0.00000 0.00000 0.00001 0.00001 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04675 R38 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64297 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61414 0.00000 -0.00000 0.00000 -0.00000 2.61414 R44 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64272 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R50 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R51 2.70957 -0.00000 -0.00000 -0.00000 -0.00001 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87884 -0.00000 -0.00000 -0.00001 -0.00002 1.87882 A3 2.10135 0.00000 0.00000 0.00001 0.00001 2.10136 A4 1.90702 0.00000 -0.00000 -0.00000 -0.00000 1.90702 A5 2.27444 -0.00000 -0.00000 -0.00001 -0.00001 2.27442 A6 1.95760 -0.00000 -0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 0.00000 0.00000 1.79603 A8 1.79403 -0.00000 -0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90346 -0.00000 -0.00000 -0.00001 -0.00001 1.90345 A11 1.92915 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 -0.00000 -0.00001 -0.00001 1.92200 A13 1.90974 -0.00000 -0.00000 -0.00000 -0.00000 1.90974 A14 1.92639 0.00000 0.00000 0.00002 0.00002 1.92641 A15 1.94305 0.00000 0.00000 0.00000 0.00001 1.94306 A16 1.97250 -0.00000 -0.00000 -0.00000 -0.00000 1.97250 A17 1.85481 -0.00000 -0.00000 -0.00001 -0.00001 1.85480 A18 1.91769 -0.00000 -0.00000 -0.00001 -0.00001 1.91768 A19 1.90045 0.00000 0.00000 0.00001 0.00001 1.90046 A20 1.87171 0.00000 -0.00000 0.00001 0.00001 1.87172 A21 1.94787 -0.00000 -0.00000 -0.00001 -0.00001 1.94786 A22 1.89196 0.00000 0.00000 0.00001 0.00001 1.89197 A23 1.87553 0.00000 -0.00000 0.00000 0.00000 1.87553 A24 1.89763 -0.00000 -0.00000 -0.00001 -0.00002 1.89762 A25 1.94243 0.00000 0.00000 0.00001 0.00002 1.94245 A26 1.90748 -0.00000 0.00000 -0.00000 0.00000 1.90749 A27 2.14074 0.00000 -0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92383 0.00000 -0.00000 0.00000 0.00000 1.92383 A31 1.93324 0.00000 0.00000 -0.00000 0.00000 1.93324 A32 1.92023 -0.00000 -0.00000 -0.00001 -0.00001 1.92022 A33 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A34 1.89636 -0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11025 0.00000 0.00000 0.00001 0.00001 2.11026 A38 2.18974 -0.00000 -0.00001 -0.00001 -0.00001 2.18972 A39 2.07789 -0.00000 -0.00000 -0.00000 -0.00000 2.07789 A40 2.04404 -0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 0.00000 -0.00000 0.00000 -0.00000 2.16126 A42 2.13087 0.00000 0.00000 0.00000 0.00000 2.13087 A43 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A44 2.09356 -0.00000 -0.00000 -0.00000 -0.00001 2.09356 A45 1.99996 0.00000 0.00000 0.00000 0.00000 1.99997 A46 2.07483 0.00000 0.00000 0.00000 0.00000 2.07484 A47 2.20838 -0.00000 -0.00000 -0.00000 -0.00000 2.20837 A48 2.04484 0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11275 0.00000 0.00000 0.00001 0.00001 2.11276 A50 2.12559 -0.00000 -0.00000 -0.00001 -0.00001 2.12558 A51 2.06758 0.00000 -0.00000 0.00000 0.00000 2.06758 A52 2.12267 -0.00000 0.00000 -0.00000 0.00000 2.12267 A53 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A55 2.14384 -0.00000 0.00000 -0.00001 -0.00001 2.14383 A56 2.21120 0.00000 -0.00000 0.00001 0.00001 2.21121 A57 1.92337 0.00000 -0.00000 0.00000 0.00000 1.92337 A58 2.11001 -0.00000 0.00000 -0.00001 -0.00000 2.11001 A59 2.24979 0.00000 0.00000 0.00000 0.00000 2.24979 A60 2.06847 0.00000 -0.00000 -0.00000 -0.00000 2.06847 A61 2.08344 0.00000 0.00000 0.00000 0.00001 2.08345 A62 2.13127 -0.00000 -0.00000 -0.00000 -0.00000 2.13127 A63 2.12227 0.00000 -0.00000 0.00000 0.00000 2.12227 A64 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 0.00000 0.00000 0.00000 0.00000 2.07462 A66 1.99954 0.00000 0.00000 -0.00000 -0.00000 1.99954 A67 2.12560 -0.00000 -0.00000 -0.00000 -0.00001 2.12559 A68 2.15804 -0.00000 0.00000 0.00000 0.00001 2.15804 A69 2.10863 -0.00000 -0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 0.00000 -0.00000 0.00000 0.00000 2.10041 A71 2.07412 -0.00000 0.00000 -0.00000 -0.00000 2.07412 A72 2.10834 0.00000 -0.00000 0.00000 0.00000 2.10834 A73 2.07451 -0.00000 -0.00000 -0.00000 -0.00000 2.07451 A74 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10034 A75 2.09045 -0.00000 -0.00000 -0.00000 -0.00000 2.09045 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09935 A77 2.09339 0.00000 -0.00000 -0.00000 -0.00000 2.09339 A78 2.09070 -0.00000 -0.00000 -0.00000 -0.00000 2.09070 A79 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A80 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A81 2.09362 0.00000 0.00000 0.00000 0.00001 2.09363 A82 2.09397 -0.00000 -0.00000 -0.00000 -0.00001 2.09396 A83 2.09559 -0.00000 -0.00000 0.00000 0.00000 2.09560 A84 3.14111 -0.00000 0.00000 -0.00000 0.00000 3.14111 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00652 -0.00000 0.00000 -0.00001 -0.00000 0.00652 D2 3.12153 0.00000 -0.00001 0.00003 0.00002 3.12155 D3 -0.00447 -0.00000 -0.00000 -0.00001 -0.00001 -0.00448 D4 3.13164 -0.00000 0.00000 0.00001 0.00001 3.13165 D5 -2.81261 -0.00000 -0.00005 -0.00007 -0.00011 -2.81272 D6 -0.73125 -0.00000 -0.00005 -0.00008 -0.00013 -0.73137 D7 1.38960 -0.00000 -0.00005 -0.00006 -0.00011 1.38949 D8 3.11494 -0.00000 -0.00004 -0.00002 -0.00005 3.11489 D9 0.00001 -0.00000 -0.00002 0.00003 0.00001 0.00002 D10 -0.98062 0.00000 0.00000 0.00000 0.00001 -0.98062 D11 1.10877 -0.00000 -0.00000 -0.00001 -0.00001 1.10876 D12 -3.11475 -0.00000 0.00000 -0.00001 -0.00001 -3.11476 D13 2.12796 0.00000 -0.00002 -0.00005 -0.00007 2.12789 D14 -2.06583 -0.00000 -0.00002 -0.00007 -0.00009 -2.06592 D15 -0.00618 -0.00000 -0.00002 -0.00007 -0.00008 -0.00626 D16 -0.00450 0.00000 0.00001 -0.00002 -0.00001 -0.00451 D17 -3.14063 -0.00000 0.00001 -0.00001 0.00000 -3.14063 D18 -3.11593 0.00000 0.00003 0.00003 0.00006 -3.11587 D19 0.03112 0.00000 0.00003 0.00004 0.00007 0.03119 D20 -0.00661 0.00000 -0.00001 0.00002 0.00002 -0.00660 D21 -3.12021 -0.00000 0.00001 -0.00002 -0.00001 -3.12022 D22 0.00310 -0.00000 0.00001 -0.00003 -0.00002 0.00307 D23 -3.13377 -0.00000 0.00000 -0.00001 -0.00001 -3.13378 D24 0.00450 0.00000 0.00002 -0.00002 -0.00000 0.00450 D25 -3.14037 -0.00000 0.00000 -0.00001 -0.00001 -3.14038 D26 0.00674 -0.00000 -0.00000 0.00001 0.00001 0.00674 D27 -3.14058 0.00000 0.00000 -0.00001 -0.00000 -3.14058 D28 -0.00711 -0.00000 -0.00001 0.00001 -0.00000 -0.00712 D29 3.13782 0.00000 0.00001 -0.00000 0.00000 3.13783 D30 -0.91074 0.00000 0.00002 -0.00003 -0.00001 -0.91075 D31 1.25736 -0.00000 0.00002 -0.00004 -0.00002 1.25733 D32 -2.97763 -0.00000 0.00001 -0.00003 -0.00002 -2.97765 D33 -2.98015 0.00000 0.00002 -0.00001 0.00001 -2.98015 D34 -0.81205 0.00000 0.00002 -0.00002 -0.00000 -0.81206 D35 1.23614 0.00000 0.00002 -0.00002 -0.00000 1.23614 D36 1.18266 -0.00000 0.00002 -0.00003 -0.00001 1.18265 D37 -2.93242 -0.00000 0.00002 -0.00004 -0.00002 -2.93244 D38 -0.88423 -0.00000 0.00001 -0.00003 -0.00002 -0.88424 D39 1.16936 0.00000 0.00002 0.00003 0.00006 1.16941 D40 -0.91669 0.00000 0.00002 0.00004 0.00006 -0.91663 D41 -3.01861 0.00000 0.00002 0.00004 0.00006 -3.01855 D42 -3.06358 -0.00000 0.00002 0.00002 0.00004 -3.06354 D43 1.13356 0.00000 0.00002 0.00002 0.00005 1.13361 D44 -0.96837 0.00000 0.00002 0.00002 0.00005 -0.96832 D45 -0.95316 -0.00000 0.00002 0.00002 0.00005 -0.95312 D46 -3.03921 -0.00000 0.00002 0.00003 0.00005 -3.03916 D47 1.14205 -0.00000 0.00002 0.00003 0.00005 1.14210 D48 -3.09328 -0.00000 0.00002 0.00002 0.00004 -3.09325 D49 0.05325 0.00000 0.00003 0.00003 0.00006 0.05331 D50 1.13167 -0.00000 0.00002 0.00002 0.00004 1.13171 D51 -2.00498 -0.00000 0.00002 0.00004 0.00006 -2.00492 D52 -0.98605 0.00000 0.00002 0.00002 0.00004 -0.98601 D53 2.16048 0.00000 0.00002 0.00003 0.00006 2.16054 D54 1.12516 0.00000 0.00002 0.00000 0.00002 1.12518 D55 -0.97774 -0.00000 0.00002 -0.00000 0.00001 -0.97773 D56 -3.06703 -0.00000 0.00002 0.00000 0.00002 -3.06701 D57 -1.07358 0.00000 0.00002 0.00001 0.00002 -1.07355 D58 3.10670 0.00000 0.00001 0.00000 0.00002 3.10672 D59 1.01742 0.00000 0.00002 0.00001 0.00002 1.01744 D60 -3.11876 -0.00000 0.00001 -0.00000 0.00001 -3.11875 D61 1.06152 -0.00000 0.00001 -0.00001 0.00001 1.06153 D62 -1.02776 -0.00000 0.00002 -0.00000 0.00001 -1.02775 D63 1.94496 -0.00000 -0.00001 -0.00005 -0.00006 1.94490 D64 -1.22654 -0.00000 -0.00003 -0.00001 -0.00003 -1.22657 D65 -2.15632 -0.00000 -0.00001 -0.00005 -0.00006 -2.15638 D66 0.95537 0.00000 -0.00002 -0.00001 -0.00003 0.95534 D67 -0.09328 0.00000 -0.00001 -0.00004 -0.00005 -0.09333 D68 3.01841 0.00000 -0.00002 0.00000 -0.00002 3.01839 D69 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00015 D70 -3.14092 0.00000 0.00000 0.00002 0.00002 -3.14090 D71 3.13670 -0.00000 0.00000 -0.00001 -0.00001 3.13669 D72 -0.00405 -0.00000 0.00000 -0.00000 0.00000 -0.00405 D73 3.14040 -0.00000 -0.00000 -0.00001 -0.00002 3.14039 D74 0.00711 -0.00000 -0.00000 -0.00002 -0.00002 0.00710 D75 0.00345 0.00000 -0.00000 0.00000 0.00000 0.00346 D76 -3.12984 0.00000 -0.00000 0.00000 0.00000 -3.12984 D77 -3.13915 0.00000 -0.00000 0.00000 0.00000 -3.13914 D78 0.00261 0.00000 -0.00000 0.00001 0.00000 0.00262 D79 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D80 -3.13981 -0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D81 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14096 -0.00000 0.00000 -0.00000 0.00000 -3.14095 D83 3.13258 -0.00000 -0.00000 -0.00000 -0.00000 3.13258 D84 -0.00783 0.00000 0.00000 0.00000 0.00000 -0.00782 D85 0.00186 0.00000 -0.00000 0.00002 0.00002 0.00188 D86 -3.13368 0.00000 -0.00001 0.00001 -0.00000 -3.13368 D87 3.13830 0.00000 0.00000 0.00000 0.00001 3.13831 D88 0.00276 -0.00000 -0.00000 -0.00002 -0.00002 0.00275 D89 -3.03082 -0.00000 0.00000 -0.00013 -0.00013 -3.03095 D90 0.11149 -0.00000 0.00000 -0.00014 -0.00013 0.11135 D91 0.11612 0.00000 -0.00000 -0.00011 -0.00011 0.11600 D92 -3.02476 0.00000 -0.00000 -0.00011 -0.00012 -3.02487 D93 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D94 0.00160 0.00000 -0.00000 0.00000 -0.00000 0.00160 D95 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D96 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D97 3.14099 0.00000 0.00000 0.00000 0.00001 3.14100 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D101 -3.13573 -0.00000 -0.00000 -0.00001 -0.00001 -3.13575 D102 0.01329 -0.00000 -0.00000 -0.00002 -0.00002 0.01327 D103 0.00514 -0.00000 0.00000 -0.00001 -0.00001 0.00514 D104 -3.12902 -0.00000 0.00000 -0.00001 -0.00001 -3.12903 D105 3.13682 0.00000 0.00000 0.00001 0.00001 3.13683 D106 -0.00301 0.00000 0.00000 0.00001 0.00001 -0.00300 D107 -0.00407 0.00000 -0.00000 0.00001 0.00001 -0.00407 D108 3.13928 0.00000 -0.00000 0.00000 0.00000 3.13928 D109 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13149 0.00000 0.00000 0.00001 0.00001 3.13150 D112 -0.00648 0.00000 -0.00000 0.00001 0.00001 -0.00647 D113 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 -0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00071 0.00000 -0.00000 0.00000 0.00000 -0.00071 D118 -3.14090 0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 3.13727 0.00000 -0.00000 0.00001 0.00000 3.13727 D120 -0.00293 0.00000 -0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000722 0.000006 NO RMS Displacement 0.000125 0.000004 NO Predicted change in Energy=-8.430485D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747301 -1.743978 2.565033 2 9 0 -3.543905 -1.092385 1.743336 3 9 0 -7.012317 -1.093972 -1.394552 4 8 0 -0.864950 0.257723 -1.278763 5 7 0 -2.114262 2.041035 0.697194 6 7 0 1.541031 -1.028311 0.241962 7 7 0 -1.823847 2.732725 -0.429316 8 7 0 -3.466012 3.759512 0.714405 9 7 0 8.629729 0.992029 -1.645735 10 6 0 -1.554006 -0.222564 -0.148084 11 6 0 -0.891271 -1.574490 0.258622 12 6 0 -1.417073 0.803444 1.000018 13 6 0 -3.033858 -0.459063 -0.479760 14 6 0 -0.807098 -2.534172 -0.932204 15 6 0 0.474424 -1.400073 0.874059 16 6 0 -3.958621 -0.880206 0.471279 17 6 0 -3.520189 -0.263927 -1.771307 18 6 0 2.646779 -0.984864 1.067091 19 6 0 -5.295218 -1.101204 0.199511 20 6 0 -4.854885 -0.472603 -2.096934 21 6 0 -3.095835 2.667901 1.360279 22 6 0 2.403121 -1.339681 2.362611 23 6 0 -5.719328 -0.887602 -1.100443 24 6 0 3.942725 -0.568971 0.499856 25 6 0 -2.662132 3.750485 -0.374616 26 6 0 5.123717 -0.629157 1.248037 27 6 0 4.000715 -0.101121 -0.816899 28 6 0 6.329820 -0.228316 0.701881 29 6 0 5.202415 0.301362 -1.373824 30 6 0 6.374253 0.240356 -0.614964 31 6 0 7.622183 0.656137 -1.185664 32 1 0 -1.536925 -2.014388 1.022450 33 1 0 -0.359563 1.030014 1.142956 34 1 0 -1.830288 0.414689 1.928933 35 1 0 -0.148692 -2.126545 -1.698745 36 1 0 -1.794623 -2.698562 -1.367355 37 1 0 -0.410449 -3.498597 -0.607855 38 1 0 -1.054980 1.212016 -1.357912 39 1 0 -2.820850 0.052971 -2.534422 40 1 0 -5.976144 -1.427294 0.975066 41 1 0 -5.224538 -0.319179 -3.103365 42 1 0 -3.498318 2.302426 2.294146 43 1 0 3.089274 -1.380547 3.194695 44 1 0 -2.688594 4.508209 -1.144676 45 1 0 5.108266 -0.998723 2.266749 46 1 0 3.087321 -0.056641 -1.396349 47 1 0 7.239409 -0.279315 1.288882 48 1 0 5.237889 0.664234 -2.394523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417489 0.000000 3 F 8.735703 4.677203 0.000000 4 O 4.623951 4.258248 6.295285 0.000000 5 N 5.099381 3.599530 6.180180 2.940304 0.000000 6 N 2.557117 5.302340 8.708746 3.123336 4.794715 7 N 5.968064 4.723396 6.518858 2.786876 1.353439 8 N 7.173928 4.960410 6.370266 4.795912 2.186479 9 N 9.346067 12.807339 15.782525 9.530099 11.046405 10 C 3.869330 2.879888 5.666233 1.408513 2.480376 11 C 2.834286 3.077867 6.358544 2.391913 3.841884 12 C 3.690955 2.944504 6.375022 2.407383 1.452379 13 C 5.021846 2.367150 4.131355 2.419990 2.912279 14 C 3.907842 4.089912 6.386915 2.813917 5.029527 15 C 1.747034 4.122776 7.828895 3.029331 4.309734 16 C 5.222607 1.354673 3.584980 3.732068 3.462131 17 C 6.261459 3.611042 3.609138 2.750457 3.658275 18 C 2.535370 6.228437 9.968436 4.402191 5.653352 19 C 6.520804 2.334645 2.342973 4.864078 4.498871 20 C 7.398299 4.104933 2.352436 4.137918 4.651510 21 C 5.973760 3.806211 6.089303 4.213116 1.340197 22 C 1.716441 5.984294 10.140371 5.146997 5.882992 23 C 7.482406 3.586291 1.341980 4.990847 4.980454 24 C 3.982000 7.607222 11.130021 5.192364 6.598345 25 C 7.103161 5.358790 6.590383 4.030724 2.090731 26 C 4.704287 8.694111 12.429105 6.560137 7.734448 27 C 4.972036 8.028617 11.072773 4.900691 6.653889 28 C 6.077259 9.966027 13.533551 7.478228 8.743711 29 C 6.288565 9.389214 12.294188 6.068266 7.800598 30 C 6.761105 10.281421 13.475476 7.269593 8.776051 31 C 8.190987 11.675525 14.740255 8.496989 10.013063 32 H 2.769544 2.323303 6.055492 3.302971 4.109205 33 H 3.307942 3.873637 7.430303 2.591635 2.073604 34 H 3.421759 2.289585 6.338378 3.353480 2.059811 35 H 4.373667 4.944177 6.947524 2.524707 5.193526 36 H 4.778733 3.913591 5.458918 3.100284 5.179606 37 H 3.806086 4.597445 7.070062 3.842736 5.940846 38 H 5.232171 4.595950 6.388176 0.976244 2.456178 39 H 6.478053 4.487077 4.492569 2.333271 3.859405 40 H 6.916141 2.572584 2.607652 5.834666 5.198140 41 H 8.356056 5.187764 2.591621 4.761093 5.448732 42 H 5.871290 3.439507 6.122924 4.886831 2.129365 43 H 2.452222 6.796215 11.098894 6.191255 6.709808 44 H 8.040967 6.359152 7.081062 4.627126 3.131978 45 H 4.434229 8.668494 12.661861 7.058938 7.991779 46 H 4.900546 7.409693 10.152771 3.966497 5.986621 47 H 6.776522 10.823468 14.525019 8.518323 9.655323 48 H 7.110700 9.865470 12.416069 6.217299 8.093727 6 7 8 9 10 6 N 0.000000 7 N 5.091013 0.000000 8 N 6.943842 2.249243 0.000000 9 N 7.608864 10.667096 12.630763 0.000000 10 C 3.221897 2.980879 4.500732 10.364683 0.000000 11 C 2.492927 4.460387 5.940422 10.043059 1.559593 12 C 3.560949 2.435279 3.608056 10.391044 1.545827 13 C 4.666320 3.413821 4.405583 11.811199 1.534895 14 C 3.026548 5.387660 7.027916 10.099353 2.552694 15 C 1.294374 4.905186 6.494140 8.864565 2.558482 16 C 5.506423 4.292038 4.672125 12.901688 2.568711 17 C 5.500316 3.695732 4.729668 12.215305 2.549988 18 C 1.380363 6.003848 7.745948 6.860264 4.438957 19 C 6.836769 5.210072 5.218972 14.201785 3.858691 20 C 6.832788 4.716171 5.267200 13.571424 3.841398 21 C 6.034331 2.196544 1.321287 12.220209 3.606547 22 C 2.310260 6.499738 7.947646 7.763656 4.817716 23 C 7.384759 5.360219 5.474192 14.481912 4.324254 24 C 2.458788 6.709539 8.583192 5.385934 5.545618 25 C 6.394032 1.319678 1.353614 11.693200 4.130906 26 C 3.742612 7.898380 9.660674 4.826415 6.834211 27 C 2.833886 6.488946 8.544085 4.828014 5.596158 28 C 4.876886 8.748123 10.576448 3.505727 7.929513 29 C 4.217171 7.494797 9.563532 3.506770 6.886665 30 C 5.069898 8.570601 10.534823 2.591269 7.955473 31 C 6.469613 9.701121 11.670016 1.157427 9.276375 32 H 3.324954 4.972426 6.095424 10.932456 2.140344 33 H 2.942916 2.741421 4.157384 9.411993 2.159267 34 H 4.036572 3.306760 3.916441 11.069034 2.190073 35 H 2.797789 5.294346 7.174509 9.316060 2.829240 36 H 4.062785 5.511774 6.988132 11.061874 2.770394 37 H 3.260793 6.392100 7.985298 10.147302 3.500214 38 H 3.783905 1.940619 4.073980 9.691482 1.941838 39 H 5.282375 3.550573 4.970871 11.523340 2.715773 40 H 7.563369 6.043146 5.768159 15.035067 4.718913 41 H 7.580700 5.294276 5.856919 13.992308 4.713367 42 H 6.379680 3.225872 2.149354 12.819100 4.015024 43 H 3.352575 7.361468 8.691595 7.730169 5.837392 44 H 7.103911 2.100446 2.149676 11.862505 4.965954 45 H 4.101927 8.321458 9.928183 5.627728 7.128794 46 H 2.453410 5.730209 7.871753 5.646254 4.809118 47 H 5.841964 9.703978 11.456360 3.487303 8.910232 48 H 4.845877 7.616352 9.747004 3.488941 7.208518 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525879 2.529359 0.000000 14 C 1.531712 3.904514 3.077214 0.000000 15 C 1.508081 2.906736 3.876386 2.488185 0.000000 16 C 3.152125 3.094141 1.391769 3.825894 4.481561 17 C 3.570629 3.639041 1.393804 3.635790 4.923994 18 C 3.676830 4.440432 5.910909 4.280981 2.220087 19 C 4.429699 4.394144 2.446937 4.845347 5.816623 20 C 4.740573 4.799787 2.435483 4.689482 6.171591 21 C 4.906285 2.534606 3.628702 6.128242 5.434296 22 C 3.915983 4.587323 6.198008 4.752696 2.437069 23 C 5.062510 5.077496 2.789380 5.183580 6.521032 24 C 4.943358 5.555279 7.045881 5.336069 3.586066 25 C 5.647327 3.482074 4.227236 6.576395 6.158362 26 C 6.168685 6.700432 8.340278 6.599780 4.727588 27 C 5.221024 5.785486 7.051738 5.389629 4.120842 28 C 7.358860 7.820983 9.440762 7.676119 5.973970 29 C 6.581543 7.050166 8.319483 6.659544 5.504703 30 C 7.539539 7.976841 9.435042 7.705222 6.302077 31 C 8.918551 9.300917 10.737466 9.016379 7.717572 32 H 1.092617 2.820469 2.629920 2.150231 2.108300 33 H 2.801465 1.090914 3.464450 4.148494 2.583247 34 H 2.761979 1.088467 2.830869 4.234242 3.117342 35 H 2.165058 4.180544 3.548325 1.089608 2.745060 36 H 2.173334 4.243942 2.709039 1.091597 3.443629 37 H 2.164292 4.701713 4.017145 1.092084 2.717144 38 H 3.225617 2.420305 2.734889 3.778439 3.760822 39 H 3.764704 3.876347 2.128189 3.649056 4.958620 40 H 5.137206 5.075622 3.422139 5.619777 6.451416 41 H 5.626364 5.709188 3.420812 5.397584 7.033236 42 H 5.096129 2.872855 3.941585 6.406612 5.613184 43 H 4.950038 5.467503 7.200243 5.791706 3.496166 44 H 6.496063 4.465620 5.023455 7.292483 6.999126 45 H 6.352836 6.887123 8.609804 6.898002 4.855220 46 H 4.568588 5.174156 6.202493 4.638976 3.713057 47 H 8.297401 8.728716 10.425949 8.646611 6.869730 48 H 7.043981 7.472002 8.564457 6.993572 6.134785 16 17 18 19 20 16 C 0.000000 17 C 2.366688 0.000000 18 C 6.633043 6.826986 0.000000 19 C 1.381734 2.781346 7.990090 0.000000 20 C 2.750481 1.389602 8.157722 2.421300 0.000000 21 C 3.758161 4.310744 6.812214 4.515619 4.990926 22 C 6.652820 7.302884 1.365151 8.000018 8.562594 23 C 2.360181 2.382277 8.642882 1.383972 1.382925 24 C 7.907525 7.806812 1.474516 9.258135 9.173361 25 C 4.882593 4.336186 7.258552 5.549924 5.060535 26 C 9.118949 9.163347 2.508882 10.482195 10.525485 27 C 8.100457 7.582967 2.482652 9.404659 8.955341 28 C 10.311652 10.155816 3.777636 11.668582 11.532158 29 C 9.419400 8.749935 3.760814 10.707141 10.112922 30 C 10.450065 9.974538 4.269020 11.774536 11.348924 31 C 11.799188 11.195621 5.702844 13.109775 12.561118 32 H 2.730343 3.847405 4.308746 3.954225 4.807965 33 H 4.129565 4.489629 3.619887 5.458284 5.741313 34 H 2.886401 4.124083 4.769240 4.158674 5.113030 35 H 4.558281 3.852480 4.094867 5.580451 5.004232 36 H 3.371926 3.011346 5.346899 4.154610 3.853880 37 H 4.539827 4.635428 4.297783 5.500936 5.579159 38 H 4.019262 2.902854 4.940641 5.075054 4.221774 39 H 3.346577 1.082517 6.628949 3.863807 2.145908 40 H 2.150234 3.863638 8.634756 1.082349 3.406735 41 H 3.833455 2.163849 8.932719 3.394931 1.083091 42 H 3.696467 4.807760 7.076309 4.381899 5.368672 43 H 7.572329 8.342243 2.208861 8.907797 9.588293 44 H 5.767086 4.884413 7.970694 6.329837 5.514353 45 H 9.243712 9.554897 2.738301 10.607377 10.889578 46 H 7.335639 6.621386 2.669122 8.596793 7.983889 47 H 11.243906 11.186328 4.651800 12.608691 12.560774 48 H 9.755712 8.829145 4.627758 10.990547 10.160957 21 22 23 24 25 21 C 0.000000 22 C 6.877783 0.000000 23 C 5.057614 8.841453 0.000000 24 C 7.794806 2.536578 9.798865 0.000000 25 C 2.090442 7.684984 5.602243 7.940185 0.000000 26 C 8.856874 3.024692 11.097467 1.399334 9.079301 27 C 7.922664 3.767707 9.755931 1.398603 7.708697 28 C 9.882537 4.405919 12.201025 2.419728 9.891658 29 C 9.051894 4.948739 10.989670 2.419706 8.645575 30 C 9.973822 5.208872 12.155767 2.794666 9.697165 31 C 11.198434 6.619074 13.430797 4.228508 10.770326 32 H 4.946530 4.216067 4.823777 5.691124 6.037520 33 H 3.196418 3.838676 6.118593 4.634654 3.873733 34 H 2.646118 4.603004 5.098795 6.028062 4.138337 35 H 6.405466 4.860608 5.738026 4.898936 6.527648 36 H 6.158901 5.777565 4.330604 6.398343 6.582425 37 H 7.007891 4.626095 5.936677 5.362822 7.594318 38 H 3.697736 5.684357 5.121604 5.621412 3.161271 39 H 4.699167 7.294538 3.367810 7.439060 4.285040 40 H 5.021472 8.493824 2.159852 9.967272 6.293942 41 H 5.777382 9.439254 2.140004 9.853138 5.529391 42 H 1.080589 6.935173 5.160659 8.175177 3.149344 43 H 7.616468 1.079278 9.812374 2.940951 8.493888 44 H 3.134865 8.510255 6.188867 8.512147 1.080666 45 H 9.031783 2.728232 11.339626 2.159880 9.482134 46 H 7.297503 4.030397 8.850714 2.142380 6.970965 47 H 10.747486 5.066256 13.191200 3.402144 10.818827 48 H 9.357573 5.889135 11.141968 3.402305 8.718675 26 27 28 29 30 26 C 0.000000 27 C 2.409131 0.000000 28 C 1.383346 2.783451 0.000000 29 C 2.783202 1.384284 2.420775 0.000000 30 C 2.406380 2.406464 1.398466 1.397424 0.000000 31 C 3.717151 3.718126 2.452607 2.452865 1.433842 32 H 6.806901 6.140786 8.073320 7.518213 8.387593 33 H 5.729769 4.912487 6.820981 6.148229 7.004150 34 H 7.064801 6.465775 8.276864 7.770454 8.591641 35 H 6.222860 4.700805 7.165012 5.885121 7.023219 36 H 7.680243 6.374609 8.740161 7.613023 8.714003 37 H 6.504230 5.571796 7.605351 6.821337 7.746741 38 H 6.953933 5.251388 7.800806 6.323333 7.529249 39 H 8.825442 7.036148 9.710177 8.110578 9.395177 40 H 11.131866 10.222895 12.367252 11.552736 12.563501 41 H 11.230190 9.506880 12.165170 10.587622 11.875907 42 H 9.166679 8.467062 10.272890 9.651996 10.496795 43 H 2.914279 4.308195 4.247693 5.307123 5.285065 44 H 9.651415 8.130204 10.352595 8.945284 10.031468 45 H 1.083786 3.397240 2.129444 3.866892 3.382648 46 H 3.386363 1.082603 3.865985 2.145296 3.391561 47 H 2.144810 3.867196 1.083754 3.402430 2.154804 48 H 3.867058 2.145988 3.402451 1.083864 2.153562 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322891 3.266357 0.000000 34 H 9.955311 2.609250 1.777475 0.000000 35 H 8.270010 3.056906 4.252482 4.737688 0.000000 36 H 9.998162 2.499134 4.718405 4.534217 1.773728 37 H 9.061945 2.475827 4.855538 4.874940 1.772310 38 H 8.696656 4.038327 2.602129 3.469897 3.476136 39 H 10.547033 4.309731 4.531629 4.586239 3.548109 40 H 13.925657 4.478124 6.132906 4.635826 6.449606 41 H 13.025631 5.787451 6.596935 6.114206 5.568101 42 H 11.767960 4.909089 3.577157 2.545438 6.839515 43 H 6.624416 5.149963 4.681337 5.387682 5.914955 44 H 11.006919 6.969006 4.770271 5.190439 7.125872 45 H 4.580119 6.836550 5.939347 7.089103 6.680773 46 H 4.595368 5.573779 4.417002 5.955043 3.853275 47 H 2.673006 8.950167 7.712328 9.118701 8.180599 48 H 2.673250 8.046665 6.631669 8.289371 6.106374 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979923 4.813303 0.000000 39 H 3.160083 4.704820 2.417821 0.000000 40 H 4.958647 6.145966 6.051992 4.946066 0.000000 41 H 4.521009 6.285836 4.772461 2.497981 4.292602 42 H 6.427990 7.183899 4.527298 5.369737 4.668019 43 H 6.811895 5.585121 6.680004 8.355078 9.333313 44 H 7.265420 8.341886 3.684976 4.668836 7.108550 45 H 7.984111 6.705888 7.484059 9.328890 11.167643 46 H 5.551033 4.970229 4.332393 6.017783 9.468300 47 H 9.722246 8.513619 8.833259 10.767399 13.269030 48 H 7.862550 7.240516 6.401158 8.083099 11.894669 41 42 43 44 45 41 H 0.000000 42 H 6.243859 0.000000 43 H 10.483871 7.600766 0.000000 44 H 5.794061 4.164928 9.321553 0.000000 45 H 11.664766 9.218006 2.254596 10.136821 0.000000 46 H 8.489396 7.909210 4.778119 7.366301 4.288359 47 H 13.215272 11.089397 4.697707 11.287508 2.452660 48 H 10.532424 10.049309 6.327483 8.897606 4.950726 46 47 48 46 H 0.000000 47 H 4.949735 0.000000 48 H 2.478095 4.296957 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747155 0.0627377 0.0596138 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4849805489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000003 0.000004 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2794 2547. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1640 1445. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503096 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001962 -0.000002628 0.000000008 2 9 0.000001064 -0.000002169 -0.000000170 3 9 0.000000303 0.000001274 0.000000365 4 8 -0.000000513 0.000002651 0.000001984 5 7 0.000001308 0.000001582 -0.000000582 6 7 -0.000000839 -0.000001511 -0.000002302 7 7 0.000000316 -0.000001031 0.000003750 8 7 -0.000002328 -0.000000348 0.000006828 9 7 0.000000582 0.000002450 -0.000000353 10 6 -0.000000737 0.000000143 -0.000001388 11 6 0.000000045 -0.000000700 -0.000002155 12 6 -0.000000276 -0.000001798 0.000002112 13 6 0.000000864 0.000000194 0.000003225 14 6 -0.000000487 0.000001988 -0.000001231 15 6 -0.000000441 0.000000141 -0.000003249 16 6 0.000000743 -0.000000190 -0.000002375 17 6 -0.000000135 0.000001432 0.000000390 18 6 0.000002053 0.000000452 -0.000000035 19 6 -0.000000208 -0.000000508 -0.000000470 20 6 0.000000582 0.000002282 0.000000072 21 6 -0.000001296 0.000000000 0.000003690 22 6 -0.000000293 -0.000003045 -0.000003196 23 6 -0.000001716 0.000000309 0.000001320 24 6 -0.000000634 -0.000000617 -0.000001546 25 6 0.000002082 -0.000002724 0.000004877 26 6 -0.000001189 -0.000001617 -0.000001277 27 6 0.000000147 0.000000259 0.000001142 28 6 0.000001781 0.000000311 -0.000002769 29 6 -0.000000291 0.000002168 -0.000001927 30 6 -0.000000137 0.000000532 0.000000942 31 6 -0.000001047 0.000001092 -0.000001617 32 1 -0.000000647 -0.000001282 -0.000001786 33 1 0.000000269 -0.000001416 0.000000950 34 1 0.000000840 -0.000001515 0.000001033 35 1 -0.000000146 0.000001511 -0.000002380 36 1 -0.000000206 0.000001120 -0.000002552 37 1 0.000000409 0.000000473 -0.000003658 38 1 -0.000000579 0.000000790 0.000001174 39 1 -0.000001139 0.000002641 0.000000283 40 1 0.000000179 -0.000001168 -0.000000404 41 1 -0.000000382 0.000003113 0.000000874 42 1 0.000000779 -0.000003229 0.000003131 43 1 0.000000250 -0.000003522 -0.000001783 44 1 -0.000000513 0.000000950 0.000005643 45 1 0.000000553 -0.000002079 -0.000002266 46 1 -0.000000597 0.000001680 -0.000000717 47 1 -0.000000032 -0.000001073 -0.000001877 48 1 -0.000000303 0.000002632 0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006828 RMS 0.000001765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002962 RMS 0.000000580 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -9.26D-10 DEPred=-8.43D-10 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.45D-04 DXMaxT set to 1.67D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00119 0.00282 0.00339 0.00432 0.00508 Eigenvalues --- 0.00730 0.01012 0.01260 0.01366 0.01532 Eigenvalues --- 0.01722 0.01816 0.01921 0.02024 0.02101 Eigenvalues --- 0.02120 0.02172 0.02179 0.02195 0.02209 Eigenvalues --- 0.02211 0.02222 0.02232 0.02237 0.02242 Eigenvalues --- 0.02266 0.02275 0.02303 0.02311 0.02323 Eigenvalues --- 0.02489 0.02531 0.02591 0.02955 0.03896 Eigenvalues --- 0.04815 0.04918 0.05218 0.05584 0.05634 Eigenvalues --- 0.05696 0.05854 0.06218 0.06696 0.07234 Eigenvalues --- 0.07437 0.08171 0.08635 0.09390 0.12466 Eigenvalues --- 0.14861 0.15558 0.15776 0.15959 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16026 0.16083 0.16148 0.16556 0.17186 Eigenvalues --- 0.17767 0.19039 0.20198 0.22006 0.22315 Eigenvalues --- 0.22739 0.22947 0.23265 0.23764 0.24106 Eigenvalues --- 0.24276 0.24556 0.24752 0.24997 0.25042 Eigenvalues --- 0.25070 0.25688 0.25935 0.26669 0.27121 Eigenvalues --- 0.27552 0.28222 0.28664 0.29463 0.31330 Eigenvalues --- 0.31983 0.32741 0.33763 0.34572 0.34667 Eigenvalues --- 0.34748 0.34794 0.34921 0.35004 0.35350 Eigenvalues --- 0.35461 0.35523 0.35543 0.35580 0.35624 Eigenvalues --- 0.35712 0.35731 0.35909 0.36028 0.36217 Eigenvalues --- 0.36370 0.40678 0.42156 0.42626 0.42885 Eigenvalues --- 0.43243 0.43553 0.45111 0.46017 0.46866 Eigenvalues --- 0.46958 0.47133 0.47637 0.47978 0.48179 Eigenvalues --- 0.48501 0.49320 0.50113 0.52006 0.52474 Eigenvalues --- 0.53059 0.54261 0.55063 0.56181 0.61796 Eigenvalues --- 0.64641 0.66015 1.30145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.39527933D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.18601717D-03 Quartic linear search produced a step of 0.15805. Iteration 1 RMS(Cart)= 0.00005917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30141 0.00000 -0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55763 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 -0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 0.00000 2.94720 R17 2.92119 -0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90053 R19 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 0.00000 2.84986 R21 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 -0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 -0.00000 0.00000 -0.00000 2.06282 R28 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 -0.00000 0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 0.00000 2.61533 R35 2.04534 -0.00000 0.00000 -0.00000 0.00000 2.04534 R36 2.61335 0.00000 -0.00000 0.00000 0.00000 2.61335 R37 2.04675 -0.00000 0.00000 -0.00000 0.00000 2.04675 R38 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 R43 2.61414 0.00000 -0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 -0.00000 0.00000 0.00000 2.04582 R47 2.64272 -0.00000 0.00000 -0.00000 -0.00000 2.64272 R48 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 0.00000 -0.00000 0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 0.00000 -0.00000 1.56096 A2 1.87882 0.00000 -0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 -0.00000 0.00001 0.00001 1.90702 A5 2.27442 -0.00000 -0.00000 -0.00000 -0.00001 2.27442 A6 1.95759 -0.00000 -0.00000 0.00000 -0.00000 1.95759 A7 1.79603 -0.00000 0.00000 -0.00001 -0.00001 1.79603 A8 1.79402 -0.00000 -0.00000 -0.00001 -0.00001 1.79402 A9 1.87239 0.00000 -0.00000 0.00001 0.00001 1.87239 A10 1.90345 -0.00000 -0.00000 -0.00000 -0.00001 1.90344 A11 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92199 A13 1.90974 -0.00000 -0.00000 -0.00001 -0.00001 1.90973 A14 1.92641 0.00000 0.00000 0.00000 0.00001 1.92642 A15 1.94306 0.00000 0.00000 0.00000 0.00001 1.94307 A16 1.97250 -0.00000 -0.00000 -0.00000 -0.00000 1.97250 A17 1.85480 -0.00000 -0.00000 -0.00001 -0.00001 1.85479 A18 1.91768 -0.00000 -0.00000 -0.00000 -0.00000 1.91768 A19 1.90046 -0.00000 0.00000 -0.00000 0.00000 1.90046 A20 1.87172 0.00000 0.00000 0.00000 0.00001 1.87173 A21 1.94786 -0.00000 -0.00000 -0.00001 -0.00001 1.94785 A22 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87554 A24 1.89762 -0.00000 -0.00000 -0.00000 -0.00001 1.89761 A25 1.94245 0.00000 0.00000 0.00001 0.00001 1.94246 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 0.00000 -0.00000 0.00000 0.00000 2.11189 A29 2.03054 -0.00000 -0.00000 -0.00000 -0.00000 2.03054 A30 1.92383 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 -0.00000 -0.00000 -0.00000 1.92022 A33 1.89922 -0.00000 0.00000 -0.00000 0.00000 1.89922 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 0.00000 -0.00000 -0.00000 1.98286 A37 2.11026 0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 0.00000 -0.00000 -0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.232169D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743894 2.565054 2 9 0 -3.543904 -1.092346 1.743328 3 9 0 -7.012281 -1.094033 -1.394600 4 8 0 -0.864939 0.257790 -1.278738 5 7 0 -2.114307 2.041053 0.697230 6 7 0 1.541044 -1.028290 0.241965 7 7 0 -1.823915 2.732760 -0.429272 8 7 0 -3.466160 3.759450 0.714434 9 7 0 8.629779 0.991893 -1.645767 10 6 0 -1.554002 -0.222518 -0.148073 11 6 0 -0.891262 -1.574443 0.258629 12 6 0 -1.417083 0.803481 1.000040 13 6 0 -3.033846 -0.459034 -0.479763 14 6 0 -0.807078 -2.534125 -0.932194 15 6 0 0.474431 -1.400021 0.874070 16 6 0 -3.958613 -0.880187 0.471265 17 6 0 -3.520164 -0.263922 -1.771319 18 6 0 2.646792 -0.984836 1.067096 19 6 0 -5.295201 -1.101215 0.199484 20 6 0 -4.854852 -0.472627 -2.096962 21 6 0 -3.095928 2.667857 1.360306 22 6 0 2.403130 -1.339631 2.362620 23 6 0 -5.719301 -0.887634 -1.100478 24 6 0 3.942745 -0.568976 0.499854 25 6 0 -2.662260 3.750470 -0.374575 26 6 0 5.123740 -0.629188 1.248026 27 6 0 4.000737 -0.101132 -0.816904 28 6 0 6.329851 -0.228379 0.701859 29 6 0 5.202443 0.301319 -1.373840 30 6 0 6.374285 0.240285 -0.614987 31 6 0 7.622222 0.656030 -1.185698 32 1 0 -1.536922 -2.014341 1.022453 33 1 0 -0.359576 1.030075 1.142961 34 1 0 -1.830272 0.414714 1.928960 35 1 0 -0.148680 -2.126491 -1.698739 36 1 0 -1.794601 -2.698534 -1.367343 37 1 0 -0.410412 -3.498542 -0.607843 38 1 0 -1.055008 1.212075 -1.357899 39 1 0 -2.820827 0.052982 -2.534433 40 1 0 -5.976133 -1.427309 0.975032 41 1 0 -5.224494 -0.319221 -3.103399 42 1 0 -3.498399 2.302347 2.294164 43 1 0 3.089281 -1.380495 3.194706 44 1 0 -2.688755 4.508194 -1.144633 45 1 0 5.108288 -0.998749 2.266739 46 1 0 3.087340 -0.056631 -1.396346 47 1 0 7.239443 -0.279399 1.288852 48 1 0 5.237920 0.664186 -2.394540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417490 0.000000 3 F 8.735694 4.677204 0.000000 4 O 4.623938 4.258239 6.295289 0.000000 5 N 5.099354 3.599481 6.180184 2.940305 0.000000 6 N 2.557118 5.302348 8.708734 3.123347 4.794760 7 N 5.968047 4.723345 6.518845 2.786880 1.353437 8 N 7.173902 4.960302 6.370188 4.795905 2.186479 9 N 9.346066 12.807364 15.782529 9.530126 11.046527 10 C 3.869322 2.879880 5.666231 1.408512 2.480370 11 C 2.834292 3.077865 6.358524 2.391917 3.841877 12 C 3.690930 2.944487 6.375037 2.407378 1.452378 13 C 5.021840 2.367146 4.131355 2.419990 2.912267 14 C 3.907853 4.089909 6.386879 2.813935 5.029525 15 C 1.747036 4.122776 7.828879 3.029328 4.309736 16 C 5.222605 1.354674 3.584978 3.732066 3.462105 17 C 6.261449 3.611038 3.609139 2.750462 3.658289 18 C 2.535370 6.228448 9.968428 4.402194 5.653394 19 C 6.520800 2.334647 2.342972 4.864078 4.498854 20 C 7.398288 4.104932 2.352436 4.137923 4.651525 21 C 5.973726 3.806116 6.089265 4.213109 1.340199 22 C 1.716439 5.984303 10.140364 5.146991 5.883008 23 C 7.482400 3.586293 1.341978 4.990852 4.980457 24 C 3.982000 7.607237 11.130015 5.192375 6.598415 25 C 7.103139 5.358701 6.590322 4.030717 2.090723 26 C 4.704287 8.694130 12.429101 6.560148 7.734526 27 C 4.972034 8.028630 11.072767 4.900707 6.653971 28 C 6.077261 9.966049 13.533550 7.478244 8.743806 29 C 6.288564 9.389229 12.294182 6.068284 7.800695 30 C 6.761104 10.281440 13.475472 7.269610 8.776153 31 C 8.190986 11.675546 14.740252 8.497009 10.013176 32 H 2.769558 2.323297 6.055466 3.302971 4.109181 33 H 3.307936 3.873636 7.430312 2.591609 2.073604 34 H 3.421711 2.289590 6.338421 3.353479 2.059810 35 H 4.373683 4.944171 6.947481 2.524723 5.193533 36 H 4.778741 3.913588 5.458878 3.100318 5.179610 37 H 3.806097 4.597451 7.070030 3.842749 5.940840 38 H 5.232173 4.595929 6.388159 0.976244 2.456190 39 H 6.478047 4.487076 4.492566 2.333283 3.859435 40 H 6.916141 2.572590 2.607648 5.834667 5.198116 41 H 8.356042 5.187762 2.591623 4.761098 5.448756 42 H 5.871239 3.439395 6.122887 4.886814 2.129363 43 H 2.452218 6.796224 11.098889 6.191246 6.709821 44 H 8.040951 6.359061 7.080982 4.627118 3.131970 45 H 4.434231 8.668514 12.661859 7.058947 7.991848 46 H 4.900542 7.409700 10.152761 3.966510 5.986691 47 H 6.776525 10.823493 14.525019 8.518339 9.655421 48 H 7.110699 9.865484 12.416063 6.217319 8.093827 6 7 8 9 10 6 N 0.000000 7 N 5.091071 0.000000 8 N 6.943902 2.249250 0.000000 9 N 7.608866 10.667249 12.630981 0.000000 10 C 3.221911 2.980871 4.500704 10.364713 0.000000 11 C 2.492925 4.460386 5.940393 10.043059 1.559593 12 C 3.560980 2.435275 3.608052 10.391114 1.545828 13 C 4.666322 3.413799 4.405520 11.811219 1.534893 14 C 3.026527 5.387667 7.027886 10.099320 2.552698 15 C 1.294375 4.905198 6.494142 8.864567 2.558481 16 C 5.506427 4.292002 4.672030 12.901710 2.568708 17 C 5.500309 3.695735 4.729631 12.215317 2.549988 18 C 1.380365 6.003903 7.746018 6.860264 4.438967 19 C 6.836766 5.210040 5.218872 14.201800 3.858688 20 C 6.832776 4.716172 5.267152 13.571429 3.841397 21 C 6.034377 2.196547 1.321286 12.220374 3.606524 22 C 2.310260 6.499764 7.947686 7.763655 4.817719 23 C 7.384752 5.360206 5.474115 14.481923 4.324254 24 C 2.458789 6.709627 8.583309 5.385934 5.545635 25 C 6.394094 1.319677 1.353616 11.693410 4.130881 26 C 3.742613 7.898476 9.660810 4.826412 6.834231 27 C 2.833887 6.489051 8.544217 4.828017 5.596177 28 C 4.876887 8.748239 10.576614 3.505721 7.929537 29 C 4.217171 7.494920 9.563694 3.506775 6.886687 30 C 5.069898 8.570729 10.535000 2.591269 7.955496 31 C 6.469612 9.701262 11.670216 1.157428 9.276400 32 H 3.324956 4.972407 6.095366 10.932459 2.140339 33 H 2.942961 2.741412 4.157401 9.412065 2.159262 34 H 4.036582 3.306756 3.916435 11.069078 2.190082 35 H 2.797775 5.294363 7.174495 9.316033 2.829242 36 H 4.062771 5.511786 6.988094 11.061847 2.770407 37 H 3.260751 6.392104 7.985265 10.147233 3.500216 38 H 3.783951 1.940631 4.073983 9.691566 1.941837 39 H 5.282372 3.550598 4.970864 11.523353 2.715779 40 H 7.563369 6.043108 5.768045 15.035086 4.718912 41 H 7.580683 5.294288 5.856889 13.992305 4.713366 42 H 6.379707 3.225873 2.149357 12.819245 4.014991 43 H 3.352576 7.361492 8.691639 7.730170 5.837393 44 H 7.103979 2.100442 2.149676 11.862746 4.965928 45 H 4.101927 8.321542 9.928306 5.627722 7.128812 46 H 2.453409 5.730302 7.871863 5.646260 4.809133 47 H 5.841965 9.704097 11.456535 3.487292 8.910256 48 H 4.845877 7.616481 9.747173 3.488949 7.208541 11 12 13 14 15 11 C 0.000000 12 C 2.545721 0.000000 13 C 2.525871 2.529364 0.000000 14 C 1.531710 3.904516 3.077205 0.000000 15 C 1.508081 2.906735 3.876380 2.488182 0.000000 16 C 3.152117 3.094142 1.391768 3.825883 4.481557 17 C 3.570613 3.639056 1.393805 3.635765 4.923981 18 C 3.676831 4.440456 5.910912 4.280967 2.220088 19 C 4.429686 4.394150 2.446937 4.845325 5.816614 20 C 4.740554 4.799805 2.435483 4.689448 6.171575 21 C 4.906256 2.534603 3.628657 6.128214 5.434290 22 C 3.915984 4.587328 6.198008 4.752689 2.437070 23 C 5.062493 5.077512 2.789383 5.183550 6.521020 24 C 4.943357 5.555320 7.045889 5.336047 3.586067 25 C 5.647307 3.482065 4.227181 6.576379 6.158368 26 C 6.168685 6.700478 8.340289 6.599754 4.727590 27 C 5.221022 5.785533 7.051746 5.389605 4.120842 28 C 7.358860 7.821038 9.440776 7.676090 5.973973 29 C 6.581541 7.050220 8.319493 6.659515 5.504703 30 C 7.539537 7.976899 9.435054 7.705190 6.302077 31 C 8.918548 9.300980 10.737481 9.016344 7.717572 32 H 1.092618 2.820458 2.629907 2.150231 2.108304 33 H 2.801472 1.090914 3.464448 4.148500 2.583261 34 H 2.761972 1.088466 2.830896 4.234239 3.117324 35 H 2.165058 4.180549 3.548310 1.089608 2.745064 36 H 2.173335 4.243952 2.709038 1.091597 3.443627 37 H 2.164289 4.701709 4.017141 1.092084 2.717131 38 H 3.225625 2.420314 2.734872 3.778453 3.760839 39 H 3.764694 3.876370 2.128192 3.649037 4.958611 40 H 5.137197 5.075626 3.422140 5.619758 6.451411 41 H 5.626341 5.709208 3.420812 5.397545 7.033217 42 H 5.096083 2.872844 3.941536 6.406563 5.613160 43 H 4.950039 5.467506 7.200243 5.791700 3.496166 44 H 6.496045 4.465610 5.023395 7.292468 6.999137 45 H 6.352836 6.887164 8.609814 6.897979 4.855222 46 H 4.568585 5.174194 6.202497 4.638955 3.713055 47 H 8.297401 8.728773 10.425964 8.646580 6.869733 48 H 7.043979 7.472057 8.564467 6.993544 6.134786 16 17 18 19 20 16 C 0.000000 17 C 2.366686 0.000000 18 C 6.633049 6.826981 0.000000 19 C 1.381733 2.781345 7.990090 0.000000 20 C 2.750479 1.389602 8.157713 2.421300 0.000000 21 C 3.758089 4.310729 6.812266 4.515552 4.990907 22 C 6.652825 7.302877 1.365150 8.000018 8.562585 23 C 2.360181 2.382278 8.642878 1.383972 1.382925 24 C 7.907536 7.806811 1.474516 9.258139 9.173355 25 C 4.882515 4.336154 7.258620 5.549844 5.060496 26 C 9.118963 9.163348 2.508883 10.482203 10.525481 27 C 8.100467 7.582966 2.482650 9.404663 8.955335 28 C 10.311669 10.155820 3.777638 11.668593 11.532157 29 C 9.419411 8.749935 3.760813 10.707146 10.112917 30 C 10.450080 9.974540 4.269019 11.774544 11.348921 31 C 11.799204 11.195626 5.702843 13.109785 12.561117 32 H 2.730330 3.847386 4.308751 3.954205 4.807940 33 H 4.129569 4.489630 3.619927 5.458291 5.741317 34 H 2.886430 4.124118 4.769241 4.158709 5.113072 35 H 4.558265 3.852446 4.094860 5.580424 5.004189 36 H 3.371915 3.011329 5.346889 4.154585 3.853848 37 H 4.539822 4.635407 4.297747 5.500920 5.579129 38 H 4.019243 2.902839 4.940682 5.075035 4.221759 39 H 3.346577 1.082517 6.628946 3.863806 2.145904 40 H 2.150235 3.863638 8.634761 1.082349 3.406733 41 H 3.833453 2.163847 8.932705 3.394931 1.083091 42 H 3.696388 4.807740 7.076344 4.381828 5.368653 43 H 7.572334 8.342236 2.208862 8.907799 9.588285 44 H 5.767002 4.884370 7.970771 6.329746 5.514299 45 H 9.243726 9.554898 2.738302 10.607385 10.889575 46 H 7.335643 6.621381 2.669118 8.596791 7.983879 47 H 11.243925 11.186332 4.651802 12.608703 12.560774 48 H 9.755723 8.829146 4.627757 10.990552 10.160952 21 22 23 24 25 21 C 0.000000 22 C 6.877807 0.000000 23 C 5.057575 8.841450 0.000000 24 C 7.794894 2.536577 9.798865 0.000000 25 C 2.090438 7.685020 5.602182 7.940298 0.000000 26 C 8.856978 3.024693 11.097469 1.399334 9.079429 27 C 7.922765 3.767705 9.755929 1.398603 7.708828 28 C 9.882663 4.405922 12.201029 2.419729 9.891815 29 C 9.052017 4.948738 10.989670 2.419707 8.645735 30 C 9.973957 5.208872 12.155769 2.794666 9.697336 31 C 11.198586 6.619074 13.430801 4.228507 10.770518 32 H 4.946476 4.216075 4.823754 5.691128 6.037476 33 H 3.196434 3.838700 6.118601 4.634708 3.873734 34 H 2.646111 4.602986 5.098838 6.028078 4.138327 35 H 6.405451 4.860609 5.737989 4.898920 6.527647 36 H 6.158869 5.777558 4.330572 6.398326 6.582406 37 H 7.007858 4.626074 5.936652 5.362772 7.594301 38 H 3.697741 5.684380 5.121589 5.621470 3.161271 39 H 4.699175 7.294533 3.367809 7.439061 4.285037 40 H 5.021394 8.493829 2.159850 9.967280 6.293853 41 H 5.777378 9.439240 2.140005 9.853126 5.529368 42 H 1.080588 6.935181 5.160618 8.175247 3.149342 43 H 7.616494 1.079278 9.812372 2.940951 8.493927 44 H 3.134861 8.510298 6.188790 8.512273 1.080665 45 H 9.031875 2.728236 11.339629 2.159879 9.482248 46 H 7.297586 4.030392 8.850708 2.142379 6.971079 47 H 10.747619 5.066260 13.191206 3.402145 10.818990 48 H 9.357702 5.889133 11.141967 3.402305 8.718844 26 27 28 29 30 26 C 0.000000 27 C 2.409131 0.000000 28 C 1.383347 2.783451 0.000000 29 C 2.783203 1.384284 2.420776 0.000000 30 C 2.406380 2.406463 1.398465 1.397425 0.000000 31 C 3.717150 3.718125 2.452605 2.452865 1.433842 32 H 6.806905 6.140787 8.073324 7.518214 8.387595 33 H 5.729830 4.912538 6.821049 6.148287 7.004215 34 H 7.064821 6.465798 8.276893 7.770485 8.591674 35 H 6.222841 4.700784 7.164989 5.885094 7.023191 36 H 7.680220 6.374592 8.740136 7.613000 8.713976 37 H 6.504174 5.571744 7.605289 6.821278 7.746676 38 H 6.953993 5.251452 7.800875 6.323403 7.529322 39 H 8.825446 7.036149 9.710183 8.110580 9.395181 40 H 11.131878 10.222902 12.367267 11.552745 12.563513 41 H 11.230180 9.506867 12.165161 10.587609 11.875896 42 H 9.166765 8.467143 10.272999 9.652099 10.496911 43 H 2.914284 4.308194 4.247700 5.307125 5.285068 44 H 9.651559 8.130351 10.352773 8.945465 10.031663 45 H 1.083785 3.397239 2.129445 3.866893 3.382647 46 H 3.386362 1.082603 3.865985 2.145296 3.391561 47 H 2.144812 3.867195 1.083754 3.402431 2.154803 48 H 3.867058 2.145989 3.402451 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792688 0.000000 33 H 8.322960 3.266364 0.000000 34 H 9.955349 2.609237 1.777474 0.000000 35 H 8.269979 3.056907 4.252487 4.737688 0.000000 36 H 9.998132 2.499128 4.718415 4.534225 1.773728 37 H 9.061875 2.475832 4.855540 4.874930 1.772309 38 H 8.696733 4.038325 2.602124 3.469908 3.476151 39 H 10.547038 4.309717 4.531632 4.586276 3.548078 40 H 13.925671 4.478108 6.132915 4.635859 6.449583 41 H 13.025621 5.787424 6.596939 6.114250 5.568051 42 H 11.768093 4.909016 3.577171 2.545423 6.839482 43 H 6.624419 5.149971 4.681359 5.387661 5.914956 44 H 11.007139 6.968963 4.770270 5.190429 7.125874 45 H 4.580118 6.836555 5.939406 7.089118 6.680758 46 H 4.595369 5.573779 4.417040 5.955060 3.853256 47 H 2.673003 8.950172 7.712399 9.118732 8.180575 48 H 2.673250 8.046666 6.631723 8.289405 6.106347 36 37 38 39 40 36 H 0.000000 37 H 1.769980 0.000000 38 H 3.979943 4.813314 0.000000 39 H 3.160075 4.704802 2.417818 0.000000 40 H 4.958623 6.145954 6.051973 4.946065 0.000000 41 H 4.520972 6.285799 4.772447 2.497974 4.292601 42 H 6.427937 7.183844 4.527297 5.369739 4.667934 43 H 6.811888 5.585101 6.680027 8.355074 9.333320 44 H 7.265400 8.341871 3.684972 4.668823 7.108448 45 H 7.984089 6.705835 7.484114 9.328893 11.167657 46 H 5.551021 4.970186 4.332452 6.017781 9.468301 47 H 9.722218 8.513554 8.833329 10.767405 13.269048 48 H 7.862529 7.240458 6.401230 8.083102 11.894677 41 42 43 44 45 41 H 0.000000 42 H 6.243854 0.000000 43 H 10.483858 7.600778 0.000000 44 H 5.794021 4.164926 9.321600 0.000000 45 H 11.664756 9.218083 2.254605 10.136950 0.000000 46 H 8.489380 7.909273 4.778115 7.366428 4.288357 47 H 13.215263 11.089513 4.697716 11.287693 2.452662 48 H 10.532411 10.049417 6.327484 8.897800 4.950725 46 47 48 46 H 0.000000 47 H 4.949735 0.000000 48 H 2.478097 4.296956 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747182 0.0627371 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4857441053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3001. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3456 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3001. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2506 996. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000888 -0.000003077 -0.000001194 2 9 0.000000371 -0.000002207 0.000000050 3 9 -0.000000716 0.000001151 0.000000061 4 8 -0.000000474 0.000001482 0.000000965 5 7 0.000000778 -0.000000532 0.000002559 6 7 -0.000001003 -0.000000256 -0.000000992 7 7 -0.000001853 0.000000300 0.000004586 8 7 0.000000056 -0.000000615 0.000004874 9 7 -0.000000825 0.000001955 -0.000000184 10 6 -0.000000307 -0.000000402 0.000000278 11 6 0.000000211 0.000000100 -0.000001870 12 6 0.000000332 -0.000001580 0.000001164 13 6 0.000000170 0.000000259 0.000001060 14 6 -0.000000249 0.000001544 -0.000001782 15 6 0.000000717 -0.000000711 -0.000002835 16 6 0.000001205 -0.000000158 -0.000001012 17 6 -0.000000242 0.000001728 0.000000474 18 6 0.000001706 -0.000001311 -0.000000896 19 6 -0.000001393 -0.000000552 -0.000001104 20 6 -0.000000122 0.000002118 0.000000205 21 6 0.000000080 -0.000001860 0.000002956 22 6 -0.000000134 -0.000002108 -0.000002521 23 6 0.000000475 0.000000705 0.000001808 24 6 -0.000000240 -0.000000569 -0.000001429 25 6 0.000000705 0.000000538 0.000003379 26 6 -0.000000331 -0.000001114 -0.000002013 27 6 -0.000000082 0.000000750 0.000000220 28 6 0.000000161 -0.000000187 -0.000002379 29 6 -0.000000132 0.000001715 -0.000000827 30 6 -0.000000281 0.000000631 0.000000093 31 6 0.000000647 0.000001827 -0.000001577 32 1 0.000000214 -0.000001443 -0.000001619 33 1 0.000000291 -0.000001268 0.000001247 34 1 0.000000459 -0.000002098 0.000001050 35 1 -0.000000212 0.000001665 -0.000002274 36 1 -0.000000321 0.000001244 -0.000002522 37 1 0.000000284 0.000000449 -0.000003724 38 1 -0.000000396 0.000001150 0.000001628 39 1 -0.000000681 0.000002637 0.000000501 40 1 0.000000489 -0.000001237 -0.000000143 41 1 -0.000000441 0.000003101 0.000000873 42 1 0.000000438 -0.000002846 0.000003347 43 1 0.000000562 -0.000003198 -0.000001845 44 1 -0.000000644 0.000001333 0.000005612 45 1 0.000000514 -0.000002274 -0.000001739 46 1 -0.000000432 0.000001599 -0.000000800 47 1 0.000000190 -0.000001092 -0.000001596 48 1 -0.000000430 0.000002711 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005612 RMS 0.000001558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001115 RMS 0.000000253 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= -2.51D-10 DEPred=-2.23D-10 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.01D-04 DXMaxT set to 1.67D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00113 0.00291 0.00332 0.00418 0.00508 Eigenvalues --- 0.00726 0.01010 0.01255 0.01369 0.01532 Eigenvalues --- 0.01758 0.01817 0.01970 0.02042 0.02107 Eigenvalues --- 0.02120 0.02172 0.02181 0.02191 0.02209 Eigenvalues --- 0.02212 0.02222 0.02231 0.02237 0.02242 Eigenvalues --- 0.02266 0.02276 0.02303 0.02311 0.02324 Eigenvalues --- 0.02487 0.02531 0.02634 0.02954 0.03912 Eigenvalues --- 0.04776 0.04931 0.05425 0.05586 0.05687 Eigenvalues --- 0.05749 0.05872 0.06271 0.06676 0.07252 Eigenvalues --- 0.07474 0.08243 0.08548 0.09386 0.12411 Eigenvalues --- 0.14765 0.15079 0.15854 0.15963 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16008 Eigenvalues --- 0.16050 0.16091 0.16166 0.16556 0.17276 Eigenvalues --- 0.17795 0.18893 0.20126 0.21971 0.22294 Eigenvalues --- 0.22756 0.22837 0.23494 0.23814 0.24131 Eigenvalues --- 0.24359 0.24587 0.24777 0.24987 0.25045 Eigenvalues --- 0.25168 0.25791 0.25890 0.26676 0.27122 Eigenvalues --- 0.27533 0.28612 0.28923 0.29546 0.31279 Eigenvalues --- 0.31856 0.32586 0.34189 0.34585 0.34655 Eigenvalues --- 0.34736 0.34781 0.34908 0.35019 0.35237 Eigenvalues --- 0.35498 0.35527 0.35539 0.35612 0.35629 Eigenvalues --- 0.35711 0.35738 0.35850 0.35999 0.36186 Eigenvalues --- 0.36695 0.40757 0.42156 0.42351 0.42826 Eigenvalues --- 0.43275 0.43993 0.45064 0.45904 0.46748 Eigenvalues --- 0.46965 0.47123 0.47649 0.48014 0.48187 Eigenvalues --- 0.48702 0.49477 0.50045 0.51318 0.52409 Eigenvalues --- 0.52806 0.53524 0.55777 0.56216 0.62183 Eigenvalues --- 0.64538 0.67700 1.30664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.04171204D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13388535D-03 Quartic linear search produced a step of -0.04278. Iteration 1 RMS(Cart)= 0.00004020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 -0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 -0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55796 0.00000 -0.00000 0.00000 0.00000 2.55796 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 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0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 -0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.810970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743897 2.565049 2 9 0 -3.543912 -1.092363 1.743321 3 9 0 -7.012276 -1.094024 -1.394622 4 8 0 -0.864940 0.257801 -1.278726 5 7 0 -2.114306 2.041049 0.697251 6 7 0 1.541045 -1.028299 0.241958 7 7 0 -1.823917 2.732762 -0.429246 8 7 0 -3.466160 3.759446 0.714468 9 7 0 8.629782 0.991877 -1.645776 10 6 0 -1.554003 -0.222518 -0.148067 11 6 0 -0.891263 -1.574445 0.258623 12 6 0 -1.417083 0.803473 1.000054 13 6 0 -3.033845 -0.459030 -0.479762 14 6 0 -0.807080 -2.534117 -0.932208 15 6 0 0.474431 -1.400027 0.874063 16 6 0 -3.958616 -0.880191 0.471257 17 6 0 -3.520158 -0.263908 -1.771319 18 6 0 2.646791 -0.984837 1.067092 19 6 0 -5.295203 -1.101218 0.199469 20 6 0 -4.854844 -0.472611 -2.096968 21 6 0 -3.095928 2.667848 1.360331 22 6 0 2.403124 -1.339621 2.362618 23 6 0 -5.719298 -0.887627 -1.100492 24 6 0 3.942744 -0.568978 0.499850 25 6 0 -2.662261 3.750474 -0.374542 26 6 0 5.123728 -0.629119 1.248045 27 6 0 4.000749 -0.101207 -0.816932 28 6 0 6.329839 -0.228313 0.701876 29 6 0 5.202455 0.301240 -1.373873 30 6 0 6.374285 0.240276 -0.614996 31 6 0 7.622223 0.656016 -1.185710 32 1 0 -1.536921 -2.014350 1.022444 33 1 0 -0.359575 1.030067 1.142972 34 1 0 -1.830269 0.414703 1.928974 35 1 0 -0.148694 -2.126471 -1.698758 36 1 0 -1.794604 -2.698537 -1.367347 37 1 0 -0.410396 -3.498531 -0.607869 38 1 0 -1.055016 1.212085 -1.357882 39 1 0 -2.820820 0.053004 -2.534428 40 1 0 -5.976138 -1.427319 0.975012 41 1 0 -5.224481 -0.319196 -3.103407 42 1 0 -3.498397 2.302329 2.294186 43 1 0 3.089271 -1.380479 3.194708 44 1 0 -2.688756 4.508205 -1.144594 45 1 0 5.108267 -0.998617 2.266781 46 1 0 3.087360 -0.056759 -1.396393 47 1 0 7.239421 -0.279277 1.288889 48 1 0 5.237940 0.664050 -2.394592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417495 0.000000 3 F 8.735697 4.677204 0.000000 4 O 4.623930 4.258239 6.295284 0.000000 5 N 5.099342 3.599487 6.180189 2.940301 0.000000 6 N 2.557119 5.302356 8.708732 3.123347 4.794766 7 N 5.968036 4.723348 6.518843 2.786877 1.353436 8 N 7.173891 4.960306 6.370194 4.795903 2.186480 9 N 9.346068 12.807376 15.782524 9.530129 11.046536 10 C 3.869315 2.879881 5.666231 1.408511 2.480370 11 C 2.834292 3.077869 6.358524 2.391916 3.841878 12 C 3.690917 2.944494 6.375042 2.407375 1.452378 13 C 5.021836 2.367145 4.131356 2.419987 2.912268 14 C 3.907859 4.089910 6.386874 2.813935 5.029525 15 C 1.747038 4.122784 7.828879 3.029324 4.309736 16 C 5.222607 1.354674 3.584979 3.732063 3.462109 17 C 6.261444 3.611038 3.609139 2.750456 3.658290 18 C 2.535371 6.228455 9.968427 4.402189 5.653389 19 C 6.520804 2.334647 2.342973 4.864075 4.498860 20 C 7.398285 4.104931 2.352437 4.137917 4.651527 21 C 5.973714 3.806121 6.089272 4.213105 1.340199 22 C 1.716439 5.984305 10.140362 5.146978 5.882989 23 C 7.482401 3.586292 1.341978 4.990848 4.980461 24 C 3.982000 7.607245 11.130012 5.192372 6.598414 25 C 7.103128 5.358705 6.590323 4.030716 2.090724 26 C 4.704288 8.694129 12.429096 6.560133 7.734488 27 C 4.972035 8.028648 11.072766 4.900722 6.654014 28 C 6.077262 9.966050 13.533543 7.478231 8.743775 29 C 6.288566 9.389247 12.294179 6.068296 7.800735 30 C 6.761106 10.281450 13.475466 7.269610 8.776158 31 C 8.190989 11.675557 14.740246 8.497009 10.013184 32 H 2.769559 2.323303 6.055470 3.302970 4.109183 33 H 3.307923 3.873646 7.430315 2.591603 2.073604 34 H 3.421698 2.289605 6.338435 3.353478 2.059811 35 H 4.373697 4.944167 6.947460 2.524716 5.193526 36 H 4.778741 3.913582 5.458874 3.100333 5.179618 37 H 3.806102 4.597463 7.070040 3.842745 5.940841 38 H 5.232167 4.595927 6.388148 0.976243 2.456186 39 H 6.478041 4.487077 4.492565 2.333280 3.859434 40 H 6.916147 2.572589 2.607650 5.834664 5.198122 41 H 8.356038 5.187761 2.591624 4.761090 5.448756 42 H 5.871225 3.439398 6.122897 4.886807 2.129361 43 H 2.452215 6.796224 11.098886 6.191232 6.709795 44 H 8.040940 6.359064 7.080982 4.627118 3.131971 45 H 4.434232 8.668507 12.661854 7.058924 7.991781 46 H 4.900543 7.409727 10.152762 3.966544 5.986775 47 H 6.776525 10.823488 14.525010 8.518320 9.655369 48 H 7.110701 9.865508 12.416061 6.217343 8.093896 6 7 8 9 10 6 N 0.000000 7 N 5.091078 0.000000 8 N 6.943910 2.249249 0.000000 9 N 7.608866 10.667262 12.630995 0.000000 10 C 3.221913 2.980872 4.500705 10.364718 0.000000 11 C 2.492925 4.460386 5.940395 10.043060 1.559593 12 C 3.560986 2.435276 3.608054 10.391122 1.545828 13 C 4.666322 3.413797 4.405522 11.811220 1.534891 14 C 3.026523 5.387666 7.027887 10.099316 2.552697 15 C 1.294374 4.905198 6.494143 8.864567 2.558480 16 C 5.506431 4.292002 4.672034 12.901714 2.568708 17 C 5.500305 3.695730 4.729633 12.215311 2.549986 18 C 1.380366 6.003899 7.746015 6.860264 4.438965 19 C 6.836769 5.210040 5.218877 14.201803 3.858688 20 C 6.832771 4.716167 5.267155 13.571421 3.841395 21 C 6.034383 2.196545 1.321287 12.220386 3.606523 22 C 2.310260 6.499746 7.947666 7.763657 4.817708 23 C 7.384751 5.360203 5.474121 14.481919 4.324254 24 C 2.458789 6.709627 8.583309 5.385936 5.545634 25 C 6.394100 1.319677 1.353617 11.693422 4.130882 26 C 3.742616 7.898438 9.660765 4.826411 6.834218 27 C 2.833883 6.489100 8.544271 4.828019 5.596192 28 C 4.876889 8.748208 10.576577 3.505720 7.929527 29 C 4.217168 7.494967 9.563747 3.506777 6.886700 30 C 5.069898 8.570736 10.535008 2.591270 7.955498 31 C 6.469612 9.701272 11.670227 1.157428 9.276403 32 H 3.324956 4.972409 6.095370 10.932459 2.140339 33 H 2.942967 2.741412 4.157404 9.412073 2.159261 34 H 4.036587 3.306757 3.916437 11.069084 2.190085 35 H 2.797781 5.294354 7.174487 9.316037 2.829236 36 H 4.062771 5.511797 6.988104 11.061849 2.770416 37 H 3.260732 6.392102 7.985268 10.147208 3.500217 38 H 3.783958 1.940628 4.073979 9.691579 1.941835 39 H 5.282367 3.550593 4.970865 11.523345 2.715779 40 H 7.563374 6.043107 5.768050 15.035090 4.718912 41 H 7.580675 5.294282 5.856892 13.992291 4.713363 42 H 6.379710 3.225870 2.149358 12.819256 4.014987 43 H 3.352576 7.361468 8.691611 7.730176 5.837380 44 H 7.103986 2.100444 2.149676 11.862759 4.965930 45 H 4.101934 8.321475 9.928225 5.627720 7.128791 46 H 2.453401 5.730397 7.871962 5.646262 4.809163 47 H 5.841968 9.704044 11.456471 3.487290 8.910239 48 H 4.845872 7.616561 9.747262 3.488952 7.208562 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529365 0.000000 14 C 1.531710 3.904517 3.077203 0.000000 15 C 1.508080 2.906735 3.876379 2.488181 0.000000 16 C 3.152119 3.094147 1.391767 3.825881 4.481560 17 C 3.570611 3.639057 1.393805 3.635760 4.923977 18 C 3.676831 4.440453 5.910910 4.280969 2.220089 19 C 4.429688 4.394156 2.446937 4.845322 5.816617 20 C 4.740551 4.799806 2.435483 4.689443 6.171572 21 C 4.906257 2.534603 3.628658 6.128213 5.434291 22 C 3.915983 4.587311 6.197999 4.752694 2.437069 23 C 5.062493 5.077516 2.789384 5.183545 6.521020 24 C 4.943357 5.555319 7.045887 5.336046 3.586067 25 C 5.647308 3.482067 4.227181 6.576379 6.158368 26 C 6.168688 6.700449 8.340278 6.599773 4.727592 27 C 5.221018 5.785567 7.051754 5.389578 4.120839 28 C 7.358862 7.821016 9.440766 7.676104 5.973974 29 C 6.581537 7.050251 8.319500 6.659491 5.504701 30 C 7.539536 7.976903 9.435053 7.705185 6.302077 31 C 8.918548 9.300987 10.737480 9.016338 7.717572 32 H 1.092618 2.820460 2.629909 2.150230 2.108304 33 H 2.801472 1.090914 3.464447 4.148498 2.583260 34 H 2.761977 1.088466 2.830903 4.234243 3.117326 35 H 2.165059 4.180547 3.548296 1.089608 2.745070 36 H 2.173335 4.243958 2.709043 1.091597 3.443627 37 H 2.164289 4.701710 4.017146 1.092084 2.717123 38 H 3.225624 2.420314 2.734864 3.778452 3.760839 39 H 3.764693 3.876370 2.128194 3.649035 4.958607 40 H 5.137199 5.075632 3.422139 5.619755 6.451416 41 H 5.626337 5.709208 3.420812 5.397538 7.033211 42 H 5.096081 2.872841 3.941535 6.406560 5.613158 43 H 4.950037 5.467484 7.200232 5.791706 3.496164 44 H 6.496047 4.465613 5.023396 7.292469 6.999137 45 H 6.352845 6.887113 8.609799 6.898016 4.855228 46 H 4.568577 5.174260 6.202515 4.638904 3.713050 47 H 8.297405 8.728736 10.425950 8.646603 6.869735 48 H 7.043972 7.472108 8.564480 6.993504 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633051 6.826974 0.000000 19 C 1.381733 2.781345 7.990093 0.000000 20 C 2.750478 1.389601 8.157707 2.421299 0.000000 21 C 3.758093 4.310730 6.812262 4.515559 4.990911 22 C 6.652823 7.302867 1.365150 8.000018 8.562577 23 C 2.360181 2.382279 8.642877 1.383972 1.382926 24 C 7.907538 7.806804 1.474515 9.258141 9.173348 25 C 4.882517 4.336154 7.258616 5.549846 5.060496 26 C 9.118958 9.163335 2.508883 10.482200 10.525470 27 C 8.100477 7.582966 2.482649 9.404670 8.955332 28 C 10.311665 10.155806 3.777638 11.668589 11.532144 29 C 9.419421 8.749933 3.760813 10.707152 10.112911 30 C 10.450083 9.974532 4.269020 11.774545 11.348911 31 C 11.799208 11.195618 5.702844 13.109786 12.561107 32 H 2.730335 3.847387 4.308752 3.954210 4.807942 33 H 4.129574 4.489627 3.619921 5.458296 5.741315 34 H 2.886443 4.124125 4.769237 4.158723 5.113081 35 H 4.558254 3.852425 4.094874 5.580409 5.004166 36 H 3.371912 3.011337 5.346892 4.154580 3.853850 37 H 4.539833 4.635410 4.297737 5.500932 5.579134 38 H 4.019236 2.902828 4.940682 5.075027 4.221746 39 H 3.346577 1.082517 6.628939 3.863806 2.145902 40 H 2.150235 3.863637 8.634765 1.082349 3.406733 41 H 3.833452 2.163846 8.932696 3.394930 1.083091 42 H 3.696391 4.807741 7.076338 4.381835 5.368657 43 H 7.572330 8.342224 2.208862 8.907797 9.588275 44 H 5.767003 4.884370 7.970767 6.329747 5.514298 45 H 9.243717 9.554882 2.738304 10.607380 10.889563 46 H 7.335662 6.621388 2.669117 8.596804 7.983881 47 H 11.243916 11.186315 4.651802 12.608697 12.560759 48 H 9.755738 8.829149 4.627757 10.990561 10.160949 21 22 23 24 25 21 C 0.000000 22 C 6.877788 0.000000 23 C 5.057581 8.841447 0.000000 24 C 7.794894 2.536577 9.798862 0.000000 25 C 2.090438 7.685001 5.602183 7.940297 0.000000 26 C 8.856937 3.024693 11.097462 1.399334 9.079385 27 C 7.922813 3.767706 9.755931 1.398603 7.708881 28 C 9.882631 4.405923 12.201022 2.419729 9.891778 29 C 9.052064 4.948741 10.989669 2.419708 8.645786 30 C 9.973964 5.208875 12.155765 2.794667 9.697343 31 C 11.198596 6.619077 13.430796 4.228509 10.770528 32 H 4.946478 4.216075 4.823758 5.691128 6.037479 33 H 3.196436 3.838680 6.118604 4.634706 3.873735 34 H 2.646112 4.602968 5.098851 6.028076 4.138328 35 H 6.405444 4.860626 5.737969 4.898931 6.527637 36 H 6.158876 5.777561 4.330569 6.398329 6.582418 37 H 7.007861 4.626076 5.936661 5.362756 7.594301 38 H 3.697736 5.684370 5.121579 5.621473 3.161267 39 H 4.699174 7.294522 3.367809 7.439052 4.285035 40 H 5.021401 8.493831 2.159850 9.967284 6.293855 41 H 5.777380 9.439229 2.140006 9.853114 5.529366 42 H 1.080588 6.935160 5.160626 8.175245 3.149343 43 H 7.616467 1.079278 9.812367 2.940954 8.493900 44 H 3.134860 8.510279 6.188791 8.512272 1.080665 45 H 9.031801 2.728235 11.339622 2.159880 9.482170 46 H 7.297675 4.030394 8.850714 2.142379 6.971179 47 H 10.747562 5.066260 13.191195 3.402145 10.818927 48 H 9.357778 5.889136 11.141969 3.402306 8.718933 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783203 1.384284 2.420775 0.000000 30 C 2.406380 2.406463 1.398465 1.397425 0.000000 31 C 3.717151 3.718126 2.452605 2.452866 1.433842 32 H 6.806909 6.140783 8.073327 7.518210 8.387594 33 H 5.729794 4.912579 6.821022 6.148322 7.004219 34 H 7.064792 6.465828 8.276871 7.770513 8.591677 35 H 6.222873 4.700765 7.165015 5.885076 7.023196 36 H 7.680240 6.374574 8.740152 7.612985 8.713977 37 H 6.504188 5.571689 7.605296 6.821225 7.746652 38 H 6.953975 5.251488 7.800861 6.323435 7.529330 39 H 8.825431 7.036148 9.710168 8.110576 9.395171 40 H 11.131877 10.222911 12.367266 11.552753 12.563516 41 H 11.230165 9.506858 12.165145 10.587597 11.875882 42 H 9.166724 8.467186 10.272966 9.652142 10.496917 43 H 2.914284 4.308199 4.247702 5.307132 5.285074 44 H 9.651514 8.130407 10.352734 8.945520 10.031670 45 H 1.083785 3.397238 2.129445 3.866893 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867058 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322966 3.266366 0.000000 34 H 9.955355 2.609243 1.777473 0.000000 35 H 8.269982 3.056908 4.252485 4.737689 0.000000 36 H 9.998132 2.499122 4.718421 4.534232 1.773728 37 H 9.061850 2.475837 4.855535 4.874937 1.772308 38 H 8.696743 4.038324 2.602123 3.469907 3.476143 39 H 10.547028 4.309720 4.531628 4.586281 3.548058 40 H 13.925675 4.478113 6.132922 4.635873 6.449570 41 H 13.025606 5.787425 6.596935 6.114257 5.568024 42 H 11.768102 4.909016 3.577171 2.545420 6.839472 43 H 6.624426 5.149969 4.681334 5.387637 5.914975 44 H 11.007149 6.968967 4.770271 5.190431 7.125864 45 H 4.580117 6.836565 5.939343 7.089067 6.680808 46 H 4.595369 5.573770 4.417118 5.955117 3.853204 47 H 2.673003 8.950176 7.712354 9.118694 8.180612 48 H 2.673250 8.046658 6.631780 8.289450 6.106310 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979954 4.813310 0.000000 39 H 3.160091 4.704804 2.417807 0.000000 40 H 4.958615 6.145967 6.051965 4.946065 0.000000 41 H 4.520976 6.285801 4.772433 2.497970 4.292601 42 H 6.427938 7.183846 4.527289 5.369738 4.667942 43 H 6.811891 5.585105 6.680013 8.355061 9.333321 44 H 7.265414 8.341871 3.684970 4.668821 7.108449 45 H 7.984125 6.705880 7.484080 9.328877 11.167654 46 H 5.550983 4.970097 4.332520 6.017787 9.468315 47 H 9.722244 8.513577 8.833303 10.767386 13.269043 48 H 7.862500 7.240384 6.401282 8.083103 11.894688 41 42 43 44 45 41 H 0.000000 42 H 6.243858 0.000000 43 H 10.483847 7.600749 0.000000 44 H 5.794018 4.164927 9.321573 0.000000 45 H 11.664743 9.218008 2.254598 10.136870 0.000000 46 H 8.489374 7.909354 4.778121 7.366533 4.288357 47 H 13.215245 11.089457 4.697716 11.287626 2.452660 48 H 10.532400 10.049487 6.327491 8.897895 4.950725 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747180 0.0627370 0.0596138 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4858081197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2438 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3159 599. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000273 -0.000002187 -0.000001744 2 9 0.000000455 -0.000001996 -0.000000328 3 9 -0.000000661 0.000001160 0.000000137 4 8 0.000000058 0.000001334 0.000000428 5 7 -0.000000391 -0.000000402 0.000002896 6 7 -0.000000644 -0.000000172 -0.000000740 7 7 -0.000000410 0.000000674 0.000003445 8 7 0.000000461 -0.000001488 0.000004850 9 7 -0.000000806 0.000001893 -0.000000403 10 6 -0.000000120 -0.000000278 0.000000491 11 6 0.000000318 -0.000000268 -0.000001628 12 6 0.000000403 -0.000001411 0.000000930 13 6 -0.000000227 0.000000279 0.000000443 14 6 -0.000000260 0.000001110 -0.000002346 15 6 0.000000728 -0.000001086 -0.000002162 16 6 0.000000829 -0.000000539 -0.000000030 17 6 -0.000000502 0.000001843 0.000000297 18 6 0.000000755 -0.000000795 -0.000001306 19 6 -0.000000896 -0.000000472 -0.000000736 20 6 -0.000000428 0.000002009 0.000000455 21 6 0.000000058 -0.000001760 0.000003679 22 6 0.000000564 -0.000002837 -0.000002001 23 6 0.000000579 0.000000872 0.000001048 24 6 0.000000032 -0.000000440 -0.000001367 25 6 0.000000041 0.000000375 0.000004028 26 6 0.000000218 -0.000001000 -0.000001873 27 6 -0.000000193 0.000000959 -0.000000620 28 6 -0.000000132 -0.000000458 -0.000001777 29 6 -0.000000246 0.000001587 -0.000000406 30 6 -0.000000186 0.000000740 -0.000000659 31 6 0.000000455 0.000001871 -0.000001016 32 1 0.000000264 -0.000001353 -0.000001621 33 1 0.000000206 -0.000001220 0.000001308 34 1 0.000000188 -0.000002196 0.000001004 35 1 -0.000000283 0.000001755 -0.000002098 36 1 -0.000000250 0.000001318 -0.000002485 37 1 0.000000087 0.000000555 -0.000003630 38 1 -0.000000240 0.000001524 0.000001565 39 1 -0.000000542 0.000002530 0.000000706 40 1 0.000000449 -0.000001290 -0.000000128 41 1 -0.000000546 0.000003074 0.000000844 42 1 0.000000273 -0.000002573 0.000003331 43 1 0.000000783 -0.000003327 -0.000001945 44 1 -0.000000513 0.000001185 0.000005461 45 1 0.000000504 -0.000002343 -0.000001821 46 1 -0.000000312 0.000001621 -0.000000645 47 1 0.000000307 -0.000001140 -0.000001579 48 1 -0.000000500 0.000002761 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005461 RMS 0.000001502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000676 RMS 0.000000151 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 21 DE= 2.64D-11 DEPred=-4.81D-11 R=-5.48D-01 Trust test=-5.48D-01 RLast= 1.29D-04 DXMaxT set to 8.34D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00113 0.00275 0.00325 0.00410 0.00515 Eigenvalues --- 0.00719 0.01010 0.01268 0.01398 0.01535 Eigenvalues --- 0.01733 0.01817 0.01974 0.02099 0.02111 Eigenvalues --- 0.02119 0.02172 0.02182 0.02198 0.02209 Eigenvalues --- 0.02213 0.02226 0.02230 0.02237 0.02242 Eigenvalues --- 0.02267 0.02276 0.02303 0.02311 0.02324 Eigenvalues --- 0.02492 0.02532 0.02655 0.02958 0.03916 Eigenvalues --- 0.04803 0.04933 0.05387 0.05587 0.05682 Eigenvalues --- 0.05701 0.05865 0.06299 0.06685 0.07265 Eigenvalues --- 0.07488 0.08217 0.08552 0.09382 0.12471 Eigenvalues --- 0.14622 0.15207 0.15883 0.15962 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16008 Eigenvalues --- 0.16046 0.16092 0.16130 0.16583 0.17207 Eigenvalues --- 0.17819 0.19068 0.20381 0.21959 0.22231 Eigenvalues --- 0.22766 0.22809 0.23401 0.23738 0.24103 Eigenvalues --- 0.24234 0.24576 0.24776 0.24972 0.25027 Eigenvalues --- 0.25223 0.25801 0.25872 0.26721 0.27084 Eigenvalues --- 0.27560 0.28642 0.28998 0.29590 0.31329 Eigenvalues --- 0.31710 0.32682 0.34177 0.34583 0.34663 Eigenvalues --- 0.34725 0.34769 0.34902 0.35042 0.35160 Eigenvalues --- 0.35507 0.35526 0.35549 0.35620 0.35664 Eigenvalues --- 0.35707 0.35739 0.35785 0.35992 0.36194 Eigenvalues --- 0.36644 0.40679 0.42155 0.42450 0.42860 Eigenvalues --- 0.43279 0.44059 0.45025 0.45797 0.46582 Eigenvalues --- 0.46960 0.47116 0.47635 0.47951 0.48170 Eigenvalues --- 0.48516 0.49675 0.49812 0.50339 0.52394 Eigenvalues --- 0.52843 0.53780 0.55666 0.56211 0.62097 Eigenvalues --- 0.64542 0.67770 1.30680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.05539304D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13334971D-03 Quartic linear search produced a step of -0.75322. Iteration 1 RMS(Cart)= 0.00012080 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 3.30142 0.00000 -0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.74460 0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55796 0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 -0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R27 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 -0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 -0.00000 0.00000 0.00000 2.61335 R37 2.04675 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 -0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 -0.00000 0.00000 0.00000 2.04582 R47 2.64272 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 0.00000 0.00000 -0.00000 0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 -0.00000 0.00000 2.04820 R51 2.70957 0.00000 -0.00000 0.00000 0.00000 2.70957 A1 1.56096 0.00000 0.00000 -0.00000 0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 -0.00000 0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 -0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 -0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 -0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 -0.00000 0.00000 1.90344 A11 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 -0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 -0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 -0.00000 0.00000 -0.00000 1.92642 A15 1.94307 -0.00000 -0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 0.00000 -0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A20 1.87173 -0.00000 -0.00000 0.00000 -0.00000 1.87173 A21 1.94785 -0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87554 -0.00000 -0.00000 0.00000 -0.00000 1.87554 A24 1.89761 0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94246 -0.00000 -0.00000 0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14075 -0.00000 -0.00000 0.00000 -0.00000 2.14075 A28 2.11189 0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 0.00000 -0.00000 0.00000 2.03054 A30 1.92384 -0.00000 -0.00000 0.00000 -0.00000 1.92384 A31 1.93324 0.00000 -0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 -0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 -0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 0.00000 -0.00000 0.00000 2.11027 A38 2.18972 0.00000 -0.00000 0.00000 -0.00000 2.18972 A39 2.07788 -0.00000 0.00000 0.00000 0.00000 2.07788 A40 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 0.00000 -0.00000 0.00000 -0.00000 2.16126 A42 2.13087 -0.00000 -0.00000 -0.00000 -0.00000 2.13087 A43 2.05873 0.00000 -0.00000 0.00000 -0.00000 2.05873 A44 2.09355 0.00000 0.00000 -0.00000 0.00000 2.09355 A45 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99997 A46 2.07484 -0.00000 0.00000 -0.00000 -0.00000 2.07484 A47 2.20837 0.00000 -0.00000 0.00000 -0.00000 2.20837 A48 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 0.00000 -0.00000 -0.00000 2.11276 A50 2.12557 0.00000 -0.00000 0.00000 0.00000 2.12558 A51 2.06758 0.00000 -0.00000 0.00000 -0.00000 2.06758 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09294 0.00000 -0.00000 0.00000 0.00000 2.09294 A54 1.92813 -0.00000 -0.00000 0.00000 -0.00000 1.92813 A55 2.14383 0.00000 0.00000 -0.00000 0.00000 2.14383 A56 2.21122 0.00000 -0.00000 0.00000 -0.00000 2.21121 A57 1.92338 -0.00000 -0.00000 0.00000 -0.00000 1.92338 A58 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 0.00000 -0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 0.00000 -0.00000 0.00000 0.00000 2.06847 A61 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A62 2.13127 0.00000 0.00000 0.00000 0.00000 2.13127 A63 2.12228 0.00000 -0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 0.00000 -0.00000 0.00000 0.00000 2.08630 A65 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07462 A66 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 0.00000 -0.00000 0.00000 0.00000 2.12559 A68 2.15804 0.00000 0.00000 -0.00000 -0.00000 2.15804 A69 2.10863 0.00000 -0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 -0.00000 -0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 -0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10835 -0.00000 -0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A75 2.09044 0.00000 -0.00000 0.00000 -0.00000 2.09044 A76 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A77 2.09339 -0.00000 -0.00000 0.00000 0.00000 2.09339 A78 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A79 2.09975 -0.00000 -0.00000 0.00000 0.00000 2.09975 A80 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A81 2.09363 -0.00000 0.00000 -0.00000 0.00000 2.09363 A82 2.09396 0.00000 -0.00000 0.00000 0.00000 2.09396 A83 2.09560 0.00000 -0.00000 -0.00000 -0.00000 2.09560 A84 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 A85 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00652 -0.00000 -0.00001 0.00001 -0.00000 0.00652 D2 3.12155 -0.00000 -0.00001 0.00001 0.00000 3.12155 D3 -0.00448 0.00000 0.00001 -0.00001 -0.00000 -0.00448 D4 3.13165 0.00000 0.00000 -0.00002 -0.00002 3.13163 D5 -2.81277 -0.00000 0.00001 0.00000 0.00001 -2.81276 D6 -0.73143 0.00000 0.00001 0.00001 0.00001 -0.73141 D7 1.38944 -0.00000 0.00001 0.00000 0.00001 1.38945 D8 3.11486 -0.00000 -0.00000 0.00001 0.00001 3.11486 D9 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D10 -0.98062 -0.00000 -0.00000 0.00000 0.00000 -0.98062 D11 1.10874 0.00000 0.00000 0.00000 0.00000 1.10874 D12 -3.11478 0.00000 0.00000 0.00000 0.00000 -3.11478 D13 2.12784 -0.00000 0.00000 0.00001 0.00001 2.12785 D14 -2.06599 0.00000 0.00000 0.00001 0.00001 -2.06598 D15 -0.00633 0.00000 0.00000 0.00001 0.00001 -0.00631 D16 -0.00451 -0.00000 0.00000 -0.00000 0.00000 -0.00451 D17 -3.14064 -0.00000 0.00000 -0.00000 0.00000 -3.14064 D18 -3.11583 0.00000 0.00000 -0.00001 -0.00001 -3.11584 D19 0.03123 0.00000 -0.00000 -0.00001 -0.00001 0.03122 D20 -0.00661 0.00000 0.00000 -0.00000 0.00000 -0.00661 D21 -3.12022 0.00000 0.00001 -0.00001 0.00000 -3.12022 D22 0.00309 -0.00000 0.00000 -0.00001 -0.00000 0.00308 D23 -3.13378 -0.00000 -0.00000 0.00001 0.00001 -3.13377 D24 0.00449 0.00000 0.00000 -0.00000 0.00000 0.00449 D25 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D26 0.00675 0.00000 -0.00000 0.00000 -0.00000 0.00675 D27 -3.14058 0.00000 -0.00000 -0.00000 -0.00000 -3.14058 D28 -0.00711 -0.00000 -0.00000 0.00000 -0.00000 -0.00711 D29 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13782 D30 -0.91077 -0.00000 0.00000 0.00000 0.00000 -0.91077 D31 1.25732 -0.00000 0.00000 -0.00000 0.00000 1.25732 D32 -2.97767 -0.00000 0.00000 -0.00000 0.00000 -2.97766 D33 -2.98015 -0.00000 -0.00000 0.00000 0.00000 -2.98015 D34 -0.81206 -0.00000 -0.00000 0.00000 0.00000 -0.81206 D35 1.23614 -0.00000 -0.00000 0.00000 0.00000 1.23614 D36 1.18264 0.00000 0.00000 -0.00000 0.00000 1.18264 D37 -2.93246 0.00000 0.00000 -0.00000 0.00000 -2.93246 D38 -0.88425 0.00000 0.00000 -0.00000 0.00000 -0.88425 D39 1.16944 0.00000 0.00000 -0.00001 -0.00001 1.16943 D40 -0.91659 0.00000 -0.00000 -0.00001 -0.00001 -0.91660 D41 -3.01852 0.00000 -0.00000 -0.00001 -0.00001 -3.01853 D42 -3.06352 0.00000 0.00000 -0.00001 -0.00001 -3.06352 D43 1.13364 0.00000 -0.00000 -0.00001 -0.00001 1.13363 D44 -0.96829 -0.00000 -0.00000 -0.00001 -0.00001 -0.96830 D45 -0.95309 -0.00000 -0.00000 -0.00001 -0.00001 -0.95310 D46 -3.03912 -0.00000 -0.00000 -0.00001 -0.00001 -3.03913 D47 1.14213 -0.00000 -0.00000 -0.00001 -0.00001 1.14212 D48 -3.09323 0.00000 -0.00000 -0.00001 -0.00001 -3.09324 D49 0.05334 -0.00000 -0.00000 -0.00001 -0.00001 0.05333 D50 1.13171 0.00000 -0.00000 -0.00001 -0.00001 1.13171 D51 -2.00490 0.00000 -0.00000 -0.00001 -0.00001 -2.00491 D52 -0.98600 -0.00000 0.00000 -0.00001 -0.00001 -0.98601 D53 2.16057 -0.00000 0.00000 -0.00001 -0.00001 2.16056 D54 1.12515 -0.00000 0.00001 0.00000 0.00001 1.12517 D55 -0.97776 -0.00000 0.00001 0.00000 0.00001 -0.97775 D56 -3.06704 -0.00000 0.00001 0.00000 0.00001 -3.06703 D57 -1.07358 -0.00000 0.00001 0.00000 0.00001 -1.07356 D58 3.10669 0.00000 0.00001 0.00000 0.00002 3.10671 D59 1.01741 -0.00000 0.00001 0.00000 0.00001 1.01743 D60 -3.11878 -0.00000 0.00001 0.00000 0.00001 -3.11876 D61 1.06150 0.00000 0.00001 0.00000 0.00002 1.06151 D62 -1.02778 -0.00000 0.00001 0.00000 0.00001 -1.02777 D63 1.94486 -0.00000 0.00001 0.00000 0.00001 1.94487 D64 -1.22662 0.00000 0.00001 0.00001 0.00001 -1.22661 D65 -2.15641 -0.00000 0.00001 -0.00000 0.00001 -2.15640 D66 0.95530 -0.00000 0.00001 0.00000 0.00001 0.95531 D67 -0.09336 -0.00000 0.00001 -0.00000 0.00001 -0.09335 D68 3.01835 -0.00000 0.00001 0.00000 0.00001 3.01836 D69 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D70 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D71 3.13669 0.00000 0.00000 -0.00000 0.00000 3.13669 D72 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D73 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14038 D74 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D75 0.00346 -0.00000 -0.00000 -0.00000 -0.00000 0.00346 D76 -3.12983 0.00000 0.00000 -0.00000 -0.00000 -3.12984 D77 -3.13914 -0.00000 -0.00000 0.00000 -0.00000 -3.13914 D78 0.00262 -0.00000 -0.00000 0.00000 -0.00000 0.00262 D79 0.00162 0.00000 -0.00000 0.00000 -0.00000 0.00162 D80 -3.13980 0.00000 -0.00000 0.00000 -0.00000 -3.13980 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D83 3.13258 -0.00000 -0.00000 0.00000 0.00000 3.13258 D84 -0.00782 -0.00000 -0.00000 0.00000 -0.00000 -0.00782 D85 0.00188 -0.00000 -0.00001 0.00001 0.00000 0.00188 D86 -3.13369 -0.00000 0.00000 0.00002 0.00002 -3.13367 D87 3.13832 -0.00000 -0.00000 -0.00001 -0.00001 3.13831 D88 0.00275 0.00000 0.00000 0.00001 0.00001 0.00276 D89 -3.03098 0.00000 0.00004 0.00015 0.00020 -3.03078 D90 0.11132 0.00000 0.00004 0.00016 0.00020 0.11152 D91 0.11596 0.00000 0.00004 0.00017 0.00021 0.11617 D92 -3.02492 0.00000 0.00004 0.00017 0.00021 -3.02470 D93 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D94 0.00160 -0.00000 -0.00000 0.00000 0.00000 0.00160 D95 -0.00007 0.00000 0.00000 -0.00000 0.00000 -0.00007 D96 -3.14016 -0.00000 0.00000 -0.00000 0.00000 -3.14016 D97 3.14100 -0.00000 -0.00000 -0.00000 -0.00000 3.14100 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 -0.00000 -0.00000 0.00000 -0.00000 -0.00176 D100 3.13832 0.00000 -0.00000 0.00000 0.00000 3.13832 D101 -3.13575 -0.00000 0.00000 0.00001 0.00001 -3.13574 D102 0.01326 0.00000 0.00000 0.00002 0.00002 0.01328 D103 0.00513 -0.00000 0.00000 0.00001 0.00001 0.00515 D104 -3.12904 0.00000 0.00001 0.00002 0.00002 -3.12902 D105 3.13683 0.00000 -0.00000 -0.00001 -0.00001 3.13682 D106 -0.00300 0.00000 -0.00000 -0.00001 -0.00001 -0.00301 D107 -0.00406 -0.00000 -0.00000 -0.00001 -0.00001 -0.00407 D108 3.13929 0.00000 -0.00000 -0.00001 -0.00001 3.13928 D109 -0.00278 0.00000 -0.00000 -0.00000 -0.00001 -0.00279 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13150 -0.00000 -0.00000 -0.00001 -0.00002 3.13148 D112 -0.00646 -0.00000 -0.00000 -0.00001 -0.00001 -0.00647 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00067 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00006 0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 -0.00001 -0.00001 3.13727 D120 -0.00292 -0.00000 -0.00000 -0.00000 -0.00001 -0.00293 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000795 0.000006 NO RMS Displacement 0.000121 0.000004 NO Predicted change in Energy=-3.484385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743880 2.565077 2 9 0 -3.543911 -1.092347 1.743338 3 9 0 -7.012283 -1.094036 -1.394597 4 8 0 -0.864938 0.257750 -1.278739 5 7 0 -2.114285 2.041055 0.697194 6 7 0 1.541038 -1.028311 0.241975 7 7 0 -1.823883 2.732738 -0.429318 8 7 0 -3.466107 3.759478 0.714371 9 7 0 8.629751 0.991960 -1.645756 10 6 0 -1.554002 -0.222539 -0.148068 11 6 0 -0.891268 -1.574461 0.258651 12 6 0 -1.417077 0.803478 1.000029 13 6 0 -3.033845 -0.459050 -0.479756 14 6 0 -0.807090 -2.534158 -0.932159 15 6 0 0.474426 -1.400033 0.874087 16 6 0 -3.958616 -0.880193 0.471271 17 6 0 -3.520161 -0.263945 -1.771315 18 6 0 2.646786 -0.984838 1.067105 19 6 0 -5.295206 -1.101216 0.199491 20 6 0 -4.854849 -0.472646 -2.096957 21 6 0 -3.095895 2.667887 1.360259 22 6 0 2.403124 -1.339605 2.362637 23 6 0 -5.719303 -0.887642 -1.100472 24 6 0 3.942734 -0.568974 0.499858 25 6 0 -2.662207 3.750466 -0.374639 26 6 0 5.123756 -0.629326 1.247976 27 6 0 4.000695 -0.100982 -0.816847 28 6 0 6.329862 -0.228499 0.701810 29 6 0 5.202396 0.301485 -1.373783 30 6 0 6.374264 0.240318 -0.614982 31 6 0 7.622197 0.656080 -1.185692 32 1 0 -1.536927 -2.014348 1.022482 33 1 0 -0.359568 1.030063 1.142950 34 1 0 -1.830274 0.414732 1.928955 35 1 0 -0.148692 -2.126537 -1.698712 36 1 0 -1.794614 -2.698571 -1.367303 37 1 0 -0.410423 -3.498572 -0.607798 38 1 0 -1.055000 1.212035 -1.357912 39 1 0 -2.820823 0.052952 -2.534430 40 1 0 -5.976139 -1.427301 0.975041 41 1 0 -5.224488 -0.319243 -3.103397 42 1 0 -3.498372 2.302398 2.294123 43 1 0 3.089272 -1.380434 3.194728 44 1 0 -2.688689 4.508181 -1.144707 45 1 0 5.108327 -0.999016 2.266643 46 1 0 3.087278 -0.056378 -1.396251 47 1 0 7.239474 -0.279627 1.288762 48 1 0 5.237849 0.664470 -2.394442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417495 0.000000 3 F 8.735702 4.677205 0.000000 4 O 4.623934 4.258240 6.295284 0.000000 5 N 5.099354 3.599508 6.180192 2.940298 0.000000 6 N 2.557119 5.302348 8.708731 3.123339 4.794749 7 N 5.968041 4.723368 6.518854 2.786872 1.353436 8 N 7.173903 4.960346 6.370221 4.795901 2.186480 9 N 9.346064 12.807354 15.782512 9.530103 11.046462 10 C 3.869320 2.879882 5.666231 1.408511 2.480372 11 C 2.834293 3.077863 6.358527 2.391915 3.841880 12 C 3.690928 2.944500 6.375039 2.407376 1.452379 13 C 5.021840 2.367146 4.131357 2.419987 2.912272 14 C 3.907856 4.089901 6.386879 2.813932 5.029525 15 C 1.747038 4.122778 7.828881 3.029323 4.309733 16 C 5.222610 1.354674 3.584979 3.732063 3.462122 17 C 6.261450 3.611038 3.609139 2.750456 3.658285 18 C 2.535370 6.228449 9.968427 4.402183 5.653376 19 C 6.520807 2.334647 2.342973 4.864075 4.498870 20 C 7.398291 4.104931 2.352437 4.137916 4.651523 21 C 5.973730 3.806157 6.089285 4.213104 1.340199 22 C 1.716439 5.984304 10.140365 5.146979 5.882988 23 C 7.482405 3.586292 1.341978 4.990848 4.980464 24 C 3.981999 7.607235 11.130007 5.192359 6.598384 25 C 7.103135 5.358738 6.590347 4.030712 2.090725 26 C 4.704288 8.694148 12.429103 6.560156 7.734567 27 C 4.972030 8.028601 11.072743 4.900655 6.653843 28 C 6.077262 9.966062 13.533548 7.478245 8.743827 29 C 6.288561 9.389201 12.294157 6.068236 7.800568 30 C 6.761103 10.281433 13.475457 7.269589 8.776099 31 C 8.190986 11.675537 14.740236 8.496986 10.013116 32 H 2.769559 2.323295 6.055475 3.302971 4.109190 33 H 3.307925 3.873646 7.430314 2.591610 2.073604 34 H 3.421719 2.289606 6.338422 3.353478 2.059811 35 H 4.373686 4.944164 6.947476 2.524720 5.193529 36 H 4.778743 3.913576 5.458879 3.100319 5.179613 37 H 3.806101 4.597445 7.070036 3.842746 5.940843 38 H 5.232167 4.595933 6.388156 0.976243 2.456180 39 H 6.478048 4.487078 4.492565 2.333279 3.859423 40 H 6.916148 2.572588 2.607651 5.834664 5.198135 41 H 8.356044 5.187761 2.591624 4.761090 5.448749 42 H 5.871247 3.439438 6.122907 4.886809 2.129361 43 H 2.452218 6.796222 11.098889 6.191230 6.709789 44 H 8.040946 6.359098 7.081013 4.627115 3.131972 45 H 4.434232 8.668551 12.661868 7.058972 7.991954 46 H 4.900537 7.409650 10.152727 3.966421 5.986484 47 H 6.776526 10.823518 14.525022 8.518352 9.655482 48 H 7.110695 9.865441 12.416028 6.217251 8.093643 6 7 8 9 10 6 N 0.000000 7 N 5.091053 0.000000 8 N 6.943888 2.249248 0.000000 9 N 7.608867 10.667169 12.630880 0.000000 10 C 3.221906 2.980873 4.500712 10.364694 0.000000 11 C 2.492924 4.460385 5.940402 10.043061 1.559592 12 C 3.560975 2.435276 3.608055 10.391076 1.545828 13 C 4.666317 3.413805 4.405539 11.811201 1.534891 14 C 3.026528 5.387663 7.027893 10.099341 2.552696 15 C 1.294374 4.905190 6.494141 8.864567 2.558479 16 C 5.506425 4.292017 4.672067 12.901695 2.568708 17 C 5.500303 3.695730 4.729639 12.215294 2.549986 18 C 1.380365 6.003878 7.745994 6.860263 4.438960 19 C 6.836765 5.210056 5.218913 14.201786 3.858689 20 C 6.832770 4.716170 5.267167 13.571407 3.841395 21 C 6.034367 2.196544 1.321287 12.220296 3.606529 22 C 2.310260 6.499737 7.947660 7.763652 4.817709 23 C 7.384748 5.360214 5.474146 14.481905 4.324253 24 C 2.458788 6.709587 8.583265 5.385935 5.545623 25 C 6.394075 1.319677 1.353617 11.693306 4.130887 26 C 3.742605 7.898511 9.660852 4.826412 6.834242 27 C 2.833894 6.488903 8.544057 4.828019 5.596133 28 C 4.876882 8.748253 10.576630 3.505721 7.929542 29 C 4.217176 7.494772 9.563526 3.506777 6.886646 30 C 5.069898 8.570662 10.534921 2.591270 7.955479 31 C 6.469613 9.701187 11.670124 1.157428 9.276382 32 H 3.324956 4.972413 6.095386 10.932461 2.140340 33 H 2.942951 2.741414 4.157399 9.412023 2.159262 34 H 4.036585 3.306757 3.916438 11.069050 2.190083 35 H 2.797777 5.294354 7.174495 9.316055 2.829240 36 H 4.062773 5.511787 6.988108 11.061868 2.770408 37 H 3.260752 6.392100 7.985275 10.147264 3.500216 38 H 3.783940 1.940620 4.073973 9.691526 1.941836 39 H 5.282366 3.550583 4.970859 11.523329 2.715779 40 H 7.563368 6.043127 5.768092 15.035073 4.718911 41 H 7.580675 5.294280 5.856896 13.992280 4.713363 42 H 6.379701 3.225870 2.149358 12.819175 4.014994 43 H 3.352576 7.361453 8.691596 7.730164 5.837379 44 H 7.103958 2.100444 2.149676 11.862628 4.965936 45 H 4.101912 8.321643 9.928430 5.627724 7.128841 46 H 2.453425 5.730064 7.871616 5.646261 4.809059 47 H 5.841957 9.704154 11.456603 3.487292 8.910273 48 H 4.845886 7.616266 9.746929 3.488951 7.208482 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525871 2.529364 0.000000 14 C 1.531710 3.904516 3.077203 0.000000 15 C 1.508080 2.906735 3.876378 2.488181 0.000000 16 C 3.152117 3.094148 1.391767 3.825877 4.481558 17 C 3.570616 3.639052 1.393805 3.635768 4.923980 18 C 3.676830 4.440446 5.910906 4.280971 2.220088 19 C 4.429688 4.394155 2.446938 4.845322 5.816617 20 C 4.740555 4.799801 2.435483 4.689450 6.171574 21 C 4.906265 2.534604 3.628670 6.128220 5.434292 22 C 3.915984 4.587313 6.198001 4.752695 2.437069 23 C 5.062495 5.077513 2.789383 5.183549 6.521021 24 C 4.943355 5.555302 7.045878 5.336052 3.586065 25 C 5.647312 3.482068 4.227197 6.576381 6.158362 26 C 6.168675 6.700515 8.340294 6.599720 4.727584 27 C 5.221028 5.785442 7.051709 5.389660 4.120845 28 C 7.358853 7.821060 9.440777 7.676067 5.973968 29 C 6.581547 7.050135 8.319457 6.659566 5.504705 30 C 7.539537 7.976867 9.435037 7.705204 6.302076 31 C 8.918549 9.300945 10.737462 9.016361 7.717572 32 H 1.092618 2.820462 2.629912 2.150230 2.108304 33 H 2.801470 1.090914 3.464447 4.148497 2.583254 34 H 2.761980 1.088466 2.830895 4.234245 3.117333 35 H 2.165058 4.180549 3.548306 1.089608 2.745064 36 H 2.173335 4.243953 2.709038 1.091598 3.443628 37 H 2.164290 4.701711 4.017142 1.092084 2.717132 38 H 3.225623 2.420311 2.734870 3.778450 3.760832 39 H 3.764699 3.876363 2.128194 3.649045 4.958611 40 H 5.137196 5.075632 3.422139 5.619752 6.451413 41 H 5.626343 5.709201 3.420811 5.397548 7.033214 42 H 5.096093 2.872843 3.941546 6.406572 5.613165 43 H 4.950039 5.467482 7.200232 5.791710 3.496166 44 H 6.496050 4.465614 5.023413 7.292471 6.999130 45 H 6.352818 6.887249 8.609834 6.897909 4.855210 46 H 4.568600 5.174043 6.202440 4.639060 3.713063 47 H 8.297390 8.728824 10.425975 8.646536 6.869726 48 H 7.043989 7.471934 8.564417 6.993624 6.134790 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633047 6.826973 0.000000 19 C 1.381734 2.781345 7.990090 0.000000 20 C 2.750478 1.389601 8.157706 2.421299 0.000000 21 C 3.758119 4.310730 6.812249 4.515583 4.990913 22 C 6.652823 7.302870 1.365149 8.000020 8.562580 23 C 2.360181 2.382279 8.642875 1.383971 1.382926 24 C 7.907529 7.806797 1.474515 9.258134 9.173342 25 C 4.882545 4.336160 7.258591 5.549877 5.060508 26 C 9.118974 9.163347 2.508880 10.482212 10.525478 27 C 8.100435 7.582931 2.482649 9.404637 8.955305 28 C 10.311674 10.155814 3.777636 11.668597 11.532149 29 C 9.419381 8.749900 3.760812 10.707120 10.112885 30 C 10.450067 9.974519 4.269018 11.774532 11.348901 31 C 11.799190 11.195603 5.702843 13.109772 12.561095 32 H 2.730333 3.847393 4.308751 3.954211 4.807947 33 H 4.129573 4.489626 3.619910 5.458295 5.741314 34 H 2.886436 4.124114 4.769240 4.158713 5.113068 35 H 4.558259 3.852444 4.094865 5.580418 5.004185 36 H 3.371908 3.011336 5.346892 4.154580 3.853853 37 H 4.539821 4.635413 4.297754 5.500921 5.579135 38 H 4.019243 2.902833 4.940666 5.075035 4.221752 39 H 3.346577 1.082517 6.628938 3.863806 2.145903 40 H 2.150235 3.863638 8.634761 1.082349 3.406733 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696416 4.807741 7.076331 4.381858 5.368658 43 H 7.572330 8.342226 2.208861 8.907799 9.588278 44 H 5.767033 4.884380 7.970738 6.329781 5.514314 45 H 9.243751 9.554906 2.738297 10.607406 10.889580 46 H 7.335593 6.621330 2.669119 8.596750 7.983837 47 H 11.243940 11.186334 4.651799 12.608716 12.560773 48 H 9.755678 8.829098 4.627757 10.990513 10.160909 21 22 23 24 25 21 C 0.000000 22 C 6.877788 0.000000 23 C 5.057594 8.841449 0.000000 24 C 7.794861 2.536576 9.798855 0.000000 25 C 2.090439 7.684991 5.602206 7.940250 0.000000 26 C 8.857024 3.024699 11.097471 1.399333 9.079464 27 C 7.922627 3.767697 9.755903 1.398602 7.708662 28 C 9.882687 4.405925 12.201027 2.419728 9.891825 29 C 9.051877 4.948731 10.989642 2.419707 8.645562 30 C 9.973895 5.208870 12.155754 2.794666 9.697253 31 C 11.198514 6.619073 13.430784 4.228508 10.770422 32 H 4.946494 4.216075 4.823761 5.691127 6.037490 33 H 3.196432 3.838676 6.118602 4.634684 3.873734 34 H 2.646113 4.602982 5.098838 6.028070 4.138330 35 H 6.405452 4.860615 5.737983 4.898927 6.527641 36 H 6.158880 5.777563 4.330572 6.398331 6.582415 37 H 7.007869 4.626085 5.936657 5.362781 7.594304 38 H 3.697731 5.684362 5.121586 5.621446 3.161262 39 H 4.699166 7.294526 3.367809 7.439046 4.285029 40 H 5.021431 8.493831 2.159850 9.967275 6.293890 41 H 5.777377 9.439233 2.140006 9.853110 5.529371 42 H 1.080589 6.935166 5.160636 8.175220 3.149343 43 H 7.616460 1.079278 9.812368 2.940950 8.493882 44 H 3.134861 8.510266 6.188819 8.512219 1.080665 45 H 9.031997 2.728248 11.339640 2.159877 9.482360 46 H 7.297369 4.030382 8.850669 2.142380 6.970820 47 H 10.747688 5.066265 13.191210 3.402144 10.819050 48 H 9.357497 5.889124 11.141929 3.402305 8.718593 26 27 28 29 30 26 C 0.000000 27 C 2.409130 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420775 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433843 32 H 6.806896 6.140795 8.073317 7.518221 8.387595 33 H 5.729873 4.912429 6.821074 6.148188 7.004178 34 H 7.064865 6.465724 8.276923 7.770415 8.591652 35 H 6.222807 4.700849 7.164965 5.885152 7.023207 36 H 7.680189 6.374643 8.740114 7.613050 8.713990 37 H 6.504122 5.571829 7.605254 6.821356 7.746698 38 H 6.954012 5.251364 7.800883 6.323318 7.529286 39 H 8.825442 7.036114 9.710175 8.110543 9.395159 40 H 11.131888 10.222877 12.367273 11.552719 12.563502 41 H 11.230171 9.506837 12.165148 10.587576 11.875873 42 H 9.166816 8.467017 10.273026 9.651971 10.496857 43 H 2.914297 4.308180 4.247707 5.307112 5.285064 44 H 9.651590 8.130175 10.352778 8.945277 10.031569 45 H 1.083786 3.397237 2.129447 3.866892 3.382648 46 H 3.386362 1.082603 3.865985 2.145296 3.391561 47 H 2.144812 3.867194 1.083753 3.402430 2.154802 48 H 3.867058 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792689 0.000000 33 H 8.322920 3.266362 0.000000 34 H 9.955324 2.609248 1.777473 0.000000 35 H 8.269998 3.056907 4.252486 4.737693 0.000000 36 H 9.998149 2.499127 4.718415 4.534230 1.773728 37 H 9.061902 2.475832 4.855537 4.874940 1.772308 38 H 8.696694 4.038326 2.602124 3.469904 3.476148 39 H 10.547014 4.309727 4.531628 4.586271 3.548081 40 H 13.925659 4.478111 6.132920 4.635864 6.449575 41 H 13.025596 5.787432 6.596934 6.114243 5.568047 42 H 11.768030 4.909035 3.577167 2.545423 6.839485 43 H 6.624415 5.149972 4.681323 5.387647 5.914967 44 H 11.007031 6.968977 4.770271 5.190433 7.125868 45 H 4.580121 6.836536 5.939505 7.089210 6.680688 46 H 4.595369 5.573795 4.416859 5.954936 3.853381 47 H 2.673004 8.950161 7.712457 9.118789 8.180531 48 H 2.673249 8.046678 6.631581 8.289300 6.106438 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979945 4.813311 0.000000 39 H 3.160090 4.704812 2.417809 0.000000 40 H 4.958614 6.145953 6.051973 4.946065 0.000000 41 H 4.520980 6.285807 4.772438 2.497971 4.292602 42 H 6.427949 7.183858 4.527286 5.369731 4.667972 43 H 6.811897 5.585121 6.680001 8.355062 9.333321 44 H 7.265411 8.341874 3.684966 4.668818 7.108488 45 H 7.984024 6.705728 7.484166 9.328899 11.167679 46 H 5.551116 4.970338 4.332298 6.017729 9.468262 47 H 9.722176 8.513487 8.833359 10.767404 13.269062 48 H 7.862607 7.240579 6.401106 8.083052 11.894639 41 42 43 44 45 41 H 0.000000 42 H 6.243853 0.000000 43 H 10.483849 7.600749 0.000000 44 H 5.794029 4.164927 9.321551 0.000000 45 H 11.664754 9.218208 2.254640 10.137060 0.000000 46 H 8.489340 7.909075 4.778097 7.366157 4.288356 47 H 13.215256 11.089587 4.697729 11.287750 2.452664 48 H 10.532369 10.049229 6.327466 8.897525 4.950725 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747170 0.0627375 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4867252815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 0.000003 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000000 0.000005 -0.000001 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3501. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1280 584. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3501. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2497 1010. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503096 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000461 -0.000002319 -0.000001646 2 9 0.000000475 -0.000001981 -0.000000315 3 9 -0.000000284 0.000001184 0.000000266 4 8 0.000000109 0.000001278 0.000000568 5 7 -0.000000016 -0.000000602 0.000002443 6 7 -0.000000341 0.000000006 -0.000001070 7 7 -0.000000051 0.000000539 0.000003360 8 7 0.000000063 -0.000001238 0.000004924 9 7 -0.000000370 0.000002053 -0.000000582 10 6 -0.000000134 0.000000020 0.000000190 11 6 0.000000128 -0.000000394 -0.000001463 12 6 0.000000192 -0.000001328 0.000001219 13 6 -0.000000118 0.000000381 0.000000487 14 6 -0.000000166 0.000001059 -0.000002448 15 6 0.000000482 -0.000001153 -0.000001915 16 6 0.000000321 -0.000000595 -0.000000165 17 6 -0.000000495 0.000001745 0.000000337 18 6 0.000000524 -0.000000869 -0.000001314 19 6 -0.000000199 -0.000000476 -0.000000234 20 6 -0.000000351 0.000002036 0.000000522 21 6 -0.000000101 -0.000001443 0.000003777 22 6 0.000000586 -0.000002893 -0.000002008 23 6 -0.000000059 0.000000890 0.000000530 24 6 0.000000005 -0.000000418 -0.000001321 25 6 -0.000000087 0.000000030 0.000004471 26 6 0.000000277 -0.000000973 -0.000001584 27 6 -0.000000093 0.000000859 -0.000000932 28 6 0.000000129 -0.000000503 -0.000001552 29 6 -0.000000287 0.000001626 -0.000000523 30 6 -0.000000058 0.000000876 -0.000000884 31 6 -0.000000347 0.000001549 -0.000000653 32 1 0.000000246 -0.000001184 -0.000001744 33 1 0.000000183 -0.000001251 0.000001236 34 1 0.000000293 -0.000002135 0.000000965 35 1 -0.000000320 0.000001800 -0.000002184 36 1 -0.000000153 0.000001291 -0.000002406 37 1 0.000000099 0.000000625 -0.000003565 38 1 -0.000000329 0.000001459 0.000001511 39 1 -0.000000557 0.000002538 0.000000705 40 1 0.000000325 -0.000001295 -0.000000185 41 1 -0.000000596 0.000003072 0.000000792 42 1 0.000000338 -0.000002604 0.000003279 43 1 0.000000729 -0.000003371 -0.000001975 44 1 -0.000000434 0.000001084 0.000005458 45 1 0.000000519 -0.000002192 -0.000001926 46 1 -0.000000265 0.000001606 -0.000000590 47 1 0.000000257 -0.000001107 -0.000001597 48 1 -0.000000525 0.000002721 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005458 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000092 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 22 DE= 4.41D-11 DEPred=-3.48D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 4.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00138 0.00275 0.00319 0.00414 0.00514 Eigenvalues --- 0.00710 0.01009 0.01266 0.01395 0.01532 Eigenvalues --- 0.01742 0.01817 0.01980 0.02067 0.02105 Eigenvalues --- 0.02119 0.02172 0.02181 0.02194 0.02209 Eigenvalues --- 0.02212 0.02223 0.02231 0.02237 0.02242 Eigenvalues --- 0.02266 0.02276 0.02303 0.02311 0.02324 Eigenvalues --- 0.02486 0.02531 0.02666 0.02953 0.03918 Eigenvalues --- 0.04810 0.04930 0.05370 0.05585 0.05677 Eigenvalues --- 0.05702 0.05858 0.06290 0.06684 0.07303 Eigenvalues --- 0.07505 0.08172 0.08564 0.09377 0.12414 Eigenvalues --- 0.14410 0.15105 0.15814 0.15965 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16008 Eigenvalues --- 0.16026 0.16083 0.16108 0.16599 0.17111 Eigenvalues --- 0.17797 0.19103 0.20164 0.21922 0.22173 Eigenvalues --- 0.22724 0.22800 0.23324 0.23721 0.24070 Eigenvalues --- 0.24150 0.24564 0.24766 0.24949 0.25014 Eigenvalues --- 0.25144 0.25816 0.25893 0.26649 0.27138 Eigenvalues --- 0.27604 0.28551 0.29110 0.29643 0.31291 Eigenvalues --- 0.31689 0.32634 0.33912 0.34576 0.34659 Eigenvalues --- 0.34728 0.34769 0.34901 0.35020 0.35131 Eigenvalues --- 0.35503 0.35521 0.35550 0.35611 0.35626 Eigenvalues --- 0.35702 0.35743 0.35760 0.35992 0.36198 Eigenvalues --- 0.36395 0.40554 0.42134 0.42269 0.42843 Eigenvalues --- 0.43277 0.43800 0.44924 0.45620 0.46408 Eigenvalues --- 0.46943 0.47115 0.47587 0.47869 0.48144 Eigenvalues --- 0.48368 0.49395 0.49851 0.50336 0.52128 Eigenvalues --- 0.52788 0.53702 0.55345 0.56175 0.61760 Eigenvalues --- 0.64471 0.66690 1.30188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.57288929D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25553 0.74447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009317 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 3.30142 0.00000 -0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 -0.00000 0.00000 -0.00000 3.24360 R3 2.55996 0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 -0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.74460 0.00000 -0.00000 0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 -0.00000 0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 -0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 0.00000 -0.00000 2.06282 R28 2.06374 0.00000 -0.00000 0.00000 -0.00000 2.06374 R29 2.61110 0.00000 -0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 -0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R39 2.03954 0.00000 -0.00000 0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 -0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 -0.00000 0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 0.00000 -0.00000 2.61415 R44 2.04806 0.00000 -0.00000 0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 0.00000 -0.00000 0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 -0.00000 0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 -0.00000 0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 0.00000 -0.00000 1.79603 A8 1.79402 0.00000 -0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 0.00000 1.87239 A10 1.90344 0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 -0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 0.00000 1.94307 A16 1.97250 -0.00000 0.00000 -0.00000 0.00000 1.97250 A17 1.85479 0.00000 -0.00000 0.00000 -0.00000 1.85479 A18 1.91768 0.00000 -0.00000 0.00000 0.00000 1.91768 A19 1.90046 0.00000 0.00000 -0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 -0.00000 0.00000 1.87173 A21 1.94785 -0.00000 -0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87554 -0.00000 0.00000 -0.00000 -0.00000 1.87554 A24 1.89761 0.00000 -0.00000 0.00000 -0.00000 1.89761 A25 1.94246 0.00000 0.00000 0.00000 0.00000 1.94246 A26 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14075 -0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 -0.00000 -0.00000 0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 0.00000 -0.00000 0.00000 0.00000 1.93324 A32 1.92022 -0.00000 -0.00000 0.00000 -0.00000 1.92022 A33 1.89921 -0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 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-3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 -0.00000 0.00000 -0.00000 3.14047 D116 0.00007 -0.00000 -0.00000 0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00001 -0.00000 0.00001 3.13727 D120 -0.00293 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000615 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-1.138083D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743856 2.565066 2 9 0 -3.543911 -1.092365 1.743320 3 9 0 -7.012270 -1.094042 -1.394630 4 8 0 -0.864935 0.257805 -1.278718 5 7 0 -2.114318 2.041053 0.697245 6 7 0 1.541047 -1.028287 0.241967 7 7 0 -1.823919 2.732768 -0.429249 8 7 0 -3.466185 3.759440 0.714441 9 7 0 8.629788 0.991854 -1.645789 10 6 0 -1.554002 -0.222514 -0.148062 11 6 0 -0.891260 -1.574437 0.258635 12 6 0 -1.417092 0.803481 1.000057 13 6 0 -3.033842 -0.459031 -0.479762 14 6 0 -0.807076 -2.534115 -0.932191 15 6 0 0.474433 -1.400011 0.874073 16 6 0 -3.958613 -0.880196 0.471256 17 6 0 -3.520154 -0.263912 -1.771320 18 6 0 2.646795 -0.984825 1.067098 19 6 0 -5.295200 -1.101228 0.199466 20 6 0 -4.854838 -0.472621 -2.096971 21 6 0 -3.095954 2.667845 1.360311 22 6 0 2.403128 -1.339603 2.362626 23 6 0 -5.719293 -0.887639 -1.100496 24 6 0 3.942748 -0.568975 0.499851 25 6 0 -2.662271 3.750472 -0.374559 26 6 0 5.123743 -0.629179 1.248023 27 6 0 4.000741 -0.101149 -0.816911 28 6 0 6.329854 -0.228379 0.701851 29 6 0 5.202448 0.301292 -1.373855 30 6 0 6.374290 0.240266 -0.615001 31 6 0 7.622228 0.655999 -1.185719 32 1 0 -1.536917 -2.014340 1.022458 33 1 0 -0.359586 1.030078 1.142982 34 1 0 -1.830284 0.414712 1.928975 35 1 0 -0.148696 -2.126469 -1.698746 36 1 0 -1.794601 -2.698543 -1.367325 37 1 0 -0.410384 -3.498525 -0.607849 38 1 0 -1.055009 1.212088 -1.357876 39 1 0 -2.820816 0.053002 -2.534428 40 1 0 -5.976133 -1.427331 0.975009 41 1 0 -5.224474 -0.319208 -3.103410 42 1 0 -3.498434 2.302325 2.294161 43 1 0 3.089276 -1.380455 3.194716 44 1 0 -2.688762 4.508203 -1.144611 45 1 0 5.108291 -0.998726 2.266742 46 1 0 3.087344 -0.056654 -1.396355 47 1 0 7.239446 -0.279393 1.288845 48 1 0 5.237925 0.664145 -2.394559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417490 0.000000 3 F 8.735697 4.677205 0.000000 4 O 4.623919 4.258238 6.295288 0.000000 5 N 5.099330 3.599489 6.180185 2.940300 0.000000 6 N 2.557119 5.302354 8.708731 3.123341 4.794770 7 N 5.968020 4.723353 6.518850 2.786878 1.353436 8 N 7.173881 4.960307 6.370179 4.795898 2.186479 9 N 9.346068 12.807380 15.782522 9.530127 11.046558 10 C 3.869309 2.879879 5.666231 1.408511 2.480369 11 C 2.834292 3.077863 6.358524 2.391915 3.841877 12 C 3.690906 2.944491 6.375039 2.407375 1.452379 13 C 5.021833 2.367145 4.131357 2.419989 2.912266 14 C 3.907864 4.089898 6.386869 2.813937 5.029524 15 C 1.747038 4.122781 7.828879 3.029319 4.309736 16 C 5.222604 1.354674 3.584979 3.732064 3.462108 17 C 6.261442 3.611038 3.609139 2.750461 3.658285 18 C 2.535371 6.228457 9.968428 4.402184 5.653399 19 C 6.520803 2.334647 2.342973 4.864077 4.498858 20 C 7.398284 4.104930 2.352437 4.137921 4.651522 21 C 5.973706 3.806119 6.089255 4.213101 1.340199 22 C 1.716439 5.984308 10.140365 5.146974 5.882997 23 C 7.482400 3.586292 1.341978 4.990851 4.980457 24 C 3.982000 7.607247 11.130011 5.192368 6.598428 25 C 7.103114 5.358710 6.590323 4.030713 2.090724 26 C 4.704289 8.694140 12.429099 6.560139 7.734534 27 C 4.972034 8.028641 11.072760 4.900706 6.653995 28 C 6.077263 9.966061 13.533546 7.478236 8.743820 29 C 6.288564 9.389241 12.294174 6.068284 7.800723 30 C 6.761106 10.281454 13.475465 7.269608 8.776177 31 C 8.190989 11.675561 14.740245 8.497008 10.013205 32 H 2.769559 2.323296 6.055473 3.302971 4.109181 33 H 3.307905 3.873641 7.430313 2.591605 2.073605 34 H 3.421693 2.289599 6.338427 3.353478 2.059811 35 H 4.373705 4.944156 6.947448 2.524714 5.193523 36 H 4.778745 3.913567 5.458867 3.100343 5.179618 37 H 3.806112 4.597455 7.070039 3.842745 5.940841 38 H 5.232151 4.595928 6.388157 0.976243 2.456185 39 H 6.478040 4.487078 4.492565 2.333286 3.859430 40 H 6.916145 2.572588 2.607651 5.834665 5.198120 41 H 8.356037 5.187761 2.591624 4.761095 5.448751 42 H 5.871222 3.439391 6.122869 4.886803 2.129361 43 H 2.452216 6.796228 11.098890 6.191227 6.709805 44 H 8.040926 6.359071 7.080987 4.627117 3.131972 45 H 4.434234 8.668525 12.661860 7.058936 7.991849 46 H 4.900541 7.409710 10.152752 3.966514 5.986721 47 H 6.776526 10.823504 14.525015 8.518330 9.655432 48 H 7.110699 9.865496 12.416052 6.217323 8.093862 6 7 8 9 10 6 N 0.000000 7 N 5.091076 0.000000 8 N 6.943913 2.249248 0.000000 9 N 7.608866 10.667274 12.631024 0.000000 10 C 3.221913 2.980874 4.500701 10.364722 0.000000 11 C 2.492925 4.460387 5.940391 10.043059 1.559592 12 C 3.560991 2.435276 3.608054 10.391140 1.545828 13 C 4.666321 3.413802 4.405512 11.811222 1.534891 14 C 3.026523 5.387668 7.027879 10.099311 2.552696 15 C 1.294373 4.905195 6.494143 8.864567 2.558478 16 C 5.506429 4.292008 4.672028 12.901717 2.568706 17 C 5.500304 3.695735 4.729617 12.215310 2.549987 18 C 1.380366 6.003901 7.746027 6.860264 4.438967 19 C 6.836768 5.210047 5.218868 14.201804 3.858688 20 C 6.832770 4.716173 5.267137 13.571419 3.841396 21 C 6.034390 2.196545 1.321286 12.220418 3.606519 22 C 2.310260 6.499746 7.947679 7.763657 4.817710 23 C 7.384749 5.360210 5.474106 14.481918 4.324253 24 C 2.458788 6.709633 8.583327 5.385936 5.545637 25 C 6.394100 1.319677 1.353617 11.693442 4.130881 26 C 3.742612 7.898476 9.660825 4.826412 6.834231 27 C 2.833885 6.489071 8.544248 4.828019 5.596183 28 C 4.876887 8.748245 10.576637 3.505720 7.929539 29 C 4.217169 7.494944 9.563732 3.506777 6.886694 30 C 5.069897 8.570746 10.535034 2.591270 7.955502 31 C 6.469612 9.701284 11.670256 1.157428 9.276407 32 H 3.324955 4.972409 6.095366 10.932458 2.140339 33 H 2.942975 2.741411 4.157405 9.412096 2.159262 34 H 4.036597 3.306757 3.916436 11.069107 2.190084 35 H 2.797785 5.294353 7.174477 9.316036 2.829232 36 H 4.062773 5.511804 6.988096 11.061847 2.770418 37 H 3.260727 6.392103 7.985263 10.147193 3.500217 38 H 3.783950 1.940628 4.073975 9.691578 1.941836 39 H 5.282367 3.550595 4.970848 11.523344 2.715782 40 H 7.563371 6.043115 5.768043 15.035091 4.718910 41 H 7.580673 5.294286 5.856871 13.992288 4.713364 42 H 6.379721 3.225871 2.149358 12.819294 4.014981 43 H 3.352576 7.361468 8.691626 7.730175 5.837382 44 H 7.103985 2.100444 2.149676 11.862776 4.965931 45 H 4.101928 8.321535 9.928314 5.627722 7.128810 46 H 2.453407 5.730329 7.871898 5.646262 4.809142 47 H 5.841964 9.704099 11.456555 3.487291 8.910256 48 H 4.845875 7.616514 9.747218 3.488952 7.208550 11 12 13 14 15 11 C 0.000000 12 C 2.545722 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531710 3.904516 3.077199 0.000000 15 C 1.508080 2.906737 3.876378 2.488181 0.000000 16 C 3.152116 3.094144 1.391767 3.825872 4.481559 17 C 3.570613 3.639055 1.393805 3.635760 4.923977 18 C 3.676831 4.440463 5.910911 4.280967 2.220089 19 C 4.429686 4.394153 2.446938 4.845314 5.816617 20 C 4.740552 4.799804 2.435483 4.689440 6.171571 21 C 4.906254 2.534603 3.628647 6.128207 5.434294 22 C 3.915983 4.587319 6.198002 4.752693 2.437069 23 C 5.062492 5.077513 2.789384 5.183540 6.521019 24 C 4.943356 5.555333 7.045888 5.336042 3.586066 25 C 5.647307 3.482067 4.227180 6.576377 6.158366 26 C 6.168684 6.700487 8.340287 6.599752 4.727589 27 C 5.221020 5.785555 7.051746 5.389593 4.120840 28 C 7.358859 7.821051 9.440774 7.676085 5.973972 29 C 6.581539 7.050245 8.319493 6.659502 5.504701 30 C 7.539536 7.976920 9.435054 7.705181 6.302076 31 C 8.918548 9.301005 10.737482 9.016334 7.717571 32 H 1.092618 2.820457 2.629912 2.150230 2.108304 33 H 2.801472 1.090914 3.464446 4.148501 2.583261 34 H 2.761977 1.088466 2.830899 4.234242 3.117332 35 H 2.165059 4.180547 3.548287 1.089608 2.745074 36 H 2.173335 4.243958 2.709040 1.091597 3.443627 37 H 2.164290 4.701710 4.017146 1.092084 2.717122 38 H 3.225623 2.420312 2.734869 3.778454 3.760832 39 H 3.764697 3.876370 2.128195 3.649039 4.958608 40 H 5.137194 5.075628 3.422139 5.619745 6.451413 41 H 5.626339 5.709205 3.420811 5.397537 7.033211 42 H 5.096077 2.872842 3.941520 6.406552 5.613164 43 H 4.950037 5.467492 7.200235 5.791705 3.496165 44 H 6.496047 4.465614 5.023397 7.292469 6.999135 45 H 6.352837 6.887167 8.609813 6.897982 4.855223 46 H 4.568583 5.174222 6.202497 4.638941 3.713053 47 H 8.297400 8.728784 10.425962 8.646576 6.869732 48 H 7.043976 7.472087 8.564468 6.993527 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633053 6.826975 0.000000 19 C 1.381734 2.781346 7.990095 0.000000 20 C 2.750478 1.389601 8.157707 2.421299 0.000000 21 C 3.758084 4.310714 6.812278 4.515546 4.990892 22 C 6.652826 7.302869 1.365150 8.000021 8.562579 23 C 2.360180 2.382279 8.642877 1.383971 1.382926 24 C 7.907539 7.806803 1.474515 9.258142 9.173347 25 C 4.882519 4.336148 7.258622 5.549848 5.060491 26 C 9.118967 9.163340 2.508882 10.482207 10.525473 27 C 8.100470 7.582958 2.482649 9.404664 8.955325 28 C 10.311673 10.155811 3.777637 11.668596 11.532147 29 C 9.419415 8.749926 3.760812 10.707147 10.112905 30 C 10.450085 9.974532 4.269019 11.774547 11.348910 31 C 11.799210 11.195617 5.702844 13.109788 12.561105 32 H 2.730333 3.847392 4.308751 3.954210 4.807946 33 H 4.129571 4.489627 3.619933 5.458294 5.741315 34 H 2.886436 4.124121 4.769252 4.158716 5.113074 35 H 4.558242 3.852416 4.094877 5.580397 5.004155 36 H 3.371901 3.011341 5.346891 4.154569 3.853851 37 H 4.539829 4.635413 4.297729 5.500929 5.579136 38 H 4.019240 2.902835 4.940676 5.075034 4.221755 39 H 3.346577 1.082517 6.628940 3.863806 2.145902 40 H 2.150235 3.863638 8.634765 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696374 4.807720 7.076360 4.381813 5.368631 43 H 7.572334 8.342227 2.208862 8.907802 9.588278 44 H 5.767008 4.884368 7.970770 6.329753 5.514298 45 H 9.243731 9.554891 2.738302 10.607391 10.889569 46 H 7.335646 6.621373 2.669118 8.596792 7.983868 47 H 11.243929 11.186323 4.651800 12.608707 12.560764 48 H 9.755726 8.829137 4.627757 10.990552 10.160938 21 22 23 24 25 21 C 0.000000 22 C 6.877804 0.000000 23 C 5.057563 8.841449 0.000000 24 C 7.794916 2.536577 9.798861 0.000000 25 C 2.090439 7.685006 5.602182 7.940308 0.000000 26 C 8.856997 3.024696 11.097466 1.399334 9.079434 27 C 7.922797 3.767704 9.755924 1.398602 7.708852 28 C 9.882689 4.405924 12.201025 2.419729 9.891826 29 C 9.052055 4.948738 10.989663 2.419707 8.645764 30 C 9.973992 5.208875 12.155765 2.794667 9.697359 31 C 11.198626 6.619078 13.430796 4.228509 10.770546 32 H 4.946474 4.216074 4.823760 5.691127 6.037478 33 H 3.196439 3.838686 6.118602 4.634724 3.873736 34 H 2.646112 4.602983 5.098843 6.028095 4.138329 35 H 6.405436 4.860629 5.737957 4.898932 6.527631 36 H 6.158867 5.777559 4.330563 6.398326 6.582419 37 H 7.007857 4.626070 5.936660 5.362743 7.594299 38 H 3.697733 5.684363 5.121586 5.621468 3.161265 39 H 4.699160 7.294524 3.367809 7.439052 4.285027 40 H 5.021390 8.493833 2.159850 9.967283 6.293859 41 H 5.777360 9.439231 2.140006 9.853112 5.529359 42 H 1.080589 6.935183 5.160599 8.175273 3.149344 43 H 7.616486 1.079278 9.812370 2.940953 8.493906 44 H 3.134861 8.510282 6.188794 8.512280 1.080665 45 H 9.031887 2.728240 11.339629 2.159879 9.482245 46 H 7.297622 4.030391 8.850702 2.142379 6.971108 47 H 10.747642 5.066262 13.191202 3.402144 10.818998 48 H 9.357745 5.889133 11.141959 3.402306 8.718882 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140785 8.073323 7.518211 8.387593 33 H 5.729840 4.912567 6.821065 6.148318 7.004241 34 H 7.064835 6.465823 8.276911 7.770513 8.591698 35 H 6.222856 4.700786 7.165000 5.885093 7.023196 36 H 7.680221 6.374591 8.740136 7.612999 8.713976 37 H 6.504150 5.571705 7.605260 6.821235 7.746638 38 H 6.953988 5.251461 7.800873 6.323414 7.529328 39 H 8.825436 7.036140 9.710172 8.110569 9.395171 40 H 11.131883 10.222903 12.367272 11.552747 12.563517 41 H 11.230167 9.506851 12.165145 10.587591 11.875879 42 H 9.166790 8.467177 10.273031 9.652140 10.496951 43 H 2.914289 4.308195 4.247705 5.307127 5.285073 44 H 9.651560 8.130373 10.352781 8.945493 10.031683 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.322989 3.266361 0.000000 34 H 9.955377 2.609239 1.777474 0.000000 35 H 8.269982 3.056907 4.252491 4.737689 0.000000 36 H 9.998131 2.499120 4.718424 4.534228 1.773728 37 H 9.061836 2.475840 4.855537 4.874937 1.772307 38 H 8.696742 4.038325 2.602121 3.469906 3.476141 39 H 10.547028 4.309726 4.531631 4.586279 3.548053 40 H 13.925676 4.478110 6.132917 4.635864 6.449556 41 H 13.025603 5.787430 6.596935 6.114251 5.568015 42 H 11.768139 4.909009 3.577176 2.545421 6.839464 43 H 6.624425 5.149969 4.681339 5.387653 5.914979 44 H 11.007165 6.968967 4.770272 5.190432 7.125859 45 H 4.580119 6.836556 5.939407 7.089126 6.680779 46 H 4.595369 5.573777 4.417075 5.955088 3.853250 47 H 2.673004 8.950170 7.712410 9.118747 8.180589 48 H 2.673250 8.046662 6.631760 8.289436 6.106339 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979965 4.813310 0.000000 39 H 3.160102 4.704809 2.417815 0.000000 40 H 4.958600 6.145962 6.051971 4.946065 0.000000 41 H 4.520979 6.285805 4.772441 2.497970 4.292602 42 H 6.427924 7.183841 4.527286 5.369720 4.667921 43 H 6.811889 5.585100 6.680005 8.355063 9.333324 44 H 7.265419 8.341871 3.684970 4.668816 7.108456 45 H 7.984093 6.705821 7.484104 9.328885 11.167664 46 H 5.551019 4.970143 4.332467 6.017773 9.468302 47 H 9.722218 8.513527 8.833324 10.767394 13.269053 48 H 7.862526 7.240411 6.401247 8.083091 11.894677 41 42 43 44 45 41 H 0.000000 42 H 6.243831 0.000000 43 H 10.483849 7.600776 0.000000 44 H 5.794016 4.164927 9.321576 0.000000 45 H 11.664746 9.218102 2.254611 10.136943 0.000000 46 H 8.489363 7.909309 4.778116 7.366457 4.288357 47 H 13.215248 11.089544 4.697721 11.287696 2.452660 48 H 10.532390 10.049462 6.327486 8.897838 4.950725 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747185 0.0627370 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4861762480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 -0.000003 -0.000000 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 3176 2888. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3099 361. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000762 -0.000003676 -0.000002101 2 9 0.000000289 -0.000002017 -0.000000251 3 9 -0.000000327 0.000001184 0.000000268 4 8 -0.000000353 0.000001291 0.000000500 5 7 0.000000041 -0.000000654 0.000002876 6 7 0.000000006 -0.000000981 -0.000001311 7 7 -0.000000216 0.000000315 0.000003165 8 7 0.000000046 -0.000001090 0.000004893 9 7 -0.000000476 0.000002038 -0.000000545 10 6 -0.000000066 -0.000000062 0.000000312 11 6 0.000000055 -0.000000256 -0.000001448 12 6 0.000000222 -0.000001141 0.000001131 13 6 -0.000000102 0.000000407 0.000000126 14 6 -0.000000054 0.000000945 -0.000002449 15 6 0.000000184 0.000000020 -0.000001484 16 6 0.000000308 -0.000000667 -0.000000146 17 6 -0.000000381 0.000001758 0.000000516 18 6 0.000000400 -0.000001270 -0.000001402 19 6 -0.000000163 -0.000000445 -0.000000186 20 6 -0.000000350 0.000002029 0.000000524 21 6 0.000000068 -0.000001561 0.000003442 22 6 0.000000429 -0.000001726 -0.000001618 23 6 -0.000000011 0.000000902 0.000000507 24 6 0.000000182 -0.000000504 -0.000001269 25 6 -0.000000170 0.000000320 0.000004701 26 6 0.000000292 -0.000001109 -0.000001638 27 6 -0.000000189 0.000001058 -0.000000915 28 6 0.000000042 -0.000000535 -0.000001416 29 6 -0.000000255 0.000001620 -0.000000520 30 6 -0.000000103 0.000000897 -0.000000970 31 6 -0.000000133 0.000001602 -0.000000730 32 1 0.000000401 -0.000001273 -0.000001784 33 1 0.000000132 -0.000001175 0.000001272 34 1 0.000000337 -0.000002134 0.000000905 35 1 -0.000000264 0.000001786 -0.000002104 36 1 -0.000000163 0.000001369 -0.000002394 37 1 0.000000027 0.000000592 -0.000003584 38 1 -0.000000307 0.000001438 0.000001567 39 1 -0.000000451 0.000002573 0.000000716 40 1 0.000000311 -0.000001305 -0.000000201 41 1 -0.000000619 0.000003075 0.000000789 42 1 0.000000356 -0.000002544 0.000003225 43 1 0.000000701 -0.000003197 -0.000001996 44 1 -0.000000428 0.000001098 0.000005441 45 1 0.000000478 -0.000002224 -0.000001948 46 1 -0.000000263 0.000001584 -0.000000583 47 1 0.000000285 -0.000001108 -0.000001614 48 1 -0.000000513 0.000002753 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005441 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000559 RMS 0.000000091 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 23 DE= -9.09D-11 DEPred=-1.14D-10 R= 7.99D-01 Trust test= 7.99D-01 RLast= 3.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00121 0.00268 0.00320 0.00386 0.00513 Eigenvalues --- 0.00710 0.01010 0.01256 0.01418 0.01536 Eigenvalues --- 0.01787 0.01817 0.01979 0.02095 0.02118 Eigenvalues --- 0.02172 0.02174 0.02183 0.02207 0.02211 Eigenvalues --- 0.02218 0.02226 0.02230 0.02239 0.02243 Eigenvalues --- 0.02267 0.02276 0.02304 0.02312 0.02324 Eigenvalues --- 0.02491 0.02531 0.02683 0.02959 0.03918 Eigenvalues --- 0.04813 0.04938 0.05416 0.05587 0.05673 Eigenvalues --- 0.05740 0.05869 0.06293 0.06694 0.07318 Eigenvalues --- 0.07510 0.08148 0.08569 0.09374 0.12500 Eigenvalues --- 0.14490 0.15193 0.15858 0.15965 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16008 Eigenvalues --- 0.16010 0.16079 0.16121 0.16604 0.17047 Eigenvalues --- 0.17792 0.19069 0.20323 0.21940 0.22143 Eigenvalues --- 0.22779 0.22797 0.23292 0.23802 0.24013 Eigenvalues --- 0.24146 0.24561 0.24779 0.24921 0.25005 Eigenvalues --- 0.25123 0.25823 0.25898 0.26619 0.27169 Eigenvalues --- 0.27653 0.28533 0.29225 0.29734 0.31340 Eigenvalues --- 0.31722 0.32689 0.33704 0.34569 0.34663 Eigenvalues --- 0.34726 0.34770 0.34894 0.35018 0.35134 Eigenvalues --- 0.35466 0.35519 0.35550 0.35599 0.35625 Eigenvalues --- 0.35708 0.35744 0.35761 0.35985 0.36208 Eigenvalues --- 0.36290 0.40510 0.42152 0.42439 0.42878 Eigenvalues --- 0.43291 0.43627 0.44901 0.45556 0.46277 Eigenvalues --- 0.46950 0.47116 0.47528 0.47812 0.48128 Eigenvalues --- 0.48328 0.49254 0.49973 0.50374 0.52316 Eigenvalues --- 0.52815 0.53744 0.55309 0.56196 0.61607 Eigenvalues --- 0.64456 0.66565 1.30099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.19443861D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21281279D-03 Quartic linear search produced a step of -0.08923. Iteration 1 RMS(Cart)= 0.00003080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 -0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 -0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 0.00000 -0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 0.00000 -0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 -0.00000 0.00000 0.00000 1.95759 A7 1.79603 -0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 0.00000 -0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 -0.00000 -0.00000 0.00000 0.00000 1.87239 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 -0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 -0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 -0.00000 -0.00000 -0.00000 1.91768 A19 1.90046 0.00000 -0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 -0.00000 -0.00000 0.00000 0.00000 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D118 -3.14090 -0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 0.00000 -0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 -0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.882031D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747308 -1.743853 2.565062 2 9 0 -3.543916 -1.092366 1.743315 3 9 0 -7.012260 -1.094048 -1.394651 4 8 0 -0.864934 0.257829 -1.278707 5 7 0 -2.114336 2.041055 0.697266 6 7 0 1.541055 -1.028292 0.241962 7 7 0 -1.823945 2.732777 -0.429225 8 7 0 -3.466226 3.759423 0.714470 9 7 0 8.629805 0.991809 -1.645804 10 6 0 -1.554002 -0.222502 -0.148056 11 6 0 -0.891256 -1.574426 0.258632 12 6 0 -1.417099 0.803486 1.000069 13 6 0 -3.033840 -0.459023 -0.479763 14 6 0 -0.807069 -2.534097 -0.932199 15 6 0 0.474437 -1.400002 0.874071 16 6 0 -3.958613 -0.880195 0.471249 17 6 0 -3.520146 -0.263901 -1.771322 18 6 0 2.646800 -0.984820 1.067096 19 6 0 -5.295198 -1.101232 0.199452 20 6 0 -4.854828 -0.472615 -2.096981 21 6 0 -3.095981 2.667830 1.360334 22 6 0 2.403129 -1.339579 2.362629 23 6 0 -5.719286 -0.887641 -1.100511 24 6 0 3.942755 -0.568979 0.499848 25 6 0 -2.662310 3.750471 -0.374529 26 6 0 5.123743 -0.629144 1.248034 27 6 0 4.000758 -0.101202 -0.816932 28 6 0 6.329857 -0.228355 0.701858 29 6 0 5.202467 0.301229 -1.373878 30 6 0 6.374302 0.240242 -0.615011 31 6 0 7.622243 0.655963 -1.185732 32 1 0 -1.536912 -2.014336 1.022453 33 1 0 -0.359594 1.030092 1.142993 34 1 0 -1.830286 0.414710 1.928986 35 1 0 -0.148692 -2.126444 -1.698753 36 1 0 -1.794594 -2.698527 -1.367333 37 1 0 -0.410373 -3.498507 -0.607864 38 1 0 -1.055019 1.212110 -1.357863 39 1 0 -2.820806 0.053018 -2.534427 40 1 0 -5.976133 -1.427339 0.974991 41 1 0 -5.224460 -0.319201 -3.103421 42 1 0 -3.498457 2.302298 2.294182 43 1 0 3.089274 -1.380421 3.194721 44 1 0 -2.688810 4.508205 -1.144577 45 1 0 5.108285 -0.998651 2.266767 46 1 0 3.087367 -0.056735 -1.396386 47 1 0 7.239443 -0.279339 1.288864 48 1 0 5.237951 0.664045 -2.394596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417500 0.000000 3 F 8.735701 4.677205 0.000000 4 O 4.623918 4.258237 6.295287 0.000000 5 N 5.099333 3.599478 6.180182 2.940301 0.000000 6 N 2.557119 5.302367 8.708733 3.123351 4.794796 7 N 5.968025 4.723341 6.518838 2.786879 1.353436 8 N 7.173883 4.960283 6.370159 4.795898 2.186479 9 N 9.346069 12.807396 15.782525 9.530139 11.046604 10 C 3.869309 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077868 6.358522 2.391916 3.841878 12 C 3.690908 2.944490 6.375041 2.407374 1.452379 13 C 5.021835 2.367145 4.131357 2.419988 2.912262 14 C 3.907865 4.089902 6.386862 2.813941 5.029524 15 C 1.747038 4.122789 7.828879 3.029319 4.309742 16 C 5.222610 1.354674 3.584979 3.732063 3.462101 17 C 6.261442 3.611038 3.609139 2.750459 3.658286 18 C 2.535371 6.228468 9.968429 4.402187 5.653416 19 C 6.520809 2.334647 2.342973 4.864076 4.498852 20 C 7.398285 4.104930 2.352437 4.137919 4.651521 21 C 5.973708 3.806099 6.089245 4.213100 1.340199 22 C 1.716439 5.984314 10.140365 5.146967 5.882993 23 C 7.482403 3.586292 1.341978 4.990850 4.980454 24 C 3.982000 7.607259 11.130013 5.192374 6.598455 25 C 7.103118 5.358690 6.590302 4.030713 2.090723 26 C 4.704288 8.694148 12.429099 6.560137 7.734539 27 C 4.972035 8.028660 11.072763 4.900725 6.654054 28 C 6.077263 9.966070 13.533546 7.478237 8.743834 29 C 6.288566 9.389261 12.294177 6.068303 7.800784 30 C 6.761107 10.281468 13.475467 7.269618 8.776216 31 C 8.190990 11.675576 14.740247 8.497019 10.013248 32 H 2.769560 2.323303 6.055474 3.302971 4.109179 33 H 3.307912 3.873644 7.430314 2.591600 2.073605 34 H 3.421692 2.289603 6.338437 3.353478 2.059810 35 H 4.373707 4.944158 6.947438 2.524717 5.193525 36 H 4.778745 3.913568 5.458859 3.100348 5.179617 37 H 3.806113 4.597461 7.070034 3.842748 5.940841 38 H 5.232154 4.595924 6.388148 0.976243 2.456187 39 H 6.478038 4.487078 4.492564 2.333285 3.859434 40 H 6.916153 2.572588 2.607651 5.834664 5.198112 41 H 8.356037 5.187761 2.591624 4.761093 5.448752 42 H 5.871221 3.439370 6.122864 4.886802 2.129361 43 H 2.452215 6.796232 11.098889 6.191218 6.709794 44 H 8.040931 6.359050 7.080960 4.627118 3.131970 45 H 4.434233 8.668527 12.661860 7.058928 7.991832 46 H 4.900543 7.409735 10.152758 3.966545 5.986803 47 H 6.776526 10.823510 14.525015 8.518327 9.655433 48 H 7.110700 9.865520 12.416057 6.217349 8.093941 6 7 8 9 10 6 N 0.000000 7 N 5.091106 0.000000 8 N 6.943942 2.249249 0.000000 9 N 7.608866 10.667330 12.631094 0.000000 10 C 3.221923 2.980872 4.500697 10.364735 0.000000 11 C 2.492925 4.460388 5.940388 10.043059 1.559592 12 C 3.561013 2.435276 3.608053 10.391169 1.545828 13 C 4.666327 3.413794 4.405500 11.811231 1.534891 14 C 3.026514 5.387669 7.027874 10.099298 2.552697 15 C 1.294373 4.905202 6.494148 8.864567 2.558480 16 C 5.506437 4.291995 4.672007 12.901728 2.568706 17 C 5.500306 3.695728 4.729610 12.215313 2.549986 18 C 1.380366 6.003922 7.746049 6.860265 4.438972 19 C 6.836774 5.210034 5.218845 14.201813 3.858688 20 C 6.832770 4.716164 5.267126 13.571420 3.841395 21 C 6.034416 2.196546 1.321286 12.220473 3.606515 22 C 2.310260 6.499745 7.947677 7.763658 4.817706 23 C 7.384752 5.360199 5.474088 14.481923 4.324253 24 C 2.458788 6.709665 8.583363 5.385937 5.545644 25 C 6.394131 1.319677 1.353617 11.693511 4.130877 26 C 3.742614 7.898487 9.660837 4.826412 6.834231 27 C 2.833884 6.489139 8.544323 4.828019 5.596202 28 C 4.876888 8.748265 10.576662 3.505720 7.929542 29 C 4.217168 7.495016 9.563814 3.506778 6.886713 30 C 5.069898 8.570794 10.535091 2.591270 7.955513 31 C 6.469612 9.701337 11.670320 1.157428 9.276419 32 H 3.324955 4.972407 6.095358 10.932457 2.140339 33 H 2.943003 2.741410 4.157408 9.412128 2.159261 34 H 4.036613 3.306756 3.916434 11.069131 2.190086 35 H 2.797777 5.294356 7.174476 9.316025 2.829232 36 H 4.062766 5.511803 6.988087 11.061836 2.770419 37 H 3.260710 6.392104 7.985258 10.147170 3.500217 38 H 3.783971 1.940630 4.073976 9.691608 1.941836 39 H 5.282367 3.550594 4.970849 11.523345 2.715782 40 H 7.563378 6.043100 5.768016 15.035101 4.718910 41 H 7.580672 5.294279 5.856863 13.992285 4.713363 42 H 6.379742 3.225871 2.149358 12.819345 4.014977 43 H 3.352576 7.361461 8.691618 7.730177 5.837375 44 H 7.104017 2.100444 2.149676 11.862855 4.965927 45 H 4.101932 8.321523 9.928299 5.627721 7.128804 46 H 2.453404 5.730425 7.871998 5.646262 4.809170 47 H 5.841966 9.704106 11.456564 3.487290 8.910255 48 H 4.845873 7.616608 9.747325 3.488953 7.208574 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529364 0.000000 14 C 1.531709 3.904518 3.077196 0.000000 15 C 1.508080 2.906741 3.876379 2.488181 0.000000 16 C 3.152118 3.094144 1.391767 3.825871 4.481563 17 C 3.570610 3.639057 1.393805 3.635753 4.923975 18 C 3.676832 4.440474 5.910914 4.280964 2.220089 19 C 4.429687 4.394154 2.446938 4.845311 5.816620 20 C 4.740549 4.799806 2.435483 4.689432 6.171569 21 C 4.906251 2.534603 3.628640 6.128202 5.434298 22 C 3.915983 4.587313 6.197999 4.752698 2.437069 23 C 5.062491 5.077515 2.789384 5.183533 6.521019 24 C 4.943356 5.555351 7.045893 5.336036 3.586066 25 C 5.647305 3.482067 4.227168 6.576375 6.158373 26 C 6.168686 6.700488 8.340287 6.599757 4.727591 27 C 5.221018 5.785597 7.051758 5.389571 4.120839 28 C 7.358861 7.821059 9.440776 7.676087 5.973973 29 C 6.581537 7.050287 8.319506 6.659480 5.504700 30 C 7.539536 7.976945 9.435062 7.705170 6.302076 31 C 8.918547 9.301032 10.737490 9.016322 7.717571 32 H 1.092618 2.820457 2.629913 2.150229 2.108304 33 H 2.801477 1.090914 3.464446 4.148505 2.583270 34 H 2.761978 1.088466 2.830905 4.234243 3.117334 35 H 2.165059 4.180549 3.548282 1.089608 2.745074 36 H 2.173335 4.243960 2.709038 1.091597 3.443627 37 H 2.164289 4.701711 4.017144 1.092084 2.717120 38 H 3.225625 2.420313 2.734863 3.778456 3.760837 39 H 3.764694 3.876372 2.128195 3.649032 4.958604 40 H 5.137196 5.075629 3.422139 5.619743 6.451418 41 H 5.626335 5.709208 3.420811 5.397528 7.033207 42 H 5.096072 2.872841 3.941514 6.406545 5.613165 43 H 4.950038 5.467481 7.200231 5.791712 3.496165 44 H 6.496045 4.465613 5.023383 7.292467 6.999142 45 H 6.352842 6.887151 8.609809 6.897999 4.855227 46 H 4.568578 5.174282 6.202516 4.638903 3.713050 47 H 8.297403 8.728782 10.425961 8.646584 6.869734 48 H 7.043972 7.472141 8.564484 6.993496 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633059 6.826974 0.000000 19 C 1.381734 2.781345 7.990100 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758069 4.310712 6.812296 4.515531 4.990888 22 C 6.652828 7.302864 1.365149 8.000024 8.562575 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907547 7.806804 1.474515 9.258148 9.173346 25 C 4.882500 4.336139 7.258644 5.549826 5.060478 26 C 9.118971 9.163337 2.508882 10.482210 10.525470 27 C 8.100484 7.582964 2.482649 9.404674 8.955328 28 C 10.311678 10.155809 3.777638 11.668600 11.532144 29 C 9.419429 8.749932 3.760812 10.707158 10.112908 30 C 10.450095 9.974534 4.269020 11.774554 11.348910 31 C 11.799220 11.195620 5.702845 13.109796 12.561106 32 H 2.730337 3.847391 4.308752 3.954213 4.807945 33 H 4.129573 4.489626 3.619950 5.458295 5.741314 34 H 2.886443 4.124128 4.769260 4.158724 5.113083 35 H 4.558239 3.852406 4.094875 5.580391 5.004144 36 H 3.371898 3.011335 5.346889 4.154563 3.853842 37 H 4.539830 4.635407 4.297722 5.500928 5.579129 38 H 4.019234 2.902828 4.940688 5.075026 4.221747 39 H 3.346577 1.082517 6.628937 3.863806 2.145902 40 H 2.150235 3.863638 8.634772 1.082349 3.406733 41 H 3.833451 2.163846 8.932693 3.394930 1.083091 42 H 3.696362 4.807720 7.076374 4.381802 5.368631 43 H 7.572334 8.342220 2.208862 8.907803 9.588273 44 H 5.766987 4.884356 7.970795 6.329728 5.514280 45 H 9.243731 9.554886 2.738303 10.607392 10.889565 46 H 7.335665 6.621384 2.669117 8.596805 7.983874 47 H 11.243931 11.186319 4.651801 12.608709 12.560760 48 H 9.755744 8.829146 4.627757 10.990565 10.160943 21 22 23 24 25 21 C 0.000000 22 C 6.877800 0.000000 23 C 5.057554 8.841448 0.000000 24 C 7.794946 2.536577 9.798864 0.000000 25 C 2.090438 7.685005 5.602163 7.940344 0.000000 26 C 8.857004 3.024695 11.097467 1.399334 9.079447 27 C 7.922861 3.767705 9.755930 1.398602 7.708928 28 C 9.882707 4.405925 12.201026 2.419729 9.891852 29 C 9.052124 4.948740 10.989669 2.419708 8.645847 30 C 9.974038 5.208875 12.155768 2.794668 9.697417 31 C 11.198678 6.619079 13.430799 4.228510 10.770611 32 H 4.946467 4.216075 4.823761 5.691127 6.037472 33 H 3.196441 3.838683 6.118603 4.634747 3.873737 34 H 2.646110 4.602974 5.098852 6.028108 4.138327 35 H 6.405434 4.860635 5.737948 4.898927 6.527632 36 H 6.158860 5.777563 4.330555 6.398321 6.582413 37 H 7.007853 4.626077 5.936656 5.362731 7.594297 38 H 3.697734 5.684361 5.121578 5.621487 3.161266 39 H 4.699162 7.294517 3.367809 7.439051 4.285025 40 H 5.021372 8.493838 2.159850 9.967291 6.293835 41 H 5.777359 9.439226 2.140006 9.853109 5.529348 42 H 1.080589 6.935176 5.160594 8.175299 3.149343 43 H 7.616475 1.079278 9.812368 2.940954 8.493899 44 H 3.134860 8.510283 6.188770 8.512321 1.080665 45 H 9.031870 2.728239 11.339628 2.159879 9.482233 46 H 7.297708 4.030392 8.850710 2.142379 6.971211 47 H 10.747646 5.066262 13.191201 3.402144 10.819008 48 H 9.357835 5.889135 11.141967 3.402306 8.718992 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806906 6.140782 8.073324 7.518209 8.387592 33 H 5.729842 4.912617 6.821074 6.148366 7.004270 34 H 7.064832 6.465857 8.276914 7.770547 8.591718 35 H 6.222864 4.700761 7.165004 5.885069 7.023186 36 H 7.680227 6.374571 8.740138 7.612979 8.713967 37 H 6.504156 5.571667 7.605259 6.821198 7.746619 38 H 6.953993 5.251503 7.800884 6.323456 7.529354 39 H 8.825431 7.036144 9.710168 8.110573 9.395171 40 H 11.131888 10.222915 12.367278 11.552759 12.563526 41 H 11.230162 9.506850 12.165140 10.587589 11.875876 42 H 9.166794 8.467235 10.273045 9.652202 10.496992 43 H 2.914288 4.308197 4.247706 5.307130 5.285075 44 H 9.651577 8.130456 10.352811 8.945585 10.031748 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323020 3.266365 0.000000 34 H 9.955399 2.609240 1.777474 0.000000 35 H 8.269971 3.056907 4.252495 4.737690 0.000000 36 H 9.998120 2.499119 4.718427 4.534230 1.773728 37 H 9.061814 2.475840 4.855541 4.874938 1.772307 38 H 8.696770 4.038325 2.602119 3.469908 3.476144 39 H 10.547028 4.309725 4.531629 4.586285 3.548042 40 H 13.925685 4.478114 6.132920 4.635872 6.449552 41 H 13.025600 5.787428 6.596934 6.114259 5.568001 42 H 11.768185 4.909000 3.577178 2.545418 6.839460 43 H 6.624428 5.149970 4.681330 5.387638 5.914986 44 H 11.007238 6.968962 4.770272 5.190430 7.125860 45 H 4.580118 6.836561 5.939391 7.089107 6.680798 46 H 4.595369 5.573772 4.417146 5.955138 3.853206 47 H 2.673004 8.950173 7.712409 9.118741 8.180598 48 H 2.673250 8.046658 6.631821 8.289481 6.106304 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979967 4.813312 0.000000 39 H 3.160097 4.704802 2.417810 0.000000 40 H 4.958595 6.145962 6.051963 4.946065 0.000000 41 H 4.520970 6.285796 4.772433 2.497969 4.292602 42 H 6.427915 7.183834 4.527287 5.369724 4.667906 43 H 6.811895 5.585111 6.680000 8.355054 9.333328 44 H 7.265413 8.341869 3.684971 4.668812 7.108428 45 H 7.984109 6.705845 7.484098 9.328877 11.167667 46 H 5.550986 4.970085 4.332530 6.017781 9.468317 47 H 9.722226 8.513536 8.833328 10.767387 13.269057 48 H 7.862497 7.240360 6.401302 8.083099 11.894692 41 42 43 44 45 41 H 0.000000 42 H 6.243834 0.000000 43 H 10.483842 7.600762 0.000000 44 H 5.794000 4.164927 9.321571 0.000000 45 H 11.664741 9.218081 2.254607 10.136933 0.000000 46 H 8.489365 7.909387 4.778118 7.366567 4.288357 47 H 13.215242 11.089545 4.697720 11.287711 2.452660 48 H 10.532390 10.049544 6.327489 8.897959 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747190 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4854649077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2059. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2059. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2281 79. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000020 -0.000001261 -0.000001708 2 9 0.000000329 -0.000001998 -0.000000454 3 9 -0.000000426 0.000001169 0.000000256 4 8 -0.000000108 0.000001084 0.000000342 5 7 0.000000068 -0.000001226 0.000002823 6 7 -0.000000270 0.000000617 -0.000000858 7 7 -0.000000548 0.000000597 0.000003762 8 7 0.000000282 -0.000000671 0.000004383 9 7 -0.000000425 0.000002077 -0.000000597 10 6 0.000000124 -0.000000016 0.000000543 11 6 0.000000262 -0.000000374 -0.000001316 12 6 0.000000181 -0.000001112 0.000001064 13 6 -0.000000246 0.000000310 -0.000000012 14 6 -0.000000135 0.000000887 -0.000002634 15 6 0.000000702 -0.000002209 -0.000001879 16 6 0.000000398 -0.000000700 0.000000336 17 6 -0.000000512 0.000001766 0.000000343 18 6 0.000000146 -0.000000608 -0.000001443 19 6 -0.000000273 -0.000000449 -0.000000240 20 6 -0.000000419 0.000002015 0.000000577 21 6 0.000000538 -0.000001947 0.000003490 22 6 0.000000862 -0.000003601 -0.000002057 23 6 0.000000196 0.000000984 0.000000394 24 6 0.000000077 -0.000000324 -0.000001300 25 6 -0.000000420 0.000000533 0.000004413 26 6 0.000000471 -0.000001136 -0.000001701 27 6 -0.000000151 0.000001138 -0.000000997 28 6 -0.000000022 -0.000000562 -0.000001511 29 6 -0.000000172 0.000001602 -0.000000361 30 6 -0.000000015 0.000000955 -0.000001061 31 6 -0.000000428 0.000001509 -0.000000543 32 1 0.000000337 -0.000001184 -0.000001722 33 1 0.000000179 -0.000001247 0.000001345 34 1 0.000000313 -0.000002267 0.000000906 35 1 -0.000000265 0.000001787 -0.000002131 36 1 -0.000000196 0.000001356 -0.000002443 37 1 0.000000006 0.000000627 -0.000003562 38 1 -0.000000249 0.000001480 0.000001625 39 1 -0.000000448 0.000002538 0.000000780 40 1 0.000000320 -0.000001311 -0.000000165 41 1 -0.000000616 0.000003072 0.000000814 42 1 0.000000239 -0.000002572 0.000003403 43 1 0.000000812 -0.000003409 -0.000002016 44 1 -0.000000434 0.000001135 0.000005452 45 1 0.000000478 -0.000002344 -0.000001919 46 1 -0.000000239 0.000001646 -0.000000551 47 1 0.000000268 -0.000001167 -0.000001616 48 1 -0.000000551 0.000002809 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005452 RMS 0.000001506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000964 RMS 0.000000172 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 24 DE= 3.05D-11 DEPred=-3.88D-11 R=-7.85D-01 Trust test=-7.85D-01 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00131 0.00269 0.00317 0.00427 0.00519 Eigenvalues --- 0.00714 0.01011 0.01234 0.01460 0.01531 Eigenvalues --- 0.01747 0.01820 0.01981 0.02101 0.02119 Eigenvalues --- 0.02172 0.02178 0.02190 0.02209 0.02211 Eigenvalues --- 0.02221 0.02229 0.02237 0.02241 0.02266 Eigenvalues --- 0.02275 0.02303 0.02311 0.02324 0.02488 Eigenvalues --- 0.02530 0.02651 0.02814 0.02962 0.03919 Eigenvalues --- 0.04798 0.04923 0.05391 0.05582 0.05667 Eigenvalues --- 0.05713 0.05863 0.06304 0.06680 0.07297 Eigenvalues --- 0.07498 0.08126 0.08537 0.09369 0.12470 Eigenvalues --- 0.14472 0.15163 0.15735 0.15963 0.15991 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16011 0.16079 0.16117 0.16618 0.17054 Eigenvalues --- 0.17802 0.19042 0.20325 0.21909 0.22083 Eigenvalues --- 0.22741 0.22772 0.23214 0.23723 0.23994 Eigenvalues --- 0.24132 0.24565 0.24787 0.24890 0.25000 Eigenvalues --- 0.25103 0.25831 0.25936 0.26682 0.27167 Eigenvalues --- 0.27710 0.28536 0.29261 0.29771 0.31297 Eigenvalues --- 0.31807 0.32677 0.33561 0.34567 0.34644 Eigenvalues --- 0.34709 0.34771 0.34875 0.34984 0.35138 Eigenvalues --- 0.35461 0.35519 0.35546 0.35571 0.35624 Eigenvalues --- 0.35709 0.35749 0.35769 0.35986 0.36213 Eigenvalues --- 0.36259 0.40459 0.42133 0.42398 0.42853 Eigenvalues --- 0.43274 0.43425 0.44792 0.45552 0.46232 Eigenvalues --- 0.46929 0.47120 0.47466 0.47793 0.48124 Eigenvalues --- 0.48301 0.49232 0.50038 0.50453 0.52085 Eigenvalues --- 0.52836 0.53620 0.55228 0.56173 0.61506 Eigenvalues --- 0.64447 0.66543 1.29840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.23618443D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31424651D-03 Quartic linear search produced a step of -0.59251. Iteration 1 RMS(Cart)= 0.00002865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 -0.00000 0.00000 2.57976 R33 2.78643 0.00000 -0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 0.00000 0.00000 -0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 -0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 0.00000 0.00000 1.56096 A2 1.87882 0.00000 0.00000 -0.00000 0.00000 1.87882 A3 2.10136 0.00000 -0.00000 0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 -0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 -0.00000 0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 -0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 0.00000 -0.00000 0.00000 1.90344 A11 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 -0.00000 0.00000 0.00000 1.92200 A13 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 -0.00000 0.00000 -0.00000 1.92642 A15 1.94307 -0.00000 -0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 0.00000 -0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 -0.00000 -0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87554 A24 1.89761 0.00000 0.00000 -0.00000 0.00000 1.89761 A25 1.94247 -0.00000 -0.00000 0.00000 -0.00000 1.94247 A26 1.90748 0.00000 -0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 -0.00000 0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 -0.00000 0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 -0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 0.00000 -0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 -0.00000 0.00000 0.00000 1.92022 A33 1.89921 0.00000 -0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 -0.00000 0.00000 1.89635 A35 1.89018 -0.00000 0.00000 -0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 -0.00000 0.00000 1.98286 A37 2.11027 -0.00000 -0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A40 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 -0.00000 -0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 -0.00000 -0.00000 -0.00000 -0.00000 2.13087 A43 2.05873 -0.00000 -0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A46 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A47 2.20837 -0.00000 -0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 -0.00000 -0.00000 -0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 -0.00000 -0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 0.00000 0.00000 2.12558 A51 2.06758 0.00000 -0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A55 2.14383 0.00000 0.00000 0.00000 0.00000 2.14383 A56 2.21122 -0.00000 -0.00000 -0.00000 -0.00000 2.21122 A57 1.92338 -0.00000 -0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 -0.00000 -0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 -0.00000 -0.00000 0.00000 -0.00000 2.06847 A61 2.08345 -0.00000 -0.00000 -0.00000 -0.00000 2.08345 A62 2.13127 0.00000 0.00000 0.00000 0.00000 2.13127 A63 2.12228 -0.00000 -0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A65 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 -0.00000 -0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A68 2.15804 0.00000 0.00000 -0.00000 0.00000 2.15804 A69 2.10863 -0.00000 -0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 -0.00000 -0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10835 -0.00000 -0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A75 2.09045 0.00000 -0.00000 0.00000 -0.00000 2.09045 A76 2.09934 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0.00003 D10 -0.98063 -0.00000 -0.00000 0.00000 0.00000 -0.98063 D11 1.10873 0.00000 0.00000 0.00000 0.00000 1.10873 D12 -3.11479 0.00000 0.00000 0.00000 0.00000 -3.11479 D13 2.12782 0.00000 0.00000 -0.00000 0.00000 2.12782 D14 -2.06601 0.00000 0.00001 -0.00000 0.00000 -2.06600 D15 -0.00634 0.00000 0.00001 -0.00000 0.00000 -0.00634 D16 -0.00452 -0.00000 0.00000 -0.00000 0.00000 -0.00452 D17 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D18 -3.11582 -0.00000 -0.00000 0.00000 -0.00000 -3.11583 D19 0.03124 -0.00000 -0.00000 0.00000 -0.00000 0.03124 D20 -0.00662 0.00000 0.00001 -0.00000 0.00001 -0.00661 D21 -3.12022 0.00000 0.00000 0.00000 0.00001 -3.12021 D22 0.00308 0.00000 -0.00000 0.00000 -0.00000 0.00308 D23 -3.13378 -0.00000 -0.00000 0.00000 -0.00000 -3.13378 D24 0.00449 0.00000 0.00000 -0.00000 0.00000 0.00449 D25 -3.14038 -0.00000 0.00000 -0.00000 0.00000 -3.14038 D26 0.00675 0.00000 -0.00000 0.00000 0.00000 0.00675 D27 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D28 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0.00001 -0.00000 0.00001 -1.22663 D65 -2.15642 -0.00000 0.00000 0.00000 0.00000 -2.15642 D66 0.95527 0.00000 0.00001 -0.00000 0.00001 0.95528 D67 -0.09337 -0.00000 0.00000 0.00000 0.00000 -0.09337 D68 3.01832 0.00000 0.00001 -0.00000 0.00001 3.01833 D69 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D70 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D71 3.13669 0.00000 -0.00000 -0.00000 -0.00000 3.13669 D72 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D73 3.14037 0.00000 0.00000 -0.00000 0.00000 3.14037 D74 0.00708 0.00000 0.00000 -0.00000 0.00000 0.00708 D75 0.00346 -0.00000 -0.00000 0.00000 0.00000 0.00346 D76 -3.12983 0.00000 -0.00000 0.00000 0.00000 -3.12983 D77 -3.13914 -0.00000 0.00000 0.00000 0.00000 -3.13914 D78 0.00262 -0.00000 0.00000 -0.00000 0.00000 0.00262 D79 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D80 -3.13980 0.00000 -0.00000 0.00000 -0.00000 -3.13980 D81 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D82 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D83 3.13258 -0.00000 -0.00000 0.00000 0.00000 3.13258 D84 -0.00782 -0.00000 -0.00000 -0.00000 -0.00000 -0.00782 D85 0.00188 -0.00000 -0.00001 0.00000 -0.00001 0.00188 D86 -3.13369 -0.00000 0.00000 0.00000 0.00000 -3.13368 D87 3.13832 -0.00000 -0.00001 -0.00000 -0.00001 3.13831 D88 0.00275 0.00000 0.00000 0.00000 0.00000 0.00276 D89 -3.03095 0.00000 0.00002 0.00002 0.00003 -3.03092 D90 0.11135 0.00000 0.00002 0.00002 0.00004 0.11139 D91 0.11599 0.00000 0.00001 0.00002 0.00003 0.11603 D92 -3.02489 0.00000 0.00001 0.00002 0.00003 -3.02485 D93 -3.14149 -0.00000 -0.00000 0.00000 0.00000 -3.14149 D94 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D96 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14100 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D102 0.01326 0.00000 0.00000 0.00000 0.00000 0.01327 D103 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00514 D104 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12903 D105 3.13683 -0.00000 -0.00000 -0.00000 -0.00000 3.13683 D106 -0.00300 0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00407 -0.00000 -0.00000 -0.00000 -0.00000 -0.00407 D108 3.13929 0.00000 -0.00000 0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 -0.00000 0.00000 0.00000 -0.00278 D110 -3.14075 0.00000 -0.00000 0.00000 0.00000 -3.14075 D111 3.13150 0.00000 -0.00000 -0.00000 -0.00000 3.13150 D112 -0.00646 -0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00067 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-9.076625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747307 -1.743856 2.565066 2 9 0 -3.543916 -1.092354 1.743322 3 9 0 -7.012265 -1.094046 -1.394638 4 8 0 -0.864935 0.257812 -1.278714 5 7 0 -2.114326 2.041056 0.697249 6 7 0 1.541051 -1.028291 0.241966 7 7 0 -1.823934 2.732770 -0.429246 8 7 0 -3.466205 3.759434 0.714445 9 7 0 8.629794 0.991842 -1.645792 10 6 0 -1.554002 -0.222509 -0.148058 11 6 0 -0.891258 -1.574432 0.258637 12 6 0 -1.417095 0.803487 1.000060 13 6 0 -3.033841 -0.459028 -0.479761 14 6 0 -0.807073 -2.534107 -0.932191 15 6 0 0.474435 -1.400006 0.874075 16 6 0 -3.958614 -0.880190 0.471255 17 6 0 -3.520149 -0.263915 -1.771321 18 6 0 2.646799 -0.984825 1.067098 19 6 0 -5.295200 -1.101225 0.199463 20 6 0 -4.854833 -0.472627 -2.096976 21 6 0 -3.095966 2.667842 1.360315 22 6 0 2.403131 -1.339594 2.362628 23 6 0 -5.719289 -0.887642 -1.100501 24 6 0 3.942752 -0.568979 0.499850 25 6 0 -2.662292 3.750470 -0.374556 26 6 0 5.123748 -0.629188 1.248020 27 6 0 4.000746 -0.101151 -0.816912 28 6 0 6.329860 -0.228391 0.701847 29 6 0 5.202453 0.301289 -1.373855 30 6 0 6.374295 0.240258 -0.615004 31 6 0 7.622234 0.655989 -1.185722 32 1 0 -1.536914 -2.014338 1.022460 33 1 0 -0.359589 1.030089 1.142982 34 1 0 -1.830282 0.414717 1.928980 35 1 0 -0.148697 -2.126458 -1.698747 36 1 0 -1.794599 -2.698539 -1.367322 37 1 0 -0.410376 -3.498516 -0.607852 38 1 0 -1.055016 1.212093 -1.357875 39 1 0 -2.820809 0.052996 -2.534429 40 1 0 -5.976135 -1.427325 0.975005 41 1 0 -5.224465 -0.319218 -3.103416 42 1 0 -3.498442 2.302320 2.294167 43 1 0 3.089278 -1.380441 3.194719 44 1 0 -2.688790 4.508199 -1.144608 45 1 0 5.108296 -0.998737 2.266738 46 1 0 3.087348 -0.056651 -1.396355 47 1 0 7.239452 -0.279409 1.288841 48 1 0 5.237929 0.664145 -2.394559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417500 0.000000 3 F 8.735701 4.677205 0.000000 4 O 4.623920 4.258238 6.295287 0.000000 5 N 5.099338 3.599480 6.180183 2.940301 0.000000 6 N 2.557119 5.302364 8.708732 3.123346 4.794784 7 N 5.968029 4.723343 6.518841 2.786880 1.353436 8 N 7.173889 4.960289 6.370168 4.795899 2.186479 9 N 9.346068 12.807388 15.782523 9.530132 11.046575 10 C 3.869311 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077871 6.358524 2.391915 3.841879 12 C 3.690912 2.944490 6.375041 2.407374 1.452379 13 C 5.021836 2.367145 4.131357 2.419988 2.912264 14 C 3.907864 4.089906 6.386865 2.813936 5.029524 15 C 1.747038 4.122789 7.828880 3.029318 4.309740 16 C 5.222610 1.354674 3.584979 3.732063 3.462102 17 C 6.261442 3.611038 3.609139 2.750459 3.658288 18 C 2.535371 6.228466 9.968430 4.402187 5.653411 19 C 6.520809 2.334647 2.342973 4.864076 4.498853 20 C 7.398285 4.104930 2.352436 4.137920 4.651523 21 C 5.973713 3.806104 6.089250 4.213101 1.340199 22 C 1.716439 5.984316 10.140366 5.146973 5.883001 23 C 7.482403 3.586292 1.341978 4.990850 4.980456 24 C 3.982000 7.607256 11.130013 5.192372 6.598443 25 C 7.103123 5.358695 6.590309 4.030714 2.090724 26 C 4.704288 8.694150 12.429101 6.560142 7.734550 27 C 4.972034 8.028649 11.072760 4.900710 6.654010 28 C 6.077263 9.966070 13.533548 7.478241 8.743838 29 C 6.288564 9.389249 12.294175 6.068289 7.800738 30 C 6.761106 10.281462 13.475467 7.269613 8.776194 31 C 8.190989 11.675569 14.740246 8.497013 10.013222 32 H 2.769559 2.323307 6.055475 3.302971 4.109183 33 H 3.307917 3.873643 7.430314 2.591601 2.073604 34 H 3.421696 2.289601 6.338435 3.353478 2.059811 35 H 4.373707 4.944161 6.947440 2.524711 5.193522 36 H 4.778743 3.913573 5.458863 3.100345 5.179618 37 H 3.806109 4.597468 7.070039 3.842743 5.940841 38 H 5.232157 4.595925 6.388150 0.976243 2.456187 39 H 6.478038 4.487078 4.492565 2.333284 3.859436 40 H 6.916152 2.572588 2.607652 5.834664 5.198113 41 H 8.356037 5.187761 2.591624 4.761093 5.448754 42 H 5.871228 3.439376 6.122870 4.886804 2.129362 43 H 2.452216 6.796235 11.098892 6.191225 6.709806 44 H 8.040936 6.359055 7.080969 4.627119 3.131971 45 H 4.434233 8.668535 12.661862 7.058939 7.991865 46 H 4.900542 7.409718 10.152753 3.966518 5.986733 47 H 6.776526 10.823514 14.525017 8.518334 9.655450 48 H 7.110699 9.865503 12.416052 6.217328 8.093876 6 7 8 9 10 6 N 0.000000 7 N 5.091093 0.000000 8 N 6.943929 2.249249 0.000000 9 N 7.608867 10.667298 12.631052 0.000000 10 C 3.221918 2.980873 4.500699 10.364727 0.000000 11 C 2.492925 4.460388 5.940390 10.043059 1.559592 12 C 3.561003 2.435276 3.608054 10.391149 1.545828 13 C 4.666325 3.413796 4.405506 11.811225 1.534891 14 C 3.026518 5.387668 7.027877 10.099307 2.552696 15 C 1.294373 4.905200 6.494147 8.864567 2.558479 16 C 5.506435 4.291998 4.672014 12.901722 2.568706 17 C 5.500304 3.695732 4.729617 12.215310 2.549986 18 C 1.380366 6.003917 7.746042 6.860264 4.438971 19 C 6.836772 5.210036 5.218853 14.201809 3.858688 20 C 6.832769 4.716168 5.267135 13.571418 3.841395 21 C 6.034404 2.196545 1.321286 12.220438 3.606518 22 C 2.310260 6.499754 7.947685 7.763657 4.817710 23 C 7.384751 5.360201 5.474096 14.481920 4.324253 24 C 2.458788 6.709653 8.583348 5.385936 5.545641 25 C 6.394118 1.319677 1.353617 11.693472 4.130880 26 C 3.742612 7.898498 9.660848 4.826412 6.834235 27 C 2.833886 6.489090 8.544268 4.828019 5.596188 28 C 4.876887 8.748269 10.576663 3.505720 7.929544 29 C 4.217170 7.494965 9.563754 3.506777 6.886699 30 C 5.069898 8.570770 10.535059 2.591270 7.955507 31 C 6.469612 9.701308 11.670282 1.157428 9.276412 32 H 3.324955 4.972410 6.095365 10.932458 2.140340 33 H 2.942990 2.741410 4.157406 9.412106 2.159261 34 H 4.036604 3.306757 3.916436 11.069113 2.190085 35 H 2.797782 5.294351 7.174473 9.316035 2.829230 36 H 4.062770 5.511803 6.988092 11.061846 2.770419 37 H 3.260716 6.392103 7.985261 10.147182 3.500217 38 H 3.783963 1.940630 4.073977 9.691592 1.941836 39 H 5.282364 3.550598 4.970854 11.523343 2.715781 40 H 7.563376 6.043102 5.768024 15.035096 4.718910 41 H 7.580671 5.294283 5.856872 13.992285 4.713363 42 H 6.379732 3.225871 2.149358 12.819312 4.014980 43 H 3.352576 7.361473 8.691630 7.730174 5.837381 44 H 7.104003 2.100444 2.149676 11.862811 4.965929 45 H 4.101928 8.321556 9.928336 5.627722 7.128814 46 H 2.453409 5.730346 7.871914 5.646261 4.809146 47 H 5.841964 9.704124 11.456582 3.487292 8.910261 48 H 4.845876 7.616534 9.747239 3.488952 7.208555 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529364 0.000000 14 C 1.531709 3.904517 3.077197 0.000000 15 C 1.508080 2.906740 3.876379 2.488181 0.000000 16 C 3.152119 3.094144 1.391767 3.825875 4.481562 17 C 3.570610 3.639057 1.393805 3.635753 4.923975 18 C 3.676831 4.440471 5.910914 4.280965 2.220089 19 C 4.429688 4.394154 2.446938 4.845315 5.816620 20 C 4.740549 4.799806 2.435483 4.689433 6.171570 21 C 4.906253 2.534603 3.628644 6.128205 5.434297 22 C 3.915983 4.587321 6.198003 4.752694 2.437069 23 C 5.062492 5.077515 2.789384 5.183536 6.521019 24 C 4.943356 5.555342 7.045891 5.336038 3.586066 25 C 5.647307 3.482067 4.227173 6.576375 6.158371 26 C 6.168684 6.700497 8.340290 6.599748 4.727589 27 C 5.221021 5.785564 7.051749 5.389590 4.120840 28 C 7.358859 7.821062 9.440778 7.676081 5.973972 29 C 6.581540 7.050254 8.319496 6.659499 5.504702 30 C 7.539536 7.976930 9.435058 7.705177 6.302076 31 C 8.918548 9.301014 10.737485 9.016330 7.717572 32 H 1.092618 2.820460 2.629913 2.150229 2.108304 33 H 2.801476 1.090914 3.464447 4.148504 2.583267 34 H 2.761979 1.088466 2.830904 4.234244 3.117333 35 H 2.165059 4.180546 3.548282 1.089608 2.745075 36 H 2.173335 4.243960 2.709040 1.091597 3.443627 37 H 2.164290 4.701712 4.017146 1.092084 2.717120 38 H 3.225624 2.420313 2.734864 3.778452 3.760835 39 H 3.764692 3.876372 2.128195 3.649028 4.958604 40 H 5.137198 5.075628 3.422139 5.619748 6.451418 41 H 5.626335 5.709208 3.420811 5.397528 7.033207 42 H 5.096077 2.872842 3.941519 6.406550 5.613166 43 H 4.950038 5.467491 7.200235 5.791708 3.496165 44 H 6.496047 4.465614 5.023389 7.292466 6.999140 45 H 6.352837 6.887177 8.609816 6.897977 4.855223 46 H 4.568584 5.174229 6.202500 4.638939 3.713054 47 H 8.297400 8.728794 10.425966 8.646572 6.869732 48 H 7.043977 7.472095 8.564471 6.993525 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633058 6.826975 0.000000 19 C 1.381734 2.781346 7.990099 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758074 4.310716 6.812290 4.515537 4.990893 22 C 6.652830 7.302867 1.365149 8.000025 8.562577 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907545 7.806803 1.474515 9.258147 9.173346 25 C 4.882506 4.336145 7.258638 5.549833 5.060485 26 C 9.118973 9.163340 2.508882 10.482212 10.525473 27 C 8.100475 7.582958 2.482649 9.404668 8.955324 28 C 10.311679 10.155811 3.777637 11.668601 11.532147 29 C 9.419420 8.749927 3.760812 10.707151 10.112904 30 C 10.450090 9.974532 4.269019 11.774551 11.348910 31 C 11.799215 11.195618 5.702844 13.109792 12.561105 32 H 2.730339 3.847391 4.308751 3.954215 4.807945 33 H 4.129572 4.489627 3.619946 5.458295 5.741315 34 H 2.886442 4.124127 4.769256 4.158722 5.113082 35 H 4.558241 3.852405 4.094877 5.580394 5.004144 36 H 3.371902 3.011335 5.346890 4.154569 3.853844 37 H 4.539835 4.635407 4.297722 5.500934 5.579130 38 H 4.019235 2.902830 4.940686 5.075028 4.221748 39 H 3.346577 1.082517 6.628937 3.863807 2.145902 40 H 2.150235 3.863638 8.634771 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696368 4.807725 7.076370 4.381808 5.368636 43 H 7.572337 8.342225 2.208861 8.907805 9.588277 44 H 5.766993 4.884363 7.970789 6.329735 5.514288 45 H 9.243737 9.554891 2.738302 10.607396 10.889569 46 H 7.335651 6.621373 2.669118 8.596795 7.983867 47 H 11.243935 11.186324 4.651800 12.608712 12.560764 48 H 9.755731 8.829137 4.627757 10.990555 10.160938 21 22 23 24 25 21 C 0.000000 22 C 6.877808 0.000000 23 C 5.057559 8.841450 0.000000 24 C 7.794932 2.536577 9.798863 0.000000 25 C 2.090439 7.685014 5.602170 7.940330 0.000000 26 C 8.857015 3.024696 11.097469 1.399334 9.079459 27 C 7.922813 3.767704 9.755925 1.398602 7.708874 28 C 9.882709 4.405924 12.201028 2.419729 9.891854 29 C 9.052073 4.948738 10.989665 2.419707 8.645789 30 C 9.974011 5.208874 12.155766 2.794667 9.697387 31 C 11.198646 6.619077 13.430797 4.228509 10.770575 32 H 4.946473 4.216074 4.823761 5.691126 6.037478 33 H 3.196440 3.838692 6.118603 4.634736 3.873736 34 H 2.646112 4.602982 5.098850 6.028100 4.138329 35 H 6.405433 4.860633 5.737949 4.898931 6.527627 36 H 6.158865 5.777560 4.330559 6.398324 6.582416 37 H 7.007856 4.626069 5.936660 5.362733 7.594297 38 H 3.697735 5.684367 5.121580 5.621481 3.161267 39 H 4.699166 7.294520 3.367809 7.439050 4.285031 40 H 5.021377 8.493839 2.159850 9.967289 6.293841 41 H 5.777364 9.439228 2.140006 9.853110 5.529356 42 H 1.080589 6.935185 5.160599 8.175286 3.149344 43 H 7.616487 1.079278 9.812371 2.940953 8.493911 44 H 3.134861 8.510291 6.188778 8.512305 1.080665 45 H 9.031905 2.728240 11.339631 2.159879 9.482269 46 H 7.297634 4.030391 8.850703 2.142379 6.971126 47 H 10.747663 5.066262 13.191204 3.402144 10.819027 48 H 9.357761 5.889133 11.141960 3.402305 8.718905 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140785 8.073322 7.518212 8.387593 33 H 5.729853 4.912577 6.821078 6.148327 7.004252 34 H 7.064840 6.465827 8.276917 7.770517 8.591704 35 H 6.222855 4.700785 7.164999 5.885092 7.023195 36 H 7.680218 6.374590 8.740133 7.612998 8.713974 37 H 6.504139 5.571695 7.605249 6.821226 7.746628 38 H 6.954001 5.251474 7.800887 6.323427 7.529342 39 H 8.825434 7.036138 9.710170 8.110568 9.395169 40 H 11.131889 10.222908 12.367278 11.552752 12.563522 41 H 11.230164 9.506849 12.165143 10.587588 11.875877 42 H 9.166805 8.467190 10.273048 9.652154 10.496967 43 H 2.914289 4.308194 4.247705 5.307126 5.285072 44 H 9.651589 8.130399 10.352813 8.945522 10.031716 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.322999 3.266367 0.000000 34 H 9.955382 2.609243 1.777474 0.000000 35 H 8.269981 3.056907 4.252492 4.737689 0.000000 36 H 9.998129 2.499118 4.718427 4.534231 1.773728 37 H 9.061825 2.475841 4.855540 4.874940 1.772307 38 H 8.696756 4.038326 2.602120 3.469908 3.476137 39 H 10.547027 4.309723 4.531630 4.586284 3.548037 40 H 13.925681 4.478116 6.132919 4.635870 6.449556 41 H 13.025601 5.787428 6.596935 6.114258 5.568001 42 H 11.768155 4.909009 3.577177 2.545421 6.839461 43 H 6.624424 5.149969 4.681342 5.387648 5.914983 44 H 11.007199 6.968966 4.770272 5.190432 7.125855 45 H 4.580119 6.836555 5.939422 7.089132 6.680778 46 H 4.595369 5.573778 4.417082 5.955092 3.853249 47 H 2.673004 8.950169 7.712424 9.118753 8.180587 48 H 2.673250 8.046663 6.631766 8.289440 6.106338 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979965 4.813308 0.000000 39 H 3.160094 4.704798 2.417811 0.000000 40 H 4.958602 6.145970 6.051964 4.946065 0.000000 41 H 4.520970 6.285796 4.772435 2.497970 4.292602 42 H 6.427922 7.183840 4.527288 5.369728 4.667911 43 H 6.811891 5.585102 6.680009 8.355059 9.333330 44 H 7.265415 8.341869 3.684972 4.668818 7.108435 45 H 7.984089 6.705811 7.484116 9.328883 11.167671 46 H 5.551020 4.970135 4.332479 6.017770 9.468306 47 H 9.722215 8.513516 8.833339 10.767392 13.269059 48 H 7.862526 7.240402 6.401259 8.083089 11.894682 41 42 43 44 45 41 H 0.000000 42 H 6.243839 0.000000 43 H 10.483846 7.600775 0.000000 44 H 5.794009 4.164927 9.321583 0.000000 45 H 11.664744 9.218116 2.254612 10.136971 0.000000 46 H 8.489360 7.909319 4.778115 7.366478 4.288357 47 H 13.215246 11.089562 4.697721 11.287730 2.452660 48 H 10.532387 10.049475 6.327484 8.897865 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747187 0.0627369 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4856559227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2076. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2493 1019. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 443. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3159 599. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000440 -0.000002412 -0.000001763 2 9 0.000000415 -0.000002022 -0.000000364 3 9 -0.000000278 0.000001183 0.000000290 4 8 -0.000000218 0.000001323 0.000000411 5 7 -0.000000166 -0.000001006 0.000002773 6 7 0.000000027 0.000000062 -0.000001185 7 7 -0.000000064 0.000000475 0.000003253 8 7 0.000000092 -0.000001066 0.000004776 9 7 -0.000000488 0.000002015 -0.000000521 10 6 -0.000000033 0.000000067 0.000000185 11 6 0.000000062 -0.000000271 -0.000001362 12 6 0.000000271 -0.000001194 0.000001139 13 6 -0.000000177 0.000000295 0.000000278 14 6 -0.000000074 0.000000861 -0.000002524 15 6 0.000000483 -0.000001386 -0.000001696 16 6 0.000000215 -0.000000658 -0.000000080 17 6 -0.000000422 0.000001779 0.000000465 18 6 0.000000199 -0.000001017 -0.000001460 19 6 0.000000003 -0.000000456 -0.000000093 20 6 -0.000000360 0.000002047 0.000000543 21 6 0.000000177 -0.000001482 0.000003598 22 6 0.000000576 -0.000002621 -0.000001863 23 6 -0.000000102 0.000000914 0.000000384 24 6 0.000000122 -0.000000329 -0.000001258 25 6 -0.000000327 0.000000325 0.000004663 26 6 0.000000308 -0.000001167 -0.000001628 27 6 -0.000000198 0.000001063 -0.000000857 28 6 0.000000033 -0.000000519 -0.000001210 29 6 -0.000000381 0.000001548 -0.000000649 30 6 -0.000000181 0.000000874 -0.000000942 31 6 0.000000033 0.000001677 -0.000000837 32 1 0.000000288 -0.000001143 -0.000001712 33 1 0.000000222 -0.000001288 0.000001314 34 1 0.000000292 -0.000002178 0.000000908 35 1 -0.000000254 0.000001783 -0.000002116 36 1 -0.000000154 0.000001375 -0.000002416 37 1 0.000000000 0.000000613 -0.000003548 38 1 -0.000000261 0.000001428 0.000001634 39 1 -0.000000486 0.000002576 0.000000738 40 1 0.000000286 -0.000001317 -0.000000220 41 1 -0.000000626 0.000003086 0.000000787 42 1 0.000000345 -0.000002584 0.000003213 43 1 0.000000704 -0.000003309 -0.000002019 44 1 -0.000000397 0.000001087 0.000005441 45 1 0.000000487 -0.000002186 -0.000001964 46 1 -0.000000237 0.000001516 -0.000000602 47 1 0.000000292 -0.000001047 -0.000001604 48 1 -0.000000487 0.000002686 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005441 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000491 RMS 0.000000096 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 25 DE= 4.55D-13 DEPred=-9.08D-11 R=-5.01D-03 Trust test=-5.01D-03 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00085 0.00283 0.00303 0.00363 0.00530 Eigenvalues --- 0.00740 0.01008 0.01281 0.01483 0.01535 Eigenvalues --- 0.01792 0.01822 0.01984 0.02100 0.02119 Eigenvalues --- 0.02172 0.02180 0.02194 0.02210 0.02217 Eigenvalues --- 0.02220 0.02231 0.02237 0.02246 0.02266 Eigenvalues --- 0.02275 0.02304 0.02312 0.02324 0.02450 Eigenvalues --- 0.02491 0.02533 0.02718 0.02961 0.03926 Eigenvalues --- 0.04819 0.04929 0.05399 0.05589 0.05673 Eigenvalues --- 0.05738 0.05844 0.06317 0.06693 0.07317 Eigenvalues --- 0.07541 0.08168 0.08550 0.09365 0.12532 Eigenvalues --- 0.14444 0.15113 0.15871 0.15975 0.15994 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16011 Eigenvalues --- 0.16017 0.16083 0.16120 0.16636 0.17060 Eigenvalues --- 0.17946 0.19043 0.19994 0.21876 0.22051 Eigenvalues --- 0.22711 0.22772 0.23330 0.23931 0.23995 Eigenvalues --- 0.24153 0.24582 0.24779 0.24900 0.25007 Eigenvalues --- 0.25119 0.25844 0.25929 0.26646 0.27194 Eigenvalues --- 0.27851 0.28486 0.29330 0.29854 0.31300 Eigenvalues --- 0.31875 0.32689 0.33703 0.34569 0.34665 Eigenvalues --- 0.34770 0.34778 0.34927 0.35022 0.35139 Eigenvalues --- 0.35487 0.35520 0.35560 0.35590 0.35624 Eigenvalues --- 0.35711 0.35755 0.35781 0.35996 0.36202 Eigenvalues --- 0.36274 0.40655 0.42179 0.42337 0.42866 Eigenvalues --- 0.43280 0.43387 0.44916 0.45553 0.46269 Eigenvalues --- 0.46946 0.47122 0.47503 0.47914 0.48155 Eigenvalues --- 0.48316 0.49268 0.50191 0.50732 0.52347 Eigenvalues --- 0.52881 0.53741 0.55361 0.56227 0.61680 Eigenvalues --- 0.64508 0.66649 1.30117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.21687388D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60372 0.39628 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 -0.00000 0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.74460 0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 -0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 -0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 0.00000 0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 0.00000 -0.00000 0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 -0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 -0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 -0.00000 0.00000 0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 -0.00000 0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 0.00000 1.87239 A10 1.90344 0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 -0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 0.00000 -0.00000 1.85479 A18 1.91768 0.00000 -0.00000 0.00000 0.00000 1.91768 A19 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 -0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 -0.00000 0.00000 1.89197 A23 1.87554 -0.00000 -0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 -0.00000 0.00000 0.00000 1.89761 A25 1.94247 -0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 -0.00000 0.00000 0.00000 2.11189 A29 2.03054 0.00000 -0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 0.00000 -0.00000 0.00000 0.00000 1.92022 A33 1.89921 0.00000 -0.00000 0.00000 -0.00000 1.89921 A34 1.89635 0.00000 -0.00000 0.00000 0.00000 1.89635 A35 1.89018 0.00000 -0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 0.00000 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-3.13974 D115 3.14047 0.00000 0.00000 -0.00000 0.00000 3.14047 D116 0.00007 0.00000 -0.00000 0.00000 0.00000 0.00007 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 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 0.000017 0.000004 NO Predicted change in Energy=-3.330382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747300 -1.743847 2.565066 2 9 0 -3.543912 -1.092376 1.743317 3 9 0 -7.012270 -1.094038 -1.394634 4 8 0 -0.864935 0.257807 -1.278716 5 7 0 -2.114320 2.041051 0.697251 6 7 0 1.541048 -1.028291 0.241964 7 7 0 -1.823921 2.732767 -0.429242 8 7 0 -3.466182 3.759441 0.714453 9 7 0 8.629791 0.991845 -1.645792 10 6 0 -1.554003 -0.222515 -0.148061 11 6 0 -0.891259 -1.574439 0.258632 12 6 0 -1.417095 0.803477 1.000060 13 6 0 -3.033843 -0.459032 -0.479762 14 6 0 -0.807075 -2.534113 -0.932197 15 6 0 0.474433 -1.400012 0.874070 16 6 0 -3.958614 -0.880201 0.471252 17 6 0 -3.520155 -0.263906 -1.771320 18 6 0 2.646794 -0.984822 1.067097 19 6 0 -5.295201 -1.101233 0.199461 20 6 0 -4.854839 -0.472614 -2.096972 21 6 0 -3.095953 2.667844 1.360320 22 6 0 2.403126 -1.339594 2.362626 23 6 0 -5.719293 -0.887637 -1.100499 24 6 0 3.942748 -0.568975 0.499850 25 6 0 -2.662270 3.750474 -0.374548 26 6 0 5.123739 -0.629157 1.248030 27 6 0 4.000746 -0.101172 -0.816921 28 6 0 6.329851 -0.228360 0.701857 29 6 0 5.202454 0.301266 -1.373864 30 6 0 6.374292 0.240262 -0.615003 31 6 0 7.622231 0.655992 -1.185722 32 1 0 -1.536915 -2.014345 1.022454 33 1 0 -0.359589 1.030074 1.142988 34 1 0 -1.830288 0.414706 1.928977 35 1 0 -0.148698 -2.126463 -1.698752 36 1 0 -1.794601 -2.698544 -1.367329 37 1 0 -0.410379 -3.498523 -0.607858 38 1 0 -1.055011 1.212091 -1.357872 39 1 0 -2.820816 0.053012 -2.534426 40 1 0 -5.976133 -1.427339 0.975003 41 1 0 -5.224474 -0.319195 -3.103411 42 1 0 -3.498432 2.302322 2.294170 43 1 0 3.089273 -1.380442 3.194717 44 1 0 -2.688761 4.508207 -1.144598 45 1 0 5.108283 -0.998685 2.266755 46 1 0 3.087352 -0.056692 -1.396371 47 1 0 7.239439 -0.279358 1.288858 48 1 0 5.237934 0.664102 -2.394575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417487 0.000000 3 F 8.735697 4.677205 0.000000 4 O 4.623914 4.258238 6.295288 0.000000 5 N 5.099319 3.599494 6.180185 2.940300 0.000000 6 N 2.557119 5.302357 8.708733 3.123343 4.794774 7 N 5.968009 4.723357 6.518849 2.786878 1.353436 8 N 7.173868 4.960316 6.370185 4.795899 2.186480 9 N 9.346068 12.807384 15.782524 9.530131 11.046565 10 C 3.869303 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077863 6.358526 2.391915 3.841878 12 C 3.690895 2.944494 6.375038 2.407375 1.452379 13 C 5.021829 2.367145 4.131357 2.419989 2.912267 14 C 3.907870 4.089897 6.386871 2.813937 5.029524 15 C 1.747038 4.122782 7.828881 3.029317 4.309736 16 C 5.222601 1.354674 3.584979 3.732064 3.462111 17 C 6.261440 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228458 9.968429 4.402183 5.653397 19 C 6.520802 2.334647 2.342973 4.864077 4.498860 20 C 7.398283 4.104930 2.352436 4.137921 4.651520 21 C 5.973694 3.806128 6.089259 4.213102 1.340199 22 C 1.716439 5.984307 10.140365 5.146969 5.882989 23 C 7.482399 3.586292 1.341978 4.990851 4.980457 24 C 3.982000 7.607249 11.130013 5.192368 6.598429 25 C 7.103102 5.358716 6.590325 4.030714 2.090724 26 C 4.704289 8.694139 12.429099 6.560135 7.734524 27 C 4.972034 8.028647 11.072763 4.900712 6.654012 28 C 6.077263 9.966061 13.533547 7.478234 8.743814 29 C 6.288565 9.389248 12.294177 6.068291 7.800740 30 C 6.761106 10.281457 13.475467 7.269610 8.776182 31 C 8.190989 11.675565 14.740247 8.497011 10.013211 32 H 2.769559 2.323296 6.055476 3.302971 4.109183 33 H 3.307892 3.873642 7.430313 2.591606 2.073604 34 H 3.421684 2.289601 6.338425 3.353478 2.059811 35 H 4.373711 4.944153 6.947446 2.524712 5.193522 36 H 4.778748 3.913564 5.458870 3.100345 5.179621 37 H 3.806121 4.597455 7.070045 3.842745 5.940842 38 H 5.232144 4.595930 6.388154 0.976243 2.456184 39 H 6.478038 4.487078 4.492565 2.333285 3.859427 40 H 6.916143 2.572587 2.607652 5.834665 5.198123 41 H 8.356036 5.187761 2.591623 4.761095 5.448748 42 H 5.871211 3.439402 6.122875 4.886805 2.129362 43 H 2.452216 6.796226 11.098890 6.191222 6.709793 44 H 8.040913 6.359077 7.080989 4.627118 3.131972 45 H 4.434234 8.668521 12.661860 7.058929 7.991829 46 H 4.900542 7.409720 10.152757 3.966526 5.986750 47 H 6.776526 10.823502 14.525015 8.518326 9.655418 48 H 7.110700 9.865505 12.416056 6.217334 8.093888 6 7 8 9 10 6 N 0.000000 7 N 5.091080 0.000000 8 N 6.943917 2.249248 0.000000 9 N 7.608867 10.667282 12.631030 0.000000 10 C 3.221915 2.980874 4.500703 10.364726 0.000000 11 C 2.492925 4.460387 5.940394 10.043059 1.559592 12 C 3.560996 2.435276 3.608054 10.391147 1.545828 13 C 4.666323 3.413802 4.405518 11.811225 1.534891 14 C 3.026522 5.387668 7.027883 10.099309 2.552696 15 C 1.294373 4.905193 6.494143 8.864567 2.558478 16 C 5.506431 4.292009 4.672036 12.901720 2.568706 17 C 5.500306 3.695732 4.729620 12.215312 2.549987 18 C 1.380366 6.003898 7.746023 6.860264 4.438967 19 C 6.836770 5.210049 5.218877 14.201807 3.858688 20 C 6.832772 4.716170 5.267141 13.571420 3.841395 21 C 6.034394 2.196545 1.321286 12.220423 3.606521 22 C 2.310260 6.499737 7.947667 7.763657 4.817706 23 C 7.384751 5.360209 5.474112 14.481920 4.324253 24 C 2.458788 6.709633 8.583326 5.385936 5.545638 25 C 6.394104 1.319677 1.353617 11.693448 4.130882 26 C 3.742613 7.898465 9.660810 4.826412 6.834228 27 C 2.833885 6.489088 8.544265 4.828019 5.596190 28 C 4.876887 8.748238 10.576625 3.505720 7.929537 29 C 4.217169 7.494962 9.563749 3.506777 6.886701 30 C 5.069898 8.570752 10.535037 2.591270 7.955505 31 C 6.469612 9.701291 11.670260 1.157428 9.276411 32 H 3.324955 4.972411 6.095371 10.932458 2.140340 33 H 2.942980 2.741412 4.157404 9.412104 2.159262 34 H 4.036603 3.306757 3.916436 11.069116 2.190084 35 H 2.797785 5.294351 7.174478 9.316036 2.829231 36 H 4.062772 5.511806 6.988102 11.061847 2.770419 37 H 3.260722 6.392103 7.985267 10.147186 3.500217 38 H 3.783954 1.940628 4.073975 9.691584 1.941837 39 H 5.282369 3.550590 4.970849 11.523345 2.715782 40 H 7.563372 6.043116 5.768053 15.035094 4.718910 41 H 7.580675 5.294282 5.856872 13.992289 4.713363 42 H 6.379725 3.225871 2.149358 12.819300 4.014984 43 H 3.352576 7.361456 8.691611 7.730175 5.837378 44 H 7.103987 2.100444 2.149675 11.862782 4.965932 45 H 4.101930 8.321514 9.928286 5.627722 7.128804 46 H 2.453406 5.730360 7.871929 5.646261 4.809154 47 H 5.841965 9.704085 11.456534 3.487292 8.910253 48 H 4.845875 7.616542 9.747247 3.488952 7.208560 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077199 0.000000 15 C 1.508080 2.906737 3.876378 2.488182 0.000000 16 C 3.152116 3.094144 1.391766 3.825871 4.481559 17 C 3.570615 3.639054 1.393805 3.635763 4.923978 18 C 3.676831 4.440462 5.910911 4.280969 2.220089 19 C 4.429687 4.394153 2.446938 4.845314 5.816618 20 C 4.740554 4.799802 2.435483 4.689443 6.171572 21 C 4.906257 2.534603 3.628652 6.128210 5.434294 22 C 3.915983 4.587312 6.198000 4.752697 2.437069 23 C 5.062494 5.077512 2.789384 5.183541 6.521020 24 C 4.943356 5.555335 7.045889 5.336042 3.586066 25 C 5.647308 3.482068 4.227183 6.576379 6.158365 26 C 6.168685 6.700481 8.340285 6.599757 4.727590 27 C 5.221020 5.785570 7.051751 5.389586 4.120840 28 C 7.358860 7.821048 9.440774 7.676089 5.973972 29 C 6.581539 7.050259 8.319498 6.659495 5.504701 30 C 7.539536 7.976926 9.435057 7.705180 6.302076 31 C 8.918548 9.301011 10.737484 9.016332 7.717571 32 H 1.092618 2.820457 2.629914 2.150230 2.108304 33 H 2.801472 1.090914 3.464446 4.148502 2.583260 34 H 2.761979 1.088466 2.830898 4.234243 3.117334 35 H 2.165059 4.180546 3.548284 1.089608 2.745076 36 H 2.173335 4.243959 2.709042 1.091597 3.443628 37 H 2.164290 4.701710 4.017148 1.092084 2.717122 38 H 3.225623 2.420313 2.734868 3.778454 3.760831 39 H 3.764699 3.876367 2.128195 3.649043 4.958609 40 H 5.137195 5.075628 3.422139 5.619744 6.451414 41 H 5.626341 5.709203 3.420811 5.397541 7.033212 42 H 5.096081 2.872842 3.941526 6.406556 5.613166 43 H 4.950038 5.467483 7.200232 5.791710 3.496165 44 H 6.496048 4.465614 5.023400 7.292470 6.999133 45 H 6.352839 6.887152 8.609809 6.897992 4.855224 46 H 4.568582 5.174246 6.202506 4.638926 3.713053 47 H 8.297401 8.728776 10.425959 8.646583 6.869732 48 H 7.043975 7.472107 8.564475 6.993516 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633053 6.826975 0.000000 19 C 1.381734 2.781346 7.990096 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758092 4.310716 6.812275 4.515554 4.990894 22 C 6.652825 7.302867 1.365149 8.000021 8.562578 23 C 2.360180 2.382279 8.642878 1.383971 1.382926 24 C 7.907540 7.806804 1.474515 9.258144 9.173348 25 C 4.882524 4.336149 7.258618 5.549853 5.060492 26 C 9.118966 9.163339 2.508882 10.482207 10.525472 27 C 8.100475 7.582962 2.482649 9.404668 8.955328 28 C 10.311673 10.155810 3.777637 11.668597 11.532146 29 C 9.419420 8.749931 3.760813 10.707152 10.112908 30 C 10.450087 9.974533 4.269020 11.774549 11.348912 31 C 11.799213 11.195619 5.702844 13.109791 12.561107 32 H 2.730335 3.847395 4.308751 3.954213 4.807949 33 H 4.129571 4.489627 3.619932 5.458294 5.741314 34 H 2.886436 4.124119 4.769254 4.158715 5.113072 35 H 4.558239 3.852415 4.094881 5.580394 5.004154 36 H 3.371899 3.011346 5.346893 4.154568 3.853856 37 H 4.539830 4.635417 4.297729 5.500932 5.579141 38 H 4.019240 2.902832 4.940675 5.075033 4.221752 39 H 3.346577 1.082517 6.628939 3.863807 2.145902 40 H 2.150235 3.863638 8.634766 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696384 4.807724 7.076358 4.381823 5.368635 43 H 7.572332 8.342224 2.208861 8.907801 9.588276 44 H 5.767013 4.884368 7.970766 6.329758 5.514298 45 H 9.243727 9.554888 2.738302 10.607389 10.889567 46 H 7.335654 6.621380 2.669118 8.596798 7.983874 47 H 11.243927 11.186321 4.651800 12.608706 12.560763 48 H 9.755734 8.829143 4.627757 10.990558 10.160943 21 22 23 24 25 21 C 0.000000 22 C 6.877794 0.000000 23 C 5.057568 8.841448 0.000000 24 C 7.794916 2.536577 9.798862 0.000000 25 C 2.090439 7.684995 5.602185 7.940306 0.000000 26 C 8.856984 3.024695 11.097466 1.399334 9.079420 27 C 7.922813 3.767705 9.755927 1.398602 7.708868 28 C 9.882680 4.405924 12.201025 2.419729 9.891815 29 C 9.052072 4.948739 10.989667 2.419707 8.645782 30 C 9.973996 5.208875 12.155767 2.794668 9.697363 31 C 11.198631 6.619078 13.430798 4.228509 10.770551 32 H 4.946478 4.216074 4.823763 5.691126 6.037481 33 H 3.196437 3.838677 6.118601 4.634726 3.873736 34 H 2.646112 4.602980 5.098841 6.028099 4.138329 35 H 6.405437 4.860635 5.737955 4.898934 6.527630 36 H 6.158872 5.777562 4.330565 6.398327 6.582423 37 H 7.007861 4.626075 5.936665 5.362740 7.594300 38 H 3.697733 5.684358 5.121584 5.621470 3.161265 39 H 4.699159 7.294522 3.367809 7.439052 4.285025 40 H 5.021398 8.493833 2.159851 9.967285 6.293865 41 H 5.777361 9.439230 2.140006 9.853113 5.529358 42 H 1.080589 6.935174 5.160605 8.175273 3.149344 43 H 7.616472 1.079278 9.812369 2.940953 8.493891 44 H 3.134861 8.510270 6.188797 8.512278 1.080665 45 H 9.031863 2.728238 11.339628 2.159879 9.482219 46 H 7.297651 4.030393 8.850707 2.142379 6.971140 47 H 10.747625 5.066261 13.191201 3.402144 10.818979 48 H 9.357772 5.889134 11.141964 3.402306 8.718912 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140784 8.073323 7.518211 8.387593 33 H 5.729832 4.912584 6.821061 6.148335 7.004248 34 H 7.064831 6.465837 8.276910 7.770527 8.591705 35 H 6.222865 4.700779 7.165007 5.885087 7.023197 36 H 7.680227 6.374585 8.740141 7.612994 8.713976 37 H 6.504156 5.571690 7.605263 6.821220 7.746632 38 H 6.953983 5.251473 7.800870 6.323427 7.529333 39 H 8.825434 7.036144 9.710171 8.110573 9.395172 40 H 11.131882 10.222908 12.367272 11.552751 12.563519 41 H 11.230166 9.506854 12.165145 10.587593 11.875880 42 H 9.166778 8.467193 10.273022 9.652156 10.496955 43 H 2.914288 4.308196 4.247705 5.307128 5.285073 44 H 9.651545 8.130390 10.352769 8.945511 10.031687 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.322997 3.266361 0.000000 34 H 9.955385 2.609241 1.777474 0.000000 35 H 8.269982 3.056907 4.252492 4.737690 0.000000 36 H 9.998131 2.499119 4.718426 4.534229 1.773728 37 H 9.061829 2.475841 4.855536 4.874939 1.772307 38 H 8.696748 4.038325 2.602123 3.469907 3.476139 39 H 10.547029 4.309729 4.531629 4.586277 3.548053 40 H 13.925678 4.478112 6.132917 4.635863 6.449554 41 H 13.025604 5.787433 6.596934 6.114248 5.568015 42 H 11.768143 4.909015 3.577174 2.545420 6.839466 43 H 6.624426 5.149969 4.681328 5.387647 5.914985 44 H 11.007170 6.968970 4.770272 5.190432 7.125858 45 H 4.580119 6.836557 5.939389 7.089115 6.680793 46 H 4.595369 5.573775 4.417104 5.955111 3.853234 47 H 2.673005 8.950170 7.712401 9.118741 8.180599 48 H 2.673250 8.046661 6.631784 8.289456 6.106327 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979968 4.813310 0.000000 39 H 3.160110 4.704814 2.417811 0.000000 40 H 4.958598 6.145964 6.051970 4.946065 0.000000 41 H 4.520986 6.285811 4.772438 2.497970 4.292602 42 H 6.427930 7.183846 4.527287 5.369721 4.667931 43 H 6.811893 5.585106 6.679999 8.355060 9.333323 44 H 7.265424 8.341872 3.684970 4.668814 7.108462 45 H 7.984103 6.705835 7.484094 9.328882 11.167661 46 H 5.551008 4.970118 4.332490 6.017779 9.468308 47 H 9.722226 8.513535 8.833318 10.767391 13.269051 48 H 7.862517 7.240389 6.401266 8.083097 11.894684 41 42 43 44 45 41 H 0.000000 42 H 6.243833 0.000000 43 H 10.483847 7.600763 0.000000 44 H 5.794014 4.164927 9.321561 0.000000 45 H 11.664745 9.218078 2.254607 10.136917 0.000000 46 H 8.489367 7.909336 4.778117 7.366490 4.288357 47 H 13.215247 11.089527 4.697719 11.287676 2.452660 48 H 10.532394 10.049488 6.327487 8.897869 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747185 0.0627369 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4859977910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2237. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2237. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3159 599. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000807 -0.000003777 -0.000002201 2 9 0.000000352 -0.000002024 -0.000000310 3 9 -0.000000242 0.000001178 0.000000316 4 8 -0.000000352 0.000001271 0.000000490 5 7 -0.000000001 -0.000000735 0.000002837 6 7 0.000000200 -0.000000777 -0.000001399 7 7 -0.000000183 0.000000314 0.000003195 8 7 0.000000027 -0.000001062 0.000004790 9 7 -0.000000402 0.000002060 -0.000000570 10 6 -0.000000036 0.000000092 0.000000201 11 6 0.000000147 -0.000000365 -0.000001396 12 6 0.000000170 -0.000001016 0.000001185 13 6 -0.000000054 0.000000408 0.000000090 14 6 -0.000000054 0.000000960 -0.000002428 15 6 0.000000001 0.000000070 -0.000001224 16 6 0.000000094 -0.000000689 -0.000000061 17 6 -0.000000345 0.000001738 0.000000532 18 6 0.000000331 -0.000001502 -0.000001576 19 6 0.000000068 -0.000000437 -0.000000029 20 6 -0.000000415 0.000002002 0.000000573 21 6 0.000000122 -0.000001670 0.000003574 22 6 0.000000373 -0.000001565 -0.000001568 23 6 -0.000000126 0.000000941 0.000000278 24 6 0.000000167 -0.000000481 -0.000001316 25 6 -0.000000193 0.000000360 0.000004682 26 6 0.000000313 -0.000001083 -0.000001598 27 6 -0.000000175 0.000001003 -0.000000853 28 6 0.000000095 -0.000000573 -0.000001370 29 6 -0.000000288 0.000001677 -0.000000555 30 6 -0.000000135 0.000000887 -0.000000977 31 6 -0.000000213 0.000001578 -0.000000695 32 1 0.000000357 -0.000001230 -0.000001786 33 1 0.000000149 -0.000001212 0.000001263 34 1 0.000000339 -0.000002152 0.000000910 35 1 -0.000000254 0.000001795 -0.000002134 36 1 -0.000000166 0.000001389 -0.000002416 37 1 0.000000002 0.000000611 -0.000003556 38 1 -0.000000274 0.000001410 0.000001627 39 1 -0.000000479 0.000002547 0.000000718 40 1 0.000000260 -0.000001303 -0.000000235 41 1 -0.000000613 0.000003069 0.000000791 42 1 0.000000357 -0.000002572 0.000003225 43 1 0.000000678 -0.000003219 -0.000001984 44 1 -0.000000409 0.000001087 0.000005407 45 1 0.000000496 -0.000002229 -0.000001977 46 1 -0.000000272 0.000001591 -0.000000578 47 1 0.000000280 -0.000001109 -0.000001637 48 1 -0.000000505 0.000002743 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005407 RMS 0.000001488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000569 RMS 0.000000089 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 26 DE= -3.46D-11 DEPred=-3.33D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00101 0.00271 0.00311 0.00398 0.00517 Eigenvalues --- 0.00696 0.01010 0.01256 0.01487 0.01536 Eigenvalues --- 0.01795 0.01822 0.01983 0.02103 0.02119 Eigenvalues --- 0.02172 0.02179 0.02195 0.02210 0.02217 Eigenvalues --- 0.02219 0.02225 0.02236 0.02248 0.02267 Eigenvalues --- 0.02274 0.02303 0.02311 0.02312 0.02366 Eigenvalues --- 0.02497 0.02532 0.02717 0.02968 0.03917 Eigenvalues --- 0.04834 0.04926 0.05404 0.05585 0.05663 Eigenvalues --- 0.05742 0.05860 0.06314 0.06695 0.07317 Eigenvalues --- 0.07543 0.08106 0.08529 0.09375 0.12473 Eigenvalues --- 0.14496 0.15234 0.15607 0.15965 0.15986 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16013 0.16082 0.16119 0.16648 0.16999 Eigenvalues --- 0.17827 0.19153 0.20245 0.21992 0.22039 Eigenvalues --- 0.22732 0.22869 0.23078 0.23722 0.23961 Eigenvalues --- 0.24156 0.24553 0.24787 0.24854 0.25000 Eigenvalues --- 0.25114 0.25829 0.25920 0.26679 0.27240 Eigenvalues --- 0.27757 0.28504 0.29310 0.29877 0.31294 Eigenvalues --- 0.31890 0.32705 0.33462 0.34564 0.34630 Eigenvalues --- 0.34699 0.34779 0.34869 0.34970 0.35146 Eigenvalues --- 0.35474 0.35518 0.35550 0.35562 0.35624 Eigenvalues --- 0.35712 0.35757 0.35779 0.35986 0.36200 Eigenvalues --- 0.36269 0.40350 0.42169 0.42606 0.42888 Eigenvalues --- 0.43241 0.43321 0.44794 0.45524 0.46157 Eigenvalues --- 0.46921 0.47122 0.47393 0.47764 0.48109 Eigenvalues --- 0.48271 0.49225 0.50176 0.50387 0.52230 Eigenvalues --- 0.52843 0.53636 0.55215 0.56181 0.61433 Eigenvalues --- 0.64451 0.66537 1.29672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.32828963D-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: 0.91291 0.08709 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 -0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 0.00000 -0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.877397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747308 -1.743844 2.565066 2 9 0 -3.543915 -1.092372 1.743314 3 9 0 -7.012259 -1.094051 -1.394653 4 8 0 -0.864933 0.257831 -1.278704 5 7 0 -2.114339 2.041055 0.697266 6 7 0 1.541055 -1.028291 0.241963 7 7 0 -1.823945 2.732778 -0.429224 8 7 0 -3.466230 3.759423 0.714464 9 7 0 8.629806 0.991803 -1.645807 10 6 0 -1.554003 -0.222501 -0.148054 11 6 0 -0.891255 -1.574424 0.258634 12 6 0 -1.417103 0.803488 1.000071 13 6 0 -3.033839 -0.459024 -0.479762 14 6 0 -0.807068 -2.534094 -0.932197 15 6 0 0.474438 -1.399998 0.874073 16 6 0 -3.958613 -0.880199 0.471248 17 6 0 -3.520146 -0.263900 -1.771322 18 6 0 2.646802 -0.984818 1.067097 19 6 0 -5.295197 -1.101237 0.199451 20 6 0 -4.854828 -0.472615 -2.096981 21 6 0 -3.095988 2.667830 1.360330 22 6 0 2.403130 -1.339572 2.362631 23 6 0 -5.719285 -0.887644 -1.100512 24 6 0 3.942757 -0.568980 0.499847 25 6 0 -2.662310 3.750472 -0.374532 26 6 0 5.123746 -0.629153 1.248030 27 6 0 4.000758 -0.101195 -0.816929 28 6 0 6.329860 -0.228366 0.701853 29 6 0 5.202467 0.301234 -1.373876 30 6 0 6.374304 0.240238 -0.615013 31 6 0 7.622245 0.655959 -1.185735 32 1 0 -1.536910 -2.014335 1.022455 33 1 0 -0.359599 1.030094 1.142999 34 1 0 -1.830292 0.414711 1.928987 35 1 0 -0.148694 -2.126440 -1.698752 36 1 0 -1.794594 -2.698527 -1.367329 37 1 0 -0.410368 -3.498503 -0.607863 38 1 0 -1.055017 1.212112 -1.357858 39 1 0 -2.820806 0.053021 -2.534426 40 1 0 -5.976132 -1.427347 0.974989 41 1 0 -5.224459 -0.319199 -3.103421 42 1 0 -3.498467 2.302299 2.294176 43 1 0 3.089275 -1.380412 3.194723 44 1 0 -2.688809 4.508206 -1.144580 45 1 0 5.108289 -0.998667 2.266761 46 1 0 3.087365 -0.056722 -1.396382 47 1 0 7.239447 -0.279356 1.288857 48 1 0 5.237950 0.664056 -2.394592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417498 0.000000 3 F 8.735702 4.677205 0.000000 4 O 4.623914 4.258237 6.295288 0.000000 5 N 5.099330 3.599482 6.180181 2.940300 0.000000 6 N 2.557119 5.302366 8.708733 3.123351 4.794799 7 N 5.968019 4.723346 6.518840 2.786877 1.353436 8 N 7.173881 4.960291 6.370157 4.795895 2.186479 9 N 9.346069 12.807398 15.782525 9.530140 11.046610 10 C 3.869307 2.879878 5.666231 1.408511 2.480369 11 C 2.834293 3.077866 6.358523 2.391915 3.841878 12 C 3.690905 2.944491 6.375040 2.407374 1.452379 13 C 5.021834 2.367145 4.131357 2.419988 2.912262 14 C 3.907868 4.089897 6.386861 2.813940 5.029523 15 C 1.747039 4.122788 7.828880 3.029317 4.309742 16 C 5.222609 1.354675 3.584979 3.732063 3.462102 17 C 6.261442 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228468 9.968430 4.402186 5.653419 19 C 6.520808 2.334648 2.342973 4.864077 4.498853 20 C 7.398285 4.104930 2.352437 4.137920 4.651519 21 C 5.973707 3.806105 6.089242 4.213098 1.340199 22 C 1.716439 5.984314 10.140365 5.146965 5.882994 23 C 7.482403 3.586292 1.341978 4.990851 4.980453 24 C 3.982000 7.607260 11.130014 5.192373 6.598460 25 C 7.103114 5.358697 6.590304 4.030711 2.090724 26 C 4.704289 8.694150 12.429100 6.560138 7.734549 27 C 4.972034 8.028660 11.072763 4.900723 6.654055 28 C 6.077263 9.966072 13.533547 7.478238 8.743844 29 C 6.288565 9.389261 12.294177 6.068302 7.800786 30 C 6.761107 10.281470 13.475468 7.269618 8.776222 31 C 8.190990 11.675578 14.740247 8.497020 10.013254 32 H 2.769560 2.323300 6.055476 3.302972 4.109181 33 H 3.307907 3.873643 7.430313 2.591601 2.073604 34 H 3.421692 2.289602 6.338433 3.353478 2.059810 35 H 4.373711 4.944153 6.947433 2.524715 5.193523 36 H 4.778746 3.913561 5.458857 3.100351 5.179617 37 H 3.806116 4.597458 7.070035 3.842747 5.940841 38 H 5.232149 4.595926 6.388151 0.976243 2.456185 39 H 6.478038 4.487078 4.492564 2.333286 3.859430 40 H 6.916152 2.572588 2.607652 5.834664 5.198114 41 H 8.356037 5.187761 2.591624 4.761094 5.448748 42 H 5.871222 3.439376 6.122858 4.886801 2.129362 43 H 2.452215 6.796232 11.098890 6.191216 6.709794 44 H 8.040926 6.359058 7.080964 4.627116 3.131971 45 H 4.434234 8.668530 12.661861 7.058929 7.991845 46 H 4.900542 7.409733 10.152757 3.966542 5.986799 47 H 6.776526 10.823513 14.525016 8.518329 9.655445 48 H 7.110700 9.865519 12.416056 6.217347 8.093941 6 7 8 9 10 6 N 0.000000 7 N 5.091106 0.000000 8 N 6.943945 2.249249 0.000000 9 N 7.608866 10.667333 12.631101 0.000000 10 C 3.221924 2.980872 4.500696 10.364737 0.000000 11 C 2.492924 4.460387 5.940388 10.043059 1.559592 12 C 3.561017 2.435276 3.608053 10.391176 1.545828 13 C 4.666328 3.413795 4.405500 11.811232 1.534891 14 C 3.026513 5.387668 7.027873 10.099297 2.552696 15 C 1.294373 4.905200 6.494148 8.864567 2.558479 16 C 5.506437 4.291999 4.672010 12.901729 2.568706 17 C 5.500306 3.695728 4.729605 12.215314 2.549987 18 C 1.380366 6.003922 7.746053 6.860265 4.438973 19 C 6.836774 5.210038 5.218848 14.201814 3.858688 20 C 6.832771 4.716165 5.267121 13.571420 3.841395 21 C 6.034420 2.196546 1.321286 12.220482 3.606515 22 C 2.310259 6.499743 7.947678 7.763658 4.817705 23 C 7.384752 5.360201 5.474086 14.481923 4.324253 24 C 2.458788 6.709667 8.583369 5.385937 5.545646 25 C 6.394132 1.319677 1.353617 11.693515 4.130877 26 C 3.742613 7.898493 9.660848 4.826412 6.834234 27 C 2.833884 6.489136 8.544323 4.828019 5.596202 28 C 4.876888 8.748272 10.576673 3.505720 7.929545 29 C 4.217168 7.495015 9.563814 3.506778 6.886714 30 C 5.069898 8.570797 10.535097 2.591270 7.955515 31 C 6.469612 9.701340 11.670327 1.157428 9.276421 32 H 3.324954 4.972409 6.095360 10.932457 2.140340 33 H 2.943009 2.741410 4.157407 9.412137 2.159261 34 H 4.036619 3.306756 3.916435 11.069140 2.190086 35 H 2.797778 5.294353 7.174471 9.316024 2.829230 36 H 4.062766 5.511804 6.988086 11.061836 2.770419 37 H 3.260706 6.392103 7.985257 10.147164 3.500217 38 H 3.783970 1.940628 4.073973 9.691608 1.941836 39 H 5.282368 3.550592 4.970842 11.523345 2.715782 40 H 7.563377 6.043104 5.768021 15.035102 4.718909 41 H 7.580672 5.294279 5.856856 13.992285 4.713363 42 H 6.379749 3.225871 2.149358 12.819356 4.014977 43 H 3.352576 7.361458 8.691619 7.730177 5.837375 44 H 7.104016 2.100444 2.149676 11.862856 4.965927 45 H 4.101931 8.321531 9.928314 5.627721 7.128807 46 H 2.453405 5.730417 7.871991 5.646262 4.809169 47 H 5.841965 9.704115 11.456579 3.487291 8.910259 48 H 4.845874 7.616604 9.747322 3.488952 7.208574 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525869 2.529363 0.000000 14 C 1.531709 3.904518 3.077195 0.000000 15 C 1.508080 2.906743 3.876379 2.488181 0.000000 16 C 3.152117 3.094144 1.391766 3.825868 4.481562 17 C 3.570611 3.639056 1.393805 3.635754 4.923975 18 C 3.676832 4.440479 5.910915 4.280964 2.220089 19 C 4.429686 4.394153 2.446938 4.845308 5.816620 20 C 4.740550 4.799804 2.435483 4.689432 6.171570 21 C 4.906251 2.534603 3.628638 6.128201 5.434299 22 C 3.915983 4.587314 6.197999 4.752699 2.437069 23 C 5.062491 5.077513 2.789384 5.183532 6.521019 24 C 4.943356 5.555357 7.045894 5.336034 3.586066 25 C 5.647305 3.482067 4.227169 6.576373 6.158372 26 C 6.168685 6.700497 8.340289 6.599754 4.727591 27 C 5.221018 5.785600 7.051758 5.389571 4.120839 28 C 7.358860 7.821068 9.440778 7.676083 5.973973 29 C 6.581537 7.050290 8.319506 6.659480 5.504700 30 C 7.539536 7.976952 9.435063 7.705169 6.302076 31 C 8.918547 9.301039 10.737491 9.016320 7.717571 32 H 1.092618 2.820457 2.629914 2.150229 2.108304 33 H 2.801477 1.090914 3.464446 4.148506 2.583270 34 H 2.761980 1.088466 2.830903 4.234244 3.117338 35 H 2.165059 4.180548 3.548278 1.089608 2.745076 36 H 2.173335 4.243960 2.709037 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717120 38 H 3.225624 2.420312 2.734865 3.778456 3.760834 39 H 3.764695 3.876371 2.128195 3.649033 4.958605 40 H 5.137195 5.075628 3.422139 5.619739 6.451417 41 H 5.626337 5.709206 3.420811 5.397529 7.033208 42 H 5.096074 2.872841 3.941512 6.406545 5.613169 43 H 4.950038 5.467482 7.200231 5.791713 3.496165 44 H 6.496045 4.465613 5.023385 7.292465 6.999140 45 H 6.352841 6.887162 8.609811 6.897994 4.855226 46 H 4.568579 5.174281 6.202515 4.638906 3.713051 47 H 8.297402 8.728792 10.425963 8.646579 6.869733 48 H 7.043973 7.472142 8.564484 6.993497 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633060 6.826975 0.000000 19 C 1.381734 2.781346 7.990101 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758071 4.310707 6.812302 4.515532 4.990883 22 C 6.652828 7.302864 1.365149 8.000024 8.562575 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907548 7.806805 1.474515 9.258149 9.173347 25 C 4.882505 4.336137 7.258645 5.549831 5.060477 26 C 9.118972 9.163338 2.508882 10.482212 10.525471 27 C 8.100483 7.582964 2.482649 9.404674 8.955327 28 C 10.311680 10.155810 3.777638 11.668602 11.532145 29 C 9.419429 8.749932 3.760812 10.707158 10.112907 30 C 10.450096 9.974535 4.269020 11.774555 11.348911 31 C 11.799222 11.195621 5.702845 13.109797 12.561106 32 H 2.730337 3.847394 4.308751 3.954214 4.807947 33 H 4.129572 4.489626 3.619955 5.458295 5.741313 34 H 2.886441 4.124125 4.769267 4.158721 5.113079 35 H 4.558234 3.852403 4.094877 5.580386 5.004140 36 H 3.371893 3.011337 5.346889 4.154559 3.853843 37 H 4.539828 4.635409 4.297719 5.500927 5.579130 38 H 4.019236 2.902830 4.940686 5.075029 4.221749 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634772 1.082349 3.406734 41 H 3.833451 2.163846 8.932693 3.394930 1.083091 42 H 3.696362 4.807714 7.076382 4.381799 5.368623 43 H 7.572334 8.342221 2.208862 8.907803 9.588273 44 H 5.766993 4.884355 7.970795 6.329734 5.514280 45 H 9.243733 9.554888 2.738303 10.607394 10.889566 46 H 7.335664 6.621383 2.669118 8.596804 7.983873 47 H 11.243933 11.186321 4.651800 12.608711 12.560762 48 H 9.755743 8.829146 4.627756 10.990564 10.160943 21 22 23 24 25 21 C 0.000000 22 C 6.877803 0.000000 23 C 5.057551 8.841449 0.000000 24 C 7.794953 2.536577 9.798864 0.000000 25 C 2.090439 7.685004 5.602165 7.940347 0.000000 26 C 8.857016 3.024696 11.097468 1.399334 9.079455 27 C 7.922863 3.767705 9.755929 1.398602 7.708925 28 C 9.882720 4.405925 12.201027 2.419729 9.891859 29 C 9.052127 4.948739 10.989669 2.419707 8.645846 30 C 9.974046 5.208876 12.155769 2.794668 9.697420 31 C 11.198687 6.619079 13.430800 4.228510 10.770614 32 H 4.946469 4.216075 4.823762 5.691126 6.037474 33 H 3.196441 3.838683 6.118602 4.634754 3.873736 34 H 2.646111 4.602979 5.098848 6.028116 4.138328 35 H 6.405431 4.860637 5.737943 4.898927 6.527627 36 H 6.158859 5.777564 4.330553 6.398321 6.582413 37 H 7.007853 4.626077 5.936657 5.362725 7.594296 38 H 3.697732 5.684357 5.121581 5.621486 3.161264 39 H 4.699156 7.294517 3.367809 7.439051 4.285021 40 H 5.021374 8.493838 2.159850 9.967292 6.293841 41 H 5.777352 9.439226 2.140006 9.853110 5.529345 42 H 1.080589 6.935183 5.160588 8.175309 3.149344 43 H 7.616478 1.079278 9.812369 2.940954 8.493897 44 H 3.134861 8.510280 6.188774 8.512321 1.080665 45 H 9.031886 2.728240 11.339629 2.159879 9.482244 46 H 7.297705 4.030392 8.850709 2.142379 6.971203 47 H 10.747662 5.066262 13.191203 3.402144 10.819019 48 H 9.357835 5.889134 11.141966 3.402306 8.718986 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140782 8.073323 7.518209 8.387592 33 H 5.729853 4.912621 6.821085 6.148372 7.004279 34 H 7.064843 6.465862 8.276926 7.770553 8.591727 35 H 6.222863 4.700764 7.165002 5.885071 7.023187 36 H 7.680224 6.374573 8.740136 7.612980 8.713966 37 H 6.504147 5.571664 7.605250 6.821194 7.746612 38 H 6.953994 5.251500 7.800885 6.323454 7.529354 39 H 8.825432 7.036144 9.710169 8.110573 9.395171 40 H 11.131889 10.222915 12.367280 11.552759 12.563527 41 H 11.230162 9.506850 12.165141 10.587589 11.875876 42 H 9.166810 8.467239 10.273061 9.652208 10.497003 43 H 2.914289 4.308197 4.247706 5.307129 5.285075 44 H 9.651583 8.130451 10.352817 8.945581 10.031749 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323029 3.266365 0.000000 34 H 9.955408 2.609241 1.777474 0.000000 35 H 8.269971 3.056907 4.252497 4.737691 0.000000 36 H 9.998120 2.499118 4.718429 4.534229 1.773728 37 H 9.061807 2.475841 4.855542 4.874940 1.772307 38 H 8.696770 4.038326 2.602119 3.469907 3.476142 39 H 10.547029 4.309728 4.531629 4.586283 3.548040 40 H 13.925686 4.478113 6.132918 4.635868 6.449547 41 H 13.025600 5.787431 6.596933 6.114256 5.567998 42 H 11.768197 4.909003 3.577179 2.545419 6.839458 43 H 6.624428 5.149970 4.681329 5.387643 5.914990 44 H 11.007240 6.968964 4.770272 5.190431 7.125855 45 H 4.580119 6.836559 5.939403 7.089121 6.680796 46 H 4.595369 5.573773 4.417147 5.955139 3.853211 47 H 2.673004 8.950171 7.712421 9.118754 8.180596 48 H 2.673250 8.046658 6.631824 8.289485 6.106307 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979971 4.813311 0.000000 39 H 3.160102 4.704804 2.417812 0.000000 40 H 4.958590 6.145961 6.051966 4.946065 0.000000 41 H 4.520973 6.285798 4.772436 2.497969 4.292602 42 H 6.427913 7.183836 4.527285 5.369718 4.667905 43 H 6.811895 5.585111 6.679996 8.355054 9.333328 44 H 7.265414 8.341867 3.684969 4.668807 7.108436 45 H 7.984104 6.705834 7.484100 9.328879 11.167668 46 H 5.550991 4.970086 4.332523 6.017780 9.468315 47 H 9.722222 8.513526 8.833330 10.767389 13.269059 48 H 7.862500 7.240358 6.401298 8.083098 11.894691 41 42 43 44 45 41 H 0.000000 42 H 6.243825 0.000000 43 H 10.483843 7.600769 0.000000 44 H 5.793998 4.164927 9.321568 0.000000 45 H 11.664742 9.218100 2.254609 10.136943 0.000000 46 H 8.489364 7.909386 4.778118 7.366556 4.288357 47 H 13.215243 11.089563 4.697721 11.287720 2.452660 48 H 10.532389 10.049546 6.327488 8.897950 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747190 0.0627367 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4854327992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000001 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1350 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2258 2097. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000110 -0.000001368 -0.000001675 2 9 0.000000281 -0.000001981 -0.000000475 3 9 -0.000000301 0.000001182 0.000000302 4 8 -0.000000176 0.000000996 0.000000388 5 7 0.000000033 -0.000001396 0.000002975 6 7 -0.000000057 0.000000563 -0.000001088 7 7 -0.000000249 0.000000600 0.000003330 8 7 0.000000292 -0.000000820 0.000004539 9 7 -0.000000386 0.000002093 -0.000000602 10 6 0.000000106 0.000000073 0.000000334 11 6 0.000000120 -0.000000376 -0.000001281 12 6 0.000000236 -0.000001267 0.000001167 13 6 -0.000000227 0.000000330 -0.000000003 14 6 -0.000000075 0.000000838 -0.000002666 15 6 0.000000675 -0.000002237 -0.000001738 16 6 0.000000165 -0.000000742 0.000000277 17 6 -0.000000414 0.000001751 0.000000450 18 6 -0.000000123 -0.000000613 -0.000001500 19 6 0.000000109 -0.000000441 0.000000031 20 6 -0.000000421 0.000002035 0.000000563 21 6 0.000000276 -0.000001489 0.000003467 22 6 0.000000834 -0.000003555 -0.000001936 23 6 -0.000000082 0.000000975 0.000000201 24 6 0.000000171 -0.000000273 -0.000001227 25 6 -0.000000659 0.000000546 0.000004741 26 6 0.000000484 -0.000001169 -0.000001567 27 6 -0.000000156 0.000001135 -0.000001125 28 6 0.000000029 -0.000000583 -0.000001273 29 6 -0.000000254 0.000001589 -0.000000509 30 6 -0.000000081 0.000000971 -0.000001117 31 6 -0.000000390 0.000001502 -0.000000565 32 1 0.000000367 -0.000001106 -0.000001756 33 1 0.000000206 -0.000001237 0.000001338 34 1 0.000000334 -0.000002218 0.000000866 35 1 -0.000000258 0.000001791 -0.000002137 36 1 -0.000000140 0.000001377 -0.000002410 37 1 -0.000000016 0.000000639 -0.000003534 38 1 -0.000000294 0.000001474 0.000001631 39 1 -0.000000434 0.000002560 0.000000756 40 1 0.000000257 -0.000001314 -0.000000207 41 1 -0.000000640 0.000003078 0.000000771 42 1 0.000000351 -0.000002562 0.000003258 43 1 0.000000776 -0.000003405 -0.000002032 44 1 -0.000000375 0.000001070 0.000005453 45 1 0.000000478 -0.000002267 -0.000001987 46 1 -0.000000224 0.000001601 -0.000000541 47 1 0.000000282 -0.000001121 -0.000001613 48 1 -0.000000541 0.000002769 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005453 RMS 0.000001499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000776 RMS 0.000000144 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 27 DE= 5.46D-12 DEPred=-3.88D-11 R=-1.41D-01 Trust test=-1.41D-01 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00113 0.00275 0.00308 0.00399 0.00524 Eigenvalues --- 0.00714 0.01010 0.01234 0.01523 0.01550 Eigenvalues --- 0.01752 0.01821 0.01987 0.02106 0.02120 Eigenvalues --- 0.02172 0.02181 0.02193 0.02210 0.02217 Eigenvalues --- 0.02223 0.02228 0.02237 0.02249 0.02267 Eigenvalues --- 0.02275 0.02303 0.02311 0.02323 0.02490 Eigenvalues --- 0.02529 0.02556 0.02808 0.02951 0.03929 Eigenvalues --- 0.04790 0.04924 0.05401 0.05583 0.05669 Eigenvalues --- 0.05741 0.05853 0.06312 0.06679 0.07313 Eigenvalues --- 0.07538 0.08123 0.08482 0.09364 0.12458 Eigenvalues --- 0.14516 0.15170 0.15546 0.15968 0.15987 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16016 0.16085 0.16116 0.16662 0.17002 Eigenvalues --- 0.17932 0.18938 0.20127 0.21893 0.22014 Eigenvalues --- 0.22706 0.22775 0.23202 0.23830 0.23989 Eigenvalues --- 0.24137 0.24577 0.24783 0.24858 0.24997 Eigenvalues --- 0.25089 0.25833 0.25961 0.26643 0.27184 Eigenvalues --- 0.27855 0.28489 0.29373 0.29937 0.31210 Eigenvalues --- 0.31926 0.32606 0.33584 0.34567 0.34657 Eigenvalues --- 0.34750 0.34780 0.34877 0.34969 0.35148 Eigenvalues --- 0.35448 0.35519 0.35541 0.35572 0.35624 Eigenvalues --- 0.35711 0.35760 0.35790 0.36001 0.36179 Eigenvalues --- 0.36267 0.40454 0.42152 0.42433 0.42844 Eigenvalues --- 0.43165 0.43285 0.44811 0.45590 0.46193 Eigenvalues --- 0.46912 0.47127 0.47453 0.47806 0.48128 Eigenvalues --- 0.48282 0.49241 0.50230 0.50739 0.52098 Eigenvalues --- 0.52879 0.53557 0.55181 0.56211 0.61512 Eigenvalues --- 0.64378 0.66526 1.29654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.69877325D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13462950D-03 Quartic linear search produced a step of -0.48837. Iteration 1 RMS(Cart)= 0.00002464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 0.00000 2.74460 R9 2.53261 0.00000 -0.00000 0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 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0.00000 0.00000 0.00000 -3.13575 D102 0.01326 0.00000 0.00000 0.00000 0.00000 0.01327 D103 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D104 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12903 D105 3.13683 -0.00000 -0.00000 -0.00000 -0.00000 3.13683 D106 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00407 -0.00000 -0.00000 -0.00000 -0.00000 -0.00407 D108 3.13929 0.00000 -0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 -0.00000 -0.00000 -0.00000 3.13150 D112 -0.00647 -0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D113 0.00066 0.00000 -0.00000 0.00000 0.00000 0.00067 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.958544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747306 -1.743845 2.565069 2 9 0 -3.543917 -1.092355 1.743321 3 9 0 -7.012264 -1.094042 -1.394642 4 8 0 -0.864933 0.257812 -1.278712 5 7 0 -2.114327 2.041055 0.697253 6 7 0 1.541051 -1.028293 0.241966 7 7 0 -1.823932 2.732772 -0.429241 8 7 0 -3.466211 3.759428 0.714445 9 7 0 8.629794 0.991840 -1.645795 10 6 0 -1.554002 -0.222509 -0.148057 11 6 0 -0.891257 -1.574433 0.258638 12 6 0 -1.417095 0.803485 1.000062 13 6 0 -3.033840 -0.459028 -0.479761 14 6 0 -0.807073 -2.534108 -0.932190 15 6 0 0.474436 -1.400005 0.874076 16 6 0 -3.958615 -0.880190 0.471254 17 6 0 -3.520147 -0.263913 -1.771322 18 6 0 2.646799 -0.984824 1.067098 19 6 0 -5.295200 -1.101223 0.199460 20 6 0 -4.854831 -0.472624 -2.096977 21 6 0 -3.095972 2.667836 1.360315 22 6 0 2.403130 -1.339586 2.362630 23 6 0 -5.719289 -0.887639 -1.100504 24 6 0 3.942752 -0.568980 0.499849 25 6 0 -2.662293 3.750469 -0.374552 26 6 0 5.123748 -0.629188 1.248019 27 6 0 4.000746 -0.101153 -0.816914 28 6 0 6.329860 -0.228391 0.701846 29 6 0 5.202453 0.301286 -1.373858 30 6 0 6.374296 0.240256 -0.615006 31 6 0 7.622235 0.655987 -1.185724 32 1 0 -1.536913 -2.014338 1.022461 33 1 0 -0.359589 1.030088 1.142984 34 1 0 -1.830282 0.414715 1.928982 35 1 0 -0.148698 -2.126458 -1.698746 36 1 0 -1.794599 -2.698540 -1.367321 37 1 0 -0.410376 -3.498517 -0.607851 38 1 0 -1.055012 1.212094 -1.357871 39 1 0 -2.820806 0.052998 -2.534429 40 1 0 -5.976136 -1.427323 0.975002 41 1 0 -5.224462 -0.319215 -3.103418 42 1 0 -3.498451 2.302312 2.294165 43 1 0 3.089277 -1.380428 3.194721 44 1 0 -2.688790 4.508199 -1.144603 45 1 0 5.108296 -0.998737 2.266737 46 1 0 3.087349 -0.056654 -1.396357 47 1 0 7.239452 -0.279409 1.288840 48 1 0 5.237930 0.664141 -2.394562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417500 0.000000 3 F 8.735702 4.677205 0.000000 4 O 4.623915 4.258238 6.295287 0.000000 5 N 5.099328 3.599478 6.180182 2.940302 0.000000 6 N 2.557119 5.302365 8.708732 3.123345 4.794786 7 N 5.968019 4.723343 6.518841 2.786881 1.353436 8 N 7.173879 4.960284 6.370158 4.795898 2.186479 9 N 9.346067 12.807390 15.782522 9.530131 11.046577 10 C 3.869306 2.879879 5.666231 1.408512 2.480370 11 C 2.834293 3.077871 6.358525 2.391915 3.841879 12 C 3.690904 2.944489 6.375040 2.407374 1.452379 13 C 5.021833 2.367145 4.131357 2.419988 2.912264 14 C 3.907867 4.089906 6.386866 2.813937 5.029524 15 C 1.747038 4.122790 7.828881 3.029316 4.309739 16 C 5.222609 1.354674 3.584979 3.732063 3.462101 17 C 6.261441 3.611038 3.609139 2.750459 3.658288 18 C 2.535371 6.228467 9.968430 4.402184 5.653410 19 C 6.520809 2.334647 2.342973 4.864077 4.498851 20 C 7.398284 4.104930 2.352436 4.137920 4.651523 21 C 5.973704 3.806098 6.089242 4.213100 1.340199 22 C 1.716439 5.984316 10.140367 5.146968 5.882995 23 C 7.482403 3.586292 1.341978 4.990850 4.980454 24 C 3.982000 7.607257 11.130012 5.192369 6.598444 25 C 7.103114 5.358693 6.590305 4.030715 2.090724 26 C 4.704288 8.694151 12.429101 6.560140 7.734550 27 C 4.972034 8.028651 11.072759 4.900708 6.654012 28 C 6.077263 9.966072 13.533547 7.478238 8.743838 29 C 6.288564 9.389251 12.294173 6.068288 7.800741 30 C 6.761106 10.281464 13.475466 7.269611 8.776196 31 C 8.190989 11.675571 14.740245 8.497011 10.013224 32 H 2.769560 2.323308 6.055477 3.302971 4.109182 33 H 3.307907 3.873643 7.430314 2.591600 2.073604 34 H 3.421687 2.289602 6.338436 3.353478 2.059811 35 H 4.373710 4.944160 6.947439 2.524711 5.193522 36 H 4.778746 3.913571 5.458864 3.100347 5.179619 37 H 3.806116 4.597468 7.070041 3.842744 5.940841 38 H 5.232149 4.595925 6.388151 0.976243 2.456187 39 H 6.478036 4.487078 4.492565 2.333284 3.859436 40 H 6.916153 2.572588 2.607652 5.834664 5.198111 41 H 8.356036 5.187761 2.591623 4.761094 5.448753 42 H 5.871220 3.439368 6.122859 4.886803 2.129362 43 H 2.452216 6.796235 11.098892 6.191220 6.709797 44 H 8.040926 6.359053 7.080965 4.627120 3.131971 45 H 4.434233 8.668536 12.661862 7.058936 7.991864 46 H 4.900542 7.409719 10.152751 3.966517 5.986736 47 H 6.776526 10.823515 14.525017 8.518332 9.655450 48 H 7.110699 9.865505 12.416051 6.217327 8.093880 6 7 8 9 10 6 N 0.000000 7 N 5.091095 0.000000 8 N 6.943932 2.249249 0.000000 9 N 7.608867 10.667298 12.631058 0.000000 10 C 3.221919 2.980874 4.500697 10.364727 0.000000 11 C 2.492924 4.460389 5.940388 10.043060 1.559592 12 C 3.561004 2.435276 3.608053 10.391151 1.545828 13 C 4.666325 3.413798 4.405502 11.811225 1.534891 14 C 3.026517 5.387670 7.027874 10.099307 2.552696 15 C 1.294373 4.905199 6.494146 8.864567 2.558478 16 C 5.506436 4.291998 4.672008 12.901722 2.568706 17 C 5.500303 3.695734 4.729611 12.215308 2.549987 18 C 1.380366 6.003914 7.746042 6.860264 4.438969 19 C 6.836773 5.210037 5.218845 14.201808 3.858688 20 C 6.832769 4.716169 5.267127 13.571416 3.841395 21 C 6.034407 2.196545 1.321286 12.220444 3.606516 22 C 2.310260 6.499746 7.947680 7.763656 4.817707 23 C 7.384751 5.360202 5.474087 14.481919 4.324253 24 C 2.458788 6.709651 8.583350 5.385936 5.545641 25 C 6.394120 1.319677 1.353617 11.693474 4.130879 26 C 3.742612 7.898496 9.660851 4.826412 6.834234 27 C 2.833887 6.489091 8.544272 4.828019 5.596188 28 C 4.876887 8.748267 10.576667 3.505720 7.929543 29 C 4.217170 7.494966 9.563759 3.506777 6.886700 30 C 5.069898 8.570769 10.535064 2.591270 7.955507 31 C 6.469613 9.701308 11.670288 1.157428 9.276413 32 H 3.324955 4.972411 6.095362 10.932458 2.140340 33 H 2.942993 2.741409 4.157407 9.412108 2.159261 34 H 4.036605 3.306757 3.916436 11.069114 2.190085 35 H 2.797781 5.294353 7.174472 9.316035 2.829230 36 H 4.062769 5.511806 6.988089 11.061846 2.770419 37 H 3.260715 6.392105 7.985259 10.147182 3.500217 38 H 3.783961 1.940632 4.073976 9.691589 1.941836 39 H 5.282363 3.550600 4.970850 11.523339 2.715781 40 H 7.563377 6.043102 5.768015 15.035097 4.718910 41 H 7.580670 5.294285 5.856864 13.992282 4.713363 42 H 6.379736 3.225871 2.149358 12.819319 4.014978 43 H 3.352576 7.361463 8.691623 7.730173 5.837378 44 H 7.104005 2.100444 2.149675 11.862813 4.965929 45 H 4.101927 8.321553 9.928338 5.627722 7.128813 46 H 2.453410 5.730348 7.871919 5.646261 4.809147 47 H 5.841964 9.704121 11.456586 3.487292 8.910260 48 H 4.845877 7.616536 9.747246 3.488951 7.208556 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529364 0.000000 14 C 1.531709 3.904517 3.077197 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152120 3.094143 1.391767 3.825875 4.481563 17 C 3.570610 3.639057 1.393805 3.635753 4.923975 18 C 3.676831 4.440470 5.910913 4.280965 2.220089 19 C 4.429689 4.394153 2.446938 4.845315 5.816621 20 C 4.740550 4.799806 2.435483 4.689434 6.171570 21 C 4.906251 2.534603 3.628639 6.128202 5.434296 22 C 3.915983 4.587316 6.198001 4.752696 2.437069 23 C 5.062493 5.077514 2.789383 5.183537 6.521020 24 C 4.943356 5.555343 7.045890 5.336038 3.586066 25 C 5.647307 3.482067 4.227172 6.576375 6.158370 26 C 6.168683 6.700497 8.340289 6.599748 4.727589 27 C 5.221021 5.785566 7.051748 5.389590 4.120841 28 C 7.358859 7.821062 9.440778 7.676081 5.973972 29 C 6.581540 7.050256 8.319496 6.659499 5.504702 30 C 7.539536 7.976932 9.435058 7.705177 6.302077 31 C 8.918548 9.301016 10.737485 9.016330 7.717572 32 H 1.092618 2.820459 2.629915 2.150230 2.108304 33 H 2.801476 1.090914 3.464446 4.148504 2.583266 34 H 2.761978 1.088466 2.830905 4.234243 3.117332 35 H 2.165059 4.180546 3.548281 1.089608 2.745076 36 H 2.173335 4.243960 2.709040 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717121 38 H 3.225624 2.420313 2.734865 3.778453 3.760833 39 H 3.764692 3.876372 2.128195 3.649028 4.958603 40 H 5.137199 5.075627 3.422139 5.619748 6.451419 41 H 5.626336 5.709208 3.420811 5.397529 7.033207 42 H 5.096074 2.872842 3.941513 6.406546 5.613166 43 H 4.950038 5.467485 7.200233 5.791711 3.496165 44 H 6.496047 4.465614 5.023388 7.292467 6.999139 45 H 6.352836 6.887176 8.609815 6.897977 4.855222 46 H 4.568585 5.174232 6.202500 4.638939 3.713054 47 H 8.297399 8.728795 10.425965 8.646572 6.869731 48 H 7.043977 7.472098 8.564471 6.993525 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633058 6.826973 0.000000 19 C 1.381734 2.781346 7.990100 0.000000 20 C 2.750478 1.389601 8.157706 2.421299 0.000000 21 C 3.758067 4.310711 6.812291 4.515529 4.990886 22 C 6.652830 7.302866 1.365149 8.000026 8.562576 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907545 7.806802 1.474515 9.258147 9.173345 25 C 4.882503 4.336144 7.258637 5.549829 5.060482 26 C 9.118973 9.163339 2.508882 10.482213 10.525471 27 C 8.100475 7.582956 2.482649 9.404668 8.955322 28 C 10.311679 10.155810 3.777637 11.668602 11.532145 29 C 9.419421 8.749925 3.760812 10.707151 10.112902 30 C 10.450091 9.974530 4.269019 11.774551 11.348908 31 C 11.799216 11.195616 5.702844 13.109792 12.561103 32 H 2.730341 3.847392 4.308751 3.954217 4.807947 33 H 4.129572 4.489626 3.619945 5.458295 5.741314 34 H 2.886442 4.124128 4.769256 4.158723 5.113083 35 H 4.558240 3.852404 4.094878 5.580393 5.004143 36 H 3.371901 3.011336 5.346890 4.154568 3.853845 37 H 4.539835 4.635408 4.297723 5.500935 5.579131 38 H 4.019236 2.902831 4.940681 5.075028 4.221750 39 H 3.346577 1.082517 6.628934 3.863807 2.145902 40 H 2.150235 3.863638 8.634772 1.082349 3.406734 41 H 3.833451 2.163846 8.932692 3.394930 1.083091 42 H 3.696359 4.807719 7.076372 4.381797 5.368628 43 H 7.572337 8.342222 2.208861 8.907806 9.588275 44 H 5.766991 4.884362 7.970786 6.329732 5.514286 45 H 9.243737 9.554890 2.738302 10.607397 10.889568 46 H 7.335651 6.621371 2.669118 8.596795 7.983866 47 H 11.243935 11.186322 4.651800 12.608713 12.560763 48 H 9.755731 8.829136 4.627757 10.990555 10.160936 21 22 23 24 25 21 C 0.000000 22 C 6.877804 0.000000 23 C 5.057551 8.841450 0.000000 24 C 7.794935 2.536577 9.798862 0.000000 25 C 2.090439 7.685007 5.602166 7.940330 0.000000 26 C 8.857018 3.024695 11.097468 1.399334 9.079459 27 C 7.922817 3.767703 9.755924 1.398602 7.708876 28 C 9.882714 4.405924 12.201027 2.419729 9.891855 29 C 9.052078 4.948738 10.989664 2.419707 8.645792 30 C 9.974016 5.208874 12.155766 2.794667 9.697389 31 C 11.198652 6.619077 13.430796 4.228509 10.770578 32 H 4.946470 4.216075 4.823764 5.691126 6.037477 33 H 3.196442 3.838686 6.118602 4.634737 3.873736 34 H 2.646112 4.602977 5.098851 6.028101 4.138329 35 H 6.405431 4.860635 5.737948 4.898931 6.527628 36 H 6.158861 5.777562 4.330559 6.398324 6.582416 37 H 7.007854 4.626073 5.936661 5.362733 7.594297 38 H 3.697734 5.684360 5.121581 5.621477 3.161268 39 H 4.699163 7.294517 3.367809 7.439047 4.285030 40 H 5.021369 8.493840 2.159850 9.967290 6.293836 41 H 5.777358 9.439227 2.140006 9.853108 5.529353 42 H 1.080589 6.935183 5.160589 8.175291 3.149344 43 H 7.616481 1.079278 9.812371 2.940953 8.493902 44 H 3.134861 8.510284 6.188775 8.512304 1.080665 45 H 9.031908 2.728240 11.339631 2.159879 9.482268 46 H 7.297639 4.030391 8.850702 2.142379 6.971130 47 H 10.747667 5.066262 13.191204 3.402144 10.819027 48 H 9.357768 5.889132 11.141959 3.402305 8.718910 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140786 8.073322 7.518212 8.387593 33 H 5.729853 4.912579 6.821079 6.148330 7.004254 34 H 7.064840 6.465829 8.276918 7.770519 8.591705 35 H 6.222855 4.700784 7.164999 5.885092 7.023195 36 H 7.680218 6.374590 8.740133 7.612998 8.713974 37 H 6.504139 5.571695 7.605249 6.821225 7.746628 38 H 6.953996 5.251471 7.800883 6.323425 7.529339 39 H 8.825431 7.036135 9.710167 8.110565 9.395166 40 H 11.131890 10.222909 12.367279 11.552752 12.563523 41 H 11.230163 9.506846 12.165141 10.587586 11.875875 42 H 9.166811 8.467196 10.273054 9.652161 10.496974 43 H 2.914289 4.308194 4.247705 5.307125 5.285071 44 H 9.651588 8.130400 10.352812 8.945524 10.031717 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323001 3.266367 0.000000 34 H 9.955384 2.609242 1.777474 0.000000 35 H 8.269981 3.056907 4.252493 4.737689 0.000000 36 H 9.998129 2.499118 4.718427 4.534230 1.773728 37 H 9.061825 2.475841 4.855540 4.874939 1.772307 38 H 8.696753 4.038326 2.602118 3.469908 3.476138 39 H 10.547024 4.309724 4.531629 4.586285 3.548036 40 H 13.925682 4.478118 6.132918 4.635870 6.449555 41 H 13.025598 5.787430 6.596934 6.114259 5.568000 42 H 11.768163 4.909004 3.577180 2.545421 6.839458 43 H 6.624424 5.149970 4.681334 5.387642 5.914986 44 H 11.007201 6.968966 4.770271 5.190432 7.125856 45 H 4.580119 6.836554 5.939421 7.089131 6.680778 46 H 4.595369 5.573778 4.417085 5.955095 3.853249 47 H 2.673004 8.950169 7.712424 9.118753 8.180588 48 H 2.673250 8.046663 6.631770 8.289443 6.106338 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979967 4.813309 0.000000 39 H 3.160095 4.704799 2.417813 0.000000 40 H 4.958601 6.145971 6.051965 4.946065 0.000000 41 H 4.520972 6.285798 4.772437 2.497970 4.292602 42 H 6.427916 7.183837 4.527287 5.369723 4.667900 43 H 6.811893 5.585107 6.680000 8.355055 9.333331 44 H 7.265417 8.341869 3.684973 4.668818 7.108432 45 H 7.984088 6.705810 7.484111 9.328880 11.167672 46 H 5.551020 4.970135 4.332477 6.017767 9.468307 47 H 9.722215 8.513516 8.833335 10.767389 13.269060 48 H 7.862526 7.240401 6.401258 8.083087 11.894682 41 42 43 44 45 41 H 0.000000 42 H 6.243830 0.000000 43 H 10.483844 7.600771 0.000000 44 H 5.794007 4.164927 9.321573 0.000000 45 H 11.664742 9.218121 2.254613 10.136969 0.000000 46 H 8.489358 7.909325 4.778114 7.366481 4.288357 47 H 13.215244 11.089568 4.697720 11.287729 2.452660 48 H 10.532385 10.049483 6.327483 8.897869 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747190 0.0627368 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4859609191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2088. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3542 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2088. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2281 79. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000561 -0.000002586 -0.000001810 2 9 0.000000423 -0.000002011 -0.000000329 3 9 -0.000000282 0.000001181 0.000000294 4 8 -0.000000290 0.000001371 0.000000459 5 7 -0.000000303 -0.000000764 0.000002532 6 7 0.000000142 -0.000000021 -0.000001270 7 7 -0.000000218 0.000000318 0.000003486 8 7 -0.000000173 -0.000000879 0.000004964 9 7 -0.000000482 0.000002014 -0.000000518 10 6 -0.000000065 0.000000113 0.000000175 11 6 0.000000042 -0.000000251 -0.000001429 12 6 0.000000255 -0.000001036 0.000001183 13 6 -0.000000157 0.000000267 0.000000302 14 6 -0.000000063 0.000000892 -0.000002460 15 6 0.000000327 -0.000001291 -0.000001602 16 6 0.000000196 -0.000000656 -0.000000221 17 6 -0.000000350 0.000001788 0.000000557 18 6 0.000000283 -0.000000992 -0.000001401 19 6 0.000000034 -0.000000453 -0.000000093 20 6 -0.000000380 0.000002036 0.000000540 21 6 0.000000455 -0.000001768 0.000003666 22 6 0.000000530 -0.000002520 -0.000001882 23 6 -0.000000095 0.000000897 0.000000423 24 6 0.000000127 -0.000000365 -0.000001257 25 6 0.000000025 0.000000147 0.000004407 26 6 0.000000191 -0.000001133 -0.000001639 27 6 -0.000000203 0.000000964 -0.000000735 28 6 0.000000071 -0.000000519 -0.000001240 29 6 -0.000000375 0.000001586 -0.000000699 30 6 -0.000000201 0.000000856 -0.000000894 31 6 0.000000078 0.000001685 -0.000000870 32 1 0.000000279 -0.000001169 -0.000001717 33 1 0.000000199 -0.000001306 0.000001335 34 1 0.000000302 -0.000002177 0.000000878 35 1 -0.000000250 0.000001782 -0.000002122 36 1 -0.000000152 0.000001376 -0.000002415 37 1 0.000000012 0.000000601 -0.000003553 38 1 -0.000000263 0.000001404 0.000001603 39 1 -0.000000511 0.000002583 0.000000726 40 1 0.000000276 -0.000001314 -0.000000241 41 1 -0.000000614 0.000003086 0.000000785 42 1 0.000000327 -0.000002574 0.000003195 43 1 0.000000672 -0.000003310 -0.000002029 44 1 -0.000000436 0.000001155 0.000005414 45 1 0.000000496 -0.000002180 -0.000001974 46 1 -0.000000258 0.000001536 -0.000000613 47 1 0.000000296 -0.000001054 -0.000001620 48 1 -0.000000477 0.000002693 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005414 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000082 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 28 DE= 3.41D-11 DEPred=-4.96D-11 R=-6.88D-01 Trust test=-6.88D-01 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00083 0.00290 0.00307 0.00362 0.00533 Eigenvalues --- 0.00740 0.01008 0.01301 0.01507 0.01550 Eigenvalues --- 0.01791 0.01829 0.01985 0.02103 0.02119 Eigenvalues --- 0.02172 0.02181 0.02194 0.02210 0.02221 Eigenvalues --- 0.02221 0.02230 0.02237 0.02254 0.02267 Eigenvalues --- 0.02275 0.02304 0.02312 0.02324 0.02482 Eigenvalues --- 0.02515 0.02537 0.02798 0.02973 0.03931 Eigenvalues --- 0.04811 0.04920 0.05405 0.05586 0.05673 Eigenvalues --- 0.05755 0.05851 0.06340 0.06688 0.07334 Eigenvalues --- 0.07560 0.08123 0.08512 0.09362 0.12510 Eigenvalues --- 0.14501 0.15148 0.15696 0.15964 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16009 Eigenvalues --- 0.16019 0.16087 0.16118 0.16666 0.16977 Eigenvalues --- 0.17897 0.18957 0.20118 0.21889 0.22021 Eigenvalues --- 0.22703 0.22754 0.23282 0.23878 0.24023 Eigenvalues --- 0.24148 0.24588 0.24783 0.24871 0.25003 Eigenvalues --- 0.25097 0.25841 0.25949 0.26637 0.27224 Eigenvalues --- 0.27892 0.28499 0.29418 0.30049 0.31184 Eigenvalues --- 0.31964 0.32618 0.33841 0.34571 0.34665 Eigenvalues --- 0.34780 0.34792 0.34924 0.34996 0.35149 Eigenvalues --- 0.35489 0.35521 0.35543 0.35575 0.35624 Eigenvalues --- 0.35712 0.35766 0.35797 0.36020 0.36179 Eigenvalues --- 0.36332 0.40603 0.42165 0.42392 0.42841 Eigenvalues --- 0.43249 0.43284 0.44956 0.45601 0.46262 Eigenvalues --- 0.46944 0.47125 0.47466 0.47907 0.48157 Eigenvalues --- 0.48253 0.49243 0.50204 0.50912 0.52091 Eigenvalues --- 0.52867 0.53574 0.55263 0.56229 0.61795 Eigenvalues --- 0.64404 0.66681 1.29825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.79240366D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40408 0.59592 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 0.00000 -0.00000 2.49383 R13 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 0.00000 -0.00000 0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 -0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 0.00000 0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 -0.00000 0.00000 -0.00000 2.04800 R49 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 -0.00000 0.00000 -0.00000 2.04820 R51 2.70957 0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 0.00000 0.00000 1.79603 A8 1.79402 -0.00000 -0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 -0.00000 0.00000 -0.00000 1.90973 A14 1.92642 0.00000 -0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 -0.00000 0.00000 1.94307 A16 1.97250 -0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 -0.00000 0.00000 0.00000 1.91768 A19 1.90046 -0.00000 -0.00000 0.00000 0.00000 1.90046 A20 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 -0.00000 0.00000 0.00000 1.94785 A22 1.89197 0.00000 0.00000 -0.00000 0.00000 1.89197 A23 1.87554 -0.00000 -0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94247 -0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 -0.00000 0.00000 0.00000 2.14074 A28 2.11189 0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 -0.00000 0.00000 -0.00000 2.03054 A30 1.92384 -0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 -0.00000 0.00000 -0.00000 1.89921 A34 1.89636 0.00000 -0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 -0.00000 0.00000 0.00000 1.89018 A36 1.98286 -0.00000 -0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 -0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 -0.00000 -0.00000 0.00000 0.00000 2.07788 A40 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 0.00000 0.00000 -0.00000 0.00000 2.16126 A42 2.13087 -0.00000 -0.00000 0.00000 0.00000 2.13087 A43 2.05873 0.00000 0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 0.00000 -0.00000 0.00000 -0.00000 2.09355 A45 1.99996 0.00000 -0.00000 0.00000 -0.00000 1.99996 A46 2.07484 -0.00000 -0.00000 0.00000 -0.00000 2.07484 A47 2.20837 0.00000 0.00000 -0.00000 0.00000 2.20837 A48 2.04485 -0.00000 -0.00000 0.00000 0.00000 2.04485 A49 2.11276 -0.00000 -0.00000 -0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 0.00000 0.00000 2.12558 A51 2.06758 -0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 -0.00000 0.00000 0.00000 2.12267 A53 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 -0.00000 -0.00000 0.00000 0.00000 1.92813 A55 2.14383 0.00000 -0.00000 -0.00000 -0.00000 2.14383 A56 2.21121 -0.00000 0.00000 -0.00000 0.00000 2.21121 A57 1.92338 0.00000 0.00000 0.00000 0.00000 1.92338 A58 2.11000 -0.00000 -0.00000 -0.00000 -0.00000 2.11000 A59 2.24979 -0.00000 0.00000 -0.00000 0.00000 2.24979 A60 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 A61 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A62 2.13127 0.00000 -0.00000 0.00000 -0.00000 2.13127 A63 2.12227 -0.00000 0.00000 -0.00000 0.00000 2.12227 A64 2.08630 -0.00000 -0.00000 0.00000 -0.00000 2.08630 A65 2.07461 0.00000 -0.00000 -0.00000 -0.00000 2.07461 A66 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 0.00000 0.00000 -0.00000 0.00000 2.12559 A68 2.15804 -0.00000 -0.00000 0.00000 -0.00000 2.15804 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07412 -0.00000 -0.00000 -0.00000 -0.00000 2.07412 A72 2.10834 0.00000 0.00000 0.00000 0.00000 2.10835 A73 2.07450 0.00000 -0.00000 -0.00000 -0.00000 2.07450 A74 2.10033 -0.00000 -0.00000 0.00000 -0.00000 2.10033 A75 2.09045 -0.00000 0.00000 -0.00000 0.00000 2.09045 A76 2.09934 0.00000 -0.00000 0.00000 -0.00000 2.09934 A77 2.09339 -0.00000 -0.00000 0.00000 0.00000 2.09339 A78 2.09070 -0.00000 -0.00000 -0.00000 -0.00000 2.09070 A79 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A80 2.09274 -0.00000 -0.00000 0.00000 0.00000 2.09274 A81 2.09363 -0.00000 -0.00000 0.00000 -0.00000 2.09363 A82 2.09396 0.00000 0.00000 -0.00000 0.00000 2.09396 A83 2.09560 0.00000 0.00000 -0.00000 0.00000 2.09560 A84 3.14110 0.00000 -0.00000 -0.00000 -0.00000 3.14110 A85 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00652 0.00000 0.00001 -0.00002 -0.00001 0.00651 D2 3.12154 0.00000 0.00000 -0.00000 0.00000 3.12154 D3 -0.00447 -0.00000 -0.00001 0.00002 0.00001 -0.00446 D4 3.13164 0.00000 -0.00000 0.00001 0.00001 3.13165 D5 -2.81277 0.00000 -0.00000 0.00000 0.00000 -2.81277 D6 -0.73143 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.382334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747297 -1.743855 2.565060 2 9 0 -3.543909 -1.092380 1.743317 3 9 0 -7.012276 -1.094035 -1.394625 4 8 0 -0.864939 0.257802 -1.278722 5 7 0 -2.114314 2.041049 0.697247 6 7 0 1.541046 -1.028295 0.241960 7 7 0 -1.823920 2.732762 -0.429249 8 7 0 -3.466160 3.759452 0.714461 9 7 0 8.629788 0.991859 -1.645781 10 6 0 -1.554005 -0.222519 -0.148065 11 6 0 -0.891261 -1.574443 0.258626 12 6 0 -1.417092 0.803473 1.000055 13 6 0 -3.033845 -0.459034 -0.479763 14 6 0 -0.807076 -2.534116 -0.932205 15 6 0 0.474432 -1.400018 0.874065 16 6 0 -3.958614 -0.880204 0.471254 17 6 0 -3.520160 -0.263907 -1.771319 18 6 0 2.646792 -0.984826 1.067095 19 6 0 -5.295202 -1.101233 0.199467 20 6 0 -4.854846 -0.472613 -2.096968 21 6 0 -3.095934 2.667853 1.360326 22 6 0 2.403123 -1.339600 2.362623 23 6 0 -5.719298 -0.887636 -1.100493 24 6 0 3.942745 -0.568975 0.499851 25 6 0 -2.662259 3.750476 -0.374548 26 6 0 5.123734 -0.629145 1.248036 27 6 0 4.000747 -0.101181 -0.816923 28 6 0 6.329846 -0.228344 0.701865 29 6 0 5.202454 0.301260 -1.373865 30 6 0 6.374289 0.240268 -0.614998 31 6 0 7.622228 0.656003 -1.185714 32 1 0 -1.536917 -2.014351 1.022447 33 1 0 -0.359585 1.030068 1.142982 34 1 0 -1.830285 0.414704 1.928972 35 1 0 -0.148698 -2.126465 -1.698759 36 1 0 -1.794602 -2.698544 -1.367338 37 1 0 -0.410382 -3.498526 -0.607868 38 1 0 -1.055015 1.212085 -1.357879 39 1 0 -2.820823 0.053010 -2.534427 40 1 0 -5.976133 -1.427340 0.975010 41 1 0 -5.224484 -0.319194 -3.103405 42 1 0 -3.498407 2.302336 2.294180 43 1 0 3.089269 -1.380450 3.194715 44 1 0 -2.688751 4.508208 -1.144599 45 1 0 5.108276 -0.998664 2.266764 46 1 0 3.087355 -0.056711 -1.396378 47 1 0 7.239432 -0.279332 1.288871 48 1 0 5.237937 0.664088 -2.394578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417481 0.000000 3 F 8.735693 4.677205 0.000000 4 O 4.623916 4.258238 6.295287 0.000000 5 N 5.099318 3.599498 6.180188 2.940300 0.000000 6 N 2.557119 5.302354 8.708734 3.123346 4.794770 7 N 5.968010 4.723359 6.518847 2.786876 1.353436 8 N 7.173865 4.960330 6.370206 4.795903 2.186480 9 N 9.346068 12.807379 15.782529 9.530133 11.046552 10 C 3.869303 2.879880 5.666231 1.408511 2.480371 11 C 2.834292 3.077862 6.358526 2.391914 3.841879 12 C 3.690895 2.944495 6.375038 2.407375 1.452379 13 C 5.021827 2.367145 4.131357 2.419988 2.912269 14 C 3.907870 4.089899 6.386875 2.813934 5.029525 15 C 1.747039 4.122779 7.828880 3.029319 4.309735 16 C 5.222597 1.354674 3.584980 3.732063 3.462114 17 C 6.261439 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228453 9.968429 4.402186 5.653391 19 C 6.520797 2.334647 2.342973 4.864077 4.498864 20 C 7.398281 4.104930 2.352437 4.137920 4.651522 21 C 5.973690 3.806142 6.089277 4.213105 1.340199 22 C 1.716439 5.984300 10.140362 5.146972 5.882984 23 C 7.482395 3.586292 1.341978 4.990851 4.980460 24 C 3.982000 7.607244 11.130014 5.192371 6.598421 25 C 7.103101 5.358724 6.590334 4.030715 2.090724 26 C 4.704289 8.694132 12.429099 6.560136 7.734509 27 C 4.972035 8.028645 11.072767 4.900717 6.654009 28 C 6.077263 9.966054 13.533547 7.478235 8.743798 29 C 6.288565 9.389246 12.294182 6.068295 7.800735 30 C 6.761106 10.281453 13.475471 7.269613 8.776171 31 C 8.190989 11.675560 14.740251 8.497013 10.013199 32 H 2.769559 2.323295 6.055474 3.302970 4.109187 33 H 3.307891 3.873643 7.430313 2.591607 2.073604 34 H 3.421683 2.289602 6.338424 3.353478 2.059811 35 H 4.373711 4.944156 6.947453 2.524710 5.193521 36 H 4.778749 3.913568 5.458875 3.100339 5.179621 37 H 3.806122 4.597456 7.070047 3.842742 5.940842 38 H 5.232147 4.595930 6.388153 0.976243 2.456184 39 H 6.478038 4.487078 4.492565 2.333284 3.859427 40 H 6.916137 2.572587 2.607652 5.834664 5.198127 41 H 8.356035 5.187761 2.591623 4.761094 5.448749 42 H 5.871205 3.439421 6.122899 4.886809 2.129361 43 H 2.452215 6.796219 11.098886 6.191225 6.709789 44 H 8.040913 6.359083 7.080996 4.627119 3.131972 45 H 4.434234 8.668512 12.661858 7.058929 7.991811 46 H 4.900543 7.409721 10.152763 3.966534 5.986754 47 H 6.776526 10.823494 14.525015 8.518326 9.655399 48 H 7.110700 9.865505 12.416063 6.217339 8.093886 6 7 8 9 10 6 N 0.000000 7 N 5.091077 0.000000 8 N 6.943911 2.249249 0.000000 9 N 7.608867 10.667273 12.631005 0.000000 10 C 3.221915 2.980873 4.500709 10.364724 0.000000 11 C 2.492925 4.460386 5.940399 10.043060 1.559592 12 C 3.560992 2.435277 3.608054 10.391138 1.545828 13 C 4.666323 3.413801 4.405530 11.811225 1.534891 14 C 3.026522 5.387665 7.027889 10.099312 2.552696 15 C 1.294373 4.905193 6.494141 8.864567 2.558478 16 C 5.506430 4.292009 4.672052 12.901718 2.568706 17 C 5.500308 3.695728 4.729634 12.215316 2.549987 18 C 1.380366 6.003896 7.746012 6.860265 4.438966 19 C 6.836769 5.210048 5.218896 14.201807 3.858688 20 C 6.832774 4.716166 5.267158 13.571426 3.841395 21 C 6.034388 2.196545 1.321286 12.220401 3.606527 22 C 2.310260 6.499737 7.947657 7.763657 4.817706 23 C 7.384752 5.360207 5.474132 14.481924 4.324253 24 C 2.458788 6.709629 8.583310 5.385936 5.545637 25 C 6.394100 1.319677 1.353617 11.693431 4.130885 26 C 3.742614 7.898455 9.660785 4.826412 6.834225 27 C 2.833885 6.489088 8.544257 4.828019 5.596192 28 C 4.876888 8.748226 10.576598 3.505720 7.929535 29 C 4.217169 7.494960 9.563737 3.506777 6.886702 30 C 5.069898 8.570744 10.535016 2.591270 7.955504 31 C 6.469613 9.701283 11.670237 1.157428 9.276409 32 H 3.324955 4.972411 6.095378 10.932458 2.140340 33 H 2.942974 2.741414 4.157400 9.412093 2.159262 34 H 4.036599 3.306757 3.916436 11.069106 2.190084 35 H 2.797786 5.294347 7.174483 9.316039 2.829231 36 H 4.062773 5.511801 6.988112 11.061850 2.770418 37 H 3.260724 6.392100 7.985273 10.147192 3.500217 38 H 3.783956 1.940625 4.073978 9.691584 1.941836 39 H 5.282372 3.550586 4.970860 11.523352 2.715781 40 H 7.563371 6.043117 5.768072 15.035092 4.718910 41 H 7.580679 5.294278 5.856890 13.992297 4.713363 42 H 6.379718 3.225870 2.149358 12.819273 4.014991 43 H 3.352576 7.361457 8.691599 7.730175 5.837377 44 H 7.103984 2.100444 2.149675 11.862766 4.965934 45 H 4.101931 8.321500 9.928256 5.627721 7.128800 46 H 2.453405 5.730368 7.871931 5.646261 4.809158 47 H 5.841966 9.704070 11.456501 3.487292 8.910249 48 H 4.845874 7.616545 9.747241 3.488952 7.208562 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904516 3.077201 0.000000 15 C 1.508080 2.906735 3.876378 2.488182 0.000000 16 C 3.152116 3.094145 1.391766 3.825874 4.481558 17 C 3.570615 3.639053 1.393805 3.635764 4.923979 18 C 3.676832 4.440457 5.910911 4.280970 2.220089 19 C 4.429687 4.394154 2.446938 4.845318 5.816616 20 C 4.740554 4.799802 2.435483 4.689446 6.171573 21 C 4.906262 2.534604 3.628664 6.128217 5.434292 22 C 3.915983 4.587308 6.197998 4.752698 2.437069 23 C 5.062494 5.077512 2.789384 5.183545 6.521020 24 C 4.943357 5.555328 7.045889 5.336044 3.586066 25 C 5.647310 3.482068 4.227189 6.576380 6.158365 26 C 6.168686 6.700469 8.340283 6.599763 4.727590 27 C 5.221020 5.785567 7.051753 5.389585 4.120840 28 C 7.358861 7.821037 9.440772 7.676094 5.973973 29 C 6.581539 7.050255 8.319501 6.659495 5.504701 30 C 7.539537 7.976918 9.435057 7.705182 6.302077 31 C 8.918549 9.301002 10.737485 9.016335 7.717572 32 H 1.092618 2.820460 2.629912 2.150229 2.108304 33 H 2.801471 1.090914 3.464447 4.148499 2.583257 34 H 2.761980 1.088466 2.830897 4.234244 3.117333 35 H 2.165059 4.180545 3.548288 1.089608 2.745075 36 H 2.173335 4.243959 2.709044 1.091597 3.443628 37 H 2.164289 4.701710 4.017148 1.092084 2.717123 38 H 3.225623 2.420313 2.734867 3.778451 3.760833 39 H 3.764699 3.876367 2.128195 3.649043 4.958610 40 H 5.137195 5.075629 3.422139 5.619748 6.451412 41 H 5.626342 5.709203 3.420811 5.397544 7.033213 42 H 5.096088 2.872842 3.941541 6.406566 5.613163 43 H 4.950037 5.467480 7.200230 5.791711 3.496165 44 H 6.496049 4.465614 5.023404 7.292471 6.999133 45 H 6.352841 6.887139 8.609805 6.898000 4.855225 46 H 4.568581 5.174249 6.202511 4.638921 3.713052 47 H 8.297402 8.728762 10.425957 8.646590 6.869733 48 H 7.043975 7.472106 8.564479 6.993513 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633051 6.826977 0.000000 19 C 1.381734 2.781346 7.990094 0.000000 20 C 2.750477 1.389601 8.157709 2.421299 0.000000 21 C 3.758107 4.310728 6.812264 4.515571 4.990909 22 C 6.652820 7.302867 1.365149 8.000017 8.562577 23 C 2.360180 2.382279 8.642878 1.383971 1.382926 24 C 7.907538 7.806807 1.474515 9.258142 9.173350 25 C 4.882531 4.336154 7.258611 5.549862 5.060499 26 C 9.118962 9.163340 2.508882 10.482203 10.525474 27 C 8.100476 7.582967 2.482649 9.404670 8.955333 28 C 10.311669 10.155812 3.777638 11.668594 11.532149 29 C 9.419421 8.749936 3.760813 10.707154 10.112914 30 C 10.450086 9.974537 4.269020 11.774549 11.348916 31 C 11.799211 11.195624 5.702844 13.109791 12.561112 32 H 2.730333 3.847393 4.308751 3.954211 4.807947 33 H 4.129572 4.489627 3.619925 5.458294 5.741314 34 H 2.886436 4.124117 4.769249 4.158714 5.113071 35 H 4.558243 3.852420 4.094881 5.580400 5.004160 36 H 3.371903 3.011346 5.346894 4.154573 3.853858 37 H 4.539831 4.635418 4.297732 5.500933 5.579142 38 H 4.019240 2.902831 4.940677 5.075032 4.221750 39 H 3.346577 1.082517 6.628943 3.863807 2.145902 40 H 2.150235 3.863638 8.634763 1.082349 3.406734 41 H 3.833451 2.163846 8.932699 3.394930 1.083091 42 H 3.696405 4.807739 7.076343 4.381847 5.368654 43 H 7.572327 8.342224 2.208861 8.907796 9.588275 44 H 5.767019 4.884373 7.970760 6.329765 5.514304 45 H 9.243721 9.554888 2.738303 10.607384 10.889567 46 H 7.335658 6.621387 2.669118 8.596802 7.983881 47 H 11.243922 11.186323 4.651800 12.608702 12.560764 48 H 9.755736 8.829150 4.627757 10.990562 10.160951 21 22 23 24 25 21 C 0.000000 22 C 6.877783 0.000000 23 C 5.057585 8.841446 0.000000 24 C 7.794901 2.536577 9.798863 0.000000 25 C 2.090439 7.684990 5.602193 7.940297 0.000000 26 C 8.856960 3.024694 11.097465 1.399334 9.079402 27 C 7.922805 3.767705 9.755931 1.398602 7.708865 28 C 9.882654 4.405924 12.201026 2.419729 9.891796 29 C 9.052060 4.948740 10.989671 2.419707 8.645775 30 C 9.973976 5.208875 12.155769 2.794668 9.697349 31 C 11.198610 6.619078 13.430801 4.228509 10.770535 32 H 4.946486 4.216074 4.823761 5.691127 6.037485 33 H 3.196433 3.838673 6.118602 4.634717 3.873735 34 H 2.646112 4.602975 5.098840 6.028092 4.138329 35 H 6.405441 4.860635 5.737961 4.898936 6.527630 36 H 6.158882 5.777563 4.330569 6.398329 6.582425 37 H 7.007867 4.626077 5.936667 5.362744 7.594302 38 H 3.697735 5.684361 5.121583 5.621472 3.161266 39 H 4.699169 7.294524 3.367809 7.439057 4.285029 40 H 5.021416 8.493827 2.159851 9.967282 6.293874 41 H 5.777375 9.439231 2.140006 9.853118 5.529364 42 H 1.080589 6.935160 5.160628 8.175255 3.149343 43 H 7.616460 1.079278 9.812365 2.940953 8.493886 44 H 3.134861 8.510267 6.188804 8.512270 1.080665 45 H 9.031834 2.728238 11.339625 2.159879 9.482198 46 H 7.297652 4.030393 8.850713 2.142379 6.971145 47 H 10.747594 5.066261 13.191200 3.402144 10.818955 48 H 9.357765 5.889135 11.141970 3.402306 8.718911 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140784 8.073324 7.518211 8.387593 33 H 5.729817 4.912581 6.821046 6.148330 7.004237 34 H 7.064819 6.465834 8.276898 7.770523 8.591697 35 H 6.222870 4.700777 7.165012 5.885086 7.023199 36 H 7.680232 6.374584 8.740146 7.612993 8.713978 37 H 6.504165 5.571689 7.605272 6.821221 7.746638 38 H 6.953981 5.251479 7.800869 6.323431 7.529333 39 H 8.825438 7.036151 9.710175 8.110580 9.395178 40 H 11.131877 10.222908 12.367268 11.552752 12.563517 41 H 11.230170 9.506861 12.165150 10.587601 11.875887 42 H 9.166750 8.467182 10.272992 9.652142 10.496931 43 H 2.914286 4.308197 4.247704 5.307129 5.285073 44 H 9.651529 8.130388 10.352750 8.945506 10.031674 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322986 3.266362 0.000000 34 H 9.955376 2.609245 1.777474 0.000000 35 H 8.269985 3.056907 4.252489 4.737690 0.000000 36 H 9.998133 2.499119 4.718424 4.534231 1.773728 37 H 9.061835 2.475840 4.855534 4.874941 1.772307 38 H 8.696748 4.038325 2.602126 3.469907 3.476137 39 H 10.547035 4.309727 4.531630 4.586275 3.548057 40 H 13.925677 4.478110 6.132917 4.635863 6.449559 41 H 13.025612 5.787431 6.596934 6.114247 5.568021 42 H 11.768118 4.909026 3.577167 2.545420 6.839473 43 H 6.624426 5.149968 4.681324 5.387642 5.914985 44 H 11.007155 6.968973 4.770272 5.190432 7.125857 45 H 4.580118 6.836559 5.939372 7.089100 6.680800 46 H 4.595369 5.573775 4.417107 5.955113 3.853227 47 H 2.673005 8.950172 7.712384 9.118727 8.180605 48 H 2.673250 8.046661 6.631781 8.289454 6.106324 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979962 4.813307 0.000000 39 H 3.160107 4.704813 2.417809 0.000000 40 H 4.958604 6.145966 6.051970 4.946065 0.000000 41 H 4.520987 6.285812 4.772436 2.497970 4.292602 42 H 6.427944 7.183856 4.527289 5.369733 4.667956 43 H 6.811893 5.585108 6.680003 8.355062 9.333316 44 H 7.265424 8.341872 3.684970 4.668817 7.108470 45 H 7.984110 6.705849 7.484090 9.328884 11.167655 46 H 5.551003 4.970111 4.332500 6.017788 9.468311 47 H 9.722232 8.513547 8.833315 10.767395 13.269046 48 H 7.862514 7.240387 6.401272 8.083105 11.894686 41 42 43 44 45 41 H 0.000000 42 H 6.243852 0.000000 43 H 10.483847 7.600746 0.000000 44 H 5.794020 4.164927 9.321558 0.000000 45 H 11.664747 9.218044 2.254605 10.136896 0.000000 46 H 8.489376 7.909335 4.778119 7.366497 4.288357 47 H 13.215251 11.089492 4.697718 11.287653 2.452660 48 H 10.532403 10.049478 6.327488 8.897869 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747182 0.0627370 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4858279650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 968. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3542 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 968. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3159 599. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000764 -0.000003783 -0.000002310 2 9 0.000000383 -0.000002002 -0.000000313 3 9 -0.000000243 0.000001181 0.000000325 4 8 -0.000000274 0.000001373 0.000000513 5 7 0.000000005 -0.000000777 0.000002934 6 7 0.000000154 -0.000000763 -0.000001298 7 7 -0.000000126 0.000000374 0.000003205 8 7 0.000000124 -0.000001181 0.000004681 9 7 -0.000000485 0.000002017 -0.000000550 10 6 -0.000000043 0.000000058 0.000000215 11 6 0.000000206 -0.000000331 -0.000001357 12 6 0.000000197 -0.000001051 0.000001119 13 6 -0.000000055 0.000000410 0.000000052 14 6 -0.000000057 0.000000927 -0.000002421 15 6 -0.000000027 0.000000070 -0.000001191 16 6 0.000000084 -0.000000696 -0.000000001 17 6 -0.000000354 0.000001759 0.000000517 18 6 0.000000374 -0.000001535 -0.000001631 19 6 0.000000033 -0.000000442 -0.000000050 20 6 -0.000000456 0.000001983 0.000000591 21 6 0.000000062 -0.000001619 0.000003517 22 6 0.000000379 -0.000001516 -0.000001560 23 6 -0.000000102 0.000000941 0.000000253 24 6 0.000000170 -0.000000482 -0.000001329 25 6 -0.000000300 0.000000436 0.000004711 26 6 0.000000312 -0.000001069 -0.000001650 27 6 -0.000000177 0.000001019 -0.000000819 28 6 0.000000058 -0.000000561 -0.000001396 29 6 -0.000000309 0.000001653 -0.000000527 30 6 -0.000000184 0.000000856 -0.000000960 31 6 -0.000000050 0.000001652 -0.000000735 32 1 0.000000363 -0.000001224 -0.000001756 33 1 0.000000161 -0.000001238 0.000001236 34 1 0.000000320 -0.000002158 0.000000918 35 1 -0.000000264 0.000001794 -0.000002122 36 1 -0.000000178 0.000001374 -0.000002439 37 1 0.000000004 0.000000592 -0.000003564 38 1 -0.000000270 0.000001417 0.000001608 39 1 -0.000000496 0.000002548 0.000000724 40 1 0.000000258 -0.000001302 -0.000000237 41 1 -0.000000600 0.000003068 0.000000801 42 1 0.000000339 -0.000002591 0.000003265 43 1 0.000000700 -0.000003218 -0.000001963 44 1 -0.000000406 0.000001076 0.000005412 45 1 0.000000494 -0.000002257 -0.000001938 46 1 -0.000000278 0.000001590 -0.000000583 47 1 0.000000286 -0.000001119 -0.000001641 48 1 -0.000000497 0.000002749 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005412 RMS 0.000001489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000570 RMS 0.000000099 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 29 DE= -7.73D-12 DEPred=-3.38D-11 R= 2.29D-01 Trust test= 2.29D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00102 0.00267 0.00302 0.00385 0.00524 Eigenvalues --- 0.00699 0.01011 0.01268 0.01516 0.01546 Eigenvalues --- 0.01793 0.01826 0.01987 0.02104 0.02119 Eigenvalues --- 0.02172 0.02181 0.02195 0.02210 0.02219 Eigenvalues --- 0.02221 0.02227 0.02237 0.02251 0.02267 Eigenvalues --- 0.02275 0.02303 0.02312 0.02322 0.02457 Eigenvalues --- 0.02498 0.02533 0.02771 0.02966 0.03926 Eigenvalues --- 0.04847 0.04925 0.05403 0.05584 0.05666 Eigenvalues --- 0.05746 0.05872 0.06318 0.06689 0.07327 Eigenvalues --- 0.07555 0.08115 0.08501 0.09370 0.12473 Eigenvalues --- 0.14485 0.15202 0.15505 0.15967 0.15990 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16009 Eigenvalues --- 0.16017 0.16089 0.16113 0.16676 0.16949 Eigenvalues --- 0.17818 0.19142 0.20309 0.21944 0.22013 Eigenvalues --- 0.22704 0.22852 0.23093 0.23737 0.23982 Eigenvalues --- 0.24148 0.24562 0.24805 0.24849 0.25002 Eigenvalues --- 0.25110 0.25830 0.25939 0.26683 0.27267 Eigenvalues --- 0.27821 0.28493 0.29395 0.30018 0.31254 Eigenvalues --- 0.31963 0.32666 0.33650 0.34569 0.34642 Eigenvalues --- 0.34712 0.34788 0.34872 0.34977 0.35146 Eigenvalues --- 0.35476 0.35519 0.35542 0.35570 0.35624 Eigenvalues --- 0.35710 0.35758 0.35792 0.36010 0.36190 Eigenvalues --- 0.36292 0.40418 0.42175 0.42598 0.42855 Eigenvalues --- 0.43178 0.43295 0.44749 0.45523 0.46184 Eigenvalues --- 0.46902 0.47122 0.47434 0.47778 0.48116 Eigenvalues --- 0.48269 0.49238 0.50249 0.50437 0.52234 Eigenvalues --- 0.52859 0.53488 0.55176 0.56209 0.61543 Eigenvalues --- 0.64210 0.66660 1.29642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.54261075D-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: 0.82105 0.17895 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.463459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747307 -1.743832 2.565068 2 9 0 -3.543917 -1.092377 1.743310 3 9 0 -7.012256 -1.094053 -1.394662 4 8 0 -0.864932 0.257837 -1.278699 5 7 0 -2.114345 2.041055 0.697272 6 7 0 1.541057 -1.028289 0.241963 7 7 0 -1.823950 2.732781 -0.429215 8 7 0 -3.466239 3.759419 0.714472 9 7 0 8.629810 0.991788 -1.645815 10 6 0 -1.554003 -0.222498 -0.148052 11 6 0 -0.891254 -1.574422 0.258635 12 6 0 -1.417107 0.803487 1.000076 13 6 0 -3.033839 -0.459023 -0.479763 14 6 0 -0.807066 -2.534091 -0.932198 15 6 0 0.474439 -1.399994 0.874073 16 6 0 -3.958613 -0.880201 0.471244 17 6 0 -3.520144 -0.263896 -1.771323 18 6 0 2.646803 -0.984814 1.067097 19 6 0 -5.295197 -1.101241 0.199444 20 6 0 -4.854825 -0.472612 -2.096985 21 6 0 -3.095996 2.667826 1.360336 22 6 0 2.403130 -1.339565 2.362631 23 6 0 -5.719283 -0.887645 -1.100518 24 6 0 3.942758 -0.568979 0.499846 25 6 0 -2.662317 3.750473 -0.374522 26 6 0 5.123746 -0.629142 1.248032 27 6 0 4.000762 -0.101209 -0.816936 28 6 0 6.329861 -0.228358 0.701854 29 6 0 5.202472 0.301217 -1.373884 30 6 0 6.374307 0.240231 -0.615017 31 6 0 7.622249 0.655947 -1.185740 32 1 0 -1.536908 -2.014334 1.022455 33 1 0 -0.359604 1.030095 1.143005 34 1 0 -1.830297 0.414708 1.928990 35 1 0 -0.148694 -2.126435 -1.698753 36 1 0 -1.794592 -2.698526 -1.367329 37 1 0 -0.410364 -3.498500 -0.607864 38 1 0 -1.055018 1.212118 -1.357852 39 1 0 -2.820803 0.053028 -2.534425 40 1 0 -5.976132 -1.427354 0.974981 41 1 0 -5.224455 -0.319194 -3.103425 42 1 0 -3.498477 2.302291 2.294180 43 1 0 3.089275 -1.380404 3.194724 44 1 0 -2.688815 4.508209 -1.144568 45 1 0 5.108287 -0.998644 2.266767 46 1 0 3.087371 -0.056744 -1.396391 47 1 0 7.239446 -0.279341 1.288861 48 1 0 5.237957 0.664027 -2.394604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417498 0.000000 3 F 8.735703 4.677205 0.000000 4 O 4.623910 4.258237 6.295288 0.000000 5 N 5.099322 3.599482 6.180180 2.940300 0.000000 6 N 2.557119 5.302368 8.708733 3.123350 4.794803 7 N 5.968012 4.723345 6.518840 2.786878 1.353436 8 N 7.173874 4.960290 6.370155 4.795896 2.186479 9 N 9.346069 12.807403 15.782524 9.530141 11.046624 10 C 3.869303 2.879878 5.666231 1.408511 2.480369 11 C 2.834293 3.077865 6.358523 2.391915 3.841878 12 C 3.690898 2.944490 6.375039 2.407374 1.452379 13 C 5.021832 2.367145 4.131357 2.419988 2.912262 14 C 3.907871 4.089894 6.386859 2.813942 5.029524 15 C 1.747039 4.122789 7.828880 3.029315 4.309742 16 C 5.222609 1.354675 3.584979 3.732063 3.462102 17 C 6.261441 3.611038 3.609139 2.750461 3.658282 18 C 2.535371 6.228471 9.968431 4.402184 5.653422 19 C 6.520809 2.334648 2.342973 4.864077 4.498852 20 C 7.398285 4.104930 2.352437 4.137921 4.651518 21 C 5.973700 3.806104 6.089240 4.213099 1.340199 22 C 1.716439 5.984316 10.140367 5.146961 5.882992 23 C 7.482404 3.586292 1.341978 4.990852 4.980452 24 C 3.982000 7.607264 11.130014 5.192372 6.598466 25 C 7.103106 5.358697 6.590303 4.030712 2.090724 26 C 4.704289 8.694152 12.429100 6.560135 7.734550 27 C 4.972035 8.028665 11.072763 4.900726 6.654071 28 C 6.077263 9.966075 13.533547 7.478236 8.743848 29 C 6.288566 9.389266 12.294177 6.068305 7.800803 30 C 6.761107 10.281474 13.475468 7.269619 8.776234 31 C 8.190990 11.675583 14.740247 8.497021 10.013267 32 H 2.769560 2.323300 6.055478 3.302972 4.109179 33 H 3.307898 3.873643 7.430313 2.591600 2.073605 34 H 3.421686 2.289602 6.338432 3.353477 2.059810 35 H 4.373714 4.944150 6.947429 2.524716 5.193524 36 H 4.778748 3.913557 5.458855 3.100355 5.179618 37 H 3.806121 4.597456 7.070035 3.842748 5.940841 38 H 5.232143 4.595925 6.388151 0.976243 2.456185 39 H 6.478036 4.487078 4.492564 2.333287 3.859430 40 H 6.916153 2.572588 2.607652 5.834664 5.198113 41 H 8.356037 5.187761 2.591623 4.761095 5.448747 42 H 5.871216 3.439374 6.122855 4.886800 2.129362 43 H 2.452215 6.796234 11.098892 6.191212 6.709792 44 H 8.040918 6.359057 7.080963 4.627117 3.131971 45 H 4.434234 8.668531 12.661861 7.058925 7.991839 46 H 4.900543 7.409739 10.152757 3.966548 5.986821 47 H 6.776526 10.823515 14.525016 8.518325 9.655445 48 H 7.110700 9.865526 12.416056 6.217353 8.093963 6 7 8 9 10 6 N 0.000000 7 N 5.091110 0.000000 8 N 6.943949 2.249249 0.000000 9 N 7.608866 10.667346 12.631118 0.000000 10 C 3.221926 2.980873 4.500696 10.364740 0.000000 11 C 2.492924 4.460388 5.940387 10.043058 1.559592 12 C 3.561021 2.435276 3.608053 10.391186 1.545828 13 C 4.666328 3.413796 4.405499 11.811234 1.534891 14 C 3.026512 5.387670 7.027873 10.099293 2.552696 15 C 1.294373 4.905200 6.494149 8.864567 2.558479 16 C 5.506438 4.291999 4.672009 12.901732 2.568706 17 C 5.500306 3.695728 4.729604 12.215313 2.549987 18 C 1.380366 6.003923 7.746056 6.860265 4.438973 19 C 6.836775 5.210038 5.218846 14.201816 3.858688 20 C 6.832770 4.716164 5.267120 13.571419 3.841395 21 C 6.034424 2.196546 1.321286 12.220498 3.606515 22 C 2.310259 6.499740 7.947677 7.763659 4.817704 23 C 7.384752 5.360201 5.474084 14.481923 4.324253 24 C 2.458788 6.709672 8.583376 5.385937 5.545648 25 C 6.394135 1.319677 1.353617 11.693531 4.130878 26 C 3.742614 7.898492 9.660850 4.826412 6.834233 27 C 2.833884 6.489152 8.544342 4.828019 5.596207 28 C 4.876888 8.748274 10.576678 3.505721 7.929545 29 C 4.217168 7.495032 9.563835 3.506777 6.886718 30 C 5.069898 8.570807 10.535111 2.591270 7.955518 31 C 6.469612 9.701352 11.670343 1.157428 9.276425 32 H 3.324954 4.972408 6.095359 10.932456 2.140340 33 H 2.943014 2.741410 4.157408 9.412149 2.159261 34 H 4.036623 3.306756 3.916434 11.069151 2.190086 35 H 2.797777 5.294355 7.174472 9.316021 2.829230 36 H 4.062765 5.511807 6.988086 11.061833 2.770420 37 H 3.260704 6.392105 7.985257 10.147156 3.500217 38 H 3.783971 1.940629 4.073974 9.691613 1.941836 39 H 5.282367 3.550592 4.970840 11.523344 2.715783 40 H 7.563378 6.043104 5.768019 15.035105 4.718909 41 H 7.580671 5.294278 5.856854 13.992282 4.713363 42 H 6.379753 3.225871 2.149358 12.819373 4.014976 43 H 3.352576 7.361454 8.691617 7.730178 5.837374 44 H 7.104020 2.100444 2.149675 11.862873 4.965928 45 H 4.101932 8.321524 9.928307 5.627722 7.128805 46 H 2.453404 5.730440 7.872017 5.646262 4.809176 47 H 5.841966 9.704113 11.456579 3.487292 8.910258 48 H 4.845873 7.616628 9.747350 3.488952 7.208581 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531709 3.904518 3.077194 0.000000 15 C 1.508080 2.906743 3.876379 2.488181 0.000000 16 C 3.152116 3.094143 1.391766 3.825865 4.481563 17 C 3.570612 3.639055 1.393806 3.635754 4.923975 18 C 3.676832 4.440482 5.910915 4.280963 2.220089 19 C 4.429686 4.394153 2.446938 4.845306 5.816620 20 C 4.740551 4.799804 2.435483 4.689432 6.171570 21 C 4.906251 2.534603 3.628638 6.128201 5.434300 22 C 3.915983 4.587313 6.197999 4.752699 2.437069 23 C 5.062492 5.077513 2.789384 5.183530 6.521020 24 C 4.943356 5.555362 7.045895 5.336033 3.586066 25 C 5.647305 3.482067 4.227169 6.576374 6.158371 26 C 6.168686 6.700498 8.340289 6.599755 4.727591 27 C 5.221018 5.785613 7.051761 5.389565 4.120839 28 C 7.358860 7.821071 9.440778 7.676083 5.973973 29 C 6.581537 7.050304 8.319509 6.659474 5.504700 30 C 7.539536 7.976961 9.435065 7.705166 6.302076 31 C 8.918547 9.301049 10.737493 9.016317 7.717572 32 H 1.092618 2.820456 2.629915 2.150229 2.108304 33 H 2.801477 1.090914 3.464446 4.148507 2.583270 34 H 2.761979 1.088466 2.830903 4.234243 3.117339 35 H 2.165059 4.180549 3.548276 1.089608 2.745077 36 H 2.173335 4.243960 2.709036 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092085 2.717120 38 H 3.225625 2.420313 2.734865 3.778458 3.760833 39 H 3.764696 3.876371 2.128195 3.649035 4.958605 40 H 5.137195 5.075627 3.422139 5.619736 6.451418 41 H 5.626337 5.709205 3.420811 5.397529 7.033208 42 H 5.096073 2.872841 3.941510 6.406543 5.613170 43 H 4.950038 5.467480 7.200231 5.791714 3.496165 44 H 6.496046 4.465613 5.023386 7.292467 6.999140 45 H 6.352842 6.887158 8.609810 6.897998 4.855226 46 H 4.568578 5.174299 6.202519 4.638897 3.713050 47 H 8.297402 8.728793 10.425963 8.646581 6.869733 48 H 7.043972 7.472160 8.564488 6.993489 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366684 0.000000 18 C 6.633061 6.826975 0.000000 19 C 1.381734 2.781346 7.990102 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758069 4.310706 6.812305 4.515530 4.990881 22 C 6.652829 7.302864 1.365149 8.000026 8.562575 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907550 7.806804 1.474515 9.258151 9.173346 25 C 4.882504 4.336137 7.258647 5.549831 5.060476 26 C 9.118973 9.163337 2.508882 10.482213 10.525470 27 C 8.100487 7.582964 2.482649 9.404677 8.955327 28 C 10.311681 10.155809 3.777638 11.668603 11.532144 29 C 9.419433 8.749933 3.760812 10.707161 10.112907 30 C 10.450098 9.974534 4.269020 11.774557 11.348910 31 C 11.799225 11.195621 5.702845 13.109799 12.561105 32 H 2.730338 3.847396 4.308751 3.954215 4.807950 33 H 4.129572 4.489626 3.619959 5.458294 5.741313 34 H 2.886441 4.124125 4.769271 4.158721 5.113079 35 H 4.558231 3.852401 4.094878 5.580383 5.004137 36 H 3.371889 3.011339 5.346889 4.154555 3.853844 37 H 4.539827 4.635410 4.297718 5.500926 5.579131 38 H 4.019236 2.902830 4.940685 5.075029 4.221749 39 H 3.346577 1.082517 6.628936 3.863807 2.145902 40 H 2.150235 3.863638 8.634774 1.082349 3.406734 41 H 3.833451 2.163846 8.932693 3.394930 1.083091 42 H 3.696360 4.807713 7.076387 4.381797 5.368621 43 H 7.572336 8.342220 2.208862 8.907805 9.588273 44 H 5.766993 4.884355 7.970796 6.329733 5.514279 45 H 9.243733 9.554886 2.738303 10.607394 10.889565 46 H 7.335668 6.621384 2.669118 8.596807 7.983874 47 H 11.243934 11.186319 4.651800 12.608712 12.560760 48 H 9.755748 8.829147 4.627757 10.990567 10.160943 21 22 23 24 25 21 C 0.000000 22 C 6.877802 0.000000 23 C 5.057549 8.841449 0.000000 24 C 7.794961 2.536577 9.798865 0.000000 25 C 2.090439 7.685002 5.602164 7.940353 0.000000 26 C 8.857018 3.024695 11.097468 1.399334 9.079454 27 C 7.922881 3.767705 9.755930 1.398602 7.708943 28 C 9.882725 4.405925 12.201027 2.419729 9.891862 29 C 9.052147 4.948740 10.989669 2.419707 8.645865 30 C 9.974060 5.208876 12.155769 2.794668 9.697433 31 C 11.198702 6.619079 13.430800 4.228510 10.770629 32 H 4.946467 4.216075 4.823764 5.691126 6.037474 33 H 3.196441 3.838681 6.118601 4.634761 3.873736 34 H 2.646111 4.602980 5.098848 6.028123 4.138328 35 H 6.405431 4.860639 5.737939 4.898927 6.527628 36 H 6.158858 5.777564 4.330551 6.398320 6.582415 37 H 7.007853 4.626078 5.936656 5.362722 7.594297 38 H 3.697732 5.684354 5.121581 5.621487 3.161265 39 H 4.699155 7.294516 3.367809 7.439050 4.285020 40 H 5.021372 8.493840 2.159850 9.967294 6.293840 41 H 5.777350 9.439226 2.140006 9.853108 5.529344 42 H 1.080589 6.935183 5.160585 8.175317 3.149344 43 H 7.616477 1.079278 9.812370 2.940954 8.493893 44 H 3.134861 8.510277 6.188773 8.512327 1.080665 45 H 9.031881 2.728239 11.339629 2.159879 9.482236 46 H 7.297729 4.030392 8.850711 2.142379 6.971228 47 H 10.747663 5.066262 13.191202 3.402144 10.819018 48 H 9.357860 5.889135 11.141967 3.402306 8.719014 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718127 2.452606 2.452866 1.433843 32 H 6.806905 6.140782 8.073323 7.518208 8.387592 33 H 5.729854 4.912638 6.821089 6.148388 7.004290 34 H 7.064846 6.465874 8.276930 7.770566 8.591737 35 H 6.222865 4.700758 7.165004 5.885066 7.023185 36 H 7.680226 6.374568 8.740136 7.612975 8.713964 37 H 6.504148 5.571654 7.605249 6.821184 7.746606 38 H 6.953992 5.251508 7.800884 6.323462 7.529358 39 H 8.825430 7.036144 9.710167 8.110573 9.395170 40 H 11.131891 10.222918 12.367281 11.552761 12.563529 41 H 11.230161 9.506849 12.165139 10.587587 11.875874 42 H 9.166813 8.467257 10.273067 9.652228 10.497017 43 H 2.914288 4.308197 4.247706 5.307130 5.285075 44 H 9.651582 8.130469 10.352819 8.945601 10.031761 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323041 3.266363 0.000000 34 H 9.955419 2.609238 1.777474 0.000000 35 H 8.269968 3.056907 4.252500 4.737691 0.000000 36 H 9.998117 2.499117 4.718430 4.534227 1.773728 37 H 9.061801 2.475842 4.855542 4.874939 1.772307 38 H 8.696775 4.038326 2.602119 3.469907 3.476143 39 H 10.547028 4.309730 4.531629 4.586283 3.548039 40 H 13.925689 4.478114 6.132918 4.635868 6.449543 41 H 13.025598 5.787434 6.596933 6.114255 5.567995 42 H 11.768213 4.909000 3.577179 2.545419 6.839457 43 H 6.624428 5.149970 4.681327 5.387643 5.914991 44 H 11.007254 6.968963 4.770272 5.190431 7.125857 45 H 4.580119 6.836560 5.939398 7.089119 6.680801 46 H 4.595369 5.573772 4.417169 5.955156 3.853201 47 H 2.673005 8.950171 7.712422 9.118756 8.180599 48 H 2.673250 8.046658 6.631845 8.289502 6.106299 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979974 4.813313 0.000000 39 H 3.160107 4.704807 2.417811 0.000000 40 H 4.958585 6.145959 6.051966 4.946065 0.000000 41 H 4.520974 6.285800 4.772436 2.497969 4.292602 42 H 6.427910 7.183834 4.527285 5.369716 4.667902 43 H 6.811896 5.585112 6.679992 8.355053 9.333331 44 H 7.265417 8.341869 3.684970 4.668807 7.108435 45 H 7.984108 6.705840 7.484094 9.328876 11.167669 46 H 5.550983 4.970071 4.332537 6.017781 9.468318 47 H 9.722224 8.513527 8.833328 10.767386 13.269060 48 H 7.862493 7.240344 6.401311 8.083098 11.894694 41 42 43 44 45 41 H 0.000000 42 H 6.243822 0.000000 43 H 10.483842 7.600769 0.000000 44 H 5.793997 4.164927 9.321564 0.000000 45 H 11.664740 9.218096 2.254607 10.136934 0.000000 46 H 8.489363 7.909409 4.778119 7.366582 4.288357 47 H 13.215241 11.089566 4.697720 11.287718 2.452660 48 H 10.532388 10.049571 6.327489 8.897979 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747191 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4853367983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000001 -0.000002 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3506 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2832 2486. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000211 -0.000001632 -0.000001741 2 9 0.000000270 -0.000001990 -0.000000463 3 9 -0.000000319 0.000001179 0.000000311 4 8 -0.000000267 0.000000982 0.000000337 5 7 0.000000046 -0.000001060 0.000002735 6 7 0.000000216 0.000000501 -0.000001207 7 7 -0.000000517 0.000000433 0.000003438 8 7 0.000000080 -0.000000496 0.000004737 9 7 -0.000000221 0.000002176 -0.000000629 10 6 0.000000083 0.000000079 0.000000377 11 6 0.000000043 -0.000000342 -0.000001385 12 6 0.000000116 -0.000001088 0.000001202 13 6 -0.000000204 0.000000345 -0.000000097 14 6 -0.000000058 0.000000830 -0.000002653 15 6 0.000000554 -0.000002086 -0.000001537 16 6 0.000000111 -0.000000765 0.000000280 17 6 -0.000000362 0.000001731 0.000000522 18 6 -0.000000179 -0.000000684 -0.000001477 19 6 0.000000139 -0.000000427 0.000000046 20 6 -0.000000475 0.000002019 0.000000593 21 6 0.000000507 -0.000001964 0.000003610 22 6 0.000000818 -0.000003387 -0.000001915 23 6 -0.000000008 0.000001018 0.000000154 24 6 0.000000171 -0.000000313 -0.000001224 25 6 -0.000000239 0.000000284 0.000004498 26 6 0.000000474 -0.000001175 -0.000001573 27 6 -0.000000153 0.000001117 -0.000001099 28 6 0.000000043 -0.000000548 -0.000001394 29 6 -0.000000092 0.000001623 -0.000000442 30 6 0.000000053 0.000001029 -0.000001165 31 6 -0.000000825 0.000001339 -0.000000445 32 1 0.000000349 -0.000001127 -0.000001760 33 1 0.000000177 -0.000001237 0.000001337 34 1 0.000000349 -0.000002233 0.000000888 35 1 -0.000000244 0.000001807 -0.000002140 36 1 -0.000000137 0.000001394 -0.000002396 37 1 -0.000000020 0.000000650 -0.000003526 38 1 -0.000000273 0.000001460 0.000001653 39 1 -0.000000427 0.000002538 0.000000751 40 1 0.000000254 -0.000001307 -0.000000213 41 1 -0.000000634 0.000003076 0.000000778 42 1 0.000000331 -0.000002497 0.000003291 43 1 0.000000736 -0.000003384 -0.000002062 44 1 -0.000000417 0.000001140 0.000005423 45 1 0.000000476 -0.000002263 -0.000002009 46 1 -0.000000235 0.000001604 -0.000000545 47 1 0.000000261 -0.000001119 -0.000001614 48 1 -0.000000561 0.000002771 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005423 RMS 0.000001497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000681 RMS 0.000000150 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 30 DE= 1.50D-11 DEPred=-4.46D-11 R=-3.36D-01 Trust test=-3.36D-01 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00114 0.00282 0.00322 0.00398 0.00557 Eigenvalues --- 0.00721 0.01010 0.01223 0.01525 0.01569 Eigenvalues --- 0.01762 0.01826 0.01991 0.02109 0.02121 Eigenvalues --- 0.02172 0.02182 0.02196 0.02210 0.02218 Eigenvalues --- 0.02222 0.02229 0.02237 0.02251 0.02268 Eigenvalues --- 0.02275 0.02303 0.02312 0.02324 0.02492 Eigenvalues --- 0.02528 0.02544 0.02899 0.02972 0.03935 Eigenvalues --- 0.04782 0.04934 0.05410 0.05582 0.05672 Eigenvalues --- 0.05755 0.05855 0.06326 0.06669 0.07318 Eigenvalues --- 0.07555 0.08135 0.08461 0.09362 0.12369 Eigenvalues --- 0.14500 0.15154 0.15392 0.15969 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16010 Eigenvalues --- 0.16018 0.16092 0.16112 0.16676 0.16974 Eigenvalues --- 0.17929 0.18865 0.20157 0.21824 0.22000 Eigenvalues --- 0.22680 0.22768 0.23180 0.23817 0.23996 Eigenvalues --- 0.24141 0.24589 0.24804 0.24859 0.24996 Eigenvalues --- 0.25082 0.25838 0.25961 0.26622 0.27205 Eigenvalues --- 0.27870 0.28459 0.29425 0.30055 0.31143 Eigenvalues --- 0.31989 0.32575 0.33678 0.34569 0.34651 Eigenvalues --- 0.34750 0.34787 0.34870 0.34974 0.35146 Eigenvalues --- 0.35446 0.35519 0.35530 0.35576 0.35624 Eigenvalues --- 0.35709 0.35761 0.35796 0.36024 0.36175 Eigenvalues --- 0.36280 0.40462 0.42149 0.42440 0.42822 Eigenvalues --- 0.43118 0.43286 0.44752 0.45568 0.46209 Eigenvalues --- 0.46889 0.47121 0.47453 0.47819 0.48130 Eigenvalues --- 0.48253 0.49212 0.50202 0.50644 0.51992 Eigenvalues --- 0.52846 0.53399 0.55117 0.56231 0.61616 Eigenvalues --- 0.64125 0.66477 1.29539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.22674108D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13963712D-03 Quartic linear search produced a step of -0.53671. Iteration 1 RMS(Cart)= 0.00005223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 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2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 -0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 -0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 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1.92338 A58 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 -0.00000 -0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 -0.00000 -0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 -0.00000 -0.00000 0.00000 0.00000 2.08345 A62 2.13127 0.00000 0.00000 0.00000 0.00000 2.13127 A63 2.12228 -0.00000 -0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A65 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 -0.00000 -0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 0.00000 -0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 -0.00000 -0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 -0.00000 -0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10835 -0.00000 -0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A75 2.09045 -0.00000 -0.00000 -0.00000 -0.00000 2.09044 A76 2.09934 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-3.13575 0.00000 0.00000 0.00000 0.00001 -3.13574 D102 0.01326 0.00000 0.00000 0.00001 0.00001 0.01327 D103 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D104 -3.12904 -0.00000 0.00000 0.00001 0.00001 -3.12903 D105 3.13683 -0.00000 -0.00000 -0.00000 -0.00001 3.13683 D106 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00407 -0.00000 -0.00000 -0.00000 -0.00000 -0.00407 D108 3.13929 0.00000 -0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 0.00000 -0.00000 -0.00000 3.13149 D112 -0.00647 0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D113 0.00066 0.00000 -0.00000 0.00000 0.00000 0.00067 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 -0.00000 -0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-7.618651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743857 2.565068 2 9 0 -3.543914 -1.092352 1.743325 3 9 0 -7.012270 -1.094037 -1.394628 4 8 0 -0.864934 0.257797 -1.278719 5 7 0 -2.114315 2.041054 0.697239 6 7 0 1.541048 -1.028299 0.241966 7 7 0 -1.823921 2.732763 -0.429259 8 7 0 -3.466186 3.759438 0.714430 9 7 0 8.629784 0.991873 -1.645782 10 6 0 -1.554002 -0.222517 -0.148060 11 6 0 -0.891260 -1.574440 0.258638 12 6 0 -1.417089 0.803483 1.000054 13 6 0 -3.033842 -0.459033 -0.479760 14 6 0 -0.807078 -2.534119 -0.932186 15 6 0 0.474433 -1.400014 0.874076 16 6 0 -3.958614 -0.880189 0.471259 17 6 0 -3.520152 -0.263920 -1.771320 18 6 0 2.646796 -0.984830 1.067098 19 6 0 -5.295202 -1.101219 0.199469 20 6 0 -4.854836 -0.472627 -2.096971 21 6 0 -3.095952 2.667847 1.360304 22 6 0 2.403128 -1.339594 2.362630 23 6 0 -5.719293 -0.887637 -1.100494 24 6 0 3.942748 -0.568980 0.499850 25 6 0 -2.662273 3.750467 -0.374571 26 6 0 5.123748 -0.629212 1.248013 27 6 0 4.000736 -0.101123 -0.816901 28 6 0 6.329859 -0.228407 0.701842 29 6 0 5.202442 0.301324 -1.373842 30 6 0 6.374288 0.240272 -0.614998 31 6 0 7.622226 0.656012 -1.185714 32 1 0 -1.536917 -2.014342 1.022463 33 1 0 -0.359582 1.030081 1.142974 34 1 0 -1.830277 0.414718 1.928975 35 1 0 -0.148701 -2.126474 -1.698744 36 1 0 -1.794605 -2.698550 -1.367317 37 1 0 -0.410384 -3.498528 -0.607844 38 1 0 -1.055009 1.212080 -1.357881 39 1 0 -2.820812 0.052987 -2.534430 40 1 0 -5.976136 -1.427315 0.975014 41 1 0 -5.224471 -0.319219 -3.103411 42 1 0 -3.498429 2.302330 2.294157 43 1 0 3.089275 -1.380434 3.194721 44 1 0 -2.688768 4.508194 -1.144627 45 1 0 5.108300 -0.998786 2.266721 46 1 0 3.087336 -0.056606 -1.396338 47 1 0 7.239454 -0.279443 1.288829 48 1 0 5.237915 0.664203 -2.394538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417497 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623920 4.258238 6.295287 0.000000 5 N 5.099334 3.599483 6.180183 2.940301 0.000000 6 N 2.557119 5.302360 8.708732 3.123344 4.794777 7 N 5.968025 4.723347 6.518843 2.786879 1.353436 8 N 7.173885 4.960296 6.370169 4.795898 2.186479 9 N 9.346067 12.807379 15.782521 9.530124 11.046547 10 C 3.869310 2.879879 5.666231 1.408512 2.480370 11 C 2.834293 3.077869 6.358525 2.391915 3.841879 12 C 3.690909 2.944491 6.375040 2.407375 1.452379 13 C 5.021834 2.367145 4.131357 2.419988 2.912265 14 C 3.907865 4.089905 6.386869 2.813935 5.029524 15 C 1.747038 4.122786 7.828880 3.029318 4.309738 16 C 5.222608 1.354674 3.584979 3.732063 3.462104 17 C 6.261443 3.611038 3.609139 2.750459 3.658287 18 C 2.535371 6.228461 9.968429 4.402184 5.653401 19 C 6.520807 2.334647 2.342973 4.864077 4.498855 20 C 7.398285 4.104930 2.352436 4.137920 4.651522 21 C 5.973710 3.806110 6.089250 4.213101 1.340199 22 C 1.716439 5.984311 10.140365 5.146971 5.882993 23 C 7.482402 3.586292 1.341978 4.990850 4.980456 24 C 3.982000 7.607250 11.130012 5.192367 6.598429 25 C 7.103119 5.358700 6.590311 4.030714 2.090724 26 C 4.704288 8.694147 12.429101 6.560142 7.734548 27 C 4.972033 8.028639 11.072757 4.900698 6.653976 28 C 6.077262 9.966066 13.533547 7.478239 8.743829 29 C 6.288564 9.389239 12.294171 6.068277 7.800704 30 C 6.761105 10.281455 13.475465 7.269606 8.776171 31 C 8.190988 11.675561 14.740244 8.497005 10.013196 32 H 2.769559 2.323305 6.055476 3.302971 4.109185 33 H 3.307913 3.873643 7.430313 2.591602 2.073604 34 H 3.421694 2.289602 6.338433 3.353478 2.059811 35 H 4.373707 4.944160 6.947445 2.524710 5.193521 36 H 4.778744 3.913573 5.458868 3.100343 5.179619 37 H 3.806112 4.597466 7.070043 3.842743 5.940842 38 H 5.232154 4.595926 6.388152 0.976243 2.456186 39 H 6.478039 4.487078 4.492565 2.333284 3.859434 40 H 6.916149 2.572587 2.607652 5.834664 5.198115 41 H 8.356037 5.187761 2.591623 4.761094 5.448752 42 H 5.871225 3.439383 6.122869 4.886804 2.129362 43 H 2.452216 6.796230 11.098890 6.191222 6.709795 44 H 8.040931 6.359061 7.080972 4.627118 3.131971 45 H 4.434233 8.668535 12.661862 7.058942 7.991875 46 H 4.900541 7.409705 10.152749 3.966499 5.986687 47 H 6.776525 10.823512 14.525018 8.518335 9.655448 48 H 7.110698 9.865491 12.416048 6.217312 8.093830 6 7 8 9 10 6 N 0.000000 7 N 5.091085 0.000000 8 N 6.943921 2.249249 0.000000 9 N 7.608867 10.667266 12.631013 0.000000 10 C 3.221916 2.980873 4.500700 10.364719 0.000000 11 C 2.492925 4.460388 5.940391 10.043060 1.559592 12 C 3.560997 2.435276 3.608054 10.391130 1.545828 13 C 4.666323 3.413798 4.405509 11.811219 1.534891 14 C 3.026520 5.387667 7.027878 10.099317 2.552696 15 C 1.294373 4.905197 6.494144 8.864567 2.558478 16 C 5.506433 4.292001 4.672019 12.901715 2.568706 17 C 5.500304 3.695732 4.729616 12.215306 2.549987 18 C 1.380366 6.003906 7.746031 6.860264 4.438967 19 C 6.836771 5.210039 5.218857 14.201803 3.858688 20 C 6.832770 4.716168 5.267134 13.571415 3.841395 21 C 6.034397 2.196545 1.321286 12.220406 3.606518 22 C 2.310260 6.499744 7.947675 7.763655 4.817707 23 C 7.384750 5.360203 5.474098 14.481916 4.324253 24 C 2.458788 6.709636 8.583330 5.385936 5.545636 25 C 6.394110 1.319677 1.353617 11.693433 4.130880 26 C 3.742611 7.898494 9.660845 4.826412 6.834234 27 C 2.833888 6.489053 8.544228 4.828019 5.596177 28 C 4.876886 8.748259 10.576651 3.505720 7.929541 29 C 4.217172 7.494925 9.563709 3.506777 6.886688 30 C 5.069898 8.570743 10.535029 2.591270 7.955500 31 C 6.469613 9.701278 11.670247 1.157428 9.276405 32 H 3.324955 4.972411 6.095367 10.932459 2.140340 33 H 2.942982 2.741410 4.157406 9.412084 2.159261 34 H 4.036599 3.306757 3.916436 11.069095 2.190085 35 H 2.797784 5.294349 7.174473 9.316045 2.829230 36 H 4.062771 5.511803 6.988094 11.061855 2.770418 37 H 3.260720 6.392102 7.985262 10.147199 3.500217 38 H 3.783957 1.940629 4.073976 9.691573 1.941836 39 H 5.282365 3.550596 4.970852 11.523339 2.715781 40 H 7.563375 6.043106 5.768029 15.035090 4.718910 41 H 7.580672 5.294283 5.856870 13.992284 4.713363 42 H 6.379727 3.225871 2.149358 12.819281 4.014981 43 H 3.352576 7.361461 8.691616 7.730171 5.837378 44 H 7.103995 2.100444 2.149676 11.862769 4.965930 45 H 4.101925 8.321565 9.928349 5.627722 7.128816 46 H 2.453413 5.730293 7.871860 5.646261 4.809130 47 H 5.841963 9.704121 11.456579 3.487292 8.910261 48 H 4.845878 7.616481 9.747180 3.488951 7.208541 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529364 0.000000 14 C 1.531709 3.904517 3.077199 0.000000 15 C 1.508080 2.906738 3.876379 2.488182 0.000000 16 C 3.152119 3.094144 1.391767 3.825876 4.481561 17 C 3.570611 3.639056 1.393805 3.635756 4.923976 18 C 3.676831 4.440463 5.910911 4.280967 2.220089 19 C 4.429689 4.394153 2.446938 4.845318 5.816619 20 C 4.740551 4.799805 2.435483 4.689437 6.171571 21 C 4.906254 2.534603 3.628645 6.128206 5.434295 22 C 3.915984 4.587314 6.198000 4.752697 2.437069 23 C 5.062493 5.077514 2.789383 5.183540 6.521020 24 C 4.943356 5.555332 7.045887 5.336042 3.586066 25 C 5.647307 3.482067 4.227176 6.576375 6.158368 26 C 6.168682 6.700496 8.340289 6.599745 4.727588 27 C 5.221023 5.785539 7.051741 5.389605 4.120842 28 C 7.358858 7.821056 9.440776 7.676081 5.973971 29 C 6.581541 7.050229 8.319489 6.659514 5.504703 30 C 7.539537 7.976914 9.435053 7.705185 6.302076 31 C 8.918549 9.300996 10.737479 9.016339 7.717572 32 H 1.092618 2.820460 2.629914 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148502 2.583264 34 H 2.761979 1.088466 2.830904 4.234244 3.117331 35 H 2.165059 4.180545 3.548284 1.089608 2.745076 36 H 2.173335 4.243960 2.709041 1.091597 3.443627 37 H 2.164289 4.701711 4.017147 1.092084 2.717122 38 H 3.225623 2.420312 2.734866 3.778452 3.760833 39 H 3.764694 3.876371 2.128195 3.649031 4.958605 40 H 5.137198 5.075628 3.422139 5.619750 6.451417 41 H 5.626338 5.709207 3.420811 5.397533 7.033209 42 H 5.096078 2.872843 3.941520 6.406552 5.613165 43 H 4.950038 5.467483 7.200232 5.791711 3.496165 44 H 6.496047 4.465614 5.023392 7.292466 6.999137 45 H 6.352833 6.887185 8.609817 6.897967 4.855220 46 H 4.568588 5.174194 6.202489 4.638962 3.713056 47 H 8.297398 8.728794 10.425965 8.646568 6.869731 48 H 7.043980 7.472063 8.564461 6.993545 6.134785 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633055 6.826974 0.000000 19 C 1.381734 2.781346 7.990097 0.000000 20 C 2.750478 1.389601 8.157706 2.421299 0.000000 21 C 3.758077 4.310715 6.812280 4.515539 4.990892 22 C 6.652827 7.302867 1.365149 8.000023 8.562577 23 C 2.360180 2.382279 8.642878 1.383971 1.382926 24 C 7.907541 7.806802 1.474515 9.258144 9.173345 25 C 4.882510 4.336146 7.258626 5.549837 5.060486 26 C 9.118971 9.163340 2.508881 10.482211 10.525473 27 C 8.100467 7.582953 2.482649 9.404662 8.955320 28 C 10.311676 10.155811 3.777637 11.668599 11.532147 29 C 9.419412 8.749921 3.760812 10.707145 10.112901 30 C 10.450084 9.974529 4.269019 11.774547 11.348908 31 C 11.799209 11.195614 5.702844 13.109787 12.561102 32 H 2.730339 3.847392 4.308751 3.954215 4.807946 33 H 4.129572 4.489626 3.619936 5.458295 5.741314 34 H 2.886441 4.124126 4.769250 4.158721 5.113080 35 H 4.558243 3.852409 4.094879 5.580397 5.004149 36 H 3.371904 3.011338 5.346892 4.154572 3.853848 37 H 4.539835 4.635410 4.297727 5.500936 5.579134 38 H 4.019237 2.902832 4.940678 5.075030 4.221751 39 H 3.346577 1.082517 6.628936 3.863807 2.145902 40 H 2.150235 3.863638 8.634768 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696371 4.807724 7.076361 4.381810 5.368634 43 H 7.572333 8.342223 2.208861 8.907802 9.588275 44 H 5.766998 4.884364 7.970776 6.329740 5.514290 45 H 9.243737 9.554893 2.738301 10.607396 10.889570 46 H 7.335640 6.621365 2.669119 8.596787 7.983862 47 H 11.243934 11.186325 4.651800 12.608711 12.560765 48 H 9.755721 8.829130 4.627757 10.990547 10.160933 21 22 23 24 25 21 C 0.000000 22 C 6.877799 0.000000 23 C 5.057559 8.841449 0.000000 24 C 7.794917 2.536577 9.798861 0.000000 25 C 2.090439 7.685004 5.602173 7.940311 0.000000 26 C 8.857012 3.024696 11.097468 1.399334 9.079454 27 C 7.922777 3.767702 9.755921 1.398602 7.708832 28 C 9.882700 4.405924 12.201027 2.419729 9.891842 29 C 9.052034 4.948736 10.989660 2.419707 8.645743 30 C 9.973985 5.208873 12.155764 2.794667 9.697356 31 C 11.198617 6.619076 13.430794 4.228509 10.770540 32 H 4.946475 4.216075 4.823762 5.691127 6.037479 33 H 3.196439 3.838684 6.118602 4.634723 3.873735 34 H 2.646112 4.602976 5.098849 6.028091 4.138329 35 H 6.405433 4.860634 5.737954 4.898935 6.527627 36 H 6.158866 5.777562 4.330563 6.398328 6.582417 37 H 7.007857 4.626074 5.936663 5.362742 7.594297 38 H 3.697734 5.684361 5.121582 5.621470 3.161266 39 H 4.699164 7.294520 3.367809 7.439048 4.285030 40 H 5.021380 8.493836 2.159851 9.967286 6.293846 41 H 5.777362 9.439229 2.140006 9.853110 5.529355 42 H 1.080589 6.935177 5.160599 8.175272 3.149344 43 H 7.616475 1.079278 9.812369 2.940952 8.493898 44 H 3.134861 8.510280 6.188782 8.512285 1.080665 45 H 9.031917 2.728241 11.339632 2.159879 9.482280 46 H 7.297586 4.030389 8.850697 2.142379 6.971070 47 H 10.747662 5.066262 13.191204 3.402144 10.819023 48 H 9.357711 5.889131 11.141955 3.402305 8.718845 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806902 6.140787 8.073321 7.518214 8.387594 33 H 5.729851 4.912547 6.821071 6.148298 7.004233 34 H 7.064840 6.465806 8.276912 7.770495 8.591689 35 H 6.222852 4.700800 7.164999 5.885108 7.023203 36 H 7.680215 6.374603 8.740133 7.613011 8.713981 37 H 6.504137 5.571719 7.605251 6.821249 7.746641 38 H 6.953997 5.251450 7.800880 6.323403 7.529326 39 H 8.825434 7.036133 9.710170 8.110563 9.395167 40 H 11.131887 10.222902 12.367276 11.552745 12.563517 41 H 11.230165 9.506847 12.165144 10.587587 11.875876 42 H 9.166804 8.467157 10.273040 9.652119 10.496943 43 H 2.914290 4.308191 4.247705 5.307123 5.285069 44 H 9.651583 8.130355 10.352799 8.945473 10.031682 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386362 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322979 3.266367 0.000000 34 H 9.955366 2.609245 1.777474 0.000000 35 H 8.269990 3.056907 4.252490 4.737689 0.000000 36 H 9.998137 2.499118 4.718426 4.534231 1.773728 37 H 9.061840 2.475841 4.855538 4.874941 1.772307 38 H 8.696738 4.038326 2.602118 3.469907 3.476136 39 H 10.547023 4.309724 4.531629 4.586283 3.548041 40 H 13.925675 4.478116 6.132918 4.635868 6.449558 41 H 13.025600 5.787429 6.596934 6.114257 5.568007 42 H 11.768128 4.909012 3.577177 2.545421 6.839462 43 H 6.624421 5.149970 4.681332 5.387641 5.914986 44 H 11.007160 6.968968 4.770271 5.190432 7.125854 45 H 4.580119 6.836551 5.939431 7.089140 6.680767 46 H 4.595369 5.573781 4.417040 5.955063 3.853276 47 H 2.673004 8.950168 7.712423 9.118753 8.180583 48 H 2.673249 8.046666 6.631729 8.289411 6.106360 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979964 4.813308 0.000000 39 H 3.160096 4.704801 2.417813 0.000000 40 H 4.958604 6.145971 6.051967 4.946065 0.000000 41 H 4.520976 6.285801 4.772438 2.497970 4.292602 42 H 6.427924 7.183843 4.527287 5.369726 4.667914 43 H 6.811894 5.585108 6.680001 8.355057 9.333326 44 H 7.265416 8.341868 3.684971 4.668817 7.108441 45 H 7.984079 6.705796 7.484120 9.328884 11.167670 46 H 5.551040 4.970170 4.332443 6.017763 9.468298 47 H 9.722212 8.513512 8.833336 10.767393 13.269058 48 H 7.862545 7.240434 6.401228 8.083083 11.894674 41 42 43 44 45 41 H 0.000000 42 H 6.243836 0.000000 43 H 10.483845 7.600764 0.000000 44 H 5.794009 4.164927 9.321569 0.000000 45 H 11.664745 9.218129 2.254617 10.136981 0.000000 46 H 8.489357 7.909275 4.778111 7.366419 4.288357 47 H 13.215248 11.089561 4.697721 11.287726 2.452661 48 H 10.532385 10.049429 6.327480 8.897799 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747186 0.0627370 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4862567207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2132. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2147. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3313 2885. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000503 -0.000002491 -0.000001885 2 9 0.000000413 -0.000001995 -0.000000324 3 9 -0.000000266 0.000001184 0.000000303 4 8 -0.000000271 0.000001307 0.000000500 5 7 -0.000000278 -0.000000920 0.000002762 6 7 -0.000000038 -0.000000039 -0.000001208 7 7 -0.000000103 0.000000417 0.000003350 8 7 0.000000039 -0.000001109 0.000004834 9 7 -0.000000451 0.000002025 -0.000000544 10 6 0.000000005 0.000000030 0.000000154 11 6 0.000000122 -0.000000252 -0.000001386 12 6 0.000000335 -0.000001171 0.000001181 13 6 -0.000000116 0.000000328 0.000000269 14 6 -0.000000061 0.000000903 -0.000002447 15 6 0.000000340 -0.000001246 -0.000001639 16 6 0.000000184 -0.000000661 -0.000000145 17 6 -0.000000342 0.000001775 0.000000535 18 6 0.000000305 -0.000000939 -0.000001444 19 6 0.000000004 -0.000000448 -0.000000097 20 6 -0.000000397 0.000002018 0.000000539 21 6 0.000000280 -0.000001458 0.000003557 22 6 0.000000541 -0.000002640 -0.000001819 23 6 -0.000000123 0.000000893 0.000000405 24 6 0.000000131 -0.000000360 -0.000001276 25 6 -0.000000287 0.000000349 0.000004578 26 6 0.000000269 -0.000001136 -0.000001636 27 6 -0.000000178 0.000001003 -0.000000793 28 6 0.000000079 -0.000000496 -0.000001417 29 6 -0.000000251 0.000001612 -0.000000598 30 6 -0.000000140 0.000000878 -0.000000930 31 6 -0.000000116 0.000001619 -0.000000761 32 1 0.000000282 -0.000001156 -0.000001728 33 1 0.000000219 -0.000001286 0.000001330 34 1 0.000000291 -0.000002178 0.000000869 35 1 -0.000000260 0.000001776 -0.000002118 36 1 -0.000000166 0.000001364 -0.000002437 37 1 0.000000013 0.000000590 -0.000003562 38 1 -0.000000302 0.000001424 0.000001587 39 1 -0.000000503 0.000002578 0.000000716 40 1 0.000000274 -0.000001306 -0.000000241 41 1 -0.000000605 0.000003078 0.000000788 42 1 0.000000355 -0.000002603 0.000003181 43 1 0.000000707 -0.000003328 -0.000002001 44 1 -0.000000410 0.000001106 0.000005429 45 1 0.000000489 -0.000002219 -0.000001946 46 1 -0.000000290 0.000001559 -0.000000600 47 1 0.000000271 -0.000001088 -0.000001627 48 1 -0.000000497 0.000002708 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005429 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000047 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 31 DE= -4.14D-11 DEPred=-7.62D-11 R= 5.43D-01 Trust test= 5.43D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00116 0.00262 0.00308 0.00367 0.00532 Eigenvalues --- 0.00745 0.01009 0.01288 0.01521 0.01556 Eigenvalues --- 0.01768 0.01827 0.01987 0.02104 0.02120 Eigenvalues --- 0.02172 0.02182 0.02193 0.02211 0.02220 Eigenvalues --- 0.02222 0.02231 0.02237 0.02253 0.02267 Eigenvalues --- 0.02275 0.02303 0.02312 0.02325 0.02473 Eigenvalues --- 0.02521 0.02538 0.02839 0.02983 0.03933 Eigenvalues --- 0.04833 0.04918 0.05402 0.05585 0.05673 Eigenvalues --- 0.05745 0.05857 0.06351 0.06676 0.07331 Eigenvalues --- 0.07550 0.08128 0.08497 0.09354 0.12510 Eigenvalues --- 0.14422 0.15124 0.15524 0.15966 0.15991 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16019 0.16094 0.16115 0.16672 0.16945 Eigenvalues --- 0.17865 0.18973 0.20188 0.21803 0.22006 Eigenvalues --- 0.22682 0.22755 0.23243 0.23830 0.24015 Eigenvalues --- 0.24142 0.24581 0.24800 0.24868 0.25004 Eigenvalues --- 0.25088 0.25845 0.25953 0.26677 0.27225 Eigenvalues --- 0.27917 0.28489 0.29440 0.30110 0.31162 Eigenvalues --- 0.31994 0.32645 0.33986 0.34572 0.34666 Eigenvalues --- 0.34769 0.34795 0.34917 0.35002 0.35145 Eigenvalues --- 0.35483 0.35521 0.35532 0.35581 0.35624 Eigenvalues --- 0.35709 0.35765 0.35796 0.36037 0.36180 Eigenvalues --- 0.36330 0.40638 0.42110 0.42397 0.42835 Eigenvalues --- 0.43158 0.43281 0.44842 0.45541 0.46261 Eigenvalues --- 0.46902 0.47117 0.47517 0.47888 0.48148 Eigenvalues --- 0.48266 0.49243 0.50287 0.50721 0.52329 Eigenvalues --- 0.52883 0.53483 0.55229 0.56239 0.61790 Eigenvalues --- 0.64073 0.66785 1.29791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.28379885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64565 0.35435 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 0.00000 -0.00000 0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 0.00000 2.61110 R30 2.62597 0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 -0.00000 0.00000 0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 0.00000 2.61335 R37 2.04674 0.00000 -0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 0.00000 -0.00000 0.00000 -0.00000 2.04820 R51 2.70957 0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 -0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 -0.00000 0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 -0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 -0.00000 0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 -0.00000 0.00000 0.00000 1.91768 A19 1.90045 -0.00000 -0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 -0.00000 0.00000 0.00000 1.94785 A22 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87554 -0.00000 -0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94247 -0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 -0.00000 0.00000 0.00000 2.14074 A28 2.11189 0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 -0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 0.00000 0.00000 -0.00000 0.00000 1.92022 A33 1.89921 -0.00000 -0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 -0.00000 0.00000 0.00000 1.89636 A35 1.89018 -0.00000 -0.00000 0.00000 0.00000 1.89018 A36 1.98286 -0.00000 -0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 -0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 -0.00000 -0.00000 0.00000 0.00000 2.07788 A40 2.04404 0.00000 -0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 0.00000 0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 -0.00000 -0.00000 0.00000 0.00000 2.13087 A43 2.05873 0.00000 0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A45 1.99996 -0.00000 -0.00000 0.00000 -0.00000 1.99996 A46 2.07484 -0.00000 -0.00000 0.00000 -0.00000 2.07484 A47 2.20837 0.00000 0.00000 -0.00000 0.00000 2.20837 A48 2.04485 -0.00000 -0.00000 0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 -0.00000 -0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 0.00000 0.00000 2.12558 A51 2.06758 -0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 -0.00000 0.00000 0.00000 2.12267 A53 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 0.00000 -0.00000 0.00000 0.00000 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-3.13974 D115 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 -0.00000 0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.446182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747297 -1.743873 2.565056 2 9 0 -3.543906 -1.092371 1.743322 3 9 0 -7.012281 -1.094029 -1.394609 4 8 0 -0.864941 0.257792 -1.278731 5 7 0 -2.114305 2.041049 0.697237 6 7 0 1.541045 -1.028300 0.241959 7 7 0 -1.823916 2.732755 -0.429265 8 7 0 -3.466144 3.759458 0.714451 9 7 0 8.629782 0.991885 -1.645767 10 6 0 -1.554004 -0.222523 -0.148070 11 6 0 -0.891263 -1.574448 0.258623 12 6 0 -1.417085 0.803473 1.000046 13 6 0 -3.033846 -0.459036 -0.479762 14 6 0 -0.807079 -2.534122 -0.932206 15 6 0 0.474430 -1.400025 0.874063 16 6 0 -3.958613 -0.880198 0.471260 17 6 0 -3.520164 -0.263914 -1.771317 18 6 0 2.646790 -0.984832 1.067095 19 6 0 -5.295203 -1.101225 0.199477 20 6 0 -4.854851 -0.472617 -2.096962 21 6 0 -3.095918 2.667860 1.360319 22 6 0 2.403121 -1.339611 2.362622 23 6 0 -5.719302 -0.887633 -1.100482 24 6 0 3.942743 -0.568976 0.499852 25 6 0 -2.662250 3.750473 -0.374563 26 6 0 5.123733 -0.629161 1.248033 27 6 0 4.000742 -0.101162 -0.816915 28 6 0 6.329845 -0.228353 0.701866 29 6 0 5.202448 0.301286 -1.373853 30 6 0 6.374285 0.240280 -0.614990 31 6 0 7.622223 0.656022 -1.185702 32 1 0 -1.536920 -2.014354 1.022445 33 1 0 -0.359578 1.030065 1.142969 34 1 0 -1.830277 0.414707 1.928966 35 1 0 -0.148699 -2.126475 -1.698759 36 1 0 -1.794605 -2.698547 -1.367340 37 1 0 -0.410389 -3.498534 -0.607867 38 1 0 -1.055014 1.212075 -1.357890 39 1 0 -2.820829 0.052998 -2.534429 40 1 0 -5.976132 -1.427326 0.975024 41 1 0 -5.224492 -0.319202 -3.103398 42 1 0 -3.498387 2.302350 2.294178 43 1 0 3.089267 -1.380460 3.194713 44 1 0 -2.688745 4.508201 -1.144618 45 1 0 5.108278 -0.998697 2.266756 46 1 0 3.087348 -0.056681 -1.396366 47 1 0 7.239432 -0.279352 1.288868 48 1 0 5.237929 0.664131 -2.394560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417479 0.000000 3 F 8.735691 4.677205 0.000000 4 O 4.623924 4.258238 6.295287 0.000000 5 N 5.099328 3.599496 6.180186 2.940300 0.000000 6 N 2.557119 5.302350 8.708735 3.123347 4.794764 7 N 5.968022 4.723355 6.518842 2.786875 1.353436 8 N 7.173874 4.960329 6.370209 4.795905 2.186480 9 N 9.346068 12.807370 15.782531 9.530130 11.046530 10 C 3.869308 2.879880 5.666231 1.408511 2.480371 11 C 2.834292 3.077864 6.358526 2.391914 3.841880 12 C 3.690904 2.944494 6.375038 2.407376 1.452379 13 C 5.021829 2.367145 4.131357 2.419988 2.912269 14 C 3.907866 4.089904 6.386879 2.813931 5.029524 15 C 1.747038 4.122776 7.828880 3.029323 4.309735 16 C 5.222596 1.354674 3.584980 3.732063 3.462113 17 C 6.261440 3.611038 3.609139 2.750459 3.658285 18 C 2.535371 6.228448 9.968429 4.402189 5.653387 19 C 6.520794 2.334647 2.342973 4.864077 4.498862 20 C 7.398281 4.104930 2.352436 4.137920 4.651522 21 C 5.973699 3.806142 6.089281 4.213107 1.340199 22 C 1.716439 5.984295 10.140360 5.146978 5.882985 23 C 7.482393 3.586292 1.341979 4.990850 4.980459 24 C 3.982000 7.607238 11.130015 5.192373 6.598411 25 C 7.103113 5.358721 6.590332 4.030715 2.090724 26 C 4.704289 8.694127 12.429100 6.560141 7.734508 27 C 4.972034 8.028637 11.072768 4.900714 6.653986 28 C 6.077263 9.966048 13.533549 7.478238 8.743791 29 C 6.288565 9.389236 12.294184 6.068291 7.800709 30 C 6.761106 10.281444 13.475472 7.269612 8.776154 31 C 8.190989 11.675551 14.740253 8.497011 10.013179 32 H 2.769558 2.323297 6.055472 3.302970 4.109188 33 H 3.307905 3.873642 7.430313 2.591607 2.073605 34 H 3.421690 2.289600 6.338423 3.353478 2.059811 35 H 4.373707 4.944160 6.947461 2.524708 5.193521 36 H 4.778746 3.913576 5.458880 3.100333 5.179620 37 H 3.806115 4.597460 7.070049 3.842741 5.940842 38 H 5.232156 4.595930 6.388153 0.976243 2.456184 39 H 6.478041 4.487078 4.492565 2.333284 3.859428 40 H 6.916133 2.572587 2.607652 5.834664 5.198125 41 H 8.356035 5.187761 2.591623 4.761094 5.448749 42 H 5.871211 3.439424 6.122907 4.886812 2.129362 43 H 2.452216 6.796213 11.098883 6.191231 6.709790 44 H 8.040926 6.359080 7.080992 4.627119 3.131972 45 H 4.434233 8.668508 12.661857 7.058937 7.991818 46 H 4.900543 7.409711 10.152764 3.966526 5.986723 47 H 6.776526 10.823488 14.525016 8.518330 9.655397 48 H 7.110700 9.865494 12.416065 6.217331 8.093853 6 7 8 9 10 6 N 0.000000 7 N 5.091074 0.000000 8 N 6.943905 2.249248 0.000000 9 N 7.608867 10.667255 12.630975 0.000000 10 C 3.221914 2.980871 4.500711 10.364718 0.000000 11 C 2.492925 4.460385 5.940400 10.043060 1.559592 12 C 3.560986 2.435277 3.608054 10.391120 1.545828 13 C 4.666323 3.413797 4.405533 11.811222 1.534891 14 C 3.026525 5.387662 7.027891 10.099319 2.552696 15 C 1.294373 4.905194 6.494141 8.864567 2.558479 16 C 5.506428 4.292005 4.672053 12.901713 2.568706 17 C 5.500310 3.695725 4.729639 12.215318 2.549987 18 C 1.380366 6.003896 7.746006 6.860264 4.438965 19 C 6.836769 5.210043 5.218898 14.201804 3.858688 20 C 6.832776 4.716162 5.267163 13.571429 3.841395 21 C 6.034381 2.196545 1.321286 12.220372 3.606529 22 C 2.310260 6.499742 7.947656 7.763657 4.817707 23 C 7.384753 5.360202 5.474135 14.481924 4.324253 24 C 2.458788 6.709624 8.583298 5.385936 5.545635 25 C 6.394096 1.319677 1.353617 11.693407 4.130885 26 C 3.742613 7.898459 9.660781 4.826412 6.834225 27 C 2.833885 6.489068 8.544229 4.828019 5.596185 28 C 4.876888 8.748225 10.576587 3.505720 7.929533 29 C 4.217170 7.494937 9.563705 3.506777 6.886695 30 C 5.069898 8.570731 10.534993 2.591270 7.955499 31 C 6.469613 9.701266 11.670209 1.157428 9.276404 32 H 3.324955 4.972411 6.095381 10.932459 2.140340 33 H 2.942966 2.741416 4.157399 9.412072 2.159262 34 H 4.036591 3.306757 3.916436 11.069087 2.190084 35 H 2.797787 5.294344 7.174485 9.316046 2.829232 36 H 4.062774 5.511795 6.988114 11.061856 2.770416 37 H 3.260729 6.392098 7.985274 10.147206 3.500216 38 H 3.783956 1.940624 4.073979 9.691576 1.941836 39 H 5.282374 3.550584 4.970866 11.523355 2.715781 40 H 7.563370 6.043112 5.768073 15.035088 4.718910 41 H 7.580681 5.294275 5.856896 13.992303 4.713363 42 H 6.379710 3.225871 2.149358 12.819242 4.014994 43 H 3.352576 7.361462 8.691598 7.730174 5.837378 44 H 7.103982 2.100444 2.149676 11.862743 4.965933 45 H 4.101930 8.321513 9.928263 5.627721 7.128803 46 H 2.453407 5.730337 7.871895 5.646261 4.809147 47 H 5.841965 9.704074 11.456496 3.487292 8.910249 48 H 4.845875 7.616512 9.747199 3.488952 7.208552 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904516 3.077203 0.000000 15 C 1.508080 2.906735 3.876378 2.488182 0.000000 16 C 3.152117 3.094144 1.391767 3.825879 4.481556 17 C 3.570614 3.639054 1.393805 3.635765 4.923979 18 C 3.676832 4.440452 5.910910 4.280971 2.220089 19 C 4.429687 4.394153 2.446938 4.845323 5.816615 20 C 4.740554 4.799802 2.435483 4.689448 6.171573 21 C 4.906263 2.534604 3.628668 6.128219 5.434291 22 C 3.915983 4.587308 6.197998 4.752698 2.437069 23 C 5.062494 5.077512 2.789383 5.183548 6.521019 24 C 4.943357 5.555319 7.045888 5.336047 3.586066 25 C 5.647310 3.482068 4.227188 6.576379 6.158366 26 C 6.168685 6.700466 8.340283 6.599762 4.727590 27 C 5.221021 5.785548 7.051750 5.389594 4.120840 28 C 7.358861 7.821030 9.440772 7.676096 5.973973 29 C 6.581540 7.050235 8.319497 6.659505 5.504702 30 C 7.539537 7.976903 9.435055 7.705188 6.302077 31 C 8.918549 9.300986 10.737482 9.016342 7.717571 32 H 1.092618 2.820463 2.629910 2.150229 2.108304 33 H 2.801472 1.090914 3.464447 4.148498 2.583257 34 H 2.761980 1.088466 2.830897 4.234245 3.117330 35 H 2.165059 4.180544 3.548293 1.089608 2.745075 36 H 2.173335 4.243959 2.709045 1.091597 3.443628 37 H 2.164290 4.701711 4.017149 1.092084 2.717124 38 H 3.225623 2.420313 2.734867 3.778449 3.760836 39 H 3.764698 3.876367 2.128195 3.649040 4.958611 40 H 5.137195 5.075628 3.422139 5.619754 6.451410 41 H 5.626341 5.709203 3.420811 5.397544 7.033214 42 H 5.096091 2.872842 3.941547 6.406570 5.613161 43 H 4.950037 5.467480 7.200230 5.791710 3.496165 44 H 6.496049 4.465615 5.023403 7.292469 6.999135 45 H 6.352839 6.887143 8.609807 6.897995 4.855224 46 H 4.568583 5.174223 6.202506 4.638936 3.713053 47 H 8.297402 8.728758 10.425957 8.646589 6.869732 48 H 7.043976 7.472080 8.564474 6.993527 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633048 6.826978 0.000000 19 C 1.381734 2.781346 7.990091 0.000000 20 C 2.750478 1.389601 8.157711 2.421299 0.000000 21 C 3.758109 4.310734 6.812257 4.515574 4.990915 22 C 6.652817 7.302869 1.365150 8.000013 8.562577 23 C 2.360180 2.382279 8.642878 1.383971 1.382926 24 C 7.907535 7.806809 1.474515 9.258140 9.173352 25 C 4.882529 4.336155 7.258609 5.549859 5.060499 26 C 9.118959 9.163343 2.508882 10.482201 10.525476 27 C 8.100471 7.582968 2.482649 9.404667 8.955335 28 C 10.311666 10.155815 3.777637 11.668592 11.532152 29 C 9.419416 8.749937 3.760813 10.707151 10.112917 30 C 10.450081 9.974539 4.269020 11.774546 11.348919 31 C 11.799206 11.195625 5.702844 13.109788 12.561115 32 H 2.730332 3.847390 4.308751 3.954210 4.807944 33 H 4.129571 4.489627 3.619919 5.458293 5.741314 34 H 2.886435 4.124117 4.769241 4.158713 5.113071 35 H 4.558249 3.852425 4.094881 5.580407 5.004166 36 H 3.371910 3.011344 5.346895 4.154581 3.853858 37 H 4.539834 4.635416 4.297736 5.500936 5.579141 38 H 4.019239 2.902831 4.940679 5.075032 4.221750 39 H 3.346577 1.082517 6.628946 3.863807 2.145902 40 H 2.150235 3.863638 8.634759 1.082349 3.406734 41 H 3.833451 2.163846 8.932702 3.394930 1.083091 42 H 3.696411 4.807747 7.076334 4.381853 5.368663 43 H 7.572323 8.342225 2.208861 8.907791 9.588275 44 H 5.767016 4.884372 7.970760 6.329761 5.514302 45 H 9.243720 9.554892 2.738302 10.607382 10.889570 46 H 7.335652 6.621386 2.669118 8.596799 7.983882 47 H 11.243919 11.186326 4.651800 12.608700 12.560768 48 H 9.755730 8.829150 4.627757 10.990558 10.160953 21 22 23 24 25 21 C 0.000000 22 C 6.877781 0.000000 23 C 5.057589 8.841444 0.000000 24 C 7.794887 2.536577 9.798863 0.000000 25 C 2.090439 7.684994 5.602192 7.940289 0.000000 26 C 8.856954 3.024695 11.097466 1.399334 9.079403 27 C 7.922778 3.767705 9.755931 1.398602 7.708841 28 C 9.882642 4.405924 12.201026 2.419729 9.891792 29 C 9.052030 4.948739 10.989672 2.419707 8.645748 30 C 9.973953 5.208874 12.155770 2.794667 9.697331 31 C 11.198583 6.619077 13.430801 4.228509 10.770514 32 H 4.946490 4.216073 4.823758 5.691127 6.037486 33 H 3.196431 3.838674 6.118601 4.634706 3.873735 34 H 2.646112 4.602971 5.098839 6.028081 4.138329 35 H 6.405443 4.860633 5.737968 4.898938 6.527630 36 H 6.158885 5.777563 4.330574 6.398331 6.582422 37 H 7.007869 4.626078 5.936668 5.362752 7.594301 38 H 3.697737 5.684366 5.121583 5.621471 3.161266 39 H 4.699174 7.294527 3.367809 7.439060 4.285031 40 H 5.021417 8.493822 2.159851 9.967279 6.293870 41 H 5.777381 9.439232 2.140006 9.853121 5.529365 42 H 1.080589 6.935154 5.160636 8.175239 3.149344 43 H 7.616457 1.079278 9.812363 2.940953 8.493890 44 H 3.134861 8.510272 6.188801 8.512264 1.080665 45 H 9.031838 2.728238 11.339625 2.159879 9.482209 46 H 7.297617 4.030392 8.850713 2.142379 6.971111 47 H 10.747587 5.066261 13.191201 3.402144 10.818956 48 H 9.357727 5.889134 11.141971 3.402305 8.718872 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140785 8.073324 7.518212 8.387594 33 H 5.729814 4.912556 6.821038 6.148304 7.004219 34 H 7.064813 6.465815 8.276889 7.770501 8.591680 35 H 6.222867 4.700787 7.165012 5.885097 7.023205 36 H 7.680231 6.374592 8.740146 7.613002 8.713983 37 H 6.504166 5.571706 7.605277 6.821239 7.746650 38 H 6.953985 5.251468 7.800870 6.323419 7.529328 39 H 8.825442 7.036153 9.710180 8.110583 9.395182 40 H 11.131874 10.222904 12.367264 11.552748 12.563513 41 H 11.230174 9.506865 12.165155 10.587607 11.875893 42 H 9.166740 8.467154 10.272977 9.652110 10.496906 43 H 2.914287 4.308195 4.247704 5.307127 5.285072 44 H 9.651533 8.130366 10.352749 8.945479 10.031658 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322966 3.266366 0.000000 34 H 9.955358 2.609248 1.777474 0.000000 35 H 8.269991 3.056907 4.252485 4.737689 0.000000 36 H 9.998139 2.499119 4.718422 4.534232 1.773728 37 H 9.061848 2.475839 4.855534 4.874942 1.772307 38 H 8.696740 4.038326 2.602125 3.469907 3.476135 39 H 10.547039 4.309724 4.531630 4.586276 3.548059 40 H 13.925672 4.478109 6.132916 4.635861 6.449566 41 H 13.025617 5.787428 6.596935 6.114247 5.568027 42 H 11.768089 4.909031 3.577165 2.545421 6.839477 43 H 6.624424 5.149968 4.681326 5.387639 5.914984 44 H 11.007135 6.968973 4.770273 5.190432 7.125856 45 H 4.580118 6.836557 5.939379 7.089101 6.680793 46 H 4.595369 5.573776 4.417074 5.955088 3.853244 47 H 2.673004 8.950171 7.712380 9.118720 8.180603 48 H 2.673250 8.046662 6.631749 8.289428 6.106339 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979956 4.813306 0.000000 39 H 3.160100 4.704810 2.417810 0.000000 40 H 4.958613 6.145970 6.051969 4.946065 0.000000 41 H 4.520985 6.285811 4.772437 2.497970 4.292602 42 H 6.427951 7.183860 4.527291 5.369741 4.667962 43 H 6.811894 5.585109 6.680008 8.355065 9.333310 44 H 7.265419 8.341871 3.684970 4.668818 7.108465 45 H 7.984105 6.705842 7.484099 9.328889 11.167652 46 H 5.551015 4.970135 4.332481 6.017788 9.468307 47 H 9.722231 8.513548 8.833319 10.767400 13.269042 48 H 7.862526 7.240410 6.401255 8.083107 11.894682 41 42 43 44 45 41 H 0.000000 42 H 6.243861 0.000000 43 H 10.483848 7.600739 0.000000 44 H 5.794019 4.164927 9.321563 0.000000 45 H 11.664750 9.218044 2.254607 10.136911 0.000000 46 H 8.489380 7.909301 4.778117 7.366463 4.288357 47 H 13.215256 11.089481 4.697718 11.287657 2.452660 48 H 10.532409 10.049439 6.327486 8.897830 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747181 0.0627371 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4859997370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3696. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3428 3155. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 984. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1626 725. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000709 -0.000003283 -0.000002095 2 9 0.000000391 -0.000002022 -0.000000253 3 9 -0.000000237 0.000001177 0.000000320 4 8 -0.000000241 0.000001407 0.000000564 5 7 0.000000203 -0.000000654 0.000002559 6 7 0.000000240 -0.000000523 -0.000001304 7 7 -0.000000267 0.000000350 0.000003714 8 7 -0.000000204 -0.000000878 0.000004665 9 7 -0.000000605 0.000001974 -0.000000490 10 6 -0.000000078 0.000000106 0.000000205 11 6 0.000000164 -0.000000358 -0.000001421 12 6 0.000000110 -0.000000924 0.000001200 13 6 -0.000000083 0.000000350 0.000000118 14 6 -0.000000083 0.000000915 -0.000002413 15 6 -0.000000028 -0.000000376 -0.000001298 16 6 0.000000096 -0.000000649 -0.000000210 17 6 -0.000000334 0.000001734 0.000000562 18 6 0.000000432 -0.000001314 -0.000001446 19 6 0.000000056 -0.000000451 -0.000000029 20 6 -0.000000412 0.000001989 0.000000584 21 6 0.000000275 -0.000001928 0.000003526 22 6 0.000000437 -0.000001898 -0.000001833 23 6 -0.000000132 0.000000925 0.000000278 24 6 0.000000101 -0.000000455 -0.000001336 25 6 -0.000000034 0.000000225 0.000004485 26 6 0.000000153 -0.000001123 -0.000001680 27 6 -0.000000201 0.000000991 -0.000000676 28 6 0.000000090 -0.000000664 -0.000001180 29 6 -0.000000600 0.000001679 -0.000000691 30 6 -0.000000308 0.000000798 -0.000000835 31 6 0.000000458 0.000001817 -0.000000986 32 1 0.000000339 -0.000001195 -0.000001731 33 1 0.000000155 -0.000001286 0.000001227 34 1 0.000000370 -0.000002154 0.000000901 35 1 -0.000000251 0.000001797 -0.000002143 36 1 -0.000000178 0.000001363 -0.000002444 37 1 0.000000020 0.000000582 -0.000003560 38 1 -0.000000299 0.000001367 0.000001582 39 1 -0.000000523 0.000002557 0.000000723 40 1 0.000000249 -0.000001298 -0.000000238 41 1 -0.000000597 0.000003065 0.000000800 42 1 0.000000287 -0.000002609 0.000003320 43 1 0.000000668 -0.000003258 -0.000001995 44 1 -0.000000444 0.000001120 0.000005432 45 1 0.000000519 -0.000002284 -0.000001975 46 1 -0.000000251 0.000001643 -0.000000568 47 1 0.000000334 -0.000001151 -0.000001662 48 1 -0.000000464 0.000002806 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005432 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000544 RMS 0.000000118 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 32 DE= 3.82D-11 DEPred=-1.45D-11 R=-2.64D+00 Trust test=-2.64D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00130 0.00249 0.00312 0.00427 0.00534 Eigenvalues --- 0.00721 0.01015 0.01252 0.01516 0.01571 Eigenvalues --- 0.01762 0.01827 0.01994 0.02102 0.02120 Eigenvalues --- 0.02172 0.02182 0.02193 0.02211 0.02219 Eigenvalues --- 0.02225 0.02230 0.02238 0.02254 0.02269 Eigenvalues --- 0.02277 0.02303 0.02312 0.02325 0.02470 Eigenvalues --- 0.02508 0.02536 0.02814 0.02964 0.03928 Eigenvalues --- 0.04877 0.04929 0.05402 0.05582 0.05669 Eigenvalues --- 0.05727 0.05899 0.06331 0.06678 0.07325 Eigenvalues --- 0.07532 0.08118 0.08509 0.09362 0.12527 Eigenvalues --- 0.14470 0.15167 0.15460 0.15968 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16019 0.16098 0.16103 0.16699 0.16937 Eigenvalues --- 0.17723 0.19187 0.20682 0.21812 0.22003 Eigenvalues --- 0.22686 0.22780 0.23117 0.23669 0.23986 Eigenvalues --- 0.24134 0.24563 0.24837 0.24860 0.25012 Eigenvalues --- 0.25124 0.25836 0.25942 0.26722 0.27251 Eigenvalues --- 0.27848 0.28490 0.29419 0.30061 0.31238 Eigenvalues --- 0.31995 0.32670 0.33873 0.34572 0.34651 Eigenvalues --- 0.34722 0.34799 0.34890 0.34983 0.35136 Eigenvalues --- 0.35490 0.35520 0.35541 0.35577 0.35624 Eigenvalues --- 0.35710 0.35759 0.35808 0.36027 0.36184 Eigenvalues --- 0.36357 0.40625 0.42182 0.42556 0.42842 Eigenvalues --- 0.43134 0.43279 0.44718 0.45517 0.46200 Eigenvalues --- 0.46906 0.47117 0.47458 0.47853 0.48128 Eigenvalues --- 0.48254 0.49201 0.50151 0.50441 0.52029 Eigenvalues --- 0.52815 0.53354 0.55256 0.56238 0.61717 Eigenvalues --- 0.63991 0.66864 1.29790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.59506794D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30586 0.69414 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 0.00000 3.24360 R3 2.55996 0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 0.00000 2.49383 R13 2.49687 0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 0.00000 2.92119 R18 2.90052 0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 0.00000 -0.00000 2.06153 R23 2.05690 0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 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-0.00000 -3.13974 D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.000627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747308 -1.743838 2.565072 2 9 0 -3.543918 -1.092364 1.743318 3 9 0 -7.012261 -1.094050 -1.394650 4 8 0 -0.864932 0.257818 -1.278707 5 7 0 -2.114334 2.041056 0.697255 6 7 0 1.541052 -1.028286 0.241968 7 7 0 -1.823933 2.732776 -0.429234 8 7 0 -3.466222 3.759426 0.714444 9 7 0 8.629799 0.991821 -1.645806 10 6 0 -1.554002 -0.222506 -0.148054 11 6 0 -0.891256 -1.574428 0.258641 12 6 0 -1.417101 0.803487 1.000067 13 6 0 -3.033840 -0.459028 -0.479761 14 6 0 -0.807071 -2.534105 -0.932186 15 6 0 0.474437 -1.400000 0.874078 16 6 0 -3.958614 -0.880196 0.471251 17 6 0 -3.520146 -0.263909 -1.771322 18 6 0 2.646800 -0.984818 1.067100 19 6 0 -5.295199 -1.101232 0.199455 20 6 0 -4.854828 -0.472622 -2.096980 21 6 0 -3.095984 2.667834 1.360314 22 6 0 2.403132 -1.339580 2.362632 23 6 0 -5.719286 -0.887644 -1.100509 24 6 0 3.942754 -0.568977 0.499849 25 6 0 -2.662297 3.750471 -0.374548 26 6 0 5.123751 -0.629188 1.248018 27 6 0 4.000747 -0.101152 -0.816914 28 6 0 6.329864 -0.228396 0.701842 29 6 0 5.202455 0.301281 -1.373861 30 6 0 6.374299 0.240249 -0.615011 31 6 0 7.622238 0.655973 -1.185732 32 1 0 -1.536911 -2.014334 1.022465 33 1 0 -0.359597 1.030091 1.142995 34 1 0 -1.830293 0.414715 1.928983 35 1 0 -0.148696 -2.126455 -1.698743 36 1 0 -1.794597 -2.698538 -1.367317 37 1 0 -0.410373 -3.498513 -0.607846 38 1 0 -1.055011 1.212101 -1.357864 39 1 0 -2.820805 0.053008 -2.534426 40 1 0 -5.976134 -1.427337 0.974994 41 1 0 -5.224459 -0.319209 -3.103421 42 1 0 -3.498469 2.302306 2.294159 43 1 0 3.089280 -1.380423 3.194722 44 1 0 -2.688790 4.508204 -1.144598 45 1 0 5.108299 -0.998735 2.266736 46 1 0 3.087349 -0.056652 -1.396356 47 1 0 7.239456 -0.279416 1.288834 48 1 0 5.237932 0.664134 -2.394566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417501 0.000000 3 F 8.735704 4.677205 0.000000 4 O 4.623914 4.258238 6.295287 0.000000 5 N 5.099329 3.599482 6.180181 2.940301 0.000000 6 N 2.557119 5.302365 8.708732 3.123344 4.794789 7 N 5.968017 4.723349 6.518847 2.786881 1.353436 8 N 7.173881 4.960291 6.370157 4.795895 2.186479 9 N 9.346068 12.807394 15.782520 9.530132 11.046593 10 C 3.869307 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077867 6.358524 2.391915 3.841878 12 C 3.690904 2.944490 6.375039 2.407375 1.452379 13 C 5.021835 2.367145 4.131357 2.419988 2.912263 14 C 3.907867 4.089898 6.386863 2.813940 5.029524 15 C 1.747039 4.122790 7.828881 3.029316 4.309741 16 C 5.222611 1.354674 3.584979 3.732063 3.462103 17 C 6.261442 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228469 9.968430 4.402183 5.653414 19 C 6.520811 2.334647 2.342973 4.864077 4.498853 20 C 7.398286 4.104930 2.352436 4.137920 4.651519 21 C 5.973708 3.806104 6.089238 4.213098 1.340199 22 C 1.716439 5.984319 10.140368 5.146967 5.882999 23 C 7.482405 3.586292 1.341978 4.990851 4.980453 24 C 3.982000 7.607260 11.130012 5.192369 6.598451 25 C 7.103112 5.358700 6.590310 4.030713 2.090724 26 C 4.704289 8.694155 12.429101 6.560140 7.734560 27 C 4.972034 8.028652 11.072758 4.900709 6.654020 28 C 6.077263 9.966076 13.533548 7.478239 8.743850 29 C 6.288564 9.389254 12.294172 6.068288 7.800752 30 C 6.761106 10.281468 13.475465 7.269612 8.776208 31 C 8.190989 11.675575 14.740244 8.497013 10.013238 32 H 2.769560 2.323302 6.055478 3.302972 4.109180 33 H 3.307903 3.873642 7.430313 2.591603 2.073605 34 H 3.421693 2.289600 6.338430 3.353478 2.059810 35 H 4.373710 4.944154 6.947435 2.524715 5.193524 36 H 4.778746 3.913562 5.458859 3.100350 5.179618 37 H 3.806116 4.597459 7.070037 3.842747 5.940841 38 H 5.232146 4.595927 6.388154 0.976243 2.456185 39 H 6.478037 4.487078 4.492565 2.333285 3.859430 40 H 6.916154 2.572587 2.607652 5.834664 5.198114 41 H 8.356038 5.187761 2.591623 4.761094 5.448749 42 H 5.871226 3.439371 6.122848 4.886800 2.129362 43 H 2.452216 6.796239 11.098894 6.191219 6.709803 44 H 8.040924 6.359062 7.080973 4.627118 3.131971 45 H 4.434234 8.668540 12.661864 7.058936 7.991873 46 H 4.900542 7.409720 10.152749 3.966517 5.986743 47 H 6.776526 10.823520 14.525018 8.518332 9.655462 48 H 7.110699 9.865508 12.416048 6.217329 8.093892 6 7 8 9 10 6 N 0.000000 7 N 5.091093 0.000000 8 N 6.943934 2.249249 0.000000 9 N 7.608866 10.667309 12.631077 0.000000 10 C 3.221919 2.980875 4.500696 10.364731 0.000000 11 C 2.492924 4.460389 5.940388 10.043059 1.559592 12 C 3.561008 2.435276 3.608053 10.391165 1.545828 13 C 4.666325 3.413802 4.405500 11.811227 1.534891 14 C 3.026518 5.387672 7.027873 10.099302 2.552696 15 C 1.294373 4.905198 6.494147 8.864567 2.558479 16 C 5.506435 4.292004 4.672011 12.901725 2.568706 17 C 5.500303 3.695735 4.729605 12.215308 2.549987 18 C 1.380366 6.003913 7.746047 6.860264 4.438971 19 C 6.836772 5.210044 5.218848 14.201810 3.858688 20 C 6.832768 4.716172 5.267121 13.571415 3.841395 21 C 6.034410 2.196545 1.321286 12.220464 3.606514 22 C 2.310260 6.499744 7.947685 7.763657 4.817708 23 C 7.384750 5.360208 5.474085 14.481918 4.324253 24 C 2.458788 6.709653 8.583359 5.385936 5.545643 25 C 6.394119 1.319677 1.353617 11.693488 4.130879 26 C 3.742612 7.898499 9.660862 4.826412 6.834237 27 C 2.833886 6.489095 8.544282 4.828019 5.596190 28 C 4.876886 8.748273 10.576680 3.505721 7.929546 29 C 4.217170 7.494973 9.563772 3.506777 6.886702 30 C 5.069898 8.570776 10.535079 2.591270 7.955510 31 C 6.469612 9.701317 11.670306 1.157428 9.276416 32 H 3.324954 4.972410 6.095361 10.932457 2.140340 33 H 2.942997 2.741409 4.157408 9.412125 2.159262 34 H 4.036612 3.306757 3.916435 11.069132 2.190085 35 H 2.797782 5.294356 7.174472 9.316030 2.829231 36 H 4.062769 5.511809 6.988087 11.061841 2.770419 37 H 3.260715 6.392106 7.985258 10.147175 3.500217 38 H 3.783958 1.940631 4.073974 9.691592 1.941836 39 H 5.282363 3.550598 4.970840 11.523338 2.715781 40 H 7.563376 6.043110 5.768021 15.035099 4.718910 41 H 7.580670 5.294286 5.856855 13.992280 4.713363 42 H 6.379742 3.225871 2.149358 12.819343 4.014975 43 H 3.352576 7.361462 8.691630 7.730175 5.837379 44 H 7.104003 2.100444 2.149676 11.862824 4.965930 45 H 4.101927 8.321555 9.928349 5.627722 7.128815 46 H 2.453409 5.730351 7.871926 5.646261 4.809148 47 H 5.841964 9.704127 11.456601 3.487292 8.910263 48 H 4.845876 7.616544 9.747259 3.488951 7.208558 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531710 3.904518 3.077195 0.000000 15 C 1.508080 2.906741 3.876379 2.488181 0.000000 16 C 3.152118 3.094143 1.391766 3.825869 4.481563 17 C 3.570612 3.639055 1.393805 3.635755 4.923976 18 C 3.676831 4.440475 5.910914 4.280965 2.220089 19 C 4.429687 4.394153 2.446938 4.845310 5.816621 20 C 4.740551 4.799804 2.435483 4.689434 6.171570 21 C 4.906251 2.534603 3.628636 6.128201 5.434299 22 C 3.915983 4.587320 6.198002 4.752696 2.437069 23 C 5.062493 5.077513 2.789384 5.183534 6.521020 24 C 4.943356 5.555351 7.045891 5.336037 3.586066 25 C 5.647306 3.482067 4.227174 6.576376 6.158370 26 C 6.168683 6.700506 8.340291 6.599745 4.727589 27 C 5.221021 5.785575 7.051749 5.389588 4.120840 28 C 7.358858 7.821073 9.440779 7.676078 5.973972 29 C 6.581539 7.050267 8.319497 6.659496 5.504701 30 C 7.539536 7.976943 9.435059 7.705174 6.302076 31 C 8.918548 9.301029 10.737487 9.016326 7.717571 32 H 1.092618 2.820456 2.629915 2.150230 2.108304 33 H 2.801475 1.090914 3.464446 4.148506 2.583267 34 H 2.761978 1.088466 2.830901 4.234242 3.117337 35 H 2.165059 4.180549 3.548279 1.089608 2.745076 36 H 2.173335 4.243959 2.709037 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717121 38 H 3.225624 2.420312 2.734867 3.778457 3.760831 39 H 3.764695 3.876370 2.128195 3.649035 4.958604 40 H 5.137196 5.075627 3.422139 5.619741 6.451419 41 H 5.626338 5.709206 3.420811 5.397531 7.033209 42 H 5.096073 2.872842 3.941507 6.406543 5.613170 43 H 4.950038 5.467490 7.200235 5.791709 3.496165 44 H 6.496047 4.465614 5.023391 7.292469 6.999138 45 H 6.352836 6.887184 8.609817 6.897975 4.855222 46 H 4.568584 5.174239 6.202500 4.638937 3.713053 47 H 8.297399 8.728806 10.425967 8.646568 6.869731 48 H 7.043976 7.472109 8.564471 6.993521 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633059 6.826974 0.000000 19 C 1.381734 2.781346 7.990101 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758068 4.310704 6.812298 4.515529 4.990879 22 C 6.652832 7.302867 1.365149 8.000028 8.562578 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907546 7.806802 1.474515 9.258148 9.173345 25 C 4.882509 4.336142 7.258638 5.549836 5.060482 26 C 9.118976 9.163339 2.508882 10.482214 10.525471 27 C 8.100476 7.582956 2.482649 9.404668 8.955321 28 C 10.311682 10.155810 3.777637 11.668604 11.532145 29 C 9.419422 8.749924 3.760812 10.707152 10.112901 30 C 10.450093 9.974530 4.269019 11.774553 11.348907 31 C 11.799218 11.195616 5.702844 13.109794 12.561102 32 H 2.730339 3.847395 4.308751 3.954216 4.807950 33 H 4.129571 4.489626 3.619950 5.458294 5.741314 34 H 2.886439 4.124123 4.769266 4.158718 5.113077 35 H 4.558236 3.852405 4.094877 5.580388 5.004142 36 H 3.371894 3.011339 5.346890 4.154561 3.853845 37 H 4.539829 4.635410 4.297722 5.500928 5.579132 38 H 4.019238 2.902833 4.940679 5.075031 4.221752 39 H 3.346577 1.082517 6.628935 3.863807 2.145902 40 H 2.150235 3.863638 8.634773 1.082349 3.406734 41 H 3.833451 2.163846 8.932693 3.394930 1.083091 42 H 3.696355 4.807708 7.076382 4.381791 5.368616 43 H 7.572339 8.342224 2.208861 8.907809 9.588277 44 H 5.766999 4.884362 7.970785 6.329741 5.514289 45 H 9.243740 9.554891 2.738302 10.607400 10.889569 46 H 7.335651 6.621370 2.669118 8.596794 7.983864 47 H 11.243938 11.186323 4.651800 12.608715 12.560763 48 H 9.755732 8.829134 4.627757 10.990555 10.160933 21 22 23 24 25 21 C 0.000000 22 C 6.877811 0.000000 23 C 5.057547 8.841452 0.000000 24 C 7.794946 2.536577 9.798863 0.000000 25 C 2.090439 7.685008 5.602171 7.940334 0.000000 26 C 8.857031 3.024696 11.097469 1.399334 9.079464 27 C 7.922828 3.767703 9.755923 1.398602 7.708881 28 C 9.882729 4.405925 12.201028 2.419729 9.891863 29 C 9.052092 4.948738 10.989662 2.419707 8.645800 30 C 9.974033 5.208874 12.155765 2.794667 9.697398 31 C 11.198671 6.619078 13.430796 4.228509 10.770589 32 H 4.946468 4.216074 4.823765 5.691126 6.037476 33 H 3.196442 3.838688 6.118601 4.634747 3.873736 34 H 2.646112 4.602987 5.098846 6.028113 4.138328 35 H 6.405431 4.860634 5.737945 4.898929 6.527629 36 H 6.158857 5.777561 4.330555 6.398323 6.582417 37 H 7.007852 4.626072 5.936658 5.362731 7.594298 38 H 3.697732 5.684357 5.121584 5.621476 3.161266 39 H 4.699153 7.294518 3.367809 7.439047 4.285024 40 H 5.021371 8.493842 2.159850 9.967291 6.293845 41 H 5.777348 9.439228 2.140006 9.853108 5.529351 42 H 1.080589 6.935194 5.160579 8.175305 3.149344 43 H 7.616490 1.079278 9.812373 2.940953 8.493903 44 H 3.134861 8.510282 6.188782 8.512306 1.080665 45 H 9.031921 2.728241 11.339633 2.159879 9.482273 46 H 7.297647 4.030391 8.850700 2.142379 6.971133 47 H 10.747684 5.066262 13.191205 3.402144 10.819036 48 H 9.357782 5.889133 11.141957 3.402306 8.718919 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806902 6.140785 8.073321 7.518211 8.387592 33 H 5.729864 4.912592 6.821091 6.148345 7.004269 34 H 7.064854 6.465841 8.276933 7.770533 8.591720 35 H 6.222853 4.700782 7.164996 5.885088 7.023191 36 H 7.680216 6.374588 8.740130 7.612994 8.713970 37 H 6.504136 5.571692 7.605244 6.821220 7.746622 38 H 6.953996 5.251471 7.800884 6.323427 7.529340 39 H 8.825431 7.036134 9.710167 8.110564 9.395166 40 H 11.131892 10.222909 12.367282 11.552753 12.563524 41 H 11.230162 9.506844 12.165140 10.587583 11.875873 42 H 9.166828 8.467209 10.273074 9.652178 10.496994 43 H 2.914290 4.308194 4.247706 5.307126 5.285072 44 H 9.651590 8.130403 10.352817 8.945530 10.031723 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323018 3.266362 0.000000 34 H 9.955401 2.609238 1.777474 0.000000 35 H 8.269976 3.056907 4.252498 4.737690 0.000000 36 H 9.998125 2.499118 4.718428 4.534227 1.773728 37 H 9.061818 2.475841 4.855541 4.874939 1.772307 38 H 8.696756 4.038326 2.602119 3.469907 3.476142 39 H 10.547023 4.309729 4.531629 4.586281 3.548041 40 H 13.925683 4.478116 6.132917 4.635866 6.449548 41 H 13.025596 5.787433 6.596934 6.114254 5.568001 42 H 11.768185 4.909001 3.577181 2.545421 6.839457 43 H 6.624425 5.149969 4.681336 5.387653 5.914985 44 H 11.007210 6.968966 4.770272 5.190431 7.125859 45 H 4.580119 6.836554 5.939429 7.089145 6.680776 46 H 4.595369 5.573777 4.417097 5.955105 3.853247 47 H 2.673005 8.950168 7.712437 9.118769 8.180584 48 H 2.673250 8.046662 6.631786 8.289456 6.106333 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979972 4.813312 0.000000 39 H 3.160103 4.704806 2.417814 0.000000 40 H 4.958591 6.145962 6.051968 4.946065 0.000000 41 H 4.520975 6.285801 4.772439 2.497970 4.292602 42 H 6.427910 7.183834 4.527284 5.369712 4.667897 43 H 6.811892 5.585105 6.679997 8.355056 9.333334 44 H 7.265419 8.341871 3.684971 4.668814 7.108443 45 H 7.984087 6.705807 7.484110 9.328880 11.167675 46 H 5.551018 4.970132 4.332477 6.017766 9.468306 47 H 9.722211 8.513510 8.833335 10.767389 13.269063 48 H 7.862522 7.240396 6.401261 8.083085 11.894682 41 42 43 44 45 41 H 0.000000 42 H 6.243817 0.000000 43 H 10.483846 7.600785 0.000000 44 H 5.794008 4.164927 9.321572 0.000000 45 H 11.664743 9.218139 2.254614 10.136971 0.000000 46 H 8.489356 7.909335 4.778114 7.366483 4.288357 47 H 13.215243 11.089590 4.697722 11.287735 2.452660 48 H 10.532381 10.049499 6.327484 8.897876 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747189 0.0627368 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4857230051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000001 0.000000 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3507. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1453 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3514 3299. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000521 -0.000002700 -0.000001966 2 9 0.000000353 -0.000002009 -0.000000449 3 9 -0.000000264 0.000001175 0.000000308 4 8 -0.000000286 0.000001207 0.000000497 5 7 0.000000022 -0.000000916 0.000002840 6 7 0.000000075 -0.000000280 -0.000001279 7 7 -0.000000176 0.000000404 0.000003050 8 7 0.000000209 -0.000000987 0.000004772 9 7 -0.000000373 0.000002093 -0.000000552 10 6 0.000000040 -0.000000024 0.000000178 11 6 0.000000074 -0.000000236 -0.000001387 12 6 0.000000206 -0.000001244 0.000001220 13 6 -0.000000099 0.000000410 0.000000159 14 6 -0.000000061 0.000000931 -0.000002482 15 6 0.000000359 -0.000000974 -0.000001480 16 6 0.000000151 -0.000000737 0.000000173 17 6 -0.000000345 0.000001731 0.000000474 18 6 0.000000102 -0.000000972 -0.000001576 19 6 0.000000082 -0.000000445 -0.000000027 20 6 -0.000000450 0.000002023 0.000000547 21 6 0.000000053 -0.000001480 0.000003600 22 6 0.000000580 -0.000002535 -0.000001724 23 6 -0.000000134 0.000000958 0.000000232 24 6 0.000000192 -0.000000406 -0.000001268 25 6 -0.000000370 0.000000360 0.000004756 26 6 0.000000315 -0.000001140 -0.000001583 27 6 -0.000000166 0.000001030 -0.000000886 28 6 0.000000102 -0.000000518 -0.000001369 29 6 -0.000000224 0.000001624 -0.000000603 30 6 -0.000000149 0.000000908 -0.000000957 31 6 -0.000000291 0.000001521 -0.000000717 32 1 0.000000285 -0.000001186 -0.000001767 33 1 0.000000166 -0.000001187 0.000001286 34 1 0.000000334 -0.000002189 0.000000934 35 1 -0.000000247 0.000001792 -0.000002137 36 1 -0.000000165 0.000001370 -0.000002420 37 1 0.000000010 0.000000634 -0.000003551 38 1 -0.000000298 0.000001438 0.000001610 39 1 -0.000000480 0.000002555 0.000000710 40 1 0.000000257 -0.000001304 -0.000000232 41 1 -0.000000605 0.000003081 0.000000796 42 1 0.000000385 -0.000002587 0.000003238 43 1 0.000000720 -0.000003278 -0.000001974 44 1 -0.000000388 0.000001056 0.000005437 45 1 0.000000475 -0.000002202 -0.000001988 46 1 -0.000000263 0.000001576 -0.000000577 47 1 0.000000277 -0.000001077 -0.000001626 48 1 -0.000000510 0.000002732 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005437 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000056 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 33 DE= -3.68D-11 DEPred=-6.00D-11 R= 6.14D-01 Trust test= 6.14D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00120 0.00270 0.00297 0.00365 0.00522 Eigenvalues --- 0.00722 0.01011 0.01248 0.01526 0.01581 Eigenvalues --- 0.01803 0.01826 0.01996 0.02109 0.02120 Eigenvalues --- 0.02172 0.02183 0.02198 0.02211 0.02219 Eigenvalues --- 0.02224 0.02235 0.02238 0.02261 0.02269 Eigenvalues --- 0.02275 0.02304 0.02312 0.02325 0.02485 Eigenvalues --- 0.02491 0.02534 0.02802 0.02957 0.03930 Eigenvalues --- 0.04838 0.04926 0.05414 0.05586 0.05671 Eigenvalues --- 0.05760 0.05854 0.06315 0.06671 0.07316 Eigenvalues --- 0.07557 0.08194 0.08519 0.09355 0.12474 Eigenvalues --- 0.14385 0.15085 0.15493 0.15975 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16019 0.16096 0.16107 0.16670 0.16988 Eigenvalues --- 0.17917 0.19025 0.20171 0.21654 0.22001 Eigenvalues --- 0.22653 0.22760 0.23228 0.23878 0.23976 Eigenvalues --- 0.24153 0.24593 0.24822 0.24862 0.25002 Eigenvalues --- 0.25085 0.25856 0.25958 0.26643 0.27206 Eigenvalues --- 0.27848 0.28438 0.29447 0.30094 0.31234 Eigenvalues --- 0.32036 0.32630 0.33772 0.34571 0.34655 Eigenvalues --- 0.34757 0.34803 0.34900 0.34994 0.35134 Eigenvalues --- 0.35487 0.35522 0.35536 0.35583 0.35625 Eigenvalues --- 0.35708 0.35756 0.35805 0.36039 0.36187 Eigenvalues --- 0.36293 0.40543 0.42181 0.42306 0.42862 Eigenvalues --- 0.43123 0.43290 0.44762 0.45490 0.46272 Eigenvalues --- 0.46882 0.47114 0.47513 0.47850 0.48149 Eigenvalues --- 0.48275 0.49239 0.50257 0.50462 0.52302 Eigenvalues --- 0.52927 0.53448 0.55191 0.56279 0.61705 Eigenvalues --- 0.63843 0.66782 1.29750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-5.84746878D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70746 0.29254 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 -0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 -0.00000 0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 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0.00162 D80 -3.13980 -0.00000 -0.00000 -0.00000 -0.00000 -3.13980 D81 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D83 3.13258 -0.00000 -0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 -0.00000 -0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 -0.00000 -0.00000 0.00000 0.00000 0.00187 D86 -3.13368 0.00000 -0.00000 0.00000 0.00000 -3.13368 D87 3.13831 -0.00000 -0.00000 0.00000 -0.00000 3.13831 D88 0.00276 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D89 -3.03091 -0.00000 -0.00001 0.00000 -0.00001 -3.03092 D90 0.11139 -0.00000 -0.00001 0.00000 -0.00000 0.11139 D91 0.11603 -0.00000 -0.00001 0.00000 -0.00001 0.11603 D92 -3.02485 -0.00000 -0.00001 0.00000 -0.00000 -3.02485 D93 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D96 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D98 -0.00211 0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D102 0.01327 0.00000 -0.00000 0.00000 0.00000 0.01327 D103 0.00514 0.00000 -0.00000 -0.00000 -0.00000 0.00514 D104 -3.12903 -0.00000 -0.00000 -0.00000 -0.00000 -3.12903 D105 3.13683 -0.00000 -0.00000 -0.00000 -0.00000 3.13683 D106 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D108 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D109 -0.00279 -0.00000 -0.00000 0.00000 0.00000 -0.00278 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D112 -0.00647 0.00000 0.00000 -0.00000 0.00000 -0.00647 D113 0.00066 -0.00000 -0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 -0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 0.00000 0.00000 -0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.094967D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743853 2.565065 2 9 0 -3.543914 -1.092365 1.743320 3 9 0 -7.012269 -1.094043 -1.394634 4 8 0 -0.864936 0.257808 -1.278716 5 7 0 -2.114323 2.041053 0.697248 6 7 0 1.541050 -1.028294 0.241964 7 7 0 -1.823929 2.732767 -0.429248 8 7 0 -3.466190 3.759440 0.714448 9 7 0 8.629792 0.991847 -1.645790 10 6 0 -1.554003 -0.222513 -0.148060 11 6 0 -0.891259 -1.574436 0.258634 12 6 0 -1.417095 0.803482 1.000058 13 6 0 -3.033842 -0.459031 -0.479762 14 6 0 -0.807074 -2.534111 -0.932194 15 6 0 0.474435 -1.400010 0.874072 16 6 0 -3.958614 -0.880196 0.471255 17 6 0 -3.520153 -0.263912 -1.771320 18 6 0 2.646796 -0.984824 1.067098 19 6 0 -5.295201 -1.101228 0.199464 20 6 0 -4.854837 -0.472622 -2.096973 21 6 0 -3.095956 2.667846 1.360317 22 6 0 2.403128 -1.339589 2.362628 23 6 0 -5.719292 -0.887640 -1.100499 24 6 0 3.942750 -0.568977 0.499850 25 6 0 -2.662280 3.750472 -0.374555 26 6 0 5.123744 -0.629180 1.248023 27 6 0 4.000745 -0.101155 -0.816914 28 6 0 6.329857 -0.228382 0.701851 29 6 0 5.202452 0.301285 -1.373857 30 6 0 6.374294 0.240261 -0.615002 31 6 0 7.622233 0.655993 -1.185720 32 1 0 -1.536914 -2.014342 1.022457 33 1 0 -0.359589 1.030082 1.142984 34 1 0 -1.830286 0.414712 1.928977 35 1 0 -0.148697 -2.126463 -1.698749 36 1 0 -1.794600 -2.698541 -1.367327 37 1 0 -0.410380 -3.498521 -0.607855 38 1 0 -1.055013 1.212091 -1.357875 39 1 0 -2.820814 0.053001 -2.534428 40 1 0 -5.976134 -1.427331 0.975006 41 1 0 -5.224471 -0.319209 -3.103413 42 1 0 -3.498433 2.302326 2.294170 43 1 0 3.089274 -1.380432 3.194720 44 1 0 -2.688775 4.508202 -1.144607 45 1 0 5.108291 -0.998725 2.266742 46 1 0 3.087349 -0.056660 -1.396359 47 1 0 7.239447 -0.279395 1.288847 48 1 0 5.237930 0.664137 -2.394562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417493 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623918 4.258238 6.295287 0.000000 5 N 5.099330 3.599487 6.180183 2.940301 0.000000 6 N 2.557119 5.302361 8.708733 3.123346 4.794781 7 N 5.968021 4.723349 6.518842 2.786878 1.353436 8 N 7.173879 4.960305 6.370180 4.795900 2.186479 9 N 9.346068 12.807386 15.782525 9.530132 11.046569 10 C 3.869307 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077867 6.358525 2.391915 3.841879 12 C 3.690905 2.944491 6.375039 2.407375 1.452379 13 C 5.021833 2.367145 4.131357 2.419988 2.912266 14 C 3.907867 4.089902 6.386869 2.813936 5.029524 15 C 1.747038 4.122785 7.828881 3.029318 4.309739 16 C 5.222606 1.354674 3.584980 3.732063 3.462106 17 C 6.261442 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228462 9.968430 4.402186 5.653405 19 C 6.520805 2.334647 2.342973 4.864077 4.498856 20 C 7.398284 4.104930 2.352436 4.137920 4.651521 21 C 5.973705 3.806118 6.089258 4.213103 1.340199 22 C 1.716439 5.984310 10.140365 5.146970 5.882992 23 C 7.482401 3.586292 1.341979 4.990851 4.980456 24 C 3.982000 7.607252 11.130013 5.192370 6.598436 25 C 7.103114 5.358706 6.590317 4.030714 2.090724 26 C 4.704288 8.694145 12.429101 6.560141 7.734541 27 C 4.972034 8.028647 11.072762 4.900711 6.654006 28 C 6.077263 9.966066 13.533548 7.478239 8.743828 29 C 6.288565 9.389247 12.294177 6.068289 7.800735 30 C 6.761106 10.281460 13.475468 7.269612 8.776188 31 C 8.190989 11.675567 14.740248 8.497013 10.013216 32 H 2.769559 2.323302 6.055476 3.302971 4.109184 33 H 3.307906 3.873642 7.430313 2.591605 2.073604 34 H 3.421692 2.289600 6.338428 3.353478 2.059811 35 H 4.373708 4.944158 6.947446 2.524712 5.193523 36 H 4.778746 3.913569 5.458867 3.100343 5.179618 37 H 3.806115 4.597461 7.070041 3.842744 5.940842 38 H 5.232151 4.595928 6.388153 0.976243 2.456185 39 H 6.478038 4.487078 4.492565 2.333285 3.859431 40 H 6.916147 2.572587 2.607652 5.834664 5.198117 41 H 8.356037 5.187761 2.591623 4.761094 5.448750 42 H 5.871220 3.439393 6.122878 4.886806 2.129362 43 H 2.452216 6.796228 11.098890 6.191222 6.709795 44 H 8.040926 6.359067 7.080978 4.627118 3.131971 45 H 4.434233 8.668528 12.661861 7.058937 7.991853 46 H 4.900542 7.409717 10.152755 3.966520 5.986734 47 H 6.776526 10.823509 14.525017 8.518332 9.655438 48 H 7.110699 9.865503 12.416055 6.217330 8.093876 6 7 8 9 10 6 N 0.000000 7 N 5.091089 0.000000 8 N 6.943925 2.249248 0.000000 9 N 7.608867 10.667290 12.631037 0.000000 10 C 3.221918 2.980873 4.500703 10.364726 0.000000 11 C 2.492925 4.460387 5.940393 10.043060 1.559592 12 C 3.561001 2.435276 3.608054 10.391147 1.545828 13 C 4.666325 3.413798 4.405515 11.811226 1.534891 14 C 3.026519 5.387667 7.027881 10.099310 2.552696 15 C 1.294373 4.905197 6.494145 8.864567 2.558479 16 C 5.506434 4.292002 4.672028 12.901721 2.568706 17 C 5.500306 3.695730 4.729621 12.215312 2.549987 18 C 1.380366 6.003909 7.746031 6.860264 4.438969 19 C 6.836772 5.210041 5.218868 14.201808 3.858688 20 C 6.832772 4.716166 5.267141 13.571421 3.841395 21 C 6.034401 2.196545 1.321286 12.220427 3.606521 22 C 2.310260 6.499743 7.947671 7.763657 4.817707 23 C 7.384752 5.360203 5.474107 14.481921 4.324253 24 C 2.458788 6.709644 8.583335 5.385936 5.545640 25 C 6.394113 1.319677 1.353617 11.693458 4.130881 26 C 3.742612 7.898487 9.660831 4.826412 6.834233 27 C 2.833886 6.489085 8.544260 4.828019 5.596188 28 C 4.876887 8.748257 10.576645 3.505721 7.929541 29 C 4.217170 7.494960 9.563745 3.506777 6.886699 30 C 5.069898 8.570761 10.535045 2.591270 7.955506 31 C 6.469613 9.701300 11.670267 1.157428 9.276412 32 H 3.324955 4.972410 6.095370 10.932458 2.140340 33 H 2.942988 2.741412 4.157404 9.412104 2.159262 34 H 4.036605 3.306757 3.916435 11.069114 2.190084 35 H 2.797782 5.294351 7.174478 9.316036 2.829231 36 H 4.062770 5.511801 6.988098 11.061847 2.770417 37 H 3.260720 6.392102 7.985265 10.147188 3.500217 38 H 3.783959 1.940628 4.073977 9.691587 1.941836 39 H 5.282368 3.550592 4.970855 11.523345 2.715781 40 H 7.563375 6.043107 5.768041 15.035095 4.718910 41 H 7.580675 5.294280 5.856876 13.992289 4.713363 42 H 6.379731 3.225871 2.149358 12.819301 4.014985 43 H 3.352576 7.361461 8.691613 7.730174 5.837377 44 H 7.103998 2.100444 2.149675 11.862795 4.965931 45 H 4.101928 8.321543 9.928317 5.627722 7.128811 46 H 2.453409 5.730345 7.871912 5.646261 4.809148 47 H 5.841964 9.704110 11.456561 3.487292 8.910258 48 H 4.845876 7.616532 9.747233 3.488951 7.208556 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531710 3.904517 3.077198 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825873 4.481561 17 C 3.570612 3.639055 1.393805 3.635758 4.923977 18 C 3.676831 4.440467 5.910913 4.280967 2.220089 19 C 4.429688 4.394153 2.446938 4.845316 5.816619 20 C 4.740552 4.799803 2.435483 4.689438 6.171571 21 C 4.906257 2.534603 3.628651 6.128209 5.434296 22 C 3.915983 4.587314 6.198000 4.752697 2.437069 23 C 5.062493 5.077512 2.789383 5.183539 6.521020 24 C 4.943356 5.555339 7.045890 5.336041 3.586066 25 C 5.647308 3.482068 4.227179 6.576377 6.158369 26 C 6.168684 6.700491 8.340288 6.599751 4.727589 27 C 5.221021 5.785564 7.051749 5.389591 4.120840 28 C 7.358859 7.821057 9.440777 7.676084 5.973972 29 C 6.581540 7.050254 8.319497 6.659500 5.504702 30 C 7.539537 7.976928 9.435058 7.705180 6.302077 31 C 8.918549 9.301012 10.737486 9.016333 7.717572 32 H 1.092618 2.820459 2.629914 2.150229 2.108304 33 H 2.801475 1.090914 3.464447 4.148503 2.583264 34 H 2.761979 1.088466 2.830900 4.234243 3.117335 35 H 2.165059 4.180547 3.548285 1.089608 2.745075 36 H 2.173335 4.243959 2.709040 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717122 38 H 3.225624 2.420313 2.734867 3.778453 3.760833 39 H 3.764695 3.876370 2.128195 3.649034 4.958606 40 H 5.137197 5.075627 3.422139 5.619747 6.451416 41 H 5.626339 5.709205 3.420811 5.397535 7.033210 42 H 5.096082 2.872843 3.941527 6.406556 5.613167 43 H 4.950038 5.467484 7.200232 5.791711 3.496165 44 H 6.496048 4.465614 5.023395 7.292468 6.999137 45 H 6.352837 6.887169 8.609814 6.897981 4.855222 46 H 4.568584 5.174232 6.202502 4.638938 3.713054 47 H 8.297400 8.728788 10.425964 8.646576 6.869732 48 H 7.043977 7.472097 8.564473 6.993525 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633055 6.826975 0.000000 19 C 1.381734 2.781346 7.990097 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758086 4.310719 6.812282 4.515548 4.990897 22 C 6.652826 7.302867 1.365149 8.000022 8.562577 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907542 7.806805 1.474515 9.258145 9.173348 25 C 4.882515 4.336148 7.258628 5.549843 5.060489 26 C 9.118970 9.163341 2.508882 10.482210 10.525473 27 C 8.100474 7.582960 2.482649 9.404668 8.955326 28 C 10.311676 10.155812 3.777637 11.668599 11.532148 29 C 9.419420 8.749929 3.760812 10.707152 10.112907 30 C 10.450089 9.974534 4.269019 11.774551 11.348912 31 C 11.799214 11.195620 5.702844 13.109792 12.561108 32 H 2.730337 3.847393 4.308751 3.954214 4.807947 33 H 4.129571 4.489627 3.619939 5.458294 5.741314 34 H 2.886437 4.124122 4.769256 4.158717 5.113075 35 H 4.558242 3.852412 4.094878 5.580396 5.004151 36 H 3.371901 3.011339 5.346892 4.154569 3.853849 37 H 4.539832 4.635411 4.297728 5.500932 5.579134 38 H 4.019238 2.902833 4.940680 5.075031 4.221751 39 H 3.346577 1.082517 6.628939 3.863807 2.145902 40 H 2.150235 3.863638 8.634768 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696381 4.807729 7.076362 4.381820 5.368641 43 H 7.572333 8.342223 2.208861 8.907801 9.588275 44 H 5.767003 4.884366 7.970777 6.329746 5.514293 45 H 9.243733 9.554891 2.738302 10.607393 10.889569 46 H 7.335652 6.621376 2.669118 8.596796 7.983871 47 H 11.243931 11.186324 4.651800 12.608710 12.560765 48 H 9.755732 8.829141 4.627757 10.990557 10.160941 21 22 23 24 25 21 C 0.000000 22 C 6.877796 0.000000 23 C 5.057567 8.841448 0.000000 24 C 7.794922 2.536577 9.798863 0.000000 25 C 2.090439 7.685001 5.602178 7.940318 0.000000 26 C 8.857001 3.024695 11.097468 1.399334 9.079443 27 C 7.922807 3.767704 9.755927 1.398602 7.708866 28 C 9.882695 4.405924 12.201027 2.419729 9.891837 29 C 9.052066 4.948738 10.989666 2.419707 8.645780 30 C 9.974001 5.208874 12.155767 2.794667 9.697374 31 C 11.198636 6.619077 13.430799 4.228510 10.770561 32 H 4.946478 4.216074 4.823762 5.691126 6.037480 33 H 3.196437 3.838682 6.118601 4.634731 3.873736 34 H 2.646112 4.602979 5.098844 6.028100 4.138329 35 H 6.405437 4.860634 5.737954 4.898932 6.527630 36 H 6.158870 5.777563 4.330562 6.398326 6.582418 37 H 7.007860 4.626076 5.936661 5.362739 7.594299 38 H 3.697735 5.684360 5.121583 5.621475 3.161266 39 H 4.699166 7.294521 3.367809 7.439052 4.285029 40 H 5.021390 8.493834 2.159851 9.967287 6.293853 41 H 5.777366 9.439229 2.140006 9.853113 5.529357 42 H 1.080589 6.935175 5.160608 8.175278 3.149344 43 H 7.616473 1.079278 9.812369 2.940953 8.493896 44 H 3.134861 8.510278 6.188787 8.512292 1.080665 45 H 9.031889 2.728240 11.339630 2.159879 9.482251 46 H 7.297634 4.030391 8.850705 2.142379 6.971124 47 H 10.747646 5.066262 13.191204 3.402144 10.819008 48 H 9.357758 5.889133 11.141963 3.402306 8.718900 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433843 32 H 6.806903 6.140785 8.073322 7.518212 8.387593 33 H 5.729846 4.912577 6.821072 6.148328 7.004250 34 H 7.064839 6.465830 8.276916 7.770520 8.591705 35 H 6.222857 4.700784 7.165001 5.885092 7.023197 36 H 7.680221 6.374590 8.740136 7.612998 8.713976 37 H 6.504147 5.571699 7.605257 6.821229 7.746634 38 H 6.953993 5.251470 7.800880 6.323424 7.529336 39 H 8.825435 7.036141 9.710172 8.110571 9.395172 40 H 11.131886 10.222908 12.367275 11.552751 12.563521 41 H 11.230167 9.506853 12.165146 10.587592 11.875881 42 H 9.166793 8.467185 10.273034 9.652149 10.496958 43 H 2.914289 4.308194 4.247705 5.307126 5.285072 44 H 9.651571 8.130389 10.352794 8.945511 10.031700 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322998 3.266364 0.000000 34 H 9.955384 2.609243 1.777474 0.000000 35 H 8.269982 3.056907 4.252493 4.737690 0.000000 36 H 9.998131 2.499119 4.718426 4.534229 1.773728 37 H 9.061831 2.475840 4.855539 4.874940 1.772307 38 H 8.696751 4.038326 2.602121 3.469907 3.476139 39 H 10.547030 4.309726 4.531630 4.586280 3.548046 40 H 13.925680 4.478114 6.132917 4.635864 6.449556 41 H 13.025605 5.787431 6.596935 6.114252 5.568010 42 H 11.768145 4.909015 3.577174 2.545421 6.839466 43 H 6.624424 5.149969 4.681330 5.387645 5.914985 44 H 11.007183 6.968969 4.770272 5.190431 7.125857 45 H 4.580119 6.836554 5.939411 7.089128 6.680781 46 H 4.595369 5.573778 4.417086 5.955097 3.853247 47 H 2.673005 8.950169 7.712416 9.118751 8.180590 48 H 2.673250 8.046663 6.631770 8.289444 6.106337 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979964 4.813309 0.000000 39 H 3.160099 4.704805 2.417813 0.000000 40 H 4.958601 6.145966 6.051968 4.946065 0.000000 41 H 4.520977 6.285802 4.772438 2.497970 4.292602 42 H 6.427929 7.183846 4.527289 5.369729 4.667926 43 H 6.811894 5.585110 6.680000 8.355058 9.333325 44 H 7.265417 8.341870 3.684971 4.668817 7.108448 45 H 7.984093 6.705820 7.484108 9.328883 11.167666 46 H 5.551018 4.970136 4.332478 6.017774 9.468307 47 H 9.722218 8.513525 8.833331 10.767394 13.269056 48 H 7.862525 7.240404 6.401258 8.083094 11.894682 41 42 43 44 45 41 H 0.000000 42 H 6.243841 0.000000 43 H 10.483846 7.600761 0.000000 44 H 5.794012 4.164927 9.321567 0.000000 45 H 11.664745 9.218101 2.254611 10.136951 0.000000 46 H 8.489365 7.909319 4.778115 7.366474 4.288357 47 H 13.215249 11.089546 4.697720 11.287709 2.452660 48 H 10.532392 10.049473 6.327484 8.897858 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747186 0.0627369 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4857189945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 433. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1626 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 433. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002518 -0.000001882 2 9 0.000000382 -0.000002021 -0.000000360 3 9 -0.000000246 0.000001173 0.000000313 4 8 -0.000000263 0.000001310 0.000000536 5 7 0.000000035 -0.000000860 0.000002722 6 7 0.000000083 -0.000000086 -0.000001326 7 7 -0.000000067 0.000000434 0.000003569 8 7 -0.000000157 -0.000000956 0.000004721 9 7 -0.000000269 0.000002074 -0.000000620 10 6 -0.000000037 0.000000098 0.000000182 11 6 0.000000118 -0.000000357 -0.000001416 12 6 0.000000171 -0.000001091 0.000001225 13 6 -0.000000107 0.000000359 0.000000204 14 6 -0.000000087 0.000000927 -0.000002464 15 6 0.000000221 -0.000001107 -0.000001484 16 6 0.000000131 -0.000000668 -0.000000118 17 6 -0.000000322 0.000001740 0.000000556 18 6 0.000000240 -0.000001025 -0.000001444 19 6 0.000000109 -0.000000457 -0.000000019 20 6 -0.000000400 0.000002016 0.000000554 21 6 0.000000237 -0.000001700 0.000003479 22 6 0.000000539 -0.000002585 -0.000001822 23 6 -0.000000159 0.000000909 0.000000300 24 6 0.000000109 -0.000000364 -0.000001300 25 6 -0.000000241 0.000000299 0.000004577 26 6 0.000000327 -0.000001138 -0.000001589 27 6 -0.000000137 0.000001035 -0.000000836 28 6 0.000000171 -0.000000477 -0.000001544 29 6 -0.000000149 0.000001644 -0.000000549 30 6 -0.000000048 0.000000906 -0.000000951 31 6 -0.000000575 0.000001469 -0.000000572 32 1 0.000000295 -0.000001171 -0.000001743 33 1 0.000000194 -0.000001277 0.000001271 34 1 0.000000374 -0.000002152 0.000000881 35 1 -0.000000255 0.000001783 -0.000002143 36 1 -0.000000153 0.000001362 -0.000002425 37 1 0.000000021 0.000000610 -0.000003552 38 1 -0.000000309 0.000001369 0.000001597 39 1 -0.000000507 0.000002584 0.000000719 40 1 0.000000252 -0.000001310 -0.000000245 41 1 -0.000000608 0.000003078 0.000000787 42 1 0.000000335 -0.000002616 0.000003209 43 1 0.000000688 -0.000003321 -0.000002006 44 1 -0.000000404 0.000001114 0.000005430 45 1 0.000000485 -0.000002239 -0.000001976 46 1 -0.000000291 0.000001600 -0.000000578 47 1 0.000000241 -0.000001122 -0.000001651 48 1 -0.000000516 0.000002727 -0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005430 RMS 0.000001480 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 0.000000073 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 34 DE= 8.19D-12 DEPred=-1.09D-11 R=-7.48D-01 Trust test=-7.48D-01 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00123 0.00200 0.00308 0.00388 0.00560 Eigenvalues --- 0.00712 0.01011 0.01285 0.01525 0.01563 Eigenvalues --- 0.01758 0.01830 0.01995 0.02100 0.02119 Eigenvalues --- 0.02173 0.02183 0.02192 0.02213 0.02219 Eigenvalues --- 0.02225 0.02231 0.02238 0.02252 0.02268 Eigenvalues --- 0.02275 0.02303 0.02312 0.02326 0.02492 Eigenvalues --- 0.02516 0.02540 0.02827 0.02963 0.03926 Eigenvalues --- 0.04885 0.04926 0.05404 0.05584 0.05672 Eigenvalues --- 0.05735 0.05872 0.06331 0.06693 0.07335 Eigenvalues --- 0.07540 0.08116 0.08544 0.09358 0.12651 Eigenvalues --- 0.14527 0.15183 0.15481 0.15968 0.15990 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16010 Eigenvalues --- 0.16020 0.16101 0.16109 0.16713 0.16937 Eigenvalues --- 0.17758 0.19246 0.20381 0.21865 0.22008 Eigenvalues --- 0.22684 0.22820 0.23118 0.23707 0.23978 Eigenvalues --- 0.24137 0.24563 0.24843 0.24858 0.25010 Eigenvalues --- 0.25136 0.25836 0.25955 0.26799 0.27251 Eigenvalues --- 0.27773 0.28515 0.29442 0.30097 0.31300 Eigenvalues --- 0.32096 0.32709 0.33882 0.34570 0.34671 Eigenvalues --- 0.34750 0.34801 0.34891 0.34982 0.35167 Eigenvalues --- 0.35502 0.35523 0.35533 0.35577 0.35625 Eigenvalues --- 0.35708 0.35760 0.35806 0.36029 0.36189 Eigenvalues --- 0.36346 0.40494 0.42168 0.42647 0.42886 Eigenvalues --- 0.43154 0.43279 0.44858 0.45605 0.46240 Eigenvalues --- 0.46882 0.47112 0.47477 0.47868 0.48131 Eigenvalues --- 0.48261 0.49241 0.50310 0.50461 0.52207 Eigenvalues --- 0.52927 0.53496 0.55320 0.56248 0.61656 Eigenvalues --- 0.63876 0.67284 1.29619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.30895802D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45973 0.54027 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 0.00000 2.49383 R13 2.49687 0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 -0.00000 0.00000 -0.00000 2.57976 R33 2.78643 0.00000 -0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 -0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 -0.00000 0.00000 -0.00000 2.64298 R42 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 -0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 0.00000 -0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 0.00000 -0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 -0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 -0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 0.00000 -0.00000 0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 -0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 -0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 -0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 -0.00000 0.00000 1.87553 A24 1.89761 0.00000 -0.00000 0.00000 0.00000 1.89761 A25 1.94246 -0.00000 0.00000 0.00000 0.00000 1.94247 A26 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 -0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 -0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 -0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 0.00000 -0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 -0.00000 -0.00000 -0.00000 1.89018 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.547352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747308 -1.743824 2.565072 2 9 0 -3.543921 -1.092377 1.743310 3 9 0 -7.012254 -1.094056 -1.394669 4 8 0 -0.864931 0.257837 -1.278696 5 7 0 -2.114347 2.041055 0.697275 6 7 0 1.541056 -1.028281 0.241966 7 7 0 -1.823944 2.732787 -0.429207 8 7 0 -3.466247 3.759416 0.714468 9 7 0 8.629811 0.991778 -1.645822 10 6 0 -1.554003 -0.222498 -0.148049 11 6 0 -0.891253 -1.574420 0.258638 12 6 0 -1.417110 0.803488 1.000079 13 6 0 -3.033839 -0.459023 -0.479763 14 6 0 -0.807065 -2.534090 -0.932194 15 6 0 0.474440 -1.399991 0.874076 16 6 0 -3.958614 -0.880201 0.471243 17 6 0 -3.520142 -0.263896 -1.771323 18 6 0 2.646803 -0.984810 1.067099 19 6 0 -5.295197 -1.101242 0.199441 20 6 0 -4.854822 -0.472613 -2.096987 21 6 0 -3.096006 2.667821 1.360332 22 6 0 2.403133 -1.339568 2.362631 23 6 0 -5.719281 -0.887646 -1.100522 24 6 0 3.942759 -0.568976 0.499846 25 6 0 -2.662315 3.750475 -0.374519 26 6 0 5.123747 -0.629141 1.248031 27 6 0 4.000762 -0.101205 -0.816936 28 6 0 6.329862 -0.228361 0.701851 29 6 0 5.202471 0.301217 -1.373886 30 6 0 6.374307 0.240228 -0.615021 31 6 0 7.622249 0.655941 -1.185746 32 1 0 -1.536907 -2.014332 1.022459 33 1 0 -0.359607 1.030096 1.143011 34 1 0 -1.830302 0.414707 1.928992 35 1 0 -0.148692 -2.126434 -1.698749 36 1 0 -1.794590 -2.698526 -1.367325 37 1 0 -0.410362 -3.498498 -0.607859 38 1 0 -1.055014 1.212119 -1.357848 39 1 0 -2.820800 0.053029 -2.534424 40 1 0 -5.976134 -1.427355 0.974976 41 1 0 -5.224450 -0.319195 -3.103428 42 1 0 -3.498494 2.302283 2.294171 43 1 0 3.089280 -1.380414 3.194722 44 1 0 -2.688809 4.508214 -1.144562 45 1 0 5.108288 -0.998642 2.266766 46 1 0 3.087370 -0.056738 -1.396390 47 1 0 7.239448 -0.279345 1.288856 48 1 0 5.237956 0.664027 -2.394606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417502 0.000000 3 F 8.735705 4.677205 0.000000 4 O 4.623907 4.258238 6.295287 0.000000 5 N 5.099318 3.599482 6.180181 2.940301 0.000000 6 N 2.557119 5.302371 8.708732 3.123345 4.794799 7 N 5.968005 4.723350 6.518849 2.786882 1.353436 8 N 7.173871 4.960287 6.370150 4.795894 2.186479 9 N 9.346069 12.807408 15.782522 9.530141 11.046630 10 C 3.869302 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077868 6.358524 2.391915 3.841878 12 C 3.690895 2.944491 6.375040 2.407375 1.452379 13 C 5.021832 2.367145 4.131357 2.419988 2.912263 14 C 3.907872 4.089895 6.386858 2.813942 5.029524 15 C 1.747039 4.122793 7.828881 3.029313 4.309742 16 C 5.222611 1.354674 3.584979 3.732063 3.462102 17 C 6.261440 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228475 9.968431 4.402182 5.653422 19 C 6.520812 2.334647 2.342973 4.864077 4.498853 20 C 7.398286 4.104930 2.352436 4.137920 4.651519 21 C 5.973698 3.806099 6.089232 4.213097 1.340199 22 C 1.716439 5.984323 10.140370 5.146962 5.882998 23 C 7.482406 3.586292 1.341978 4.990851 4.980453 24 C 3.982000 7.607268 11.130013 5.192371 6.598467 25 C 7.103101 5.358698 6.590308 4.030713 2.090724 26 C 4.704289 8.694157 12.429101 6.560134 7.734552 27 C 4.972035 8.028669 11.072762 4.900725 6.654072 28 C 6.077263 9.966081 13.533547 7.478236 8.743852 29 C 6.288566 9.389271 12.294175 6.068304 7.800806 30 C 6.761107 10.281480 13.475466 7.269618 8.776238 31 C 8.190990 11.675588 14.740245 8.497021 10.013272 32 H 2.769560 2.323303 6.055481 3.302971 4.109178 33 H 3.307891 3.873643 7.430313 2.591603 2.073604 34 H 3.421685 2.289601 6.338432 3.353478 2.059810 35 H 4.373714 4.944151 6.947428 2.524716 5.193525 36 H 4.778749 3.913556 5.458854 3.100355 5.179618 37 H 3.806123 4.597457 7.070035 3.842748 5.940841 38 H 5.232137 4.595927 6.388154 0.976243 2.456186 39 H 6.478034 4.487078 4.492564 2.333285 3.859430 40 H 6.916157 2.572587 2.607652 5.834664 5.198114 41 H 8.356037 5.187761 2.591623 4.761094 5.448749 42 H 5.871218 3.439364 6.122840 4.886798 2.129362 43 H 2.452215 6.796243 11.098896 6.191213 6.709801 44 H 8.040912 6.359060 7.080972 4.627119 3.131971 45 H 4.434234 8.668537 12.661863 7.058923 7.991842 46 H 4.900543 7.409743 10.152755 3.966547 5.986821 47 H 6.776526 10.823521 14.525016 8.518325 9.655450 48 H 7.110700 9.865529 12.416053 6.217353 8.093966 6 7 8 9 10 6 N 0.000000 7 N 5.091103 0.000000 8 N 6.943945 2.249249 0.000000 9 N 7.608866 10.667346 12.631129 0.000000 10 C 3.221923 2.980876 4.500694 10.364742 0.000000 11 C 2.492924 4.460390 5.940386 10.043058 1.559592 12 C 3.561019 2.435276 3.608053 10.391192 1.545828 13 C 4.666327 3.413803 4.405496 11.811234 1.534891 14 C 3.026513 5.387674 7.027871 10.099290 2.552697 15 C 1.294373 4.905198 6.494149 8.864566 2.558479 16 C 5.506439 4.292006 4.672005 12.901734 2.568706 17 C 5.500303 3.695737 4.729599 12.215311 2.549987 18 C 1.380366 6.003919 7.746058 6.860265 4.438973 19 C 6.836775 5.210045 5.218841 14.201817 3.858688 20 C 6.832768 4.716174 5.267114 13.571416 3.841395 21 C 6.034422 2.196545 1.321286 12.220510 3.606512 22 C 2.310259 6.499740 7.947686 7.763659 4.817707 23 C 7.384751 5.360210 5.474079 14.481922 4.324253 24 C 2.458788 6.709668 8.583379 5.385937 5.545648 25 C 6.394129 1.319677 1.353617 11.693534 4.130879 26 C 3.742614 7.898488 9.660855 4.826412 6.834234 27 C 2.833884 6.489148 8.544344 4.828019 5.596208 28 C 4.876888 8.748271 10.576685 3.505720 7.929546 29 C 4.217168 7.495029 9.563840 3.506777 6.886719 30 C 5.069898 8.570805 10.535119 2.591270 7.955519 31 C 6.469612 9.701351 11.670352 1.157428 9.276426 32 H 3.324954 4.972410 6.095357 10.932456 2.140339 33 H 2.943011 2.741407 4.157409 9.412157 2.159262 34 H 4.036623 3.306757 3.916435 11.069159 2.190085 35 H 2.797778 5.294359 7.174470 9.316017 2.829230 36 H 4.062766 5.511813 6.988083 11.061829 2.770420 37 H 3.260707 6.392108 7.985255 10.147152 3.500217 38 H 3.783963 1.940633 4.073973 9.691611 1.941836 39 H 5.282362 3.550600 4.970836 11.523340 2.715782 40 H 7.563379 6.043111 5.768015 15.035107 4.718910 41 H 7.580669 5.294288 5.856849 13.992278 4.713363 42 H 6.379754 3.225871 2.149358 12.819390 4.014972 43 H 3.352576 7.361457 8.691631 7.730178 5.837377 44 H 7.104012 2.100444 2.149675 11.862873 4.965930 45 H 4.101932 8.321520 9.928313 5.627721 7.128806 46 H 2.453404 5.730436 7.872016 5.646261 4.809176 47 H 5.841966 9.704111 11.456589 3.487292 8.910259 48 H 4.845873 7.616626 9.747355 3.488952 7.208582 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531709 3.904518 3.077194 0.000000 15 C 1.508080 2.906743 3.876380 2.488181 0.000000 16 C 3.152118 3.094143 1.391766 3.825866 4.481565 17 C 3.570612 3.639055 1.393805 3.635754 4.923975 18 C 3.676831 4.440483 5.910916 4.280963 2.220089 19 C 4.429687 4.394153 2.446938 4.845306 5.816622 20 C 4.740551 4.799804 2.435483 4.689432 6.171570 21 C 4.906249 2.534603 3.628632 6.128198 5.434300 22 C 3.915983 4.587319 6.198002 4.752697 2.437069 23 C 5.062493 5.077513 2.789384 5.183530 6.521021 24 C 4.943356 5.555365 7.045895 5.336032 3.586066 25 C 5.647306 3.482067 4.227172 6.576376 6.158370 26 C 6.168686 6.700501 8.340289 6.599753 4.727591 27 C 5.221018 5.785615 7.051760 5.389565 4.120839 28 C 7.358860 7.821076 9.440779 7.676081 5.973973 29 C 6.581537 7.050308 8.319509 6.659473 5.504700 30 C 7.539535 7.976966 9.435065 7.705164 6.302076 31 C 8.918547 9.301054 10.737494 9.016314 7.717571 32 H 1.092618 2.820454 2.629917 2.150230 2.108304 33 H 2.801476 1.090914 3.464446 4.148508 2.583269 34 H 2.761978 1.088466 2.830902 4.234242 3.117340 35 H 2.165059 4.180550 3.548275 1.089608 2.745076 36 H 2.173335 4.243959 2.709036 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717120 38 H 3.225624 2.420312 2.734867 3.778458 3.760829 39 H 3.764696 3.876370 2.128195 3.649035 4.958603 40 H 5.137196 5.075627 3.422139 5.619736 6.451421 41 H 5.626338 5.709206 3.420811 5.397529 7.033207 42 H 5.096070 2.872842 3.941500 6.406538 5.613172 43 H 4.950038 5.467489 7.200235 5.791710 3.496165 44 H 6.496047 4.465613 5.023391 7.292470 6.999138 45 H 6.352842 6.887161 8.609811 6.897996 4.855226 46 H 4.568579 5.174300 6.202518 4.638898 3.713051 47 H 8.297402 8.728798 10.425964 8.646578 6.869733 48 H 7.043972 7.472164 8.564488 6.993488 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633063 6.826973 0.000000 19 C 1.381734 2.781346 7.990104 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758063 4.310699 6.812309 4.515523 4.990873 22 C 6.652834 7.302865 1.365149 8.000031 8.562577 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907552 7.806802 1.474515 9.258152 9.173345 25 C 4.882507 4.336140 7.258645 5.549834 5.060480 26 C 9.118976 9.163336 2.508882 10.482215 10.525469 27 C 8.100488 7.582962 2.482649 9.404677 8.955325 28 C 10.311684 10.155808 3.777638 11.668605 11.532143 29 C 9.419434 8.749931 3.760813 10.707161 10.112904 30 C 10.450100 9.974532 4.269020 11.774559 11.348908 31 C 11.799227 11.195619 5.702845 13.109800 12.561103 32 H 2.730340 3.847397 4.308751 3.954218 4.807952 33 H 4.129572 4.489626 3.619959 5.458295 5.741314 34 H 2.886439 4.124124 4.769274 4.158720 5.113078 35 H 4.558231 3.852400 4.094876 5.580382 5.004136 36 H 3.371889 3.011339 5.346888 4.154554 3.853844 37 H 4.539828 4.635410 4.297717 5.500926 5.579131 38 H 4.019238 2.902833 4.940679 5.075031 4.221752 39 H 3.346577 1.082517 6.628933 3.863807 2.145902 40 H 2.150235 3.863638 8.634777 1.082349 3.406734 41 H 3.833451 2.163846 8.932691 3.394930 1.083091 42 H 3.696347 4.807701 7.076394 4.381782 5.368607 43 H 7.572342 8.342222 2.208862 8.907812 9.588276 44 H 5.766998 4.884361 7.970791 6.329740 5.514288 45 H 9.243736 9.554885 2.738303 10.607397 10.889565 46 H 7.335669 6.621382 2.669118 8.596807 7.983871 47 H 11.243937 11.186318 4.651800 12.608715 12.560759 48 H 9.755749 8.829144 4.627757 10.990567 10.160939 21 22 23 24 25 21 C 0.000000 22 C 6.877813 0.000000 23 C 5.057541 8.841453 0.000000 24 C 7.794966 2.536578 9.798864 0.000000 25 C 2.090439 7.685005 5.602169 7.940351 0.000000 26 C 8.857026 3.024695 11.097468 1.399334 9.079454 27 C 7.922885 3.767706 9.755929 1.398602 7.708941 28 C 9.882735 4.405925 12.201027 2.419729 9.891863 29 C 9.052154 4.948740 10.989668 2.419707 8.645865 30 C 9.974069 5.208876 12.155768 2.794668 9.697434 31 C 11.198713 6.619079 13.430799 4.228510 10.770631 32 H 4.946464 4.216074 4.823767 5.691126 6.037474 33 H 3.196444 3.838686 6.118602 4.634764 3.873736 34 H 2.646111 4.602988 5.098847 6.028127 4.138328 35 H 6.405429 4.860636 5.737938 4.898925 6.527630 36 H 6.158853 5.777562 4.330550 6.398319 6.582418 37 H 7.007849 4.626073 5.936656 5.362721 7.594298 38 H 3.697731 5.684352 5.121584 5.621482 3.161266 39 H 4.699149 7.294515 3.367809 7.439046 4.285023 40 H 5.021365 8.493846 2.159850 9.967296 6.293843 41 H 5.777343 9.439227 2.140006 9.853106 5.529349 42 H 1.080589 6.935198 5.160570 8.175327 3.149344 43 H 7.616492 1.079278 9.812375 2.940954 8.493901 44 H 3.134861 8.510279 6.188781 8.512322 1.080665 45 H 9.031889 2.728238 11.339630 2.159879 9.482235 46 H 7.297730 4.030393 8.850709 2.142379 6.971224 47 H 10.747675 5.066262 13.191203 3.402144 10.819020 48 H 9.357866 5.889135 11.141965 3.402306 8.719014 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140782 8.073323 7.518208 8.387591 33 H 5.729858 4.912642 6.821094 6.148394 7.004296 34 H 7.064852 6.465879 8.276937 7.770572 8.591743 35 H 6.222862 4.700757 7.165000 5.885064 7.023182 36 H 7.680224 6.374567 8.740134 7.612974 8.713962 37 H 6.504145 5.571654 7.605246 6.821183 7.746604 38 H 6.953987 5.251502 7.800881 6.323458 7.529354 39 H 8.825426 7.036139 9.710163 8.110569 9.395166 40 H 11.131894 10.222919 12.367285 11.552763 12.563531 41 H 11.230158 9.506845 12.165136 10.587583 11.875871 42 H 9.166826 8.467265 10.273082 9.652238 10.497031 43 H 2.914288 4.308198 4.247706 5.307131 5.285075 44 H 9.651578 8.130464 10.352817 8.945598 10.031759 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323048 3.266360 0.000000 34 H 9.955426 2.609236 1.777474 0.000000 35 H 8.269965 3.056907 4.252501 4.737691 0.000000 36 H 9.998114 2.499118 4.718430 4.534225 1.773728 37 H 9.061797 2.475842 4.855542 4.874938 1.772307 38 H 8.696773 4.038325 2.602119 3.469907 3.476143 39 H 10.547024 4.309731 4.531629 4.586281 3.548037 40 H 13.925691 4.478117 6.132918 4.635867 6.449542 41 H 13.025593 5.787436 6.596934 6.114254 5.567994 42 H 11.768228 4.908995 3.577183 2.545420 6.839453 43 H 6.624428 5.149969 4.681334 5.387654 5.914987 44 H 11.007253 6.968965 4.770271 5.190431 7.125860 45 H 4.580118 6.836559 5.939401 7.089124 6.680799 46 H 4.595369 5.573772 4.417172 5.955159 3.853201 47 H 2.673005 8.950171 7.712428 9.118764 8.180595 48 H 2.673250 8.046658 6.631851 8.289507 6.106297 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979976 4.813313 0.000000 39 H 3.160107 4.704806 2.417813 0.000000 40 H 4.958584 6.145959 6.051968 4.946065 0.000000 41 H 4.520974 6.285800 4.772439 2.497970 4.292602 42 H 6.427902 7.183829 4.527283 5.369706 4.667888 43 H 6.811893 5.585106 6.679992 8.355053 9.333338 44 H 7.265422 8.341871 3.684972 4.668813 7.108441 45 H 7.984106 6.705838 7.484089 9.328873 11.167674 46 H 5.550984 4.970073 4.332531 6.017776 9.468319 47 H 9.722221 8.513523 8.833324 10.767383 13.269064 48 H 7.862491 7.240343 6.401308 8.083094 11.894695 41 42 43 44 45 41 H 0.000000 42 H 6.243809 0.000000 43 H 10.483844 7.600790 0.000000 44 H 5.794006 4.164927 9.321569 0.000000 45 H 11.664739 9.218110 2.254605 10.136931 0.000000 46 H 8.489359 7.909413 4.778119 7.366576 4.288357 47 H 13.215238 11.089583 4.697720 11.287716 2.452659 48 H 10.532383 10.049580 6.327490 8.897976 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747192 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4852780853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3207 645. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3159 599. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000532 -0.000002773 -0.000002005 2 9 0.000000372 -0.000002014 -0.000000401 3 9 -0.000000276 0.000001176 0.000000316 4 8 -0.000000303 0.000001268 0.000000439 5 7 0.000000044 -0.000001001 0.000002808 6 7 0.000000226 -0.000000241 -0.000001316 7 7 -0.000000248 0.000000346 0.000003249 8 7 0.000000116 -0.000000842 0.000004671 9 7 -0.000000337 0.000002106 -0.000000589 10 6 0.000000039 0.000000051 0.000000269 11 6 0.000000090 -0.000000295 -0.000001378 12 6 0.000000149 -0.000001109 0.000001189 13 6 -0.000000130 0.000000399 0.000000084 14 6 -0.000000068 0.000000923 -0.000002507 15 6 0.000000221 -0.000000963 -0.000001352 16 6 0.000000110 -0.000000726 0.000000089 17 6 -0.000000365 0.000001728 0.000000500 18 6 0.000000138 -0.000001126 -0.000001549 19 6 0.000000091 -0.000000436 -0.000000019 20 6 -0.000000443 0.000002011 0.000000585 21 6 0.000000246 -0.000001665 0.000003579 22 6 0.000000581 -0.000002370 -0.000001753 23 6 -0.000000073 0.000000970 0.000000213 24 6 0.000000120 -0.000000396 -0.000001314 25 6 -0.000000349 0.000000390 0.000004701 26 6 0.000000353 -0.000001149 -0.000001582 27 6 -0.000000179 0.000001047 -0.000000883 28 6 0.000000127 -0.000000544 -0.000001339 29 6 -0.000000299 0.000001634 -0.000000578 30 6 -0.000000084 0.000000927 -0.000000985 31 6 -0.000000352 0.000001505 -0.000000650 32 1 0.000000319 -0.000001203 -0.000001777 33 1 0.000000153 -0.000001215 0.000001291 34 1 0.000000348 -0.000002184 0.000000909 35 1 -0.000000250 0.000001792 -0.000002134 36 1 -0.000000163 0.000001379 -0.000002412 37 1 0.000000003 0.000000631 -0.000003547 38 1 -0.000000263 0.000001410 0.000001621 39 1 -0.000000476 0.000002548 0.000000732 40 1 0.000000256 -0.000001306 -0.000000229 41 1 -0.000000610 0.000003077 0.000000792 42 1 0.000000346 -0.000002583 0.000003273 43 1 0.000000704 -0.000003262 -0.000001995 44 1 -0.000000397 0.000001080 0.000005421 45 1 0.000000477 -0.000002243 -0.000001988 46 1 -0.000000244 0.000001596 -0.000000565 47 1 0.000000267 -0.000001106 -0.000001634 48 1 -0.000000519 0.000002758 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005421 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000037 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 DE= -2.82D-11 DEPred=-2.55D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00118 0.00276 0.00292 0.00380 0.00527 Eigenvalues --- 0.00699 0.01010 0.01260 0.01526 0.01563 Eigenvalues --- 0.01803 0.01831 0.01999 0.02107 0.02120 Eigenvalues --- 0.02173 0.02182 0.02198 0.02211 0.02219 Eigenvalues --- 0.02225 0.02235 0.02239 0.02255 0.02267 Eigenvalues --- 0.02275 0.02303 0.02312 0.02327 0.02490 Eigenvalues --- 0.02514 0.02536 0.02811 0.02951 0.03935 Eigenvalues --- 0.04876 0.04921 0.05410 0.05584 0.05671 Eigenvalues --- 0.05747 0.05866 0.06319 0.06680 0.07331 Eigenvalues --- 0.07547 0.08167 0.08503 0.09370 0.12500 Eigenvalues --- 0.14688 0.15157 0.15411 0.15972 0.15991 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16010 Eigenvalues --- 0.16021 0.16101 0.16105 0.16717 0.16963 Eigenvalues --- 0.17834 0.19143 0.20253 0.21843 0.22020 Eigenvalues --- 0.22671 0.22840 0.23172 0.23795 0.23976 Eigenvalues --- 0.24136 0.24588 0.24839 0.24853 0.25008 Eigenvalues --- 0.25112 0.25841 0.25979 0.26718 0.27234 Eigenvalues --- 0.27745 0.28500 0.29451 0.30125 0.31284 Eigenvalues --- 0.32108 0.32662 0.33708 0.34571 0.34651 Eigenvalues --- 0.34769 0.34803 0.34899 0.34982 0.35167 Eigenvalues --- 0.35493 0.35521 0.35527 0.35579 0.35625 Eigenvalues --- 0.35708 0.35761 0.35808 0.36032 0.36187 Eigenvalues --- 0.36299 0.40553 0.42162 0.42625 0.42838 Eigenvalues --- 0.43202 0.43287 0.44857 0.45783 0.46220 Eigenvalues --- 0.46873 0.47110 0.47466 0.47828 0.48137 Eigenvalues --- 0.48261 0.49232 0.50292 0.50474 0.52198 Eigenvalues --- 0.52904 0.53392 0.55201 0.56295 0.61655 Eigenvalues --- 0.63761 0.66945 1.29575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.72419381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.18177959D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 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D121 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.106348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743841 2.565068 2 9 0 -3.543915 -1.092373 1.743317 3 9 0 -7.012266 -1.094049 -1.394640 4 8 0 -0.864936 0.257813 -1.278713 5 7 0 -2.114330 2.041053 0.697252 6 7 0 1.541051 -1.028291 0.241964 7 7 0 -1.823934 2.732769 -0.429242 8 7 0 -3.466197 3.759439 0.714454 9 7 0 8.629797 0.991829 -1.645797 10 6 0 -1.554004 -0.222510 -0.148058 11 6 0 -0.891257 -1.574433 0.258634 12 6 0 -1.417100 0.803483 1.000062 13 6 0 -3.033843 -0.459031 -0.479762 14 6 0 -0.807070 -2.534106 -0.932195 15 6 0 0.474435 -1.400005 0.874073 16 6 0 -3.958614 -0.880201 0.471252 17 6 0 -3.520152 -0.263909 -1.771321 18 6 0 2.646797 -0.984819 1.067098 19 6 0 -5.295200 -1.101236 0.199459 20 6 0 -4.854835 -0.472620 -2.096976 21 6 0 -3.095964 2.667844 1.360322 22 6 0 2.403128 -1.339579 2.362630 23 6 0 -5.719291 -0.887644 -1.100503 24 6 0 3.942752 -0.568976 0.499849 25 6 0 -2.662286 3.750473 -0.374548 26 6 0 5.123745 -0.629175 1.248024 27 6 0 4.000748 -0.101162 -0.816917 28 6 0 6.329859 -0.228382 0.701850 29 6 0 5.202456 0.301273 -1.373862 30 6 0 6.374297 0.240253 -0.615006 31 6 0 7.622237 0.655979 -1.185725 32 1 0 -1.536912 -2.014341 1.022456 33 1 0 -0.359595 1.030084 1.142991 34 1 0 -1.830293 0.414710 1.928979 35 1 0 -0.148693 -2.126455 -1.698749 36 1 0 -1.794596 -2.698537 -1.367329 37 1 0 -0.410374 -3.498516 -0.607857 38 1 0 -1.055014 1.212096 -1.357869 39 1 0 -2.820813 0.053009 -2.534427 40 1 0 -5.976133 -1.427343 0.975000 41 1 0 -5.224469 -0.319205 -3.103415 42 1 0 -3.498442 2.302323 2.294173 43 1 0 3.089274 -1.380420 3.194722 44 1 0 -2.688780 4.508205 -1.144599 45 1 0 5.108291 -0.998714 2.266746 46 1 0 3.087352 -0.056670 -1.396363 47 1 0 7.239448 -0.279392 1.288847 48 1 0 5.237936 0.664118 -2.394569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417492 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623914 4.258238 6.295288 0.000000 5 N 5.099323 3.599489 6.180183 2.940300 0.000000 6 N 2.557119 5.302362 8.708734 3.123347 4.794786 7 N 5.968014 4.723352 6.518843 2.786877 1.353436 8 N 7.173872 4.960310 6.370183 4.795900 2.186479 9 N 9.346068 12.807391 15.782526 9.530136 11.046584 10 C 3.869304 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077866 6.358525 2.391915 3.841879 12 C 3.690899 2.944492 6.375038 2.407375 1.452379 13 C 5.021831 2.367145 4.131357 2.419989 2.912265 14 C 3.907870 4.089900 6.386868 2.813936 5.029524 15 C 1.747038 4.122785 7.828881 3.029317 4.309739 16 C 5.222604 1.354674 3.584979 3.732064 3.462108 17 C 6.261441 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228463 9.968430 4.402185 5.653408 19 C 6.520804 2.334647 2.342973 4.864077 4.498857 20 C 7.398284 4.104931 2.352436 4.137921 4.651520 21 C 5.973699 3.806123 6.089259 4.213103 1.340199 22 C 1.716439 5.984310 10.140366 5.146968 5.882991 23 C 7.482400 3.586292 1.341979 4.990851 4.980456 24 C 3.982000 7.607255 11.130014 5.192371 6.598443 25 C 7.103107 5.358711 6.590320 4.030714 2.090724 26 C 4.704288 8.694147 12.429101 6.560141 7.734546 27 C 4.972034 8.028651 11.072763 4.900714 6.654019 28 C 6.077263 9.966069 13.533549 7.478240 8.743836 29 C 6.288565 9.389252 12.294178 6.068294 7.800750 30 C 6.761106 10.281464 13.475469 7.269615 8.776200 31 C 8.190989 11.675571 14.740249 8.497016 10.013229 32 H 2.769560 2.323300 6.055477 3.302971 4.109184 33 H 3.307897 3.873642 7.430313 2.591606 2.073604 34 H 3.421689 2.289600 6.338426 3.353478 2.059811 35 H 4.373710 4.944156 6.947444 2.524712 5.193522 36 H 4.778748 3.913566 5.458866 3.100343 5.179618 37 H 3.806121 4.597458 7.070040 3.842744 5.940842 38 H 5.232146 4.595929 6.388154 0.976243 2.456185 39 H 6.478037 4.487078 4.492565 2.333285 3.859429 40 H 6.916147 2.572587 2.607652 5.834665 5.198119 41 H 8.356037 5.187761 2.591623 4.761095 5.448749 42 H 5.871215 3.439399 6.122879 4.886807 2.129362 43 H 2.452216 6.796229 11.098890 6.191219 6.709793 44 H 8.040918 6.359071 7.080981 4.627118 3.131972 45 H 4.434233 8.668530 12.661862 7.058935 7.991854 46 H 4.900542 7.409722 10.152756 3.966525 5.986749 47 H 6.776526 10.823511 14.525018 8.518333 9.655445 48 H 7.110699 9.865509 12.416057 6.217335 8.093894 6 7 8 9 10 6 N 0.000000 7 N 5.091092 0.000000 8 N 6.943929 2.249248 0.000000 9 N 7.608866 10.667305 12.631054 0.000000 10 C 3.221920 2.980873 4.500703 10.364731 0.000000 11 C 2.492925 4.460387 5.940394 10.043059 1.559592 12 C 3.561007 2.435276 3.608054 10.391159 1.545828 13 C 4.666326 3.413798 4.405516 11.811229 1.534891 14 C 3.026517 5.387666 7.027882 10.099303 2.552696 15 C 1.294373 4.905197 6.494146 8.864567 2.558479 16 C 5.506435 4.292004 4.672032 12.901724 2.568706 17 C 5.500307 3.695728 4.729621 12.215314 2.549987 18 C 1.380366 6.003910 7.746034 6.860264 4.438970 19 C 6.836773 5.210042 5.218873 14.201811 3.858688 20 C 6.832772 4.716166 5.267141 13.571422 3.841396 21 C 6.034405 2.196545 1.321286 12.220444 3.606522 22 C 2.310260 6.499740 7.947670 7.763657 4.817706 23 C 7.384752 5.360204 5.474110 14.481923 4.324253 24 C 2.458788 6.709650 8.583342 5.385936 5.545642 25 C 6.394116 1.319677 1.353617 11.693474 4.130882 26 C 3.742612 7.898490 9.660836 4.826412 6.834234 27 C 2.833886 6.489097 8.544274 4.828019 5.596193 28 C 4.876887 8.748264 10.576653 3.505721 7.929544 29 C 4.217170 7.494975 9.563761 3.506777 6.886705 30 C 5.069898 8.570773 10.535059 2.591270 7.955510 31 C 6.469612 9.701313 11.670284 1.157428 9.276416 32 H 3.324954 4.972410 6.095371 10.932457 2.140340 33 H 2.942994 2.741413 4.157403 9.412119 2.159262 34 H 4.036612 3.306757 3.916435 11.069127 2.190084 35 H 2.797779 5.294350 7.174478 9.316029 2.829231 36 H 4.062768 5.511801 6.988099 11.061840 2.770417 37 H 3.260716 6.392102 7.985266 10.147178 3.500217 38 H 3.783961 1.940627 4.073976 9.691594 1.941836 39 H 5.282368 3.550589 4.970852 11.523346 2.715781 40 H 7.563375 6.043110 5.768047 15.035098 4.718910 41 H 7.580675 5.294279 5.856875 13.992289 4.713364 42 H 6.379736 3.225871 2.149358 12.819319 4.014986 43 H 3.352576 7.361457 8.691610 7.730174 5.837376 44 H 7.104000 2.100444 2.149675 11.862811 4.965931 45 H 4.101928 8.321542 9.928317 5.627722 7.128811 46 H 2.453409 5.730360 7.871928 5.646261 4.809154 47 H 5.841964 9.704115 11.456567 3.487292 8.910260 48 H 4.845876 7.616550 9.747254 3.488951 7.208562 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077198 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391767 3.825872 4.481561 17 C 3.570613 3.639054 1.393805 3.635759 4.923977 18 C 3.676831 4.440471 5.910914 4.280966 2.220089 19 C 4.429687 4.394152 2.446938 4.845314 5.816619 20 C 4.740553 4.799803 2.435483 4.689439 6.171572 21 C 4.906258 2.534603 3.628652 6.128210 5.434297 22 C 3.915984 4.587314 6.198000 4.752698 2.437069 23 C 5.062493 5.077512 2.789383 5.183539 6.521020 24 C 4.943356 5.555346 7.045892 5.336037 3.586066 25 C 5.647308 3.482068 4.227180 6.576377 6.158369 26 C 6.168684 6.700496 8.340290 6.599749 4.727589 27 C 5.221021 5.785575 7.051753 5.389585 4.120840 28 C 7.358859 7.821064 9.440779 7.676081 5.973972 29 C 6.581539 7.050266 8.319501 6.659494 5.504702 30 C 7.539536 7.976938 9.435061 7.705174 6.302076 31 C 8.918548 9.301024 10.737489 9.016327 7.717571 32 H 1.092618 2.820459 2.629914 2.150230 2.108304 33 H 2.801475 1.090914 3.464447 4.148504 2.583265 34 H 2.761979 1.088466 2.830899 4.234243 3.117337 35 H 2.165059 4.180547 3.548284 1.089608 2.745075 36 H 2.173335 4.243958 2.709039 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717122 38 H 3.225623 2.420313 2.734868 3.778453 3.760832 39 H 3.764696 3.876368 2.128195 3.649036 4.958606 40 H 5.137196 5.075627 3.422139 5.619745 6.451416 41 H 5.626340 5.709204 3.420811 5.397536 7.033211 42 H 5.096083 2.872843 3.941528 6.406557 5.613169 43 H 4.950038 5.467482 7.200232 5.791712 3.496165 44 H 6.496048 4.465614 5.023396 7.292468 6.999137 45 H 6.352837 6.887171 8.609814 6.897981 4.855223 46 H 4.568584 5.174245 6.202506 4.638930 3.713054 47 H 8.297400 8.728794 10.425965 8.646573 6.869732 48 H 7.043976 7.472111 8.564477 6.993517 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633056 6.826976 0.000000 19 C 1.381734 2.781346 7.990098 0.000000 20 C 2.750478 1.389601 8.157708 2.421299 0.000000 21 C 3.758089 4.310719 6.812286 4.515551 4.990897 22 C 6.652826 7.302867 1.365149 8.000023 8.562577 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907545 7.806805 1.474515 9.258147 9.173348 25 C 4.882519 4.336147 7.258629 5.549847 5.060489 26 C 9.118972 9.163341 2.508882 10.482211 10.525474 27 C 8.100477 7.582962 2.482649 9.404670 8.955328 28 C 10.311678 10.155813 3.777637 11.668601 11.532149 29 C 9.419423 8.749931 3.760812 10.707154 10.112909 30 C 10.450092 9.974536 4.269020 11.774553 11.348913 31 C 11.799218 11.195622 5.702844 13.109795 12.561109 32 H 2.730337 3.847394 4.308751 3.954215 4.807949 33 H 4.129571 4.489627 3.619943 5.458294 5.741314 34 H 2.886436 4.124120 4.769262 4.158715 5.113073 35 H 4.558240 3.852412 4.094876 5.580394 5.004151 36 H 3.371899 3.011340 5.346890 4.154567 3.853849 37 H 4.539830 4.635412 4.297726 5.500930 5.579135 38 H 4.019239 2.902833 4.940679 5.075032 4.221752 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634769 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696384 4.807728 7.076367 4.381823 5.368640 43 H 7.572333 8.342223 2.208861 8.907802 9.588275 44 H 5.767007 4.884366 7.970778 6.329750 5.514294 45 H 9.243733 9.554891 2.738302 10.607394 10.889569 46 H 7.335655 6.621379 2.669118 8.596799 7.983872 47 H 11.243933 11.186325 4.651800 12.608711 12.560765 48 H 9.755736 8.829143 4.627757 10.990560 10.160943 21 22 23 24 25 21 C 0.000000 22 C 6.877796 0.000000 23 C 5.057568 8.841449 0.000000 24 C 7.794930 2.536577 9.798864 0.000000 25 C 2.090439 7.684998 5.602180 7.940323 0.000000 26 C 8.857007 3.024695 11.097469 1.399334 9.079446 27 C 7.922821 3.767704 9.755928 1.398602 7.708879 28 C 9.882704 4.405924 12.201028 2.419729 9.891844 29 C 9.052082 4.948738 10.989668 2.419707 8.645796 30 C 9.974014 5.208874 12.155769 2.794667 9.697386 31 C 11.198651 6.619077 13.430800 4.228509 10.770576 32 H 4.946479 4.216075 4.823763 5.691126 6.037481 33 H 3.196436 3.838680 6.118601 4.634740 3.873736 34 H 2.646112 4.602981 5.098842 6.028109 4.138329 35 H 6.405437 4.860634 5.737953 4.898928 6.527629 36 H 6.158870 5.777563 4.330561 6.398323 6.582419 37 H 7.007861 4.626078 5.936661 5.362734 7.594299 38 H 3.697734 5.684357 5.121584 5.621477 3.161266 39 H 4.699163 7.294520 3.367809 7.439052 4.285027 40 H 5.021395 8.493835 2.159851 9.967288 6.293857 41 H 5.777365 9.439229 2.140006 9.853113 5.529357 42 H 1.080589 6.935175 5.160609 8.175287 3.149344 43 H 7.616471 1.079278 9.812369 2.940953 8.493891 44 H 3.134861 8.510274 6.188790 8.512296 1.080665 45 H 9.031890 2.728239 11.339630 2.159879 9.482250 46 H 7.297649 4.030391 8.850707 2.142379 6.971139 47 H 10.747654 5.066262 13.191205 3.402144 10.819013 48 H 9.357778 5.889133 11.141965 3.402305 8.718920 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140785 8.073322 7.518211 8.387592 33 H 5.729851 4.912592 6.821080 6.148344 7.004262 34 H 7.064846 6.465842 8.276925 7.770533 8.591716 35 H 6.222855 4.700777 7.164998 5.885084 7.023191 36 H 7.680219 6.374584 8.740133 7.612992 8.713970 37 H 6.504144 5.571690 7.605251 6.821219 7.746625 38 H 6.953994 5.251477 7.800882 6.323432 7.529342 39 H 8.825435 7.036142 9.710172 8.110573 9.395173 40 H 11.131888 10.222910 12.367278 11.552754 12.563523 41 H 11.230167 9.506853 12.165146 10.587593 11.875881 42 H 9.166799 8.467199 10.273044 9.652165 10.496972 43 H 2.914289 4.308194 4.247705 5.307126 5.285072 44 H 9.651573 8.130401 10.352800 8.945527 10.031712 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323012 3.266363 0.000000 34 H 9.955396 2.609242 1.777474 0.000000 35 H 8.269975 3.056907 4.252494 4.737690 0.000000 36 H 9.998125 2.499119 4.718426 4.534228 1.773728 37 H 9.061821 2.475840 4.855539 4.874940 1.772307 38 H 8.696757 4.038326 2.602122 3.469907 3.476139 39 H 10.547031 4.309727 4.531630 4.586278 3.548047 40 H 13.925683 4.478114 6.132917 4.635863 6.449554 41 H 13.025605 5.787432 6.596935 6.114250 5.568010 42 H 11.768162 4.909017 3.577173 2.545421 6.839467 43 H 6.624424 5.149970 4.681327 5.387646 5.914986 44 H 11.007198 6.968969 4.770272 5.190432 7.125857 45 H 4.580119 6.836555 5.939412 7.089132 6.680781 46 H 4.595369 5.573777 4.417104 5.955110 3.853238 47 H 2.673005 8.950169 7.712423 9.118759 8.180587 48 H 2.673250 8.046662 6.631789 8.289459 6.106328 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979965 4.813309 0.000000 39 H 3.160101 4.704807 2.417812 0.000000 40 H 4.958598 6.145964 6.051969 4.946065 0.000000 41 H 4.520979 6.285804 4.772438 2.497970 4.292602 42 H 6.427930 7.183847 4.527288 5.369727 4.667931 43 H 6.811895 5.585112 6.679996 8.355057 9.333326 44 H 7.265418 8.341870 3.684970 4.668814 7.108453 45 H 7.984093 6.705819 7.484106 9.328883 11.167667 46 H 5.551011 4.970125 4.332488 6.017776 9.468309 47 H 9.722216 8.513520 8.833332 10.767394 13.269058 48 H 7.862517 7.240391 6.401269 8.083096 11.894686 41 42 43 44 45 41 H 0.000000 42 H 6.243839 0.000000 43 H 10.483846 7.600761 0.000000 44 H 5.794011 4.164927 9.321562 0.000000 45 H 11.664745 9.218104 2.254611 10.136949 0.000000 46 H 8.489366 7.909335 4.778115 7.366490 4.288357 47 H 13.215249 11.089554 4.697720 11.287713 2.452660 48 H 10.532393 10.049492 6.327484 8.897879 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747186 0.0627368 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4855287741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 3500 3073. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3500 3073. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000682 -0.000002669 -0.000001839 2 9 0.000000396 -0.000002033 -0.000000276 3 9 -0.000000276 0.000001176 0.000000295 4 8 -0.000000289 0.000001332 0.000000584 5 7 -0.000000173 -0.000000721 0.000002932 6 7 0.000000030 -0.000000193 -0.000001436 7 7 0.000000032 0.000000361 0.000003502 8 7 -0.000000174 -0.000001097 0.000004932 9 7 -0.000000501 0.000001994 -0.000000500 10 6 -0.000000111 0.000000079 0.000000119 11 6 0.000000074 -0.000000359 -0.000001445 12 6 0.000000152 -0.000001149 0.000001188 13 6 -0.000000123 0.000000300 0.000000340 14 6 -0.000000100 0.000000976 -0.000002426 15 6 0.000000179 -0.000000938 -0.000001509 16 6 0.000000139 -0.000000586 -0.000000454 17 6 -0.000000223 0.000001725 0.000000674 18 6 0.000000310 -0.000001029 -0.000001351 19 6 0.000000148 -0.000000459 0.000000009 20 6 -0.000000374 0.000002038 0.000000481 21 6 0.000000263 -0.000001690 0.000003428 22 6 0.000000458 -0.000002504 -0.000001800 23 6 -0.000000199 0.000000866 0.000000455 24 6 0.000000149 -0.000000367 -0.000001288 25 6 -0.000000231 0.000000382 0.000004458 26 6 0.000000231 -0.000001127 -0.000001561 27 6 -0.000000179 0.000000959 -0.000000767 28 6 0.000000140 -0.000000499 -0.000001295 29 6 -0.000000363 0.000001616 -0.000000751 30 6 -0.000000262 0.000000819 -0.000000814 31 6 0.000000136 0.000001714 -0.000000917 32 1 0.000000330 -0.000001178 -0.000001751 33 1 0.000000209 -0.000001273 0.000001260 34 1 0.000000412 -0.000002106 0.000000862 35 1 -0.000000262 0.000001763 -0.000002142 36 1 -0.000000144 0.000001362 -0.000002424 37 1 0.000000031 0.000000591 -0.000003556 38 1 -0.000000296 0.000001337 0.000001585 39 1 -0.000000526 0.000002592 0.000000688 40 1 0.000000252 -0.000001305 -0.000000261 41 1 -0.000000616 0.000003084 0.000000758 42 1 0.000000401 -0.000002586 0.000003113 43 1 0.000000662 -0.000003323 -0.000002019 44 1 -0.000000403 0.000001123 0.000005416 45 1 0.000000486 -0.000002165 -0.000001978 46 1 -0.000000282 0.000001536 -0.000000617 47 1 0.000000278 -0.000001048 -0.000001625 48 1 -0.000000471 0.000002679 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005416 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000094 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 36 DE= 1.09D-11 DEPred=-1.11D-11 R=-9.86D-01 Trust test=-9.86D-01 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00062 0.00254 0.00299 0.00367 0.00562 Eigenvalues --- 0.00739 0.01009 0.01323 0.01524 0.01586 Eigenvalues --- 0.01803 0.01837 0.01990 0.02103 0.02120 Eigenvalues --- 0.02173 0.02183 0.02196 0.02213 0.02224 Eigenvalues --- 0.02225 0.02233 0.02237 0.02265 0.02271 Eigenvalues --- 0.02276 0.02305 0.02312 0.02329 0.02496 Eigenvalues --- 0.02506 0.02534 0.02850 0.02959 0.03944 Eigenvalues --- 0.04891 0.04957 0.05427 0.05590 0.05679 Eigenvalues --- 0.05758 0.05862 0.06341 0.06705 0.07356 Eigenvalues --- 0.07571 0.08166 0.08535 0.09365 0.12675 Eigenvalues --- 0.14684 0.15233 0.15596 0.15971 0.15991 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16010 Eigenvalues --- 0.16024 0.16100 0.16109 0.16724 0.16974 Eigenvalues --- 0.17866 0.19179 0.20230 0.21896 0.22035 Eigenvalues --- 0.22684 0.22860 0.23235 0.23856 0.24036 Eigenvalues --- 0.24142 0.24578 0.24830 0.24861 0.25010 Eigenvalues --- 0.25146 0.25841 0.25986 0.26734 0.27264 Eigenvalues --- 0.27807 0.28543 0.29481 0.30339 0.31371 Eigenvalues --- 0.32181 0.32690 0.33959 0.34573 0.34679 Eigenvalues --- 0.34789 0.34844 0.34949 0.35017 0.35188 Eigenvalues --- 0.35511 0.35526 0.35558 0.35586 0.35626 Eigenvalues --- 0.35712 0.35778 0.35808 0.36066 0.36187 Eigenvalues --- 0.36364 0.40737 0.42189 0.42657 0.42893 Eigenvalues --- 0.43267 0.43293 0.45150 0.45814 0.46315 Eigenvalues --- 0.46918 0.47116 0.47517 0.47919 0.48164 Eigenvalues --- 0.48247 0.49253 0.50346 0.50773 0.52450 Eigenvalues --- 0.52972 0.53585 0.55511 0.56287 0.61888 Eigenvalues --- 0.63883 0.67541 1.29937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.56685729D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18950 0.81050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 0.00000 -0.00000 1.84483 R7 2.55762 0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 0.00000 -0.00000 0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 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0.00000 -0.00000 0.00262 D79 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D80 -3.13980 -0.00000 0.00000 0.00000 0.00000 -3.13980 D81 -0.00055 -0.00000 0.00000 -0.00000 0.00000 -0.00055 D82 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D83 3.13258 0.00000 0.00000 -0.00000 0.00000 3.13258 D84 -0.00782 0.00000 0.00000 -0.00000 0.00000 -0.00782 D85 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D86 -3.13368 -0.00000 -0.00000 0.00000 -0.00000 -3.13369 D87 3.13831 0.00000 0.00000 -0.00000 0.00000 3.13832 D88 0.00276 0.00000 -0.00000 -0.00000 -0.00000 0.00275 D89 -3.03092 -0.00000 -0.00003 -0.00001 -0.00004 -3.03096 D90 0.11138 -0.00000 -0.00003 -0.00001 -0.00004 0.11135 D91 0.11602 -0.00000 -0.00003 -0.00001 -0.00004 0.11598 D92 -3.02486 -0.00000 -0.00003 -0.00001 -0.00004 -3.02490 D93 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D94 0.00160 0.00000 -0.00000 0.00000 -0.00000 0.00160 D95 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D96 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D97 3.14100 0.00000 0.00000 -0.00000 -0.00000 3.14100 D98 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D99 -0.00176 0.00000 0.00000 -0.00000 0.00000 -0.00176 D100 3.13832 0.00000 0.00000 -0.00000 0.00000 3.13832 D101 -3.13575 -0.00000 -0.00000 0.00000 -0.00000 -3.13575 D102 0.01327 -0.00000 -0.00000 -0.00000 -0.00000 0.01326 D103 0.00514 0.00000 -0.00000 -0.00000 -0.00000 0.00514 D104 -3.12903 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D105 3.13683 0.00000 0.00000 -0.00000 0.00000 3.13683 D106 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D107 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D108 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D109 -0.00278 -0.00000 0.00000 -0.00000 0.00000 -0.00278 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13150 -0.00000 0.00000 0.00000 0.00000 3.13150 D112 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00646 D113 0.00066 -0.00000 -0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 -0.00000 0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.370872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743833 2.565066 2 9 0 -3.543917 -1.092379 1.743312 3 9 0 -7.012262 -1.094048 -1.394653 4 8 0 -0.864935 0.257828 -1.278706 5 7 0 -2.114338 2.041052 0.697268 6 7 0 1.541054 -1.028289 0.241961 7 7 0 -1.823943 2.732777 -0.429220 8 7 0 -3.466218 3.759428 0.714474 9 7 0 8.629807 0.991800 -1.645807 10 6 0 -1.554004 -0.222504 -0.148056 11 6 0 -0.891255 -1.574428 0.258631 12 6 0 -1.417104 0.803482 1.000071 13 6 0 -3.033841 -0.459027 -0.479763 14 6 0 -0.807067 -2.534096 -0.932202 15 6 0 0.474437 -1.400000 0.874070 16 6 0 -3.958614 -0.880203 0.471247 17 6 0 -3.520149 -0.263899 -1.771322 18 6 0 2.646800 -0.984815 1.067096 19 6 0 -5.295199 -1.101239 0.199450 20 6 0 -4.854831 -0.472612 -2.096981 21 6 0 -3.095980 2.667832 1.360337 22 6 0 2.403128 -1.339572 2.362629 23 6 0 -5.719287 -0.887642 -1.100512 24 6 0 3.942755 -0.568977 0.499847 25 6 0 -2.662302 3.750475 -0.374524 26 6 0 5.123742 -0.629135 1.248036 27 6 0 4.000760 -0.101208 -0.816936 28 6 0 6.329856 -0.228348 0.701860 29 6 0 5.202470 0.301219 -1.373883 30 6 0 6.374303 0.240238 -0.615013 31 6 0 7.622245 0.655957 -1.185734 32 1 0 -1.536909 -2.014340 1.022451 33 1 0 -0.359600 1.030087 1.143002 34 1 0 -1.830296 0.414703 1.928986 35 1 0 -0.148692 -2.126440 -1.698756 36 1 0 -1.794593 -2.698528 -1.367335 37 1 0 -0.410368 -3.498506 -0.607869 38 1 0 -1.055016 1.212110 -1.357858 39 1 0 -2.820809 0.053024 -2.534425 40 1 0 -5.976133 -1.427351 0.974988 41 1 0 -5.224463 -0.319193 -3.103420 42 1 0 -3.498459 2.302301 2.294183 43 1 0 3.089273 -1.380414 3.194721 44 1 0 -2.688798 4.508211 -1.144570 45 1 0 5.108281 -0.998634 2.266772 46 1 0 3.087370 -0.056746 -1.396393 47 1 0 7.239440 -0.279327 1.288868 48 1 0 5.237956 0.664028 -2.394603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417493 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623909 4.258238 6.295288 0.000000 5 N 5.099315 3.599486 6.180182 2.940301 0.000000 6 N 2.557119 5.302366 8.708734 3.123349 4.794794 7 N 5.968005 4.723349 6.518843 2.786879 1.353436 8 N 7.173865 4.960301 6.370171 4.795899 2.186479 9 N 9.346069 12.807399 15.782527 9.530142 11.046610 10 C 3.869300 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358525 2.391915 3.841879 12 C 3.690892 2.944491 6.375039 2.407375 1.452379 13 C 5.021829 2.367145 4.131357 2.419989 2.912264 14 C 3.907873 4.089898 6.386865 2.813939 5.029524 15 C 1.747038 4.122788 7.828881 3.029316 4.309740 16 C 5.222604 1.354674 3.584979 3.732063 3.462105 17 C 6.261438 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228467 9.968431 4.402184 5.653413 19 C 6.520805 2.334647 2.342973 4.864077 4.498855 20 C 7.398283 4.104930 2.352436 4.137921 4.651519 21 C 5.973691 3.806114 6.089251 4.213102 1.340199 22 C 1.716439 5.984313 10.140366 5.146964 5.882988 23 C 7.482401 3.586292 1.341978 4.990851 4.980454 24 C 3.982000 7.607260 11.130015 5.192373 6.598455 25 C 7.103099 5.358704 6.590313 4.030714 2.090724 26 C 4.704288 8.694147 12.429100 6.560135 7.734536 27 C 4.972035 8.028664 11.072766 4.900727 6.654061 28 C 6.077263 9.966070 13.533548 7.478237 8.743833 29 C 6.288566 9.389265 12.294181 6.068306 7.800792 30 C 6.761107 10.281471 13.475470 7.269619 8.776220 31 C 8.190990 11.675580 14.740250 8.497021 10.013253 32 H 2.769560 2.323301 6.055478 3.302971 4.109182 33 H 3.307889 3.873642 7.430313 2.591604 2.073604 34 H 3.421680 2.289600 6.338429 3.353478 2.059810 35 H 4.373714 4.944154 6.947438 2.524714 5.193524 36 H 4.778751 3.913562 5.458862 3.100348 5.179618 37 H 3.806126 4.597458 7.070039 3.842746 5.940842 38 H 5.232139 4.595928 6.388153 0.976243 2.456186 39 H 6.478034 4.487078 4.492565 2.333285 3.859430 40 H 6.916148 2.572587 2.607652 5.834664 5.198116 41 H 8.356035 5.187761 2.591623 4.761095 5.448748 42 H 5.871207 3.439387 6.122868 4.886804 2.129362 43 H 2.452215 6.796231 11.098891 6.191215 6.709789 44 H 8.040910 6.359065 7.080974 4.627119 3.131971 45 H 4.434233 8.668525 12.661860 7.058924 7.991824 46 H 4.900544 7.409740 10.152762 3.966550 5.986814 47 H 6.776526 10.823510 14.525016 8.518325 9.655430 48 H 7.110701 9.865525 12.416061 6.217355 8.093954 6 7 8 9 10 6 N 0.000000 7 N 5.091101 0.000000 8 N 6.943938 2.249249 0.000000 9 N 7.608866 10.667332 12.631093 0.000000 10 C 3.221923 2.980873 4.500701 10.364738 0.000000 11 C 2.492925 4.460388 5.940391 10.043059 1.559592 12 C 3.561014 2.435276 3.608053 10.391177 1.545828 13 C 4.666328 3.413798 4.405510 11.811234 1.534891 14 C 3.026514 5.387669 7.027878 10.099296 2.552696 15 C 1.294373 4.905198 6.494147 8.864567 2.558479 16 C 5.506437 4.292002 4.672022 12.901731 2.568706 17 C 5.500307 3.695729 4.729615 12.215316 2.549987 18 C 1.380366 6.003914 7.746042 6.860265 4.438971 19 C 6.836774 5.210041 5.218861 14.201816 3.858688 20 C 6.832772 4.716166 5.267133 13.571423 3.841395 21 C 6.034414 2.196545 1.321286 12.220477 3.606519 22 C 2.310259 6.499737 7.947669 7.763658 4.817704 23 C 7.384753 5.360203 5.474099 14.481925 4.324253 24 C 2.458788 6.709660 8.583358 5.385936 5.545645 25 C 6.394125 1.319677 1.353617 11.693509 4.130881 26 C 3.742614 7.898478 9.660827 4.826412 6.834231 27 C 2.833884 6.489142 8.544326 4.828019 5.596206 28 C 4.876888 8.748259 10.576653 3.505721 7.929542 29 C 4.217168 7.495021 9.563817 3.506777 6.886718 30 C 5.069898 8.570794 10.535089 2.591270 7.955516 31 C 6.469612 9.701338 11.670319 1.157428 9.276423 32 H 3.324954 4.972410 6.095366 10.932457 2.140340 33 H 2.943004 2.741411 4.157405 9.412139 2.159262 34 H 4.036617 3.306757 3.916435 11.069144 2.190085 35 H 2.797778 5.294353 7.174476 9.316023 2.829231 36 H 4.062767 5.511805 6.988094 11.061834 2.770419 37 H 3.260710 6.392104 7.985263 10.147164 3.500217 38 H 3.783965 1.940629 4.073976 9.691607 1.941836 39 H 5.282368 3.550592 4.970848 11.523348 2.715781 40 H 7.563378 6.043108 5.768035 15.035104 4.718909 41 H 7.580674 5.294280 5.856867 13.992288 4.713363 42 H 6.379745 3.225871 2.149358 12.819352 4.014982 43 H 3.352576 7.361452 8.691609 7.730177 5.837374 44 H 7.104009 2.100444 2.149675 11.862849 4.965930 45 H 4.101932 8.321509 9.928283 5.627721 7.128801 46 H 2.453404 5.730432 7.872005 5.646261 4.809176 47 H 5.841966 9.704098 11.456552 3.487292 8.910255 48 H 4.845873 7.616618 9.747333 3.488952 7.208581 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531709 3.904517 3.077196 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825870 4.481562 17 C 3.570613 3.639055 1.393805 3.635757 4.923976 18 C 3.676832 4.440475 5.910914 4.280965 2.220089 19 C 4.429687 4.394152 2.446938 4.845311 5.816620 20 C 4.740552 4.799803 2.435483 4.689436 6.171571 21 C 4.906255 2.534603 3.628646 6.128206 5.434298 22 C 3.915983 4.587311 6.197999 4.752700 2.437069 23 C 5.062493 5.077512 2.789383 5.183536 6.521021 24 C 4.943356 5.555354 7.045894 5.336035 3.586066 25 C 5.647307 3.482067 4.227176 6.576377 6.158369 26 C 6.168686 6.700488 8.340287 6.599758 4.727591 27 C 5.221019 5.785606 7.051762 5.389568 4.120839 28 C 7.358861 7.821061 9.440777 7.676087 5.973973 29 C 6.581537 7.050297 8.319510 6.659477 5.504701 30 C 7.539536 7.976953 9.435065 7.705169 6.302077 31 C 8.918548 9.301040 10.737493 9.016320 7.717572 32 H 1.092618 2.820457 2.629915 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148505 2.583266 34 H 2.761979 1.088466 2.830900 4.234243 3.117337 35 H 2.165059 4.180548 3.548281 1.089608 2.745075 36 H 2.173335 4.243959 2.709038 1.091597 3.443627 37 H 2.164290 4.701711 4.017145 1.092084 2.717121 38 H 3.225624 2.420313 2.734867 3.778455 3.760831 39 H 3.764696 3.876369 2.128195 3.649036 4.958605 40 H 5.137196 5.075627 3.422139 5.619742 6.451418 41 H 5.626339 5.709205 3.420811 5.397533 7.033210 42 H 5.096079 2.872842 3.941520 6.406551 5.613169 43 H 4.950038 5.467479 7.200231 5.791714 3.496165 44 H 6.496047 4.465614 5.023393 7.292469 6.999137 45 H 6.352842 6.887148 8.609807 6.898002 4.855226 46 H 4.568579 5.174295 6.202521 4.638898 3.713051 47 H 8.297402 8.728783 10.425961 8.646585 6.869733 48 H 7.043973 7.472154 8.564490 6.993491 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633059 6.826975 0.000000 19 C 1.381734 2.781346 7.990100 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758080 4.310713 6.812293 4.515542 4.990890 22 C 6.652827 7.302865 1.365149 8.000024 8.562576 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907548 7.806806 1.474515 9.258150 9.173348 25 C 4.882513 4.336144 7.258636 5.549840 5.060485 26 C 9.118970 9.163338 2.508882 10.482210 10.525471 27 C 8.100487 7.582968 2.482649 9.404678 8.955331 28 C 10.311679 10.155811 3.777638 11.668601 11.532146 29 C 9.419433 8.749937 3.760813 10.707162 10.112912 30 C 10.450097 9.974537 4.269020 11.774557 11.348913 31 C 11.799223 11.195624 5.702845 13.109799 12.561109 32 H 2.730338 3.847395 4.308751 3.954216 4.807950 33 H 4.129571 4.489627 3.619949 5.458294 5.741314 34 H 2.886438 4.124122 4.769265 4.158717 5.113076 35 H 4.558237 3.852408 4.094878 5.580390 5.004145 36 H 3.371895 3.011340 5.346890 4.154562 3.853848 37 H 4.539829 4.635412 4.297723 5.500929 5.579134 38 H 4.019238 2.902832 4.940680 5.075031 4.221751 39 H 3.346577 1.082517 6.628937 3.863807 2.145902 40 H 2.150235 3.863638 8.634772 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696373 4.807722 7.076375 4.381811 5.368632 43 H 7.572334 8.342221 2.208861 8.907803 9.588274 44 H 5.767001 4.884362 7.970784 6.329743 5.514289 45 H 9.243729 9.554885 2.738303 10.607391 10.889565 46 H 7.335670 6.621389 2.669118 8.596810 7.983879 47 H 11.243931 11.186320 4.651800 12.608709 12.560761 48 H 9.755749 8.829152 4.627757 10.990570 10.160948 21 22 23 24 25 21 C 0.000000 22 C 6.877795 0.000000 23 C 5.057560 8.841449 0.000000 24 C 7.794945 2.536577 9.798865 0.000000 25 C 2.090439 7.684996 5.602174 7.940337 0.000000 26 C 8.856999 3.024694 11.097467 1.399334 9.079435 27 C 7.922867 3.767706 9.755933 1.398602 7.708929 28 C 9.882704 4.405924 12.201027 2.419729 9.891842 29 C 9.052131 4.948740 10.989673 2.419707 8.645849 30 C 9.974040 5.208875 12.155771 2.794668 9.697413 31 C 11.198681 6.619078 13.430802 4.228510 10.770608 32 H 4.946473 4.216074 4.823765 5.691126 6.037478 33 H 3.196438 3.838677 6.118601 4.634751 3.873736 34 H 2.646111 4.602978 5.098844 6.028116 4.138328 35 H 6.405435 4.860637 5.737948 4.898927 6.527630 36 H 6.158865 5.777565 4.330557 6.398321 6.582418 37 H 7.007857 4.626079 5.936660 5.362728 7.594299 38 H 3.697734 5.684353 5.121583 5.621481 3.161267 39 H 4.699160 7.294517 3.367809 7.439051 4.285025 40 H 5.021384 8.493837 2.159851 9.967292 6.293850 41 H 5.777359 9.439227 2.140006 9.853112 5.529352 42 H 1.080589 6.935176 5.160598 8.175301 3.149344 43 H 7.616470 1.079278 9.812369 2.940954 8.493889 44 H 3.134861 8.510272 6.188784 8.512311 1.080665 45 H 9.031860 2.728237 11.339627 2.159879 9.482216 46 H 7.297719 4.030394 8.850714 2.142379 6.971218 47 H 10.747640 5.066261 13.191202 3.402144 10.818996 48 H 9.357846 5.889135 11.141971 3.402306 8.718999 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140782 8.073323 7.518209 8.387592 33 H 5.729842 4.912630 6.821077 6.148380 7.004280 34 H 7.064838 6.465870 8.276922 7.770561 8.591730 35 H 6.222866 4.700759 7.165005 5.885067 7.023186 36 H 7.680228 6.374569 8.740139 7.612977 8.713966 37 H 6.504156 5.571660 7.605258 6.821190 7.746614 38 H 6.953985 5.251503 7.800878 6.323457 7.529352 39 H 8.825431 7.036147 9.710169 8.110577 9.395173 40 H 11.131888 10.222918 12.367279 11.552762 12.563528 41 H 11.230163 9.506854 12.165143 10.587594 11.875880 42 H 9.166793 8.467244 10.273046 9.652212 10.496998 43 H 2.914286 4.308198 4.247704 5.307130 5.285074 44 H 9.651562 8.130454 10.352797 8.945584 10.031741 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323031 3.266362 0.000000 34 H 9.955411 2.609240 1.777474 0.000000 35 H 8.269970 3.056907 4.252497 4.737691 0.000000 36 H 9.998119 2.499118 4.718428 4.534227 1.773728 37 H 9.061808 2.475841 4.855540 4.874939 1.772307 38 H 8.696769 4.038326 2.602121 3.469907 3.476141 39 H 10.547031 4.309729 4.531630 4.586280 3.548043 40 H 13.925688 4.478115 6.132917 4.635865 6.449550 41 H 13.025603 5.787434 6.596934 6.114252 5.568004 42 H 11.768192 4.909009 3.577175 2.545420 6.839463 43 H 6.624427 5.149969 4.681324 5.387643 5.914989 44 H 11.007232 6.968967 4.770272 5.190431 7.125858 45 H 4.580118 6.836560 5.939385 7.089109 6.680803 46 H 4.595369 5.573773 4.417164 5.955153 3.853201 47 H 2.673005 8.950171 7.712410 9.118747 8.180601 48 H 2.673250 8.046658 6.631838 8.289497 6.106299 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979969 4.813310 0.000000 39 H 3.160104 4.704807 2.417812 0.000000 40 H 4.958593 6.145963 6.051968 4.946065 0.000000 41 H 4.520977 6.285803 4.772438 2.497970 4.292602 42 H 6.427921 7.183841 4.527288 5.369722 4.667917 43 H 6.811896 5.585113 6.679992 8.355054 9.333328 44 H 7.265419 8.341871 3.684971 4.668813 7.108446 45 H 7.984112 6.705849 7.484087 9.328876 11.167665 46 H 5.550983 4.970075 4.332533 6.017786 9.468320 47 H 9.722228 8.513536 8.833321 10.767388 13.269057 48 H 7.862493 7.240350 6.401307 8.083103 11.894696 41 42 43 44 45 41 H 0.000000 42 H 6.243832 0.000000 43 H 10.483844 7.600762 0.000000 44 H 5.794007 4.164927 9.321559 0.000000 45 H 11.664741 9.218074 2.254604 10.136914 0.000000 46 H 8.489369 7.909400 4.778120 7.366571 4.288357 47 H 13.215244 11.089542 4.697718 11.287695 2.452659 48 H 10.532395 10.049557 6.327489 8.897963 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747190 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4853755180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3500 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1367 249. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000507 -0.000002652 -0.000001908 2 9 0.000000366 -0.000002019 -0.000000400 3 9 -0.000000228 0.000001187 0.000000330 4 8 -0.000000278 0.000001244 0.000000497 5 7 0.000000134 -0.000000942 0.000002664 6 7 0.000000122 -0.000000156 -0.000001260 7 7 -0.000000281 0.000000440 0.000003397 8 7 0.000000045 -0.000000846 0.000004674 9 7 -0.000000402 0.000002068 -0.000000555 10 6 0.000000034 0.000000130 0.000000237 11 6 0.000000198 -0.000000421 -0.000001385 12 6 0.000000156 -0.000001106 0.000001200 13 6 -0.000000034 0.000000378 0.000000119 14 6 -0.000000083 0.000000937 -0.000002477 15 6 0.000000230 -0.000000975 -0.000001467 16 6 0.000000123 -0.000000717 0.000000126 17 6 -0.000000403 0.000001738 0.000000425 18 6 0.000000233 -0.000001040 -0.000001558 19 6 0.000000033 -0.000000447 -0.000000052 20 6 -0.000000403 0.000002008 0.000000589 21 6 0.000000148 -0.000001610 0.000003568 22 6 0.000000560 -0.000002470 -0.000001835 23 6 -0.000000148 0.000000937 0.000000226 24 6 0.000000110 -0.000000389 -0.000001300 25 6 -0.000000246 0.000000256 0.000004649 26 6 0.000000248 -0.000001150 -0.000001618 27 6 -0.000000171 0.000000999 -0.000000763 28 6 0.000000131 -0.000000560 -0.000001327 29 6 -0.000000361 0.000001663 -0.000000624 30 6 -0.000000162 0.000000885 -0.000000923 31 6 -0.000000136 0.000001595 -0.000000756 32 1 0.000000293 -0.000001182 -0.000001746 33 1 0.000000196 -0.000001267 0.000001273 34 1 0.000000358 -0.000002165 0.000000895 35 1 -0.000000253 0.000001783 -0.000002143 36 1 -0.000000170 0.000001369 -0.000002430 37 1 0.000000011 0.000000613 -0.000003549 38 1 -0.000000321 0.000001401 0.000001629 39 1 -0.000000483 0.000002569 0.000000727 40 1 0.000000254 -0.000001303 -0.000000232 41 1 -0.000000599 0.000003072 0.000000805 42 1 0.000000343 -0.000002617 0.000003294 43 1 0.000000700 -0.000003319 -0.000001987 44 1 -0.000000407 0.000001090 0.000005437 45 1 0.000000501 -0.000002257 -0.000001996 46 1 -0.000000262 0.000001604 -0.000000575 47 1 0.000000289 -0.000001117 -0.000001647 48 1 -0.000000493 0.000002760 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005437 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000032 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 37 DE= 9.09D-13 DEPred=-6.37D-11 R=-1.43D-02 Trust test=-1.43D-02 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00085 0.00288 0.00295 0.00401 0.00530 Eigenvalues --- 0.00677 0.01012 0.01276 0.01530 0.01561 Eigenvalues --- 0.01790 0.01834 0.01991 0.02108 0.02120 Eigenvalues --- 0.02173 0.02182 0.02197 0.02210 0.02221 Eigenvalues --- 0.02225 0.02229 0.02237 0.02257 0.02268 Eigenvalues --- 0.02277 0.02303 0.02312 0.02328 0.02501 Eigenvalues --- 0.02509 0.02535 0.02828 0.02948 0.03930 Eigenvalues --- 0.04885 0.04931 0.05405 0.05582 0.05659 Eigenvalues --- 0.05739 0.05869 0.06332 0.06690 0.07330 Eigenvalues --- 0.07562 0.08129 0.08498 0.09374 0.12428 Eigenvalues --- 0.14460 0.15046 0.15574 0.15975 0.15992 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16023 0.16095 0.16106 0.16713 0.16935 Eigenvalues --- 0.17845 0.19159 0.20364 0.21892 0.22067 Eigenvalues --- 0.22661 0.22983 0.23008 0.23765 0.23978 Eigenvalues --- 0.24153 0.24570 0.24828 0.24850 0.25007 Eigenvalues --- 0.25137 0.25823 0.25983 0.26745 0.27256 Eigenvalues --- 0.27593 0.28565 0.29471 0.30222 0.31346 Eigenvalues --- 0.32164 0.32691 0.33478 0.34569 0.34632 Eigenvalues --- 0.34732 0.34802 0.34867 0.34987 0.35154 Eigenvalues --- 0.35503 0.35522 0.35539 0.35580 0.35625 Eigenvalues --- 0.35705 0.35748 0.35811 0.36031 0.36196 Eigenvalues --- 0.36302 0.40392 0.42182 0.42720 0.42851 Eigenvalues --- 0.43268 0.43409 0.44880 0.45690 0.46186 Eigenvalues --- 0.46865 0.47105 0.47405 0.47783 0.48118 Eigenvalues --- 0.48279 0.49266 0.49894 0.50394 0.52316 Eigenvalues --- 0.52920 0.53405 0.55196 0.56265 0.61501 Eigenvalues --- 0.63684 0.67025 1.29512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.11292339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78691 0.21309 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 0.00000 2.74460 R9 2.53261 0.00000 -0.00000 0.00000 0.00000 2.53261 R10 2.44601 0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 -0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 -0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 -0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 -0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 -0.00000 -0.00000 0.00000 0.00000 1.87882 A3 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 -0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 -0.00000 0.00000 0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 -0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 0.00000 -0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 -0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 -0.00000 -0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 -0.00000 0.00000 0.00000 1.91768 A19 1.90045 0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 -0.00000 -0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 0.00000 1.94785 A22 1.89197 0.00000 -0.00000 0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94246 0.00000 -0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 -0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 -0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 -0.00000 0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 -0.00000 0.00000 0.00000 1.93324 A32 1.92022 -0.00000 -0.00000 0.00000 0.00000 1.92022 A33 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89635 0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 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2.14383 0.00000 0.00000 -0.00000 0.00000 2.14383 A56 2.21121 0.00000 -0.00000 0.00000 -0.00000 2.21121 A57 1.92338 0.00000 -0.00000 0.00000 0.00000 1.92338 A58 2.11000 -0.00000 0.00000 -0.00000 0.00000 2.11000 A59 2.24979 -0.00000 -0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 -0.00000 -0.00000 0.00000 -0.00000 2.06847 A61 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A62 2.13127 0.00000 0.00000 0.00000 0.00000 2.13127 A63 2.12227 -0.00000 -0.00000 0.00000 -0.00000 2.12227 A64 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 0.00000 0.00000 -0.00000 0.00000 2.07461 A66 1.99955 -0.00000 -0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 0.00000 -0.00000 0.00000 0.00000 2.12559 A68 2.15804 0.00000 0.00000 -0.00000 -0.00000 2.15804 A69 2.10863 0.00000 -0.00000 0.00000 0.00000 2.10863 A70 2.10041 -0.00000 -0.00000 0.00000 -0.00000 2.10041 A71 2.07412 -0.00000 0.00000 -0.00000 0.00000 2.07412 A72 2.10835 0.00000 -0.00000 0.00000 -0.00000 2.10835 A73 2.07450 0.00000 0.00000 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3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.483670D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743827 2.565070 2 9 0 -3.543919 -1.092380 1.743312 3 9 0 -7.012260 -1.094052 -1.394658 4 8 0 -0.864934 0.257829 -1.278702 5 7 0 -2.114341 2.041054 0.697268 6 7 0 1.541054 -1.028286 0.241964 7 7 0 -1.823940 2.732780 -0.429218 8 7 0 -3.466225 3.759427 0.714467 9 7 0 8.629807 0.991796 -1.645813 10 6 0 -1.554004 -0.222503 -0.148053 11 6 0 -0.891254 -1.574426 0.258635 12 6 0 -1.417107 0.803484 1.000073 13 6 0 -3.033841 -0.459027 -0.479763 14 6 0 -0.807066 -2.534095 -0.932197 15 6 0 0.474438 -1.399997 0.874074 16 6 0 -3.958615 -0.880204 0.471246 17 6 0 -3.520147 -0.263899 -1.771322 18 6 0 2.646801 -0.984813 1.067098 19 6 0 -5.295199 -1.101242 0.199447 20 6 0 -4.854828 -0.472613 -2.096982 21 6 0 -3.095989 2.667830 1.360331 22 6 0 2.403130 -1.339570 2.362630 23 6 0 -5.719286 -0.887645 -1.100515 24 6 0 3.942756 -0.568976 0.499847 25 6 0 -2.662302 3.750476 -0.374526 26 6 0 5.123745 -0.629146 1.248031 27 6 0 4.000759 -0.101198 -0.816932 28 6 0 6.329859 -0.228361 0.701854 29 6 0 5.202468 0.301229 -1.373880 30 6 0 6.374304 0.240236 -0.615015 31 6 0 7.622246 0.655954 -1.185738 32 1 0 -1.536908 -2.014338 1.022456 33 1 0 -0.359604 1.030089 1.143006 34 1 0 -1.830301 0.414706 1.928987 35 1 0 -0.148692 -2.126440 -1.698751 36 1 0 -1.794592 -2.698529 -1.367329 37 1 0 -0.410366 -3.498504 -0.607863 38 1 0 -1.055014 1.212112 -1.357854 39 1 0 -2.820806 0.053025 -2.534424 40 1 0 -5.976134 -1.427354 0.974984 41 1 0 -5.224459 -0.319194 -3.103422 42 1 0 -3.498473 2.302298 2.294175 43 1 0 3.089276 -1.380413 3.194722 44 1 0 -2.688795 4.508213 -1.144572 45 1 0 5.108286 -0.998654 2.266764 46 1 0 3.087366 -0.056727 -1.396386 47 1 0 7.239446 -0.279349 1.288858 48 1 0 5.237952 0.664045 -2.394598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417496 0.000000 3 F 8.735703 4.677205 0.000000 4 O 4.623908 4.258238 6.295287 0.000000 5 N 5.099317 3.599488 6.180182 2.940300 0.000000 6 N 2.557119 5.302368 8.708733 3.123347 4.794795 7 N 5.968005 4.723353 6.518848 2.786880 1.353436 8 N 7.173868 4.960301 6.370167 4.795897 2.186479 9 N 9.346069 12.807403 15.782525 9.530141 11.046614 10 C 3.869301 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077867 6.358525 2.391915 3.841879 12 C 3.690893 2.944492 6.375038 2.407375 1.452379 13 C 5.021831 2.367145 4.131357 2.419988 2.912264 14 C 3.907873 4.089896 6.386863 2.813939 5.029524 15 C 1.747039 4.122790 7.828882 3.029315 4.309741 16 C 5.222607 1.354674 3.584980 3.732063 3.462106 17 C 6.261440 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228471 9.968431 4.402183 5.653416 19 C 6.520808 2.334647 2.342973 4.864077 4.498856 20 C 7.398284 4.104930 2.352436 4.137920 4.651519 21 C 5.973695 3.806114 6.089245 4.213100 1.340199 22 C 1.716439 5.984317 10.140368 5.146963 5.882992 23 C 7.482403 3.586292 1.341979 4.990851 4.980454 24 C 3.982000 7.607264 11.130014 5.192372 6.598459 25 C 7.103099 5.358707 6.590315 4.030713 2.090724 26 C 4.704289 8.694152 12.429101 6.560136 7.734546 27 C 4.972035 8.028665 11.072764 4.900724 6.654058 28 C 6.077263 9.966076 13.533548 7.478237 8.743843 29 C 6.288565 9.389266 12.294178 6.068304 7.800791 30 C 6.761107 10.281475 13.475469 7.269619 8.776225 31 C 8.190990 11.675583 14.740248 8.497021 10.013258 32 H 2.769560 2.323301 6.055480 3.302971 4.109182 33 H 3.307889 3.873643 7.430313 2.591605 2.073604 34 H 3.421684 2.289601 6.338428 3.353478 2.059810 35 H 4.373714 4.944153 6.947435 2.524714 5.193524 36 H 4.778750 3.913559 5.458860 3.100350 5.179618 37 H 3.806126 4.597457 7.070038 3.842746 5.940842 38 H 5.232137 4.595929 6.388155 0.976243 2.456185 39 H 6.478034 4.487078 4.492565 2.333284 3.859428 40 H 6.916152 2.572587 2.607653 5.834664 5.198117 41 H 8.356037 5.187761 2.591623 4.761094 5.448747 42 H 5.871214 3.439383 6.122857 4.886802 2.129362 43 H 2.452216 6.796237 11.098894 6.191215 6.709795 44 H 8.040910 6.359069 7.080979 4.627118 3.131971 45 H 4.434233 8.668532 12.661862 7.058926 7.991839 46 H 4.900543 7.409738 10.152758 3.966544 5.986805 47 H 6.776526 10.823516 14.525017 8.518327 9.655443 48 H 7.110700 9.865525 12.416057 6.217351 8.093948 6 7 8 9 10 6 N 0.000000 7 N 5.091099 0.000000 8 N 6.943940 2.249248 0.000000 9 N 7.608866 10.667332 12.631101 0.000000 10 C 3.221923 2.980875 4.500699 10.364739 0.000000 11 C 2.492925 4.460389 5.940391 10.043059 1.559592 12 C 3.561016 2.435276 3.608054 10.391182 1.545828 13 C 4.666327 3.413802 4.405507 11.811234 1.534891 14 C 3.026514 5.387671 7.027876 10.099294 2.552696 15 C 1.294373 4.905197 6.494147 8.864567 2.558478 16 C 5.506438 4.292007 4.672021 12.901732 2.568706 17 C 5.500306 3.695733 4.729609 12.215314 2.549987 18 C 1.380366 6.003914 7.746047 6.860265 4.438972 19 C 6.836775 5.210046 5.218859 14.201816 3.858688 20 C 6.832770 4.716170 5.267127 13.571420 3.841395 21 C 6.034417 2.196545 1.321286 12.220486 3.606517 22 C 2.310259 6.499737 7.947676 7.763658 4.817705 23 C 7.384752 5.360208 5.474095 14.481923 4.324253 24 C 2.458788 6.709660 8.583364 5.385937 5.545646 25 C 6.394125 1.319677 1.353617 11.693512 4.130881 26 C 3.742613 7.898484 9.660841 4.826412 6.834233 27 C 2.833884 6.489135 8.544323 4.828019 5.596205 28 C 4.876888 8.748264 10.576667 3.505721 7.929545 29 C 4.217169 7.495014 9.563816 3.506777 6.886716 30 C 5.069898 8.570794 10.535096 2.591270 7.955517 31 C 6.469612 9.701338 11.670326 1.157428 9.276424 32 H 3.324954 4.972411 6.095365 10.932456 2.140340 33 H 2.943006 2.741410 4.157406 9.412146 2.159262 34 H 4.036621 3.306757 3.916435 11.069150 2.190084 35 H 2.797778 5.294354 7.174474 9.316021 2.829230 36 H 4.062766 5.511808 6.988091 11.061833 2.770419 37 H 3.260710 6.392105 7.985261 10.147161 3.500217 38 H 3.783962 1.940630 4.073974 9.691606 1.941836 39 H 5.282365 3.550594 4.970842 11.523344 2.715781 40 H 7.563378 6.043113 5.768033 15.035105 4.718910 41 H 7.580672 5.294284 5.856860 13.992284 4.713363 42 H 6.379749 3.225871 2.149358 12.819364 4.014979 43 H 3.352576 7.361453 8.691618 7.730177 5.837376 44 H 7.104008 2.100444 2.149675 11.862849 4.965931 45 H 4.101931 8.321519 9.928303 5.627722 7.128805 46 H 2.453405 5.730419 7.871994 5.646261 4.809172 47 H 5.841965 9.704106 11.456571 3.487292 8.910259 48 H 4.845874 7.616607 9.747326 3.488952 7.208578 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904518 3.077195 0.000000 15 C 1.508080 2.906742 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825868 4.481563 17 C 3.570613 3.639054 1.393805 3.635757 4.923976 18 C 3.676831 4.440478 5.910915 4.280964 2.220089 19 C 4.429688 4.394153 2.446938 4.845309 5.816621 20 C 4.740553 4.799803 2.435483 4.689436 6.171571 21 C 4.906254 2.534603 3.628642 6.128204 5.434299 22 C 3.915983 4.587315 6.198001 4.752698 2.437069 23 C 5.062494 5.077512 2.789383 5.183534 6.521021 24 C 4.943356 5.555359 7.045894 5.336034 3.586066 25 C 5.647308 3.482068 4.227178 6.576377 6.158369 26 C 6.168685 6.700497 8.340289 6.599754 4.727590 27 C 5.221019 5.785606 7.051760 5.389569 4.120839 28 C 7.358860 7.821070 9.440779 7.676083 5.973973 29 C 6.581538 7.050297 8.319508 6.659478 5.504701 30 C 7.539536 7.976957 9.435065 7.705167 6.302076 31 C 8.918548 9.301045 10.737493 9.016318 7.717572 32 H 1.092618 2.820456 2.629916 2.150229 2.108304 33 H 2.801475 1.090914 3.464447 4.148506 2.583267 34 H 2.761979 1.088466 2.830900 4.234243 3.117340 35 H 2.165059 4.180549 3.548279 1.089608 2.745076 36 H 2.173335 4.243959 2.709037 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717121 38 H 3.225623 2.420312 2.734868 3.778456 3.760829 39 H 3.764697 3.876368 2.128195 3.649036 4.958604 40 H 5.137196 5.075627 3.422139 5.619740 6.451419 41 H 5.626339 5.709204 3.420811 5.397533 7.033209 42 H 5.096077 2.872842 3.941513 6.406547 5.613172 43 H 4.950038 5.467484 7.200233 5.791712 3.496165 44 H 6.496048 4.465614 5.023395 7.292470 6.999137 45 H 6.352841 6.887160 8.609811 6.897994 4.855225 46 H 4.568580 5.174289 6.202517 4.638904 3.713052 47 H 8.297401 8.728793 10.425964 8.646579 6.869733 48 H 7.043974 7.472152 8.564487 6.993494 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633061 6.826975 0.000000 19 C 1.381734 2.781346 7.990102 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758077 4.310707 6.812299 4.515538 4.990883 22 C 6.652830 7.302865 1.365149 8.000027 8.562577 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907549 7.806804 1.474515 9.258151 9.173347 25 C 4.882515 4.336144 7.258637 5.549843 5.060485 26 C 9.118974 9.163338 2.508882 10.482213 10.525471 27 C 8.100486 7.582964 2.482649 9.404677 8.955328 28 C 10.311682 10.155810 3.777637 11.668604 11.532145 29 C 9.419432 8.749933 3.760813 10.707161 10.112908 30 C 10.450098 9.974535 4.269020 11.774558 11.348911 31 C 11.799225 11.195622 5.702845 13.109800 12.561107 32 H 2.730339 3.847397 4.308751 3.954217 4.807952 33 H 4.129572 4.489626 3.619953 5.458294 5.741314 34 H 2.886437 4.124121 4.769271 4.158717 5.113075 35 H 4.558235 3.852406 4.094876 5.580387 5.004143 36 H 3.371892 3.011340 5.346889 4.154559 3.853847 37 H 4.539828 4.635412 4.297721 5.500928 5.579134 38 H 4.019240 2.902833 4.940678 5.075033 4.221752 39 H 3.346577 1.082517 6.628935 3.863807 2.145902 40 H 2.150235 3.863638 8.634774 1.082349 3.406734 41 H 3.833451 2.163846 8.932693 3.394930 1.083091 42 H 3.696366 4.807713 7.076384 4.381802 5.368621 43 H 7.572338 8.342222 2.208861 8.907807 9.588276 44 H 5.767005 4.884364 7.970784 6.329748 5.514292 45 H 9.243733 9.554886 2.738303 10.607395 10.889566 46 H 7.335667 6.621384 2.669118 8.596807 7.983874 47 H 11.243935 11.186321 4.651800 12.608713 12.560761 48 H 9.755747 8.829147 4.627757 10.990567 10.160943 21 22 23 24 25 21 C 0.000000 22 C 6.877803 0.000000 23 C 5.057554 8.841451 0.000000 24 C 7.794952 2.536577 9.798865 0.000000 25 C 2.090439 7.684999 5.602176 7.940339 0.000000 26 C 8.857013 3.024695 11.097468 1.399334 9.079444 27 C 7.922867 3.767705 9.755930 1.398602 7.708923 28 C 9.882719 4.405924 12.201028 2.419729 9.891850 29 C 9.052132 4.948740 10.989670 2.419707 8.645844 30 C 9.974049 5.208875 12.155769 2.794668 9.697415 31 C 11.198690 6.619079 13.430801 4.228510 10.770611 32 H 4.946472 4.216074 4.823766 5.691126 6.037479 33 H 3.196440 3.838681 6.118601 4.634756 3.873736 34 H 2.646112 4.602985 5.098843 6.028122 4.138329 35 H 6.405433 4.860636 5.737945 4.898926 6.527630 36 H 6.158861 5.777563 4.330555 6.398320 6.582419 37 H 7.007855 4.626077 5.936659 5.362726 7.594299 38 H 3.697732 5.684351 5.121584 5.621480 3.161266 39 H 4.699154 7.294516 3.367809 7.439049 4.285024 40 H 5.021381 8.493841 2.159851 9.967294 6.293853 41 H 5.777352 9.439228 2.140006 9.853110 5.529352 42 H 1.080589 6.935187 5.160588 8.175311 3.149344 43 H 7.616480 1.079278 9.812372 2.940954 8.493892 44 H 3.134861 8.510273 6.188788 8.512310 1.080665 45 H 9.031880 2.728238 11.339630 2.159879 9.482230 46 H 7.297711 4.030393 8.850711 2.142379 6.971204 47 H 10.747659 5.066261 13.191203 3.402144 10.819008 48 H 9.357842 5.889135 11.141968 3.402306 8.718988 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433843 32 H 6.806904 6.140783 8.073322 7.518209 8.387592 33 H 5.729852 4.912630 6.821087 6.148381 7.004286 34 H 7.064848 6.465871 8.276932 7.770563 8.591736 35 H 6.222862 4.700761 7.165001 5.885068 7.023184 36 H 7.680224 6.374571 8.740135 7.612978 8.713964 37 H 6.504148 5.571663 7.605251 6.821192 7.746611 38 H 6.953987 5.251497 7.800879 6.323452 7.529351 39 H 8.825430 7.036143 9.710167 8.110572 9.395170 40 H 11.131891 10.222917 12.367282 11.552761 12.563529 41 H 11.230162 9.506850 12.165141 10.587589 11.875876 42 H 9.166811 8.467246 10.273064 9.652216 10.497009 43 H 2.914287 4.308197 4.247705 5.307129 5.285074 44 H 9.651569 8.130445 10.352804 8.945576 10.031740 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323037 3.266361 0.000000 34 H 9.955418 2.609239 1.777474 0.000000 35 H 8.269968 3.056907 4.252499 4.737691 0.000000 36 H 9.998118 2.499118 4.718428 4.534226 1.773728 37 H 9.061805 2.475841 4.855541 4.874940 1.772307 38 H 8.696768 4.038326 2.602120 3.469906 3.476141 39 H 10.547028 4.309730 4.531629 4.586279 3.548042 40 H 13.925689 4.478116 6.132917 4.635865 6.449547 41 H 13.025600 5.787436 6.596934 6.114251 5.568002 42 H 11.768204 4.909007 3.577178 2.545420 6.839460 43 H 6.624427 5.149969 4.681328 5.387650 5.914987 44 H 11.007232 6.968968 4.770271 5.190431 7.125858 45 H 4.580119 6.836558 5.939398 7.089123 6.680796 46 H 4.595369 5.573773 4.417158 5.955149 3.853208 47 H 2.673005 8.950170 7.712422 9.118760 8.180595 48 H 2.673250 8.046659 6.631837 8.289496 6.106303 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979971 4.813311 0.000000 39 H 3.160106 4.704808 2.417813 0.000000 40 H 4.958589 6.145961 6.051969 4.946065 0.000000 41 H 4.520978 6.285803 4.772439 2.497970 4.292602 42 H 6.427915 7.183839 4.527285 5.369714 4.667909 43 H 6.811895 5.585110 6.679991 8.355054 9.333333 44 H 7.265421 8.341871 3.684971 4.668813 7.108451 45 H 7.984105 6.705837 7.484090 9.328876 11.167670 46 H 5.550988 4.970083 4.332523 6.017780 9.468318 47 H 9.722222 8.513527 8.833324 10.767387 13.269061 48 H 7.862496 7.240354 6.401300 8.083098 11.894694 41 42 43 44 45 41 H 0.000000 42 H 6.243821 0.000000 43 H 10.483845 7.600775 0.000000 44 H 5.794009 4.164927 9.321561 0.000000 45 H 11.664741 9.218098 2.254606 10.136926 0.000000 46 H 8.489364 7.909394 4.778119 7.366555 4.288357 47 H 13.215243 11.089565 4.697719 11.287705 2.452660 48 H 10.532389 10.049556 6.327488 8.897950 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747189 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4852538000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2423 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000603 -0.000002803 -0.000001967 2 9 0.000000397 -0.000002014 -0.000000382 3 9 -0.000000239 0.000001182 0.000000323 4 8 -0.000000255 0.000001318 0.000000517 5 7 0.000000029 -0.000000877 0.000002741 6 7 0.000000121 -0.000000259 -0.000001353 7 7 -0.000000199 0.000000285 0.000003266 8 7 0.000000038 -0.000000912 0.000004819 9 7 -0.000000284 0.000002113 -0.000000591 10 6 -0.000000043 0.000000073 0.000000181 11 6 0.000000091 -0.000000304 -0.000001392 12 6 0.000000143 -0.000001153 0.000001224 13 6 -0.000000114 0.000000376 0.000000189 14 6 -0.000000072 0.000000937 -0.000002471 15 6 0.000000208 -0.000000916 -0.000001423 16 6 0.000000102 -0.000000690 -0.000000056 17 6 -0.000000328 0.000001717 0.000000541 18 6 0.000000194 -0.000001111 -0.000001490 19 6 0.000000140 -0.000000440 0.000000009 20 6 -0.000000412 0.000002019 0.000000557 21 6 0.000000201 -0.000001593 0.000003572 22 6 0.000000521 -0.000002368 -0.000001741 23 6 -0.000000180 0.000000941 0.000000256 24 6 0.000000135 -0.000000393 -0.000001293 25 6 -0.000000276 0.000000306 0.000004653 26 6 0.000000356 -0.000001125 -0.000001570 27 6 -0.000000135 0.000001027 -0.000000894 28 6 0.000000149 -0.000000460 -0.000001476 29 6 -0.000000165 0.000001624 -0.000000561 30 6 -0.000000069 0.000000921 -0.000000972 31 6 -0.000000545 0.000001452 -0.000000597 32 1 0.000000297 -0.000001173 -0.000001759 33 1 0.000000176 -0.000001238 0.000001265 34 1 0.000000368 -0.000002156 0.000000900 35 1 -0.000000252 0.000001783 -0.000002137 36 1 -0.000000153 0.000001372 -0.000002415 37 1 0.000000012 0.000000616 -0.000003547 38 1 -0.000000295 0.000001391 0.000001586 39 1 -0.000000498 0.000002555 0.000000712 40 1 0.000000246 -0.000001301 -0.000000243 41 1 -0.000000611 0.000003077 0.000000780 42 1 0.000000381 -0.000002579 0.000003230 43 1 0.000000691 -0.000003281 -0.000001991 44 1 -0.000000405 0.000001081 0.000005421 45 1 0.000000477 -0.000002205 -0.000001970 46 1 -0.000000272 0.000001556 -0.000000588 47 1 0.000000239 -0.000001074 -0.000001628 48 1 -0.000000514 0.000002705 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005421 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000057 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 38 DE= -2.73D-12 DEPred=-3.48D-12 R= 7.83D-01 Trust test= 7.83D-01 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00072 0.00295 0.00304 0.00370 0.00535 Eigenvalues --- 0.00725 0.01009 0.01283 0.01520 0.01575 Eigenvalues --- 0.01824 0.01836 0.01995 0.02110 0.02121 Eigenvalues --- 0.02173 0.02183 0.02201 0.02213 0.02222 Eigenvalues --- 0.02224 0.02234 0.02237 0.02264 0.02271 Eigenvalues --- 0.02277 0.02305 0.02312 0.02329 0.02500 Eigenvalues --- 0.02526 0.02536 0.02838 0.02947 0.03947 Eigenvalues --- 0.04830 0.04923 0.05420 0.05586 0.05676 Eigenvalues --- 0.05762 0.05852 0.06326 0.06679 0.07341 Eigenvalues --- 0.07574 0.08163 0.08468 0.09363 0.12500 Eigenvalues --- 0.14611 0.15173 0.15361 0.15976 0.15991 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16024 0.16097 0.16108 0.16703 0.16956 Eigenvalues --- 0.17920 0.18805 0.20352 0.21875 0.22034 Eigenvalues --- 0.22674 0.22820 0.23209 0.23877 0.24030 Eigenvalues --- 0.24150 0.24584 0.24783 0.24859 0.25001 Eigenvalues --- 0.25094 0.25843 0.26004 0.26718 0.27224 Eigenvalues --- 0.27786 0.28529 0.29491 0.30318 0.31238 Eigenvalues --- 0.32160 0.32631 0.33832 0.34568 0.34669 Eigenvalues --- 0.34791 0.34826 0.34919 0.35003 0.35165 Eigenvalues --- 0.35478 0.35521 0.35526 0.35590 0.35626 Eigenvalues --- 0.35709 0.35768 0.35811 0.36059 0.36187 Eigenvalues --- 0.36302 0.40513 0.42175 0.42669 0.42816 Eigenvalues --- 0.43123 0.43292 0.44904 0.45789 0.46257 Eigenvalues --- 0.46861 0.47116 0.47482 0.47884 0.48148 Eigenvalues --- 0.48257 0.49238 0.50343 0.50522 0.52143 Eigenvalues --- 0.52922 0.53345 0.55228 0.56295 0.61661 Eigenvalues --- 0.63690 0.66972 1.29562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-7.88624104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40741 0.59259 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 0.00000 2.49383 R13 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0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 -0.00000 0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 -0.00000 0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -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 0.000062 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.073429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747301 -1.743840 2.565063 2 9 0 -3.543914 -1.092379 1.743314 3 9 0 -7.012267 -1.094043 -1.394642 4 8 0 -0.864937 0.257820 -1.278712 5 7 0 -2.114331 2.041051 0.697262 6 7 0 1.541052 -1.028292 0.241960 7 7 0 -1.823940 2.732771 -0.429230 8 7 0 -3.466201 3.759435 0.714472 9 7 0 8.629803 0.991817 -1.645797 10 6 0 -1.554004 -0.222508 -0.148059 11 6 0 -0.891256 -1.574433 0.258627 12 6 0 -1.417100 0.803480 1.000066 13 6 0 -3.033843 -0.459029 -0.479763 14 6 0 -0.807069 -2.534101 -0.932206 15 6 0 0.474436 -1.400006 0.874067 16 6 0 -3.958614 -0.880202 0.471250 17 6 0 -3.520153 -0.263902 -1.771321 18 6 0 2.646797 -0.984819 1.067095 19 6 0 -5.295200 -1.101236 0.199456 20 6 0 -4.854836 -0.472612 -2.096976 21 6 0 -3.095965 2.667838 1.360335 22 6 0 2.403126 -1.339579 2.362627 23 6 0 -5.719291 -0.887640 -1.100505 24 6 0 3.942753 -0.568977 0.499848 25 6 0 -2.662292 3.750474 -0.374531 26 6 0 5.123739 -0.629137 1.248037 27 6 0 4.000758 -0.101203 -0.816933 28 6 0 6.329853 -0.228346 0.701863 29 6 0 5.202467 0.301229 -1.373877 30 6 0 6.374300 0.240247 -0.615007 31 6 0 7.622242 0.655970 -1.185726 32 1 0 -1.536911 -2.014345 1.022448 33 1 0 -0.359596 1.030081 1.142994 34 1 0 -1.830292 0.414703 1.928981 35 1 0 -0.148692 -2.126446 -1.698759 36 1 0 -1.794594 -2.698530 -1.367340 37 1 0 -0.410372 -3.498511 -0.607872 38 1 0 -1.055017 1.212103 -1.357865 39 1 0 -2.820814 0.053019 -2.534426 40 1 0 -5.976133 -1.427346 0.974996 41 1 0 -5.224471 -0.319193 -3.103414 42 1 0 -3.498440 2.302313 2.294186 43 1 0 3.089271 -1.380421 3.194719 44 1 0 -2.688789 4.508208 -1.144579 45 1 0 5.108278 -0.998640 2.266771 46 1 0 3.087368 -0.056740 -1.396390 47 1 0 7.239437 -0.279325 1.288872 48 1 0 5.237953 0.664041 -2.394596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417488 0.000000 3 F 8.735697 4.677205 0.000000 4 O 4.623912 4.258238 6.295287 0.000000 5 N 5.099316 3.599488 6.180182 2.940301 0.000000 6 N 2.557119 5.302363 8.708735 3.123350 4.794789 7 N 5.968008 4.723350 6.518840 2.786877 1.353436 8 N 7.173864 4.960308 6.370181 4.795901 2.186479 9 N 9.346069 12.807393 15.782530 9.530141 11.046594 10 C 3.869301 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358525 2.391915 3.841879 12 C 3.690892 2.944492 6.375038 2.407375 1.452379 13 C 5.021828 2.367145 4.131357 2.419988 2.912265 14 C 3.907872 4.089901 6.386869 2.813936 5.029524 15 C 1.747038 4.122785 7.828881 3.029318 4.309739 16 C 5.222601 1.354674 3.584980 3.732064 3.462106 17 C 6.261438 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228462 9.968431 4.402186 5.653407 19 C 6.520801 2.334647 2.342973 4.864077 4.498856 20 C 7.398281 4.104931 2.352436 4.137920 4.651519 21 C 5.973690 3.806122 6.089259 4.213104 1.340199 22 C 1.716439 5.984307 10.140364 5.146967 5.882986 23 C 7.482398 3.586292 1.341979 4.990851 4.980455 24 C 3.982000 7.607255 11.130016 5.192374 6.598446 25 C 7.103100 5.358708 6.590316 4.030715 2.090724 26 C 4.704288 8.694141 12.429100 6.560137 7.734528 27 C 4.972035 8.028659 11.072769 4.900727 6.654048 28 C 6.077263 9.966065 13.533549 7.478238 8.743823 29 C 6.288566 9.389260 12.294183 6.068306 7.800778 30 C 6.761107 10.281466 13.475472 7.269619 8.776207 31 C 8.190990 11.675574 14.740252 8.497021 10.013239 32 H 2.769560 2.323301 6.055477 3.302971 4.109184 33 H 3.307890 3.873642 7.430312 2.591605 2.073604 34 H 3.421680 2.289600 6.338427 3.353478 2.059810 35 H 4.373713 4.944157 6.947446 2.524712 5.193523 36 H 4.778751 3.913567 5.458867 3.100343 5.179618 37 H 3.806126 4.597459 7.070042 3.842744 5.940842 38 H 5.232142 4.595928 6.388153 0.976243 2.456185 39 H 6.478035 4.487078 4.492565 2.333285 3.859429 40 H 6.916144 2.572587 2.607652 5.834664 5.198118 41 H 8.356034 5.187761 2.591623 4.761094 5.448748 42 H 5.871205 3.439398 6.122881 4.886807 2.129362 43 H 2.452216 6.796225 11.098888 6.191218 6.709787 44 H 8.040912 6.359068 7.080976 4.627119 3.131971 45 H 4.434233 8.668519 12.661859 7.058927 7.991819 46 H 4.900544 7.409736 10.152764 3.966549 5.986801 47 H 6.776525 10.823504 14.525016 8.518327 9.655420 48 H 7.110701 9.865520 12.416065 6.217353 8.093938 6 7 8 9 10 6 N 0.000000 7 N 5.091097 0.000000 8 N 6.943932 2.249248 0.000000 9 N 7.608867 10.667319 12.631069 0.000000 10 C 3.221922 2.980872 4.500704 10.364735 0.000000 11 C 2.492925 4.460387 5.940394 10.043059 1.559592 12 C 3.561008 2.435276 3.608054 10.391166 1.545828 13 C 4.666327 3.413796 4.405516 11.811233 1.534891 14 C 3.026516 5.387666 7.027882 10.099300 2.552696 15 C 1.294373 4.905197 6.494145 8.864567 2.558479 16 C 5.506436 4.292001 4.672030 12.901728 2.568706 17 C 5.500309 3.695726 4.729621 12.215319 2.549987 18 C 1.380366 6.003911 7.746034 6.860265 4.438970 19 C 6.836774 5.210039 5.218870 14.201815 3.858688 20 C 6.832774 4.716163 5.267141 13.571426 3.841395 21 C 6.034408 2.196545 1.321286 12.220455 3.606522 22 C 2.310259 6.499737 7.947664 7.763658 4.817704 23 C 7.384753 5.360200 5.474108 14.481927 4.324253 24 C 2.458788 6.709655 8.583345 5.385936 5.545644 25 C 6.394120 1.319677 1.353617 11.693490 4.130882 26 C 3.742614 7.898474 9.660814 4.826412 6.834229 27 C 2.833884 6.489131 8.544309 4.828019 5.596203 28 C 4.876888 8.748253 10.576637 3.505721 7.929541 29 C 4.217169 7.495008 9.563797 3.506777 6.886714 30 C 5.069898 8.570783 10.535069 2.591270 7.955514 31 C 6.469613 9.701326 11.670296 1.157428 9.276420 32 H 3.324954 4.972410 6.095370 10.932457 2.140340 33 H 2.942996 2.741413 4.157403 9.412125 2.159262 34 H 4.036612 3.306757 3.916435 11.069132 2.190084 35 H 2.797779 5.294350 7.174479 9.316026 2.829231 36 H 4.062768 5.511800 6.988099 11.061838 2.770417 37 H 3.260714 6.392102 7.985266 10.147172 3.500217 38 H 3.783965 1.940627 4.073977 9.691603 1.941836 39 H 5.282370 3.550588 4.970854 11.523352 2.715781 40 H 7.563376 6.043107 5.768044 15.035101 4.718910 41 H 7.580677 5.294276 5.856875 13.992294 4.713363 42 H 6.379737 3.225871 2.149358 12.819327 4.014986 43 H 3.352576 7.361454 8.691603 7.730176 5.837374 44 H 7.104005 2.100444 2.149675 11.862831 4.965931 45 H 4.101931 8.321508 9.928273 5.627722 7.128801 46 H 2.453405 5.730420 7.871989 5.646261 4.809173 47 H 5.841966 9.704092 11.456536 3.487292 8.910253 48 H 4.845874 7.616602 9.747311 3.488952 7.208577 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077198 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825873 4.481561 17 C 3.570613 3.639054 1.393805 3.635759 4.923977 18 C 3.676831 4.440469 5.910914 4.280966 2.220089 19 C 4.429688 4.394152 2.446938 4.845315 5.816619 20 C 4.740553 4.799803 2.435483 4.689440 6.171572 21 C 4.906258 2.534603 3.628653 6.128210 5.434296 22 C 3.915983 4.587309 6.197998 4.752700 2.437069 23 C 5.062494 5.077512 2.789383 5.183540 6.521020 24 C 4.943356 5.555347 7.045893 5.336037 3.586066 25 C 5.647308 3.482068 4.227179 6.576377 6.158369 26 C 6.168686 6.700482 8.340286 6.599760 4.727591 27 C 5.221019 5.785596 7.051761 5.389571 4.120840 28 C 7.358861 7.821053 9.440776 7.676089 5.973973 29 C 6.581538 7.050286 8.319509 6.659481 5.504701 30 C 7.539537 7.976943 9.435064 7.705172 6.302077 31 C 8.918548 9.301029 10.737492 9.016324 7.717572 32 H 1.092618 2.820459 2.629914 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148503 2.583264 34 H 2.761979 1.088466 2.830900 4.234244 3.117335 35 H 2.165059 4.180547 3.548285 1.089608 2.745075 36 H 2.173335 4.243959 2.709040 1.091597 3.443628 37 H 2.164290 4.701711 4.017146 1.092084 2.717123 38 H 3.225623 2.420313 2.734867 3.778453 3.760832 39 H 3.764696 3.876369 2.128195 3.649037 4.958607 40 H 5.137196 5.075627 3.422139 5.619746 6.451416 41 H 5.626340 5.709204 3.420811 5.397537 7.033211 42 H 5.096083 2.872842 3.941529 6.406557 5.613167 43 H 4.950038 5.467477 7.200229 5.791714 3.496165 44 H 6.496048 4.465614 5.023394 7.292468 6.999137 45 H 6.352842 6.887143 8.609807 6.898002 4.855226 46 H 4.568580 5.174284 6.202520 4.638903 3.713052 47 H 8.297402 8.728775 10.425960 8.646587 6.869733 48 H 7.043974 7.472142 8.564489 6.993496 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633056 6.826976 0.000000 19 C 1.381734 2.781346 7.990098 0.000000 20 C 2.750478 1.389601 8.157709 2.421299 0.000000 21 C 3.758088 4.310720 6.812284 4.515551 4.990898 22 C 6.652824 7.302865 1.365149 8.000021 8.562576 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907545 7.806807 1.474515 9.258148 9.173350 25 C 4.882516 4.336146 7.258631 5.549843 5.060487 26 C 9.118967 9.163339 2.508882 10.482208 10.525473 27 C 8.100485 7.582970 2.482649 9.404677 8.955334 28 C 10.311676 10.155812 3.777638 11.668599 11.532148 29 C 9.419431 8.749939 3.760813 10.707161 10.112915 30 C 10.450094 9.974539 4.269020 11.774556 11.348917 31 C 11.799221 11.195626 5.702845 13.109798 12.561113 32 H 2.730337 3.847394 4.308751 3.954215 4.807948 33 H 4.129571 4.489627 3.619942 5.458294 5.741314 34 H 2.886437 4.124121 4.769259 4.158716 5.113074 35 H 4.558241 3.852413 4.094877 5.580396 5.004152 36 H 3.371900 3.011340 5.346891 4.154568 3.853850 37 H 4.539831 4.635412 4.297727 5.500931 5.579136 38 H 4.019238 2.902832 4.940681 5.075031 4.221751 39 H 3.346577 1.082517 6.628940 3.863807 2.145902 40 H 2.150235 3.863638 8.634769 1.082349 3.406734 41 H 3.833451 2.163846 8.932697 3.394930 1.083091 42 H 3.696385 4.807731 7.076364 4.381825 5.368642 43 H 7.572330 8.342221 2.208861 8.907799 9.588274 44 H 5.767003 4.884363 7.970780 6.329746 5.514290 45 H 9.243725 9.554887 2.738303 10.607388 10.889566 46 H 7.335668 6.621391 2.669118 8.596810 7.983882 47 H 11.243928 11.186322 4.651800 12.608707 12.560764 48 H 9.755747 8.829155 4.627757 10.990570 10.160952 21 22 23 24 25 21 C 0.000000 22 C 6.877789 0.000000 23 C 5.057568 8.841447 0.000000 24 C 7.794932 2.536577 9.798865 0.000000 25 C 2.090439 7.684994 5.602176 7.940328 0.000000 26 C 8.856985 3.024694 11.097467 1.399334 9.079427 27 C 7.922851 3.767705 9.755934 1.398602 7.708915 28 C 9.882688 4.405924 12.201028 2.419729 9.891831 29 C 9.052112 4.948740 10.989674 2.419707 8.645833 30 C 9.974021 5.208875 12.155772 2.794668 9.697398 31 C 11.198660 6.619078 13.430804 4.228510 10.770591 32 H 4.946479 4.216074 4.823763 5.691126 6.037480 33 H 3.196436 3.838675 6.118601 4.634741 3.873736 34 H 2.646111 4.602975 5.098843 6.028108 4.138328 35 H 6.405438 4.860636 5.737954 4.898928 6.527630 36 H 6.158871 5.777565 4.330562 6.398323 6.582418 37 H 7.007861 4.626081 5.936662 5.362734 7.594299 38 H 3.697735 5.684355 5.121583 5.621481 3.161267 39 H 4.699165 7.294519 3.367809 7.439055 4.285026 40 H 5.021393 8.493833 2.159851 9.967289 6.293853 41 H 5.777366 9.439228 2.140006 9.853115 5.529354 42 H 1.080589 6.935167 5.160611 8.175286 3.149344 43 H 7.616463 1.079278 9.812367 2.940953 8.493887 44 H 3.134861 8.510271 6.188785 8.512303 1.080665 45 H 9.031849 2.728237 11.339626 2.159879 9.482211 46 H 7.297703 4.030394 8.850717 2.142379 6.971203 47 H 10.747624 5.066260 13.191202 3.402144 10.818985 48 H 9.357826 5.889135 11.141974 3.402306 8.718980 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140783 8.073323 7.518209 8.387592 33 H 5.729834 4.912617 6.821067 6.148366 7.004267 34 H 7.064830 6.465860 8.276913 7.770550 8.591719 35 H 6.222867 4.700762 7.165007 5.885071 7.023189 36 H 7.680229 6.374572 8.740141 7.612980 8.713969 37 H 6.504160 5.571668 7.605263 6.821199 7.746621 38 H 6.953986 5.251499 7.800877 6.323453 7.529349 39 H 8.825434 7.036151 9.710172 8.110581 9.395177 40 H 11.131884 10.222916 12.367275 11.552760 12.563525 41 H 11.230167 9.506859 12.165147 10.587599 11.875885 42 H 9.166777 8.467226 10.273026 9.652192 10.496977 43 H 2.914286 4.308197 4.247704 5.307129 5.285073 44 H 9.651555 8.130441 10.352787 8.945568 10.031726 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323017 3.266364 0.000000 34 H 9.955400 2.609243 1.777474 0.000000 35 H 8.269973 3.056907 4.252494 4.737690 0.000000 36 H 9.998122 2.499119 4.718426 4.534229 1.773728 37 H 9.061816 2.475840 4.855539 4.874940 1.772307 38 H 8.696766 4.038326 2.602122 3.469907 3.476139 39 H 10.547035 4.309727 4.531630 4.586279 3.548048 40 H 13.925685 4.478114 6.132917 4.635864 6.449556 41 H 13.025609 5.787432 6.596934 6.114251 5.568011 42 H 11.768168 4.909017 3.577172 2.545420 6.839468 43 H 6.624426 5.149969 4.681322 5.387639 5.914988 44 H 11.007215 6.968969 4.770273 5.190431 7.125858 45 H 4.580118 6.836559 5.939380 7.089104 6.680802 46 H 4.595369 5.573773 4.417150 5.955143 3.853205 47 H 2.673005 8.950171 7.712401 9.118739 8.180602 48 H 2.673250 8.046659 6.631823 8.289485 6.106304 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979964 4.813309 0.000000 39 H 3.160101 4.704807 2.417811 0.000000 40 H 4.958600 6.145965 6.051968 4.946065 0.000000 41 H 4.520979 6.285805 4.772437 2.497970 4.292602 42 H 6.427931 7.183847 4.527289 5.369729 4.667931 43 H 6.811897 5.585115 6.679995 8.355056 9.333323 44 H 7.265417 8.341870 3.684971 4.668813 7.108448 45 H 7.984112 6.705851 7.484089 9.328879 11.167661 46 H 5.550986 4.970084 4.332528 6.017789 9.468320 47 H 9.722229 8.513541 8.833320 10.767392 13.269053 48 H 7.862497 7.240359 6.401301 8.083108 11.894695 41 42 43 44 45 41 H 0.000000 42 H 6.243842 0.000000 43 H 10.483844 7.600751 0.000000 44 H 5.794007 4.164927 9.321558 0.000000 45 H 11.664744 9.218061 2.254604 10.136910 0.000000 46 H 8.489374 7.909384 4.778119 7.366556 4.288357 47 H 13.215248 11.089523 4.697718 11.287686 2.452659 48 H 10.532402 10.049536 6.327489 8.897944 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747189 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4854748640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2612. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3500 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2612. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3313 2885. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000605 -0.000002723 -0.000001899 2 9 0.000000381 -0.000002029 -0.000000333 3 9 -0.000000242 0.000001172 0.000000305 4 8 -0.000000260 0.000001308 0.000000555 5 7 -0.000000017 -0.000000814 0.000002784 6 7 0.000000056 -0.000000225 -0.000001320 7 7 -0.000000065 0.000000444 0.000003473 8 7 -0.000000087 -0.000001062 0.000004788 9 7 -0.000000439 0.000002026 -0.000000553 10 6 -0.000000058 0.000000102 0.000000146 11 6 0.000000133 -0.000000373 -0.000001417 12 6 0.000000182 -0.000001126 0.000001206 13 6 -0.000000103 0.000000346 0.000000236 14 6 -0.000000092 0.000000951 -0.000002440 15 6 0.000000215 -0.000000888 -0.000001500 16 6 0.000000138 -0.000000649 -0.000000181 17 6 -0.000000314 0.000001736 0.000000556 18 6 0.000000272 -0.000001071 -0.000001456 19 6 0.000000098 -0.000000457 -0.000000028 20 6 -0.000000391 0.000002019 0.000000537 21 6 0.000000146 -0.000001646 0.000003500 22 6 0.000000504 -0.000002427 -0.000001793 23 6 -0.000000180 0.000000900 0.000000351 24 6 0.000000145 -0.000000386 -0.000001282 25 6 -0.000000204 0.000000335 0.000004549 26 6 0.000000266 -0.000001148 -0.000001601 27 6 -0.000000174 0.000001026 -0.000000795 28 6 0.000000128 -0.000000560 -0.000001376 29 6 -0.000000323 0.000001669 -0.000000636 30 6 -0.000000180 0.000000856 -0.000000899 31 6 -0.000000083 0.000001632 -0.000000772 32 1 0.000000303 -0.000001177 -0.000001739 33 1 0.000000194 -0.000001260 0.000001263 34 1 0.000000370 -0.000002141 0.000000890 35 1 -0.000000258 0.000001780 -0.000002139 36 1 -0.000000158 0.000001364 -0.000002424 37 1 0.000000023 0.000000601 -0.000003553 38 1 -0.000000309 0.000001374 0.000001592 39 1 -0.000000507 0.000002581 0.000000713 40 1 0.000000255 -0.000001307 -0.000000246 41 1 -0.000000609 0.000003077 0.000000781 42 1 0.000000354 -0.000002610 0.000003186 43 1 0.000000685 -0.000003313 -0.000002002 44 1 -0.000000403 0.000001111 0.000005431 45 1 0.000000497 -0.000002247 -0.000001988 46 1 -0.000000283 0.000001608 -0.000000579 47 1 0.000000284 -0.000001125 -0.000001647 48 1 -0.000000495 0.000002750 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005431 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000066 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 39 DE= 2.41D-11 DEPred=-1.07D-11 R=-2.25D+00 Trust test=-2.25D+00 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00111 0.00213 0.00307 0.00384 0.00561 Eigenvalues --- 0.00693 0.01011 0.01305 0.01523 0.01563 Eigenvalues --- 0.01783 0.01837 0.01999 0.02103 0.02120 Eigenvalues --- 0.02173 0.02183 0.02194 0.02212 0.02220 Eigenvalues --- 0.02226 0.02231 0.02237 0.02256 0.02268 Eigenvalues --- 0.02278 0.02303 0.02312 0.02330 0.02501 Eigenvalues --- 0.02523 0.02541 0.02842 0.02962 0.03934 Eigenvalues --- 0.04891 0.04896 0.05406 0.05580 0.05672 Eigenvalues --- 0.05737 0.05881 0.06344 0.06681 0.07336 Eigenvalues --- 0.07544 0.08086 0.08524 0.09359 0.12605 Eigenvalues --- 0.14521 0.15055 0.15347 0.15969 0.15993 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16026 0.16101 0.16104 0.16731 0.16913 Eigenvalues --- 0.17781 0.19165 0.20567 0.21934 0.22028 Eigenvalues --- 0.22683 0.22804 0.23074 0.23739 0.24028 Eigenvalues --- 0.24137 0.24563 0.24799 0.24857 0.25004 Eigenvalues --- 0.25119 0.25836 0.26013 0.26785 0.27263 Eigenvalues --- 0.27684 0.28564 0.29482 0.30283 0.31185 Eigenvalues --- 0.32138 0.32663 0.33803 0.34569 0.34671 Eigenvalues --- 0.34763 0.34808 0.34876 0.34988 0.35170 Eigenvalues --- 0.35500 0.35514 0.35528 0.35581 0.35626 Eigenvalues --- 0.35707 0.35760 0.35813 0.36042 0.36186 Eigenvalues --- 0.36340 0.40439 0.42172 0.42715 0.42753 Eigenvalues --- 0.43254 0.43296 0.44894 0.45746 0.46206 Eigenvalues --- 0.46872 0.47115 0.47413 0.47842 0.48124 Eigenvalues --- 0.48264 0.49267 0.50228 0.50405 0.52133 Eigenvalues --- 0.52939 0.53396 0.55222 0.56268 0.61562 Eigenvalues --- 0.63652 0.67217 1.29422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.06420168D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56700 0.43300 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 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-0.00000 -0.00000 -0.00000 -3.14016 D97 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D100 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D101 -3.13575 -0.00000 -0.00000 -0.00000 -0.00000 -3.13575 D102 0.01326 -0.00000 -0.00000 -0.00000 -0.00000 0.01326 D103 0.00514 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D104 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D106 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D107 -0.00407 0.00000 -0.00000 0.00000 0.00000 -0.00406 D108 3.13929 -0.00000 -0.00000 0.00000 0.00000 3.13929 D109 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13150 -0.00000 -0.00000 0.00000 0.00000 3.13150 D112 -0.00646 -0.00000 -0.00000 0.00000 0.00000 -0.00646 D113 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 -0.00000 -0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.268012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747308 -1.743805 2.565074 2 9 0 -3.543924 -1.092386 1.743305 3 9 0 -7.012249 -1.094062 -1.394684 4 8 0 -0.864930 0.257851 -1.278687 5 7 0 -2.114359 2.041055 0.697288 6 7 0 1.541059 -1.028279 0.241965 7 7 0 -1.823954 2.732794 -0.429190 8 7 0 -3.466268 3.759408 0.714483 9 7 0 8.629821 0.991746 -1.645836 10 6 0 -1.554004 -0.222492 -0.148045 11 6 0 -0.891250 -1.574414 0.258638 12 6 0 -1.417117 0.803489 1.000088 13 6 0 -3.033838 -0.459020 -0.479764 14 6 0 -0.807060 -2.534080 -0.932197 15 6 0 0.474442 -1.399983 0.874076 16 6 0 -3.958615 -0.880206 0.471238 17 6 0 -3.520138 -0.263889 -1.771325 18 6 0 2.646806 -0.984803 1.067098 19 6 0 -5.295196 -1.101250 0.199431 20 6 0 -4.854816 -0.472609 -2.096993 21 6 0 -3.096024 2.667812 1.360343 22 6 0 2.403134 -1.339551 2.362633 23 6 0 -5.719277 -0.887649 -1.100533 24 6 0 3.942763 -0.568976 0.499844 25 6 0 -2.662331 3.750478 -0.374500 26 6 0 5.123748 -0.629121 1.248036 27 6 0 4.000771 -0.101233 -0.816948 28 6 0 6.329864 -0.228348 0.701853 29 6 0 5.202482 0.301180 -1.373901 30 6 0 6.374314 0.240212 -0.615028 31 6 0 7.622258 0.655916 -1.185757 32 1 0 -1.536903 -2.014330 1.022458 33 1 0 -0.359615 1.030101 1.143024 34 1 0 -1.830310 0.414703 1.928999 35 1 0 -0.148689 -2.126419 -1.698752 36 1 0 -1.794585 -2.698517 -1.367328 37 1 0 -0.410354 -3.498487 -0.607867 38 1 0 -1.055016 1.212133 -1.357836 39 1 0 -2.820795 0.053042 -2.534422 40 1 0 -5.976134 -1.427370 0.974963 41 1 0 -5.224443 -0.319187 -3.103434 42 1 0 -3.498514 2.302267 2.294179 43 1 0 3.089280 -1.380392 3.194725 44 1 0 -2.688825 4.508220 -1.144540 45 1 0 5.108285 -0.998599 2.266779 46 1 0 3.087381 -0.056782 -1.396407 47 1 0 7.239447 -0.279317 1.288864 48 1 0 5.237970 0.663968 -2.394629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417503 0.000000 3 F 8.735707 4.677205 0.000000 4 O 4.623899 4.258238 6.295288 0.000000 5 N 5.099307 3.599481 6.180180 2.940301 0.000000 6 N 2.557119 5.302376 8.708732 3.123347 4.794811 7 N 5.967994 4.723350 6.518850 2.786883 1.353436 8 N 7.173860 4.960284 6.370144 4.795893 2.186479 9 N 9.346070 12.807419 15.782523 9.530147 11.046659 10 C 3.869296 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077867 6.358524 2.391915 3.841878 12 C 3.690885 2.944490 6.375040 2.407374 1.452379 13 C 5.021830 2.367145 4.131357 2.419988 2.912262 14 C 3.907877 4.089892 6.386854 2.813944 5.029524 15 C 1.747039 4.122795 7.828882 3.029311 4.309743 16 C 5.222611 1.354675 3.584979 3.732063 3.462102 17 C 6.261438 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228480 9.968432 4.402180 5.653430 19 C 6.520813 2.334647 2.342973 4.864077 4.498852 20 C 7.398285 4.104930 2.352436 4.137921 4.651518 21 C 5.973688 3.806096 6.089227 4.213096 1.340199 22 C 1.716439 5.984326 10.140371 5.146956 5.882994 23 C 7.482406 3.586292 1.341978 4.990851 4.980452 24 C 3.982001 7.607275 11.130014 5.192372 6.598482 25 C 7.103090 5.358697 6.590305 4.030713 2.090724 26 C 4.704289 8.694162 12.429101 6.560131 7.734556 27 C 4.972035 8.028680 11.072763 4.900734 6.654106 28 C 6.077263 9.966087 13.533547 7.478235 8.743862 29 C 6.288566 9.389282 12.294176 6.068314 7.800843 30 C 6.761107 10.281489 13.475467 7.269623 8.776262 31 C 8.190991 11.675598 14.740246 8.497026 10.013300 32 H 2.769562 2.323303 6.055483 3.302972 4.109178 33 H 3.307878 3.873643 7.430313 2.591602 2.073604 34 H 3.421676 2.289601 6.338432 3.353478 2.059810 35 H 4.373719 4.944148 6.947421 2.524717 5.193525 36 H 4.778754 3.913551 5.458849 3.100359 5.179618 37 H 3.806133 4.597455 7.070032 3.842749 5.940841 38 H 5.232128 4.595927 6.388154 0.976243 2.456186 39 H 6.478031 4.487078 4.492564 2.333286 3.859429 40 H 6.916159 2.572587 2.607652 5.834664 5.198113 41 H 8.356036 5.187761 2.591623 4.761095 5.448748 42 H 5.871209 3.439359 6.122833 4.886796 2.129362 43 H 2.452215 6.796246 11.098898 6.191206 6.709795 44 H 8.040900 6.359059 7.080969 4.627119 3.131971 45 H 4.434234 8.668538 12.661862 7.058916 7.991833 46 H 4.900544 7.409756 10.152757 3.966563 5.986867 47 H 6.776526 10.823525 14.525015 8.518322 9.655453 48 H 7.110701 9.865543 12.416055 6.217367 8.094014 6 7 8 9 10 6 N 0.000000 7 N 5.091113 0.000000 8 N 6.943958 2.249249 0.000000 9 N 7.608866 10.667376 12.631169 0.000000 10 C 3.221928 2.980877 4.500693 10.364751 0.000000 11 C 2.492924 4.460390 5.940385 10.043058 1.559592 12 C 3.561030 2.435276 3.608053 10.391214 1.545828 13 C 4.666329 3.413803 4.405492 11.811240 1.534891 14 C 3.026509 5.387675 7.027869 10.099280 2.552697 15 C 1.294373 4.905198 6.494150 8.864567 2.558478 16 C 5.506442 4.292006 4.672001 12.901741 2.568706 17 C 5.500304 3.695737 4.729595 12.215313 2.549987 18 C 1.380366 6.003924 7.746067 6.860265 4.438975 19 C 6.836777 5.210046 5.218837 14.201822 3.858688 20 C 6.832768 4.716174 5.267109 13.571416 3.841395 21 C 6.034435 2.196545 1.321286 12.220547 3.606510 22 C 2.310259 6.499734 7.947683 7.763659 4.817704 23 C 7.384752 5.360210 5.474073 14.481924 4.324253 24 C 2.458788 6.709680 8.583398 5.385937 5.545652 25 C 6.394140 1.319677 1.353617 11.693571 4.130878 26 C 3.742615 7.898489 9.660862 4.826412 6.834235 27 C 2.833883 6.489183 8.544385 4.828019 5.596219 28 C 4.876888 8.748279 10.576699 3.505721 7.929549 29 C 4.217167 7.495067 9.563886 3.506777 6.886731 30 C 5.069898 8.570829 10.535151 2.591270 7.955527 31 C 6.469612 9.701379 11.670390 1.157428 9.276434 32 H 3.324954 4.972410 6.095355 10.932455 2.140340 33 H 2.943026 2.741407 4.157410 9.412183 2.159262 34 H 4.036634 3.306756 3.916435 11.069181 2.190085 35 H 2.797774 5.294360 7.174468 9.316008 2.829230 36 H 4.062763 5.511815 6.988080 11.061820 2.770421 37 H 3.260699 6.392109 7.985253 10.147135 3.500217 38 H 3.783968 1.940634 4.073973 9.691625 1.941837 39 H 5.282362 3.550600 4.970832 11.523340 2.715782 40 H 7.563382 6.043111 5.768010 15.035113 4.718909 41 H 7.580667 5.294288 5.856843 13.992275 4.713363 42 H 6.379767 3.225871 2.149358 12.819427 4.014970 43 H 3.352576 7.361449 8.691626 7.730179 5.837374 44 H 7.104023 2.100444 2.149675 11.862911 4.965929 45 H 4.101933 8.321507 9.928304 5.627721 7.128802 46 H 2.453402 5.730485 7.872070 5.646261 4.809192 47 H 5.841966 9.704111 11.456595 3.487292 8.910260 48 H 4.845872 7.616677 9.747415 3.488952 7.208597 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531709 3.904518 3.077192 0.000000 15 C 1.508080 2.906745 3.876380 2.488181 0.000000 16 C 3.152118 3.094143 1.391766 3.825862 4.481566 17 C 3.570612 3.639055 1.393806 3.635752 4.923974 18 C 3.676832 4.440490 5.910917 4.280961 2.220089 19 C 4.429687 4.394153 2.446938 4.845302 5.816624 20 C 4.740551 4.799804 2.435483 4.689429 6.171569 21 C 4.906248 2.534603 3.628628 6.128195 5.434302 22 C 3.915983 4.587316 6.198001 4.752699 2.437069 23 C 5.062493 5.077513 2.789384 5.183527 6.521021 24 C 4.943356 5.555377 7.045898 5.336027 3.586066 25 C 5.647306 3.482067 4.227170 6.576376 6.158371 26 C 6.168686 6.700505 8.340290 6.599755 4.727591 27 C 5.221017 5.785642 7.051768 5.389551 4.120839 28 C 7.358861 7.821084 9.440781 7.676080 5.973973 29 C 6.581536 7.050336 8.319516 6.659459 5.504700 30 C 7.539535 7.976985 9.435070 7.705156 6.302076 31 C 8.918547 9.301075 10.737499 9.016305 7.717571 32 H 1.092618 2.820453 2.629918 2.150229 2.108304 33 H 2.801477 1.090914 3.464446 4.148510 2.583271 34 H 2.761979 1.088466 2.830902 4.234242 3.117343 35 H 2.165059 4.180551 3.548272 1.089608 2.745077 36 H 2.173335 4.243959 2.709034 1.091597 3.443627 37 H 2.164290 4.701712 4.017143 1.092084 2.717120 38 H 3.225624 2.420312 2.734867 3.778460 3.760827 39 H 3.764696 3.876370 2.128195 3.649034 4.958601 40 H 5.137196 5.075627 3.422139 5.619732 6.451422 41 H 5.626338 5.709205 3.420811 5.397526 7.033207 42 H 5.096068 2.872842 3.941496 6.406534 5.613174 43 H 4.950038 5.467484 7.200233 5.791713 3.496165 44 H 6.496047 4.465613 5.023389 7.292470 6.999138 45 H 6.352844 6.887155 8.609809 6.898004 4.855228 46 H 4.568577 5.174337 6.202528 4.638876 3.713050 47 H 8.297403 8.728801 10.425964 8.646580 6.869734 48 H 7.043971 7.472199 8.564498 6.993469 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633066 6.826972 0.000000 19 C 1.381734 2.781346 7.990106 0.000000 20 C 2.750477 1.389601 8.157705 2.421299 0.000000 21 C 3.758059 4.310695 6.812319 4.515518 4.990869 22 C 6.652835 7.302863 1.365149 8.000032 8.562575 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907556 7.806802 1.474515 9.258156 9.173344 25 C 4.882505 4.336138 7.258652 5.549832 5.060477 26 C 9.118978 9.163334 2.508882 10.482217 10.525467 27 C 8.100496 7.582965 2.482649 9.404683 8.955326 28 C 10.311687 10.155807 3.777638 11.668608 11.532141 29 C 9.419443 8.749934 3.760813 10.707167 10.112906 30 C 10.450107 9.974534 4.269020 11.774563 11.348908 31 C 11.799234 11.195620 5.702845 13.109805 12.561103 32 H 2.730342 3.847400 4.308751 3.954220 4.807955 33 H 4.129572 4.489626 3.619968 5.458295 5.741313 34 H 2.886440 4.124124 4.769283 4.158720 5.113079 35 H 4.558227 3.852395 4.094875 5.580377 5.004130 36 H 3.371884 3.011338 5.346887 4.154548 3.853841 37 H 4.539826 4.635409 4.297713 5.500924 5.579130 38 H 4.019238 2.902833 4.940680 5.075032 4.221752 39 H 3.346577 1.082517 6.628931 3.863807 2.145902 40 H 2.150235 3.863638 8.634781 1.082349 3.406734 41 H 3.833451 2.163846 8.932689 3.394930 1.083091 42 H 3.696342 4.807697 7.076406 4.381776 5.368602 43 H 7.572343 8.342220 2.208862 8.907814 9.588275 44 H 5.766996 4.884359 7.970797 6.329738 5.514285 45 H 9.243736 9.554882 2.738304 10.607398 10.889562 46 H 7.335679 6.621387 2.669118 8.596815 7.983874 47 H 11.243939 11.186316 4.651801 12.608716 12.560757 48 H 9.755759 8.829150 4.627757 10.990575 10.160942 21 22 23 24 25 21 C 0.000000 22 C 6.877812 0.000000 23 C 5.057536 8.841453 0.000000 24 C 7.794984 2.536578 9.798866 0.000000 25 C 2.090439 7.685000 5.602166 7.940366 0.000000 26 C 8.857033 3.024695 11.097468 1.399334 9.079457 27 C 7.922923 3.767706 9.755932 1.398602 7.708980 28 C 9.882749 4.405925 12.201028 2.419729 9.891874 29 C 9.052196 4.948741 10.989671 2.419708 8.645909 30 C 9.974099 5.208876 12.155770 2.794668 9.697463 31 C 11.198747 6.619080 13.430801 4.228510 10.770665 32 H 4.946461 4.216075 4.823769 5.691125 6.037473 33 H 3.196445 3.838682 6.118602 4.634780 3.873736 34 H 2.646111 4.602988 5.098848 6.028140 4.138328 35 H 6.405427 4.860639 5.737932 4.898921 6.527630 36 H 6.158849 5.777564 4.330546 6.398315 6.582417 37 H 7.007848 4.626077 5.936654 5.362712 7.594298 38 H 3.697731 5.684345 5.121584 5.621487 3.161266 39 H 4.699145 7.294511 3.367809 7.439044 4.285020 40 H 5.021361 8.493849 2.159850 9.967300 6.293841 41 H 5.777338 9.439225 2.140006 9.853104 5.529346 42 H 1.080589 6.935199 5.160564 8.175346 3.149344 43 H 7.616489 1.079278 9.812375 2.940954 8.493893 44 H 3.134861 8.510273 6.188779 8.512337 1.080665 45 H 9.031882 2.728237 11.339630 2.159880 9.482224 46 H 7.297780 4.030394 8.850713 2.142379 6.971278 47 H 10.747681 5.066261 13.191203 3.402144 10.819022 48 H 9.357920 5.889136 11.141969 3.402306 8.719072 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140780 8.073323 7.518207 8.387591 33 H 5.729862 4.912675 6.821104 6.148428 7.004319 34 H 7.064857 6.465905 8.276947 7.770598 8.591763 35 H 6.222865 4.700742 7.165000 5.885049 7.023174 36 H 7.680225 6.374555 8.740133 7.612961 8.713954 37 H 6.504146 5.571631 7.605242 6.821159 7.746589 38 H 6.953985 5.251521 7.800882 6.323478 7.529365 39 H 8.825423 7.036141 9.710160 8.110570 9.395166 40 H 11.131897 10.222926 12.367288 11.552770 12.563537 41 H 11.230156 9.506844 12.165133 10.587582 11.875868 42 H 9.166835 8.467302 10.273098 9.652279 10.497062 43 H 2.914287 4.308199 4.247705 5.307132 5.285076 44 H 9.651580 8.130503 10.352826 8.945643 10.031788 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323073 3.266359 0.000000 34 H 9.955447 2.609235 1.777474 0.000000 35 H 8.269956 3.056907 4.252505 4.737692 0.000000 36 H 9.998106 2.499117 4.718432 4.534224 1.773728 37 H 9.061781 2.475842 4.855544 4.874938 1.772307 38 H 8.696785 4.038325 2.602118 3.469907 3.476144 39 H 10.547024 4.309733 4.531629 4.586282 3.548034 40 H 13.925697 4.478119 6.132918 4.635868 6.449537 41 H 13.025591 5.787438 6.596933 6.114255 5.567988 42 H 11.768263 4.908992 3.577185 2.545419 6.839451 43 H 6.624429 5.149970 4.681328 5.387652 5.914990 44 H 11.007288 6.968964 4.770271 5.190431 7.125860 45 H 4.580118 6.836561 5.939393 7.089120 6.680808 46 H 4.595369 5.573770 4.417218 5.955192 3.853176 47 H 2.673005 8.950171 7.712431 9.118768 8.180599 48 H 2.673250 8.046656 6.631893 8.289540 6.106276 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979979 4.813314 0.000000 39 H 3.160109 4.704807 2.417813 0.000000 40 H 4.958577 6.145957 6.051968 4.946065 0.000000 41 H 4.520973 6.285798 4.772439 2.497970 4.292602 42 H 6.427896 7.183826 4.527283 5.369702 4.667881 43 H 6.811895 5.585111 6.679984 8.355049 9.333342 44 H 7.265422 8.341871 3.684972 4.668811 7.108440 45 H 7.984114 6.705849 7.484080 9.328869 11.167675 46 H 5.550965 4.970039 4.332562 6.017781 9.468327 47 H 9.722224 8.513525 8.833321 10.767379 13.269067 48 H 7.862474 7.240312 6.401336 8.083098 11.894703 41 42 43 44 45 41 H 0.000000 42 H 6.243803 0.000000 43 H 10.483842 7.600789 0.000000 44 H 5.794004 4.164927 9.321560 0.000000 45 H 11.664736 9.218105 2.254602 10.136917 0.000000 46 H 8.489359 7.909460 4.778121 7.366630 4.288357 47 H 13.215235 11.089592 4.697719 11.287718 2.452659 48 H 10.532382 10.049632 6.327492 8.898038 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747194 0.0627364 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4849907802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2148 1028. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000479 -0.000002668 -0.000002007 2 9 0.000000351 -0.000002009 -0.000000432 3 9 -0.000000292 0.000001172 0.000000312 4 8 -0.000000317 0.000001221 0.000000412 5 7 -0.000000011 -0.000001027 0.000002827 6 7 0.000000234 -0.000000135 -0.000001299 7 7 -0.000000242 0.000000331 0.000003211 8 7 0.000000113 -0.000000808 0.000004698 9 7 -0.000000340 0.000002112 -0.000000572 10 6 0.000000049 0.000000055 0.000000285 11 6 0.000000078 -0.000000261 -0.000001354 12 6 0.000000174 -0.000001121 0.000001184 13 6 -0.000000138 0.000000411 0.000000036 14 6 -0.000000049 0.000000896 -0.000002531 15 6 0.000000294 -0.000001098 -0.000001360 16 6 0.000000117 -0.000000741 0.000000175 17 6 -0.000000358 0.000001729 0.000000508 18 6 0.000000064 -0.000001098 -0.000001600 19 6 0.000000112 -0.000000436 0.000000013 20 6 -0.000000460 0.000002013 0.000000580 21 6 0.000000307 -0.000001677 0.000003560 22 6 0.000000600 -0.000002473 -0.000001726 23 6 -0.000000055 0.000000987 0.000000170 24 6 0.000000152 -0.000000375 -0.000001295 25 6 -0.000000373 0.000000398 0.000004714 26 6 0.000000362 -0.000001162 -0.000001578 27 6 -0.000000188 0.000001058 -0.000000905 28 6 0.000000097 -0.000000559 -0.000001300 29 6 -0.000000275 0.000001635 -0.000000572 30 6 -0.000000100 0.000000936 -0.000001008 31 6 -0.000000349 0.000001502 -0.000000678 32 1 0.000000311 -0.000001180 -0.000001773 33 1 0.000000157 -0.000001213 0.000001302 34 1 0.000000342 -0.000002209 0.000000910 35 1 -0.000000249 0.000001797 -0.000002135 36 1 -0.000000157 0.000001383 -0.000002406 37 1 -0.000000004 0.000000638 -0.000003540 38 1 -0.000000265 0.000001414 0.000001641 39 1 -0.000000464 0.000002545 0.000000734 40 1 0.000000253 -0.000001307 -0.000000227 41 1 -0.000000614 0.000003075 0.000000794 42 1 0.000000342 -0.000002565 0.000003256 43 1 0.000000714 -0.000003272 -0.000001998 44 1 -0.000000397 0.000001080 0.000005418 45 1 0.000000478 -0.000002238 -0.000002000 46 1 -0.000000244 0.000001591 -0.000000563 47 1 0.000000280 -0.000001103 -0.000001630 48 1 -0.000000521 0.000002757 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005418 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000048 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 40 DE= -3.64D-12 DEPred=-2.27D-11 R= 1.60D-01 Trust test= 1.60D-01 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00113 0.00265 0.00291 0.00371 0.00537 Eigenvalues --- 0.00700 0.01011 0.01260 0.01521 0.01572 Eigenvalues --- 0.01808 0.01836 0.02007 0.02110 0.02120 Eigenvalues --- 0.02173 0.02183 0.02199 0.02212 0.02221 Eigenvalues --- 0.02226 0.02235 0.02239 0.02261 0.02269 Eigenvalues --- 0.02277 0.02304 0.02312 0.02330 0.02495 Eigenvalues --- 0.02519 0.02537 0.02830 0.02950 0.03944 Eigenvalues --- 0.04861 0.04919 0.05416 0.05583 0.05673 Eigenvalues --- 0.05745 0.05870 0.06324 0.06671 0.07331 Eigenvalues --- 0.07554 0.08156 0.08450 0.09366 0.12506 Eigenvalues --- 0.14694 0.15087 0.15400 0.15974 0.15994 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16027 0.16096 0.16110 0.16725 0.16948 Eigenvalues --- 0.17849 0.19040 0.20422 0.21876 0.22045 Eigenvalues --- 0.22664 0.22865 0.23173 0.23825 0.24042 Eigenvalues --- 0.24141 0.24586 0.24813 0.24862 0.25008 Eigenvalues --- 0.25104 0.25844 0.26031 0.26769 0.27236 Eigenvalues --- 0.27742 0.28540 0.29482 0.30306 0.31189 Eigenvalues --- 0.32140 0.32652 0.33822 0.34570 0.34652 Eigenvalues --- 0.34778 0.34815 0.34901 0.34993 0.35175 Eigenvalues --- 0.35490 0.35520 0.35526 0.35586 0.35625 Eigenvalues --- 0.35707 0.35762 0.35813 0.36052 0.36187 Eigenvalues --- 0.36318 0.40542 0.42183 0.42706 0.42779 Eigenvalues --- 0.43250 0.43288 0.44910 0.45886 0.46259 Eigenvalues --- 0.46852 0.47112 0.47463 0.47872 0.48144 Eigenvalues --- 0.48257 0.49249 0.50314 0.50453 0.52165 Eigenvalues --- 0.52930 0.53305 0.55225 0.56309 0.61654 Eigenvalues --- 0.63574 0.67060 1.29550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.72236101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13384557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94247 0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A40 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 -0.00000 0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 0.00000 0.00000 0.00000 0.00000 2.13087 A43 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A46 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11276 -0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 0.00000 0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 -0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A55 2.14383 0.00000 0.00000 0.00000 0.00000 2.14383 A56 2.21122 -0.00000 0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 -0.00000 0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 -0.00000 0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 -0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 0.00000 0.00000 0.00000 0.00000 2.13127 A63 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A65 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A75 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09935 A77 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A78 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A79 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A80 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A81 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D2 3.12154 0.00000 0.00000 0.00000 0.00000 3.12155 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.13165 -0.00000 0.00000 -0.00000 -0.00000 3.13165 D5 -2.81277 0.00000 0.00000 0.00000 0.00000 -2.81276 D6 -0.73142 0.00000 0.00000 0.00000 0.00000 -0.73142 D7 1.38944 0.00000 0.00000 0.00000 0.00000 1.38945 D8 3.11484 0.00000 0.00000 0.00001 0.00001 3.11486 D9 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D10 -0.98064 0.00000 0.00000 0.00001 0.00001 -0.98062 D11 1.10872 0.00000 0.00000 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-0.00292 D121 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.942432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743839 2.565066 2 9 0 -3.543914 -1.092378 1.743316 3 9 0 -7.012268 -1.094048 -1.394639 4 8 0 -0.864937 0.257814 -1.278713 5 7 0 -2.114329 2.041052 0.697254 6 7 0 1.541051 -1.028292 0.241963 7 7 0 -1.823934 2.732769 -0.429239 8 7 0 -3.466193 3.759441 0.714459 9 7 0 8.629798 0.991827 -1.645796 10 6 0 -1.554005 -0.222511 -0.148059 11 6 0 -0.891257 -1.574434 0.258631 12 6 0 -1.417101 0.803481 1.000063 13 6 0 -3.033843 -0.459031 -0.479762 14 6 0 -0.807069 -2.534105 -0.932200 15 6 0 0.474435 -1.400006 0.874071 16 6 0 -3.958614 -0.880204 0.471252 17 6 0 -3.520154 -0.263906 -1.771320 18 6 0 2.646797 -0.984819 1.067097 19 6 0 -5.295200 -1.101238 0.199459 20 6 0 -4.854837 -0.472617 -2.096974 21 6 0 -3.095961 2.667844 1.360325 22 6 0 2.403126 -1.339579 2.362629 23 6 0 -5.719292 -0.887643 -1.100502 24 6 0 3.942751 -0.568976 0.499849 25 6 0 -2.662283 3.750475 -0.374543 26 6 0 5.123742 -0.629162 1.248029 27 6 0 4.000751 -0.101175 -0.816922 28 6 0 6.329856 -0.228369 0.701855 29 6 0 5.202459 0.301259 -1.373866 30 6 0 6.374297 0.240252 -0.615006 31 6 0 7.622238 0.655978 -1.185725 32 1 0 -1.536912 -2.014344 1.022452 33 1 0 -0.359596 1.030081 1.142993 34 1 0 -1.830294 0.414707 1.928979 35 1 0 -0.148691 -2.126452 -1.698752 36 1 0 -1.794594 -2.698534 -1.367335 37 1 0 -0.410374 -3.498515 -0.607863 38 1 0 -1.055015 1.212097 -1.357868 39 1 0 -2.820815 0.053013 -2.534425 40 1 0 -5.976133 -1.427347 0.974999 41 1 0 -5.224472 -0.319200 -3.103413 42 1 0 -3.498438 2.302323 2.294176 43 1 0 3.089272 -1.380419 3.194721 44 1 0 -2.688777 4.508207 -1.144594 45 1 0 5.108286 -0.998689 2.266754 46 1 0 3.087357 -0.056692 -1.396372 47 1 0 7.239444 -0.279369 1.288856 48 1 0 5.237941 0.664094 -2.394578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417488 0.000000 3 F 8.735698 4.677205 0.000000 4 O 4.623913 4.258239 6.295287 0.000000 5 N 5.099319 3.599492 6.180184 2.940300 0.000000 6 N 2.557119 5.302362 8.708734 3.123348 4.794786 7 N 5.968009 4.723355 6.518844 2.786877 1.353436 8 N 7.173868 4.960316 6.370188 4.795900 2.186479 9 N 9.346068 12.807391 15.782528 9.530138 11.046585 10 C 3.869302 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077865 6.358525 2.391914 3.841879 12 C 3.690896 2.944493 6.375038 2.407375 1.452379 13 C 5.021829 2.367145 4.131356 2.419989 2.912266 14 C 3.907871 4.089899 6.386869 2.813935 5.029524 15 C 1.747038 4.122784 7.828881 3.029318 4.309738 16 C 5.222602 1.354674 3.584979 3.732064 3.462109 17 C 6.261439 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228462 9.968430 4.402185 5.653406 19 C 6.520802 2.334647 2.342973 4.864077 4.498859 20 C 7.398283 4.104931 2.352436 4.137920 4.651519 21 C 5.973694 3.806129 6.089263 4.213103 1.340199 22 C 1.716439 5.984308 10.140365 5.146968 5.882987 23 C 7.482399 3.586292 1.341979 4.990851 4.980456 24 C 3.982000 7.607254 11.130015 5.192373 6.598442 25 C 7.103102 5.358715 6.590323 4.030714 2.090725 26 C 4.704288 8.694144 12.429101 6.560140 7.734538 27 C 4.972034 8.028653 11.072765 4.900719 6.654027 28 C 6.077263 9.966067 13.533549 7.478240 8.743829 29 C 6.288565 9.389254 12.294180 6.068298 7.800757 30 C 6.761106 10.281464 13.475471 7.269617 8.776200 31 C 8.190989 11.675571 14.740251 8.497018 10.013230 32 H 2.769560 2.323299 6.055476 3.302971 4.109185 33 H 3.307892 3.873642 7.430313 2.591607 2.073604 34 H 3.421685 2.289600 6.338425 3.353478 2.059811 35 H 4.373711 4.944156 6.947447 2.524711 5.193522 36 H 4.778750 3.913566 5.458868 3.100341 5.179617 37 H 3.806124 4.597457 7.070041 3.842743 5.940842 38 H 5.232143 4.595930 6.388155 0.976243 2.456184 39 H 6.478036 4.487078 4.492565 2.333284 3.859427 40 H 6.916144 2.572587 2.607652 5.834665 5.198121 41 H 8.356036 5.187761 2.591623 4.761094 5.448748 42 H 5.871211 3.439405 6.122882 4.886807 2.129362 43 H 2.452216 6.796226 11.098889 6.191219 6.709789 44 H 8.040914 6.359075 7.080985 4.627118 3.131972 45 H 4.434233 8.668525 12.661861 7.058933 7.991841 46 H 4.900543 7.409726 10.152760 3.966533 5.986764 47 H 6.776526 10.823508 14.525018 8.518331 9.655435 48 H 7.110700 9.865512 12.416060 6.217342 8.093906 6 7 8 9 10 6 N 0.000000 7 N 5.091091 0.000000 8 N 6.943928 2.249248 0.000000 9 N 7.608867 10.667305 12.631053 0.000000 10 C 3.221920 2.980872 4.500705 10.364732 0.000000 11 C 2.492925 4.460386 5.940395 10.043059 1.559592 12 C 3.561007 2.435276 3.608054 10.391161 1.545828 13 C 4.666327 3.413799 4.405519 11.811231 1.534891 14 C 3.026516 5.387665 7.027883 10.099301 2.552696 15 C 1.294373 4.905196 6.494145 8.864567 2.558479 16 C 5.506435 4.292006 4.672037 12.901726 2.568706 17 C 5.500308 3.695728 4.729623 12.215317 2.549987 18 C 1.380366 6.003908 7.746031 6.860264 4.438969 19 C 6.836773 5.210044 5.218878 14.201812 3.858688 20 C 6.832773 4.716165 5.267144 13.571424 3.841396 21 C 6.034405 2.196545 1.321286 12.220444 3.606523 22 C 2.310260 6.499737 7.947665 7.763657 4.817705 23 C 7.384753 5.360204 5.474115 14.481925 4.324253 24 C 2.458788 6.709648 8.583339 5.385936 5.545642 25 C 6.394115 1.319677 1.353617 11.693474 4.130882 26 C 3.742613 7.898481 9.660824 4.826412 6.834232 27 C 2.833885 6.489105 8.544281 4.828019 5.596196 28 C 4.876887 8.748257 10.576643 3.505721 7.929543 29 C 4.217170 7.494982 9.563768 3.506777 6.886708 30 C 5.069898 8.570773 10.535057 2.591270 7.955511 31 C 6.469612 9.701314 11.670282 1.157428 9.276417 32 H 3.324955 4.972411 6.095373 10.932457 2.140340 33 H 2.942994 2.741413 4.157402 9.412121 2.159262 34 H 4.036612 3.306757 3.916436 11.069129 2.190084 35 H 2.797778 5.294349 7.174479 9.316027 2.829231 36 H 4.062767 5.511800 6.988101 11.061839 2.770417 37 H 3.260716 6.392101 7.985267 10.147177 3.500216 38 H 3.783961 1.940626 4.073976 9.691596 1.941836 39 H 5.282369 3.550587 4.970852 11.523349 2.715781 40 H 7.563375 6.043112 5.768054 15.035099 4.718910 41 H 7.580676 5.294278 5.856877 13.992293 4.713364 42 H 6.379736 3.225871 2.149358 12.819318 4.014987 43 H 3.352576 7.361453 8.691604 7.730174 5.837375 44 H 7.103999 2.100444 2.149676 11.862811 4.965932 45 H 4.101929 8.321528 9.928298 5.627722 7.128807 46 H 2.453407 5.730377 7.871944 5.646261 4.809160 47 H 5.841965 9.704104 11.456552 3.487292 8.910258 48 H 4.845875 7.616564 9.747268 3.488951 7.208567 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077199 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152117 3.094144 1.391767 3.825872 4.481561 17 C 3.570614 3.639054 1.393805 3.635760 4.923978 18 C 3.676831 4.440469 5.910913 4.280966 2.220089 19 C 4.429687 4.394153 2.446938 4.845315 5.816619 20 C 4.740553 4.799802 2.435483 4.689441 6.171572 21 C 4.906259 2.534603 3.628654 6.128211 5.434297 22 C 3.915983 4.587311 6.197999 4.752699 2.437069 23 C 5.062494 5.077512 2.789383 5.183540 6.521020 24 C 4.943356 5.555345 7.045892 5.336037 3.586066 25 C 5.647309 3.482068 4.227182 6.576377 6.158368 26 C 6.168684 6.700491 8.340289 6.599752 4.727590 27 C 5.221020 5.785581 7.051756 5.389580 4.120840 28 C 7.358860 7.821060 9.440778 7.676083 5.973972 29 C 6.581539 7.050272 8.319504 6.659489 5.504701 30 C 7.539536 7.976939 9.435062 7.705173 6.302076 31 C 8.918548 9.301025 10.737490 9.016325 7.717572 32 H 1.092618 2.820459 2.629914 2.150230 2.108304 33 H 2.801474 1.090914 3.464447 4.148503 2.583263 34 H 2.761980 1.088466 2.830898 4.234244 3.117337 35 H 2.165059 4.180547 3.548286 1.089608 2.745074 36 H 2.173335 4.243958 2.709039 1.091597 3.443627 37 H 2.164289 4.701711 4.017146 1.092084 2.717123 38 H 3.225623 2.420312 2.734868 3.778452 3.760831 39 H 3.764697 3.876367 2.128195 3.649038 4.958607 40 H 5.137196 5.075628 3.422139 5.619745 6.451416 41 H 5.626340 5.709203 3.420811 5.397538 7.033212 42 H 5.096085 2.872843 3.941530 6.406559 5.613169 43 H 4.950038 5.467480 7.200231 5.791713 3.496165 44 H 6.496048 4.465614 5.023398 7.292468 6.999135 45 H 6.352838 6.887161 8.609811 6.897988 4.855223 46 H 4.568583 5.174257 6.202511 4.638921 3.713053 47 H 8.297401 8.728787 10.425964 8.646577 6.869732 48 H 7.043976 7.472121 8.564482 6.993509 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633056 6.826976 0.000000 19 C 1.381734 2.781346 7.990098 0.000000 20 C 2.750478 1.389601 8.157709 2.421299 0.000000 21 C 3.758093 4.310720 6.812283 4.515556 4.990898 22 C 6.652825 7.302866 1.365150 8.000021 8.562577 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907544 7.806807 1.474515 9.258147 9.173349 25 C 4.882522 4.336148 7.258626 5.549851 5.060491 26 C 9.118970 9.163341 2.508882 10.482210 10.525474 27 C 8.100480 7.582965 2.482649 9.404672 8.955331 28 C 10.311677 10.155814 3.777637 11.668600 11.532149 29 C 9.419426 8.749935 3.760813 10.707157 10.112912 30 C 10.450093 9.974538 4.269020 11.774554 11.348915 31 C 11.799219 11.195624 5.702844 13.109796 12.561111 32 H 2.730336 3.847394 4.308751 3.954214 4.807949 33 H 4.129571 4.489627 3.619941 5.458294 5.741314 34 H 2.886435 4.124118 4.769261 4.158714 5.113072 35 H 4.558242 3.852415 4.094875 5.580396 5.004154 36 H 3.371900 3.011341 5.346890 4.154568 3.853851 37 H 4.539829 4.635413 4.297727 5.500930 5.579136 38 H 4.019240 2.902833 4.940678 5.075033 4.221752 39 H 3.346577 1.082517 6.628939 3.863807 2.145903 40 H 2.150235 3.863638 8.634769 1.082349 3.406734 41 H 3.833451 2.163846 8.932697 3.394930 1.083091 42 H 3.696389 4.807730 7.076365 4.381828 5.368642 43 H 7.572331 8.342222 2.208861 8.907800 9.588275 44 H 5.767011 4.884367 7.970775 6.329755 5.514296 45 H 9.243730 9.554890 2.738302 10.607391 10.889568 46 H 7.335659 6.621384 2.669118 8.596803 7.983877 47 H 11.243931 11.186325 4.651800 12.608710 12.560766 48 H 9.755740 8.829148 4.627757 10.990563 10.160947 21 22 23 24 25 21 C 0.000000 22 C 6.877791 0.000000 23 C 5.057571 8.841448 0.000000 24 C 7.794928 2.536577 9.798865 0.000000 25 C 2.090439 7.684994 5.602183 7.940321 0.000000 26 C 8.856996 3.024695 11.097468 1.399334 9.079436 27 C 7.922827 3.767704 9.755930 1.398602 7.708886 28 C 9.882695 4.405924 12.201028 2.419729 9.891835 29 C 9.052089 4.948739 10.989671 2.419707 8.645803 30 C 9.974013 5.208874 12.155770 2.794667 9.697385 31 C 11.198650 6.619077 13.430802 4.228509 10.770576 32 H 4.946481 4.216075 4.823763 5.691126 6.037482 33 H 3.196435 3.838676 6.118601 4.634739 3.873735 34 H 2.646112 4.602979 5.098841 6.028109 4.138329 35 H 6.405438 4.860634 5.737956 4.898927 6.527629 36 H 6.158872 5.777564 4.330563 6.398322 6.582419 37 H 7.007862 4.626080 5.936661 5.362735 7.594299 38 H 3.697734 5.684355 5.121584 5.621477 3.161266 39 H 4.699163 7.294520 3.367809 7.439054 4.285026 40 H 5.021400 8.493833 2.159851 9.967288 6.293862 41 H 5.777365 9.439229 2.140006 9.853115 5.529357 42 H 1.080589 6.935171 5.160612 8.175284 3.149344 43 H 7.616466 1.079278 9.812368 2.940953 8.493886 44 H 3.134861 8.510269 6.188793 8.512293 1.080665 45 H 9.031874 2.728238 11.339629 2.159879 9.482233 46 H 7.297664 4.030392 8.850711 2.142379 6.971156 47 H 10.747640 5.066261 13.191204 3.402144 10.818999 48 H 9.357790 5.889134 11.141969 3.402305 8.718935 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140784 8.073322 7.518211 8.387592 33 H 5.729844 4.912599 6.821075 6.148351 7.004263 34 H 7.064841 6.465848 8.276921 7.770539 8.591717 35 H 6.222857 4.700771 7.164999 5.885078 7.023188 36 H 7.680222 6.374579 8.740135 7.612986 8.713969 37 H 6.504150 5.571683 7.605256 6.821213 7.746625 38 H 6.953990 5.251483 7.800879 6.323437 7.529343 39 H 8.825435 7.036146 9.710173 8.110576 9.395175 40 H 11.131886 10.222912 12.367276 11.552756 12.563524 41 H 11.230168 9.506856 12.165147 10.587596 11.875883 42 H 9.166789 8.467206 10.273036 9.652171 10.496970 43 H 2.914287 4.308195 4.247704 5.307127 5.285072 44 H 9.651562 8.130409 10.352790 8.945534 10.031711 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323013 3.266363 0.000000 34 H 9.955398 2.609243 1.777474 0.000000 35 H 8.269973 3.056907 4.252493 4.737690 0.000000 36 H 9.998123 2.499119 4.718425 4.534228 1.773728 37 H 9.061820 2.475839 4.855539 4.874940 1.772307 38 H 8.696759 4.038326 2.602123 3.469906 3.476138 39 H 10.547033 4.309728 4.531630 4.586276 3.548051 40 H 13.925683 4.478113 6.132917 4.635862 6.449556 41 H 13.025608 5.787433 6.596934 6.114248 5.568014 42 H 11.768161 4.909020 3.577172 2.545421 6.839469 43 H 6.624424 5.149970 4.681323 5.387644 5.914986 44 H 11.007197 6.968971 4.770272 5.190432 7.125856 45 H 4.580119 6.836556 5.939400 7.089123 6.680786 46 H 4.595369 5.573776 4.417118 5.955121 3.853226 47 H 2.673005 8.950170 7.712415 9.118752 8.180591 48 H 2.673250 8.046661 6.631800 8.289468 6.106319 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979963 4.813308 0.000000 39 H 3.160102 4.704808 2.417812 0.000000 40 H 4.958600 6.145963 6.051970 4.946065 0.000000 41 H 4.520980 6.285806 4.772439 2.497971 4.292602 42 H 6.427932 7.183849 4.527288 5.369727 4.667937 43 H 6.811896 5.585114 6.679994 8.355057 9.333324 44 H 7.265418 8.341870 3.684970 4.668813 7.108459 45 H 7.984098 6.705831 7.484099 9.328882 11.167664 46 H 5.551002 4.970112 4.332500 6.017781 9.468313 47 H 9.722220 8.513528 8.833327 10.767394 13.269056 48 H 7.862509 7.240381 6.401278 8.083101 11.894689 41 42 43 44 45 41 H 0.000000 42 H 6.243840 0.000000 43 H 10.483846 7.600756 0.000000 44 H 5.794012 4.164927 9.321556 0.000000 45 H 11.664745 9.218087 2.254608 10.136931 0.000000 46 H 8.489370 7.909349 4.778116 7.366507 4.288357 47 H 13.215249 11.089541 4.697719 11.287698 2.452660 48 H 10.532398 10.049504 6.327486 8.897894 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747186 0.0627368 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4854897758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2257 2155. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000650 -0.000002807 -0.000001855 2 9 0.000000418 -0.000002021 -0.000000283 3 9 -0.000000224 0.000001197 0.000000318 4 8 -0.000000267 0.000001341 0.000000604 5 7 0.000000012 -0.000000694 0.000002673 6 7 -0.000000041 -0.000000318 -0.000001301 7 7 -0.000000179 0.000000443 0.000003464 8 7 -0.000000076 -0.000001031 0.000004891 9 7 -0.000000428 0.000002039 -0.000000543 10 6 -0.000000027 0.000000054 0.000000120 11 6 0.000000149 -0.000000366 -0.000001433 12 6 0.000000182 -0.000001204 0.000001210 13 6 -0.000000008 0.000000321 0.000000309 14 6 -0.000000111 0.000000980 -0.000002392 15 6 0.000000189 -0.000000776 -0.000001597 16 6 0.000000164 -0.000000635 -0.000000229 17 6 -0.000000344 0.000001735 0.000000491 18 6 0.000000424 -0.000001030 -0.000001398 19 6 -0.000000035 -0.000000454 -0.000000123 20 6 -0.000000360 0.000002020 0.000000530 21 6 0.000000081 -0.000001520 0.000003538 22 6 0.000000456 -0.000002385 -0.000001865 23 6 -0.000000200 0.000000869 0.000000438 24 6 0.000000104 -0.000000411 -0.000001293 25 6 -0.000000092 0.000000162 0.000004491 26 6 0.000000203 -0.000001142 -0.000001631 27 6 -0.000000147 0.000000979 -0.000000713 28 6 0.000000163 -0.000000466 -0.000001492 29 6 -0.000000280 0.000001651 -0.000000651 30 6 -0.000000167 0.000000851 -0.000000840 31 6 -0.000000130 0.000001613 -0.000000765 32 1 0.000000305 -0.000001186 -0.000001727 33 1 0.000000209 -0.000001278 0.000001246 34 1 0.000000376 -0.000002115 0.000000894 35 1 -0.000000262 0.000001762 -0.000002138 36 1 -0.000000177 0.000001349 -0.000002447 37 1 0.000000038 0.000000578 -0.000003567 38 1 -0.000000322 0.000001389 0.000001570 39 1 -0.000000530 0.000002584 0.000000693 40 1 0.000000267 -0.000001295 -0.000000244 41 1 -0.000000590 0.000003080 0.000000789 42 1 0.000000382 -0.000002629 0.000003228 43 1 0.000000679 -0.000003315 -0.000001980 44 1 -0.000000427 0.000001111 0.000005439 45 1 0.000000496 -0.000002225 -0.000001950 46 1 -0.000000293 0.000001573 -0.000000610 47 1 0.000000258 -0.000001093 -0.000001633 48 1 -0.000000487 0.000002717 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005439 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000036 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 41 DE= 2.27D-12 DEPred=-1.94D-11 R=-1.17D-01 Trust test=-1.17D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00108 0.00255 0.00296 0.00369 0.00540 Eigenvalues --- 0.00704 0.01009 0.01287 0.01525 0.01570 Eigenvalues --- 0.01807 0.01835 0.02000 0.02107 0.02120 Eigenvalues --- 0.02173 0.02184 0.02198 0.02213 0.02221 Eigenvalues --- 0.02226 0.02233 0.02237 0.02259 0.02268 Eigenvalues --- 0.02278 0.02304 0.02312 0.02330 0.02498 Eigenvalues --- 0.02516 0.02535 0.02839 0.02961 0.03947 Eigenvalues --- 0.04877 0.04919 0.05418 0.05584 0.05678 Eigenvalues --- 0.05743 0.05870 0.06347 0.06677 0.07339 Eigenvalues --- 0.07549 0.08149 0.08500 0.09364 0.12549 Eigenvalues --- 0.14670 0.15170 0.15331 0.15971 0.15994 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16028 0.16096 0.16114 0.16724 0.16945 Eigenvalues --- 0.17843 0.19031 0.20438 0.21928 0.22041 Eigenvalues --- 0.22683 0.22839 0.23178 0.23818 0.24058 Eigenvalues --- 0.24145 0.24571 0.24812 0.24856 0.25009 Eigenvalues --- 0.25099 0.25846 0.26034 0.26757 0.27255 Eigenvalues --- 0.27774 0.28570 0.29488 0.30390 0.31191 Eigenvalues --- 0.32150 0.32661 0.34017 0.34572 0.34670 Eigenvalues --- 0.34782 0.34821 0.34908 0.35008 0.35174 Eigenvalues --- 0.35509 0.35520 0.35534 0.35587 0.35626 Eigenvalues --- 0.35708 0.35767 0.35811 0.36062 0.36197 Eigenvalues --- 0.36361 0.40607 0.42187 0.42724 0.42820 Eigenvalues --- 0.43282 0.43339 0.44949 0.45896 0.46360 Eigenvalues --- 0.46843 0.47113 0.47500 0.47903 0.48154 Eigenvalues --- 0.48268 0.49274 0.50381 0.50452 0.52202 Eigenvalues --- 0.52927 0.53393 0.55234 0.56297 0.61838 Eigenvalues --- 0.63585 0.67167 1.29662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.85974179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45393 0.54607 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 0.00000 -0.00000 0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.74460 0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 -0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 -0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 0.00000 -0.00000 2.62597 R31 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 0.00000 0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 0.00000 -0.00000 2.64298 R42 2.04216 0.00000 -0.00000 0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 -0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 0.00000 -0.00000 2.04800 R49 2.64075 0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R51 2.70957 0.00000 0.00000 -0.00000 0.00000 2.70957 A1 1.56096 0.00000 -0.00000 0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 -0.00000 0.00000 1.87882 A3 2.10136 0.00000 -0.00000 0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 -0.00000 0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 -0.00000 0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 -0.00000 0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 0.00000 1.87239 A10 1.90344 0.00000 -0.00000 0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 0.00000 1.92916 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 -0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 0.00000 -0.00000 0.00000 1.92642 A15 1.94307 0.00000 0.00000 -0.00000 0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 0.00000 -0.00000 1.97250 A17 1.85479 -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 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.445580D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743832 2.565065 2 9 0 -3.543915 -1.092383 1.743311 3 9 0 -7.012264 -1.094046 -1.394650 4 8 0 -0.864936 0.257827 -1.278707 5 7 0 -2.114337 2.041051 0.697268 6 7 0 1.541054 -1.028290 0.241960 7 7 0 -1.823942 2.732776 -0.429221 8 7 0 -3.466214 3.759430 0.714476 9 7 0 8.629807 0.991802 -1.645805 10 6 0 -1.554005 -0.222505 -0.148057 11 6 0 -0.891255 -1.574429 0.258629 12 6 0 -1.417104 0.803481 1.000071 13 6 0 -3.033842 -0.459027 -0.479763 14 6 0 -0.807067 -2.534096 -0.932206 15 6 0 0.474437 -1.400002 0.874068 16 6 0 -3.958614 -0.880205 0.471247 17 6 0 -3.520151 -0.263898 -1.771321 18 6 0 2.646799 -0.984815 1.067095 19 6 0 -5.295199 -1.101240 0.199451 20 6 0 -4.854833 -0.472610 -2.096979 21 6 0 -3.095977 2.667833 1.360338 22 6 0 2.403127 -1.339572 2.362628 23 6 0 -5.719289 -0.887641 -1.100510 24 6 0 3.942755 -0.568977 0.499847 25 6 0 -2.662298 3.750476 -0.374523 26 6 0 5.123740 -0.629129 1.248038 27 6 0 4.000762 -0.101214 -0.816938 28 6 0 6.329855 -0.228342 0.701863 29 6 0 5.202471 0.301214 -1.373884 30 6 0 6.374303 0.240239 -0.615012 31 6 0 7.622245 0.655958 -1.185733 32 1 0 -1.536909 -2.014343 1.022449 33 1 0 -0.359600 1.030084 1.143002 34 1 0 -1.830297 0.414701 1.928985 35 1 0 -0.148691 -2.126440 -1.698758 36 1 0 -1.794592 -2.698527 -1.367339 37 1 0 -0.410368 -3.498506 -0.607873 38 1 0 -1.055016 1.212110 -1.357858 39 1 0 -2.820811 0.053026 -2.534424 40 1 0 -5.976133 -1.427353 0.974989 41 1 0 -5.224466 -0.319189 -3.103418 42 1 0 -3.498456 2.302303 2.294185 43 1 0 3.089272 -1.380413 3.194721 44 1 0 -2.688794 4.508212 -1.144569 45 1 0 5.108278 -0.998623 2.266776 46 1 0 3.087372 -0.056757 -1.396397 47 1 0 7.239438 -0.279315 1.288874 48 1 0 5.237958 0.664017 -2.394606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417489 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623909 4.258238 6.295287 0.000000 5 N 5.099313 3.599488 6.180181 2.940301 0.000000 6 N 2.557119 5.302365 8.708735 3.123350 4.794794 7 N 5.968003 4.723351 6.518843 2.786878 1.353436 8 N 7.173862 4.960306 6.370174 4.795899 2.186479 9 N 9.346069 12.807399 15.782529 9.530143 11.046608 10 C 3.869299 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391915 3.841879 12 C 3.690889 2.944492 6.375038 2.407375 1.452379 13 C 5.021828 2.367145 4.131357 2.419988 2.912265 14 C 3.907874 4.089898 6.386867 2.813938 5.029524 15 C 1.747038 4.122787 7.828881 3.029316 4.309740 16 C 5.222602 1.354674 3.584979 3.732063 3.462106 17 C 6.261438 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228466 9.968431 4.402185 5.653411 19 C 6.520803 2.334647 2.342973 4.864077 4.498856 20 C 7.398282 4.104931 2.352436 4.137920 4.651518 21 C 5.973688 3.806119 6.089252 4.213102 1.340199 22 C 1.716439 5.984310 10.140365 5.146964 5.882986 23 C 7.482399 3.586292 1.341979 4.990851 4.980454 24 C 3.982000 7.607259 11.130016 5.192374 6.598453 25 C 7.103096 5.358708 6.590315 4.030714 2.090724 26 C 4.704288 8.694145 12.429101 6.560135 7.734531 27 C 4.972035 8.028664 11.072768 4.900730 6.654063 28 C 6.077263 9.966068 13.533549 7.478237 8.743829 29 C 6.288566 9.389265 12.294183 6.068309 7.800794 30 C 6.761107 10.281470 13.475472 7.269621 8.776219 31 C 8.190990 11.675579 14.740252 8.497023 10.013252 32 H 2.769560 2.323301 6.055478 3.302971 4.109183 33 H 3.307886 3.873642 7.430312 2.591605 2.073604 34 H 3.421678 2.289600 6.338427 3.353478 2.059810 35 H 4.373714 4.944155 6.947442 2.524713 5.193523 36 H 4.778752 3.913563 5.458865 3.100345 5.179618 37 H 3.806129 4.597457 7.070040 3.842745 5.940842 38 H 5.232138 4.595929 6.388154 0.976243 2.456185 39 H 6.478034 4.487078 4.492565 2.333285 3.859428 40 H 6.916146 2.572587 2.607652 5.834664 5.198117 41 H 8.356035 5.187761 2.591623 4.761094 5.448747 42 H 5.871205 3.439393 6.122870 4.886805 2.129362 43 H 2.452216 6.796229 11.098890 6.191215 6.709787 44 H 8.040908 6.359069 7.080977 4.627118 3.131971 45 H 4.434233 8.668521 12.661859 7.058923 7.991817 46 H 4.900544 7.409741 10.152764 3.966554 5.986820 47 H 6.776525 10.823507 14.525016 8.518325 9.655424 48 H 7.110701 9.865526 12.416064 6.217358 8.093958 6 7 8 9 10 6 N 0.000000 7 N 5.091100 0.000000 8 N 6.943937 2.249249 0.000000 9 N 7.608867 10.667330 12.631089 0.000000 10 C 3.221923 2.980873 4.500702 10.364739 0.000000 11 C 2.492925 4.460387 5.940393 10.043059 1.559592 12 C 3.561013 2.435276 3.608054 10.391177 1.545828 13 C 4.666328 3.413799 4.405512 11.811235 1.534891 14 C 3.026514 5.387668 7.027880 10.099295 2.552696 15 C 1.294373 4.905197 6.494146 8.864567 2.558479 16 C 5.506437 4.292004 4.672026 12.901731 2.568706 17 C 5.500308 3.695729 4.729616 12.215318 2.549987 18 C 1.380366 6.003912 7.746039 6.860265 4.438971 19 C 6.836775 5.210042 5.218866 14.201817 3.858688 20 C 6.832773 4.716165 5.267134 13.571425 3.841395 21 C 6.034414 2.196545 1.321286 12.220474 3.606520 22 C 2.310259 6.499734 7.947665 7.763658 4.817703 23 C 7.384754 5.360203 5.474102 14.481927 4.324253 24 C 2.458788 6.709659 8.583355 5.385937 5.545645 25 C 6.394124 1.319677 1.353617 11.693506 4.130881 26 C 3.742614 7.898473 9.660820 4.826412 6.834230 27 C 2.833884 6.489144 8.544327 4.828019 5.596208 28 C 4.876888 8.748255 10.576646 3.505721 7.929542 29 C 4.217168 7.495022 9.563817 3.506777 6.886719 30 C 5.069898 8.570792 10.535085 2.591270 7.955517 31 C 6.469613 9.701336 11.670315 1.157428 9.276423 32 H 3.324954 4.972410 6.095368 10.932457 2.140340 33 H 2.943003 2.741412 4.157404 9.412139 2.159262 34 H 4.036618 3.306757 3.916435 11.069143 2.190084 35 H 2.797777 5.294352 7.174477 9.316022 2.829231 36 H 4.062766 5.511803 6.988096 11.061834 2.770418 37 H 3.260711 6.392103 7.985264 10.147164 3.500217 38 H 3.783965 1.940628 4.073976 9.691607 1.941837 39 H 5.282369 3.550590 4.970848 11.523350 2.715781 40 H 7.563378 6.043109 5.768040 15.035104 4.718910 41 H 7.580676 5.294278 5.856867 13.992291 4.713363 42 H 6.379744 3.225871 2.149358 12.819348 4.014983 43 H 3.352576 7.361450 8.691605 7.730177 5.837373 44 H 7.104008 2.100444 2.149675 11.862845 4.965931 45 H 4.101932 8.321502 9.928273 5.627722 7.128800 46 H 2.453404 5.730438 7.872011 5.646261 4.809179 47 H 5.841966 9.704091 11.456543 3.487292 8.910254 48 H 4.845873 7.616622 9.747337 3.488952 7.208583 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077197 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825871 4.481562 17 C 3.570614 3.639054 1.393805 3.635759 4.923977 18 C 3.676832 4.440473 5.910914 4.280965 2.220089 19 C 4.429688 4.394152 2.446938 4.845313 5.816620 20 C 4.740553 4.799802 2.435483 4.689439 6.171572 21 C 4.906256 2.534603 3.628648 6.128208 5.434297 22 C 3.915983 4.587309 6.197998 4.752700 2.437069 23 C 5.062494 5.077511 2.789383 5.183538 6.521021 24 C 4.943356 5.555353 7.045894 5.336035 3.586066 25 C 5.647308 3.482068 4.227178 6.576377 6.158369 26 C 6.168686 6.700485 8.340286 6.599760 4.727591 27 C 5.221019 5.785608 7.051763 5.389566 4.120839 28 C 7.358861 7.821059 9.440777 7.676088 5.973973 29 C 6.581537 7.050299 8.319512 6.659475 5.504701 30 C 7.539536 7.976952 9.435066 7.705169 6.302077 31 C 8.918548 9.301040 10.737494 9.016320 7.717572 32 H 1.092618 2.820458 2.629915 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148505 2.583265 34 H 2.761979 1.088466 2.830899 4.234243 3.117337 35 H 2.165059 4.180548 3.548283 1.089608 2.745075 36 H 2.173335 4.243958 2.709038 1.091597 3.443627 37 H 2.164290 4.701712 4.017146 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778454 3.760831 39 H 3.764697 3.876368 2.128195 3.649037 4.958606 40 H 5.137196 5.075627 3.422139 5.619743 6.451417 41 H 5.626340 5.709204 3.420811 5.397536 7.033211 42 H 5.096081 2.872842 3.941522 6.406553 5.613169 43 H 4.950038 5.467477 7.200230 5.791715 3.496165 44 H 6.496048 4.465614 5.023395 7.292469 6.999137 45 H 6.352842 6.887143 8.609806 6.898004 4.855226 46 H 4.568579 5.174299 6.202524 4.638894 3.713051 47 H 8.297403 8.728779 10.425961 8.646587 6.869733 48 H 7.043973 7.472157 8.564493 6.993488 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633058 6.826976 0.000000 19 C 1.381734 2.781346 7.990100 0.000000 20 C 2.750478 1.389601 8.157708 2.421299 0.000000 21 C 3.758084 4.310714 6.812290 4.515545 4.990891 22 C 6.652826 7.302865 1.365150 8.000023 8.562576 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907547 7.806807 1.474515 9.258149 9.173349 25 C 4.882516 4.336144 7.258633 5.549843 5.060485 26 C 9.118969 9.163338 2.508882 10.482210 10.525472 27 C 8.100488 7.582970 2.482649 9.404679 8.955333 28 C 10.311678 10.155811 3.777638 11.668601 11.532147 29 C 9.419434 8.749939 3.760813 10.707163 10.112914 30 C 10.450097 9.974539 4.269020 11.774557 11.348915 31 C 11.799224 11.195626 5.702845 13.109800 12.561111 32 H 2.730338 3.847396 4.308751 3.954216 4.807950 33 H 4.129571 4.489626 3.619947 5.458294 5.741313 34 H 2.886437 4.124120 4.769265 4.158716 5.113074 35 H 4.558238 3.852411 4.094877 5.580392 5.004149 36 H 3.371897 3.011341 5.346890 4.154565 3.853850 37 H 4.539829 4.635413 4.297724 5.500930 5.579136 38 H 4.019239 2.902833 4.940679 5.075032 4.221752 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634771 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696377 4.807723 7.076373 4.381815 5.368633 43 H 7.572332 8.342221 2.208862 8.907802 9.588274 44 H 5.767004 4.884363 7.970781 6.329747 5.514290 45 H 9.243726 9.554885 2.738303 10.607389 10.889565 46 H 7.335672 6.621392 2.669118 8.596812 7.983882 47 H 11.243929 11.186321 4.651800 12.608708 12.560762 48 H 9.755751 8.829155 4.627757 10.990572 10.160952 21 22 23 24 25 21 C 0.000000 22 C 6.877792 0.000000 23 C 5.057562 8.841448 0.000000 24 C 7.794942 2.536577 9.798866 0.000000 25 C 2.090439 7.684993 5.602176 7.940335 0.000000 26 C 8.856992 3.024694 11.097467 1.399334 9.079429 27 C 7.922868 3.767706 9.755935 1.398602 7.708931 28 C 9.882698 4.405924 12.201028 2.419729 9.891835 29 C 9.052132 4.948740 10.989675 2.419707 8.645850 30 C 9.974037 5.208875 12.155772 2.794668 9.697410 31 C 11.198678 6.619078 13.430804 4.228510 10.770605 32 H 4.946476 4.216074 4.823765 5.691126 6.037480 33 H 3.196437 3.838674 6.118601 4.634749 3.873736 34 H 2.646111 4.602977 5.098842 6.028116 4.138328 35 H 6.405436 4.860637 5.737951 4.898927 6.527630 36 H 6.158867 5.777565 4.330560 6.398321 6.582418 37 H 7.007859 4.626082 5.936661 5.362730 7.594299 38 H 3.697734 5.684351 5.121584 5.621481 3.161266 39 H 4.699160 7.294517 3.367809 7.439053 4.285024 40 H 5.021388 8.493836 2.159851 9.967291 6.293854 41 H 5.777359 9.439228 2.140006 9.853114 5.529352 42 H 1.080589 6.935172 5.160600 8.175299 3.149344 43 H 7.616466 1.079278 9.812368 2.940954 8.493885 44 H 3.134861 8.510268 6.188786 8.512308 1.080665 45 H 9.031850 2.728237 11.339627 2.159880 9.482207 46 H 7.297724 4.030394 8.850717 2.142379 6.971223 47 H 10.747632 5.066260 13.191202 3.402144 10.818987 48 H 9.357850 5.889135 11.141974 3.402306 8.719003 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140782 8.073323 7.518209 8.387592 33 H 5.729838 4.912632 6.821074 6.148382 7.004279 34 H 7.064835 6.465872 8.276920 7.770563 8.591729 35 H 6.222867 4.700756 7.165006 5.885064 7.023185 36 H 7.680230 6.374567 8.740140 7.612974 8.713965 37 H 6.504160 5.571658 7.605261 6.821189 7.746615 38 H 6.953983 5.251505 7.800876 6.323459 7.529352 39 H 8.825432 7.036150 9.710170 8.110580 9.395175 40 H 11.131886 10.222919 12.367277 11.552763 12.563528 41 H 11.230165 9.506857 12.165145 10.587597 11.875882 42 H 9.166786 8.467245 10.273039 9.652213 10.496995 43 H 2.914286 4.308198 4.247704 5.307130 5.285074 44 H 9.651555 8.130455 10.352790 8.945584 10.031737 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323030 3.266363 0.000000 34 H 9.955411 2.609241 1.777474 0.000000 35 H 8.269969 3.056907 4.252496 4.737691 0.000000 36 H 9.998119 2.499119 4.718427 4.534227 1.773728 37 H 9.061809 2.475840 4.855540 4.874940 1.772307 38 H 8.696769 4.038326 2.602121 3.469907 3.476140 39 H 10.547034 4.309729 4.531629 4.586278 3.548047 40 H 13.925688 4.478115 6.132916 4.635864 6.449552 41 H 13.025606 5.787434 6.596934 6.114250 5.568009 42 H 11.768189 4.909013 3.577174 2.545420 6.839465 43 H 6.624427 5.149969 4.681321 5.387641 5.914989 44 H 11.007228 6.968969 4.770272 5.190431 7.125858 45 H 4.580118 6.836560 5.939378 7.089105 6.680805 46 H 4.595369 5.573772 4.417170 5.955158 3.853195 47 H 2.673005 8.950172 7.712405 9.118744 8.180603 48 H 2.673250 8.046658 6.631842 8.289501 6.106296 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979967 4.813310 0.000000 39 H 3.160104 4.704808 2.417812 0.000000 40 H 4.958595 6.145963 6.051969 4.946065 0.000000 41 H 4.520979 6.285805 4.772438 2.497970 4.292602 42 H 6.427924 7.183844 4.527288 5.369722 4.667922 43 H 6.811897 5.585116 6.679990 8.355054 9.333326 44 H 7.265419 8.341871 3.684971 4.668812 7.108450 45 H 7.984114 6.705854 7.484083 9.328877 11.167662 46 H 5.550979 4.970070 4.332538 6.017789 9.468322 47 H 9.722229 8.513541 8.833318 10.767389 13.269055 48 H 7.862490 7.240346 6.401311 8.083107 11.894698 41 42 43 44 45 41 H 0.000000 42 H 6.243832 0.000000 43 H 10.483844 7.600758 0.000000 44 H 5.794007 4.164927 9.321555 0.000000 45 H 11.664742 9.218065 2.254602 10.136904 0.000000 46 H 8.489373 7.909405 4.778120 7.366577 4.288357 47 H 13.215246 11.089534 4.697717 11.287685 2.452659 48 H 10.532399 10.049561 6.327490 8.897967 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747190 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4853559876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 1640 1445. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000593 -0.000002709 -0.000001940 2 9 0.000000375 -0.000002020 -0.000000387 3 9 -0.000000250 0.000001184 0.000000316 4 8 -0.000000257 0.000001305 0.000000538 5 7 0.000000098 -0.000000866 0.000002681 6 7 0.000000030 -0.000000185 -0.000001326 7 7 -0.000000288 0.000000318 0.000003447 8 7 0.000000021 -0.000000856 0.000004757 9 7 -0.000000229 0.000002138 -0.000000627 10 6 -0.000000036 0.000000098 0.000000191 11 6 0.000000174 -0.000000384 -0.000001397 12 6 0.000000135 -0.000001090 0.000001218 13 6 -0.000000099 0.000000341 0.000000205 14 6 -0.000000095 0.000000945 -0.000002440 15 6 0.000000181 -0.000000937 -0.000001476 16 6 0.000000160 -0.000000669 -0.000000067 17 6 -0.000000329 0.000001719 0.000000525 18 6 0.000000296 -0.000001079 -0.000001415 19 6 0.000000086 -0.000000442 -0.000000018 20 6 -0.000000381 0.000002019 0.000000541 21 6 0.000000217 -0.000001653 0.000003520 22 6 0.000000505 -0.000002446 -0.000001812 23 6 -0.000000181 0.000000921 0.000000297 24 6 0.000000100 -0.000000406 -0.000001305 25 6 -0.000000224 0.000000301 0.000004587 26 6 0.000000367 -0.000001167 -0.000001591 27 6 -0.000000116 0.000001072 -0.000000865 28 6 0.000000183 -0.000000474 -0.000001658 29 6 -0.000000099 0.000001705 -0.000000480 30 6 -0.000000001 0.000000932 -0.000000968 31 6 -0.000000727 0.000001388 -0.000000495 32 1 0.000000294 -0.000001171 -0.000001750 33 1 0.000000187 -0.000001267 0.000001260 34 1 0.000000377 -0.000002139 0.000000885 35 1 -0.000000250 0.000001780 -0.000002148 36 1 -0.000000166 0.000001365 -0.000002431 37 1 0.000000020 0.000000604 -0.000003554 38 1 -0.000000323 0.000001378 0.000001595 39 1 -0.000000507 0.000002560 0.000000709 40 1 0.000000246 -0.000001295 -0.000000238 41 1 -0.000000604 0.000003071 0.000000789 42 1 0.000000362 -0.000002606 0.000003276 43 1 0.000000694 -0.000003314 -0.000001994 44 1 -0.000000414 0.000001090 0.000005438 45 1 0.000000490 -0.000002307 -0.000001987 46 1 -0.000000308 0.000001638 -0.000000566 47 1 0.000000229 -0.000001168 -0.000001657 48 1 -0.000000539 0.000002781 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005438 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000082 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 42 DE= 1.82D-11 DEPred=-1.45D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00129 0.00280 0.00314 0.00442 0.00533 Eigenvalues --- 0.00701 0.01013 0.01259 0.01522 0.01567 Eigenvalues --- 0.01789 0.01837 0.02002 0.02108 0.02121 Eigenvalues --- 0.02173 0.02183 0.02196 0.02212 0.02221 Eigenvalues --- 0.02226 0.02232 0.02237 0.02258 0.02270 Eigenvalues --- 0.02279 0.02303 0.02312 0.02330 0.02500 Eigenvalues --- 0.02526 0.02548 0.02824 0.02960 0.03942 Eigenvalues --- 0.04861 0.04920 0.05406 0.05579 0.05672 Eigenvalues --- 0.05725 0.05886 0.06359 0.06661 0.07320 Eigenvalues --- 0.07535 0.08144 0.08456 0.09363 0.12432 Eigenvalues --- 0.14619 0.14992 0.15269 0.15971 0.15994 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16028 0.16096 0.16112 0.16717 0.16938 Eigenvalues --- 0.17766 0.19066 0.20633 0.21920 0.22023 Eigenvalues --- 0.22676 0.22812 0.23105 0.23744 0.24033 Eigenvalues --- 0.24132 0.24566 0.24807 0.24861 0.25008 Eigenvalues --- 0.25091 0.25839 0.26041 0.26742 0.27242 Eigenvalues --- 0.27708 0.28566 0.29482 0.30319 0.31114 Eigenvalues --- 0.32136 0.32614 0.33912 0.34573 0.34641 Eigenvalues --- 0.34749 0.34798 0.34882 0.34993 0.35167 Eigenvalues --- 0.35491 0.35510 0.35527 0.35585 0.35626 Eigenvalues --- 0.35703 0.35752 0.35811 0.36050 0.36201 Eigenvalues --- 0.36336 0.40511 0.42174 0.42656 0.42787 Eigenvalues --- 0.43281 0.43340 0.44801 0.45822 0.46318 Eigenvalues --- 0.46814 0.47108 0.47467 0.47855 0.48141 Eigenvalues --- 0.48247 0.49225 0.50062 0.50360 0.52072 Eigenvalues --- 0.52897 0.53317 0.55164 0.56294 0.61727 Eigenvalues --- 0.63483 0.66918 1.29462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.81729515D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18591 0.81409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 0.00000 -0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 0.00000 0.00000 2.53261 R10 2.44601 0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 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-0.00000 -0.00000 3.14100 D98 -0.00211 -0.00000 -0.00000 0.00000 0.00000 -0.00211 D99 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 0.00000 0.00000 3.13832 D101 -3.13575 0.00000 0.00000 -0.00000 0.00000 -3.13575 D102 0.01326 0.00000 0.00000 -0.00000 0.00000 0.01326 D103 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00514 D104 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D105 3.13683 -0.00000 -0.00000 0.00000 -0.00000 3.13683 D106 -0.00300 0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00407 -0.00000 -0.00000 0.00000 -0.00000 -0.00407 D108 3.13929 0.00000 -0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13150 0.00000 -0.00000 -0.00000 -0.00000 3.13150 D112 -0.00646 -0.00000 -0.00000 0.00000 -0.00000 -0.00647 D113 0.00066 0.00000 0.00000 -0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 -0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.175964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743831 2.565070 2 9 0 -3.543917 -1.092377 1.743314 3 9 0 -7.012262 -1.094049 -1.394652 4 8 0 -0.864934 0.257824 -1.278705 5 7 0 -2.114338 2.041053 0.697263 6 7 0 1.541054 -1.028289 0.241964 7 7 0 -1.823937 2.732777 -0.429225 8 7 0 -3.466220 3.759427 0.714460 9 7 0 8.629804 0.991806 -1.645808 10 6 0 -1.554004 -0.222505 -0.148054 11 6 0 -0.891255 -1.574428 0.258635 12 6 0 -1.417105 0.803484 1.000070 13 6 0 -3.033841 -0.459028 -0.479762 14 6 0 -0.807067 -2.534099 -0.932196 15 6 0 0.474437 -1.399999 0.874074 16 6 0 -3.958614 -0.880202 0.471248 17 6 0 -3.520148 -0.263902 -1.771321 18 6 0 2.646800 -0.984815 1.067098 19 6 0 -5.295199 -1.101239 0.199451 20 6 0 -4.854830 -0.472614 -2.096980 21 6 0 -3.095984 2.667832 1.360326 22 6 0 2.403130 -1.339572 2.362631 23 6 0 -5.719287 -0.887643 -1.100511 24 6 0 3.942755 -0.568977 0.499847 25 6 0 -2.662298 3.750474 -0.374534 26 6 0 5.123746 -0.629156 1.248028 27 6 0 4.000756 -0.101186 -0.816928 28 6 0 6.329860 -0.228368 0.701852 29 6 0 5.202464 0.301243 -1.373874 30 6 0 6.374302 0.240241 -0.615012 31 6 0 7.622243 0.655962 -1.185734 32 1 0 -1.536909 -2.014339 1.022457 33 1 0 -0.359601 1.030088 1.143001 34 1 0 -1.830297 0.414707 1.928985 35 1 0 -0.148692 -2.126445 -1.698750 36 1 0 -1.794593 -2.698531 -1.367329 37 1 0 -0.410369 -3.498508 -0.607861 38 1 0 -1.055013 1.212107 -1.357858 39 1 0 -2.820808 0.053020 -2.534424 40 1 0 -5.976134 -1.427349 0.974989 41 1 0 -5.224462 -0.319196 -3.103419 42 1 0 -3.498468 2.302302 2.294171 43 1 0 3.089275 -1.380412 3.194722 44 1 0 -2.688791 4.508210 -1.144581 45 1 0 5.108288 -0.998675 2.266757 46 1 0 3.087362 -0.056708 -1.396379 47 1 0 7.239447 -0.279364 1.288854 48 1 0 5.237947 0.664069 -2.394589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417495 0.000000 3 F 8.735702 4.677205 0.000000 4 O 4.623910 4.258238 6.295287 0.000000 5 N 5.099318 3.599487 6.180181 2.940301 0.000000 6 N 2.557119 5.302367 8.708734 3.123347 4.794793 7 N 5.968007 4.723353 6.518847 2.786880 1.353436 8 N 7.173869 4.960301 6.370165 4.795897 2.186479 9 N 9.346068 12.807399 15.782525 9.530139 11.046605 10 C 3.869302 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077867 6.358526 2.391915 3.841879 12 C 3.690895 2.944492 6.375038 2.407375 1.452379 13 C 5.021831 2.367145 4.131357 2.419988 2.912264 14 C 3.907872 4.089898 6.386865 2.813939 5.029524 15 C 1.747038 4.122789 7.828882 3.029315 4.309740 16 C 5.222606 1.354674 3.584979 3.732063 3.462106 17 C 6.261440 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228468 9.968431 4.402184 5.653414 19 C 6.520807 2.334647 2.342973 4.864077 4.498855 20 C 7.398284 4.104930 2.352436 4.137920 4.651518 21 C 5.973696 3.806113 6.089243 4.213100 1.340199 22 C 1.716439 5.984315 10.140367 5.146964 5.882991 23 C 7.482402 3.586292 1.341979 4.990851 4.980453 24 C 3.982000 7.607261 11.130015 5.192372 6.598454 25 C 7.103101 5.358707 6.590313 4.030713 2.090724 26 C 4.704289 8.694151 12.429101 6.560137 7.734547 27 C 4.972035 8.028660 11.072764 4.900721 6.654046 28 C 6.077263 9.966074 13.533549 7.478238 8.743841 29 C 6.288565 9.389262 12.294178 6.068300 7.800778 30 C 6.761106 10.281471 13.475469 7.269617 8.776217 31 C 8.190989 11.675579 14.740248 8.497019 10.013249 32 H 2.769560 2.323302 6.055480 3.302971 4.109183 33 H 3.307891 3.873643 7.430312 2.591605 2.073604 34 H 3.421684 2.289601 6.338427 3.353478 2.059810 35 H 4.373713 4.944154 6.947439 2.524714 5.193524 36 H 4.778750 3.913562 5.458862 3.100347 5.179617 37 H 3.806125 4.597457 7.070039 3.842745 5.940842 38 H 5.232139 4.595929 6.388155 0.976243 2.456185 39 H 6.478035 4.487078 4.492565 2.333284 3.859427 40 H 6.916151 2.572587 2.607652 5.834664 5.198117 41 H 8.356037 5.187761 2.591623 4.761094 5.448747 42 H 5.871215 3.439383 6.122856 4.886802 2.129362 43 H 2.452216 6.796234 11.098893 6.191215 6.709793 44 H 8.040912 6.359068 7.080977 4.627118 3.131972 45 H 4.434233 8.668531 12.661862 7.058929 7.991845 46 H 4.900543 7.409733 10.152757 3.966538 5.986787 47 H 6.776526 10.823515 14.525017 8.518329 9.655444 48 H 7.110700 9.865520 12.416057 6.217346 8.093931 6 7 8 9 10 6 N 0.000000 7 N 5.091098 0.000000 8 N 6.943938 2.249249 0.000000 9 N 7.608866 10.667322 12.631089 0.000000 10 C 3.221922 2.980875 4.500699 10.364737 0.000000 11 C 2.492924 4.460389 5.940391 10.043059 1.559592 12 C 3.561013 2.435276 3.608054 10.391175 1.545828 13 C 4.666327 3.413802 4.405506 11.811232 1.534891 14 C 3.026514 5.387670 7.027876 10.099297 2.552696 15 C 1.294373 4.905197 6.494147 8.864567 2.558479 16 C 5.506437 4.292006 4.672020 12.901729 2.568706 17 C 5.500306 3.695732 4.729608 12.215314 2.549987 18 C 1.380366 6.003913 7.746045 6.860264 4.438971 19 C 6.836774 5.210045 5.218858 14.201814 3.858688 20 C 6.832771 4.716169 5.267126 13.571420 3.841395 21 C 6.034415 2.196545 1.321286 12.220475 3.606517 22 C 2.310260 6.499737 7.947674 7.763658 4.817705 23 C 7.384752 5.360207 5.474093 14.481923 4.324253 24 C 2.458788 6.709657 8.583359 5.385936 5.545645 25 C 6.394123 1.319677 1.353617 11.693501 4.130881 26 C 3.742613 7.898486 9.660843 4.826412 6.834234 27 C 2.833885 6.489122 8.544309 4.828019 5.596201 28 C 4.876887 8.748264 10.576666 3.505721 7.929545 29 C 4.217169 7.495001 9.563800 3.506777 6.886713 30 C 5.069898 8.570786 10.535086 2.591270 7.955515 31 C 6.469612 9.701329 11.670315 1.157428 9.276421 32 H 3.324954 4.972411 6.095366 10.932456 2.140340 33 H 2.943003 2.741410 4.157406 9.412137 2.159262 34 H 4.036618 3.306757 3.916435 11.069142 2.190084 35 H 2.797778 5.294354 7.174474 9.316023 2.829231 36 H 4.062767 5.511806 6.988091 11.061835 2.770418 37 H 3.260711 6.392105 7.985261 10.147167 3.500217 38 H 3.783962 1.940630 4.073974 9.691601 1.941837 39 H 5.282366 3.550593 4.970841 11.523344 2.715781 40 H 7.563378 6.043112 5.768032 15.035103 4.718910 41 H 7.580673 5.294283 5.856858 13.992285 4.713363 42 H 6.379746 3.225871 2.149358 12.819353 4.014979 43 H 3.352576 7.361452 8.691615 7.730175 5.837375 44 H 7.104006 2.100444 2.149675 11.862838 4.965931 45 H 4.101930 8.321527 9.928311 5.627722 7.128807 46 H 2.453407 5.730400 7.871974 5.646261 4.809166 47 H 5.841965 9.704109 11.456574 3.487292 8.910259 48 H 4.845875 7.616588 9.747305 3.488951 7.208573 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904518 3.077196 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825869 4.481563 17 C 3.570614 3.639054 1.393805 3.635758 4.923977 18 C 3.676831 4.440476 5.910914 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845311 5.816621 20 C 4.740553 4.799802 2.435483 4.689437 6.171572 21 C 4.906254 2.534603 3.628642 6.128204 5.434299 22 C 3.915983 4.587314 6.198000 4.752699 2.437069 23 C 5.062494 5.077512 2.789383 5.183536 6.521021 24 C 4.943356 5.555355 7.045894 5.336035 3.586066 25 C 5.647308 3.482067 4.227177 6.576376 6.158369 26 C 6.168685 6.700497 8.340289 6.599752 4.727590 27 C 5.221020 5.785596 7.051757 5.389575 4.120840 28 C 7.358860 7.821068 9.440779 7.676082 5.973972 29 C 6.581538 7.050287 8.319506 6.659483 5.504701 30 C 7.539536 7.976951 9.435064 7.705169 6.302076 31 C 8.918548 9.301038 10.737492 9.016321 7.717571 32 H 1.092618 2.820457 2.629916 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148506 2.583266 34 H 2.761979 1.088466 2.830900 4.234243 3.117339 35 H 2.165059 4.180549 3.548281 1.089608 2.745075 36 H 2.173335 4.243959 2.709037 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778455 3.760829 39 H 3.764697 3.876368 2.128195 3.649037 4.958605 40 H 5.137196 5.075627 3.422139 5.619742 6.451418 41 H 5.626340 5.709204 3.420811 5.397535 7.033210 42 H 5.096077 2.872843 3.941513 6.406548 5.613171 43 H 4.950038 5.467482 7.200232 5.791713 3.496165 44 H 6.496048 4.465614 5.023395 7.292469 6.999137 45 H 6.352839 6.887164 8.609812 6.897990 4.855224 46 H 4.568582 5.174275 6.202514 4.638913 3.713053 47 H 8.297401 8.728794 10.425964 8.646577 6.869732 48 H 7.043975 7.472138 8.564484 6.993502 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633059 6.826975 0.000000 19 C 1.381734 2.781346 7.990101 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758077 4.310707 6.812296 4.515537 4.990882 22 C 6.652829 7.302865 1.365149 8.000026 8.562577 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907548 7.806805 1.474515 9.258150 9.173347 25 C 4.882515 4.336143 7.258635 5.549842 5.060484 26 C 9.118973 9.163339 2.508882 10.482213 10.525472 27 C 8.100483 7.582963 2.482649 9.404675 8.955328 28 C 10.311681 10.155811 3.777637 11.668603 11.532146 29 C 9.419430 8.749933 3.760813 10.707159 10.112908 30 C 10.450096 9.974535 4.269020 11.774556 11.348912 31 C 11.799222 11.195621 5.702844 13.109798 12.561107 32 H 2.730339 3.847397 4.308751 3.954217 4.807951 33 H 4.129571 4.489626 3.619950 5.458294 5.741313 34 H 2.886437 4.124121 4.769268 4.158716 5.113074 35 H 4.558237 3.852408 4.094876 5.580390 5.004146 36 H 3.371895 3.011340 5.346889 4.154562 3.853848 37 H 4.539829 4.635412 4.297723 5.500929 5.579135 38 H 4.019240 2.902834 4.940678 5.075033 4.221753 39 H 3.346577 1.082517 6.628936 3.863807 2.145902 40 H 2.150235 3.863638 8.634773 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696365 4.807712 7.076381 4.381802 5.368620 43 H 7.572336 8.342222 2.208861 8.907806 9.588275 44 H 5.767004 4.884363 7.970783 6.329747 5.514290 45 H 9.243734 9.554888 2.738302 10.607395 10.889567 46 H 7.335663 6.621382 2.669118 8.596805 7.983873 47 H 11.243935 11.186322 4.651800 12.608713 12.560763 48 H 9.755743 8.829146 4.627757 10.990565 10.160943 21 22 23 24 25 21 C 0.000000 22 C 6.877801 0.000000 23 C 5.057553 8.841450 0.000000 24 C 7.794947 2.536577 9.798865 0.000000 25 C 2.090439 7.684998 5.602174 7.940335 0.000000 26 C 8.857014 3.024695 11.097469 1.399334 9.079447 27 C 7.922854 3.767705 9.755930 1.398602 7.708909 28 C 9.882717 4.405924 12.201028 2.419729 9.891850 29 C 9.052118 4.948739 10.989669 2.419707 8.645829 30 C 9.974040 5.208875 12.155769 2.794668 9.697407 31 C 11.198680 6.619078 13.430801 4.228509 10.770601 32 H 4.946473 4.216074 4.823766 5.691126 6.037479 33 H 3.196440 3.838680 6.118601 4.634751 3.873736 34 H 2.646112 4.602983 5.098843 6.028118 4.138329 35 H 6.405433 4.860636 5.737948 4.898926 6.527629 36 H 6.158861 5.777564 4.330558 6.398321 6.582418 37 H 7.007856 4.626078 5.936660 5.362729 7.594299 38 H 3.697732 5.684351 5.121585 5.621478 3.161266 39 H 4.699153 7.294517 3.367809 7.439050 4.285023 40 H 5.021380 8.493839 2.159851 9.967292 6.293852 41 H 5.777350 9.439228 2.140006 9.853111 5.529351 42 H 1.080589 6.935184 5.160587 8.175306 3.149344 43 H 7.616477 1.079278 9.812371 2.940953 8.493891 44 H 3.134861 8.510272 6.188786 8.512307 1.080665 45 H 9.031887 2.728239 11.339630 2.159879 9.482238 46 H 7.297692 4.030392 8.850709 2.142379 6.971184 47 H 10.747661 5.066261 13.191204 3.402144 10.819012 48 H 9.357823 5.889134 11.141967 3.402306 8.718967 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140783 8.073322 7.518210 8.387592 33 H 5.729852 4.912617 6.821085 6.148369 7.004278 34 H 7.064847 6.465861 8.276930 7.770553 8.591729 35 H 6.222859 4.700766 7.164999 5.885073 7.023186 36 H 7.680222 6.374575 8.740134 7.612982 8.713966 37 H 6.504147 5.571672 7.605251 6.821201 7.746616 38 H 6.953988 5.251489 7.800879 6.323445 7.529347 39 H 8.825431 7.036142 9.710169 8.110572 9.395171 40 H 11.131890 10.222915 12.367281 11.552759 12.563528 41 H 11.230164 9.506851 12.165142 10.587590 11.875877 42 H 9.166811 8.467233 10.273061 9.652202 10.497001 43 H 2.914288 4.308196 4.247705 5.307128 5.285073 44 H 9.651572 8.130432 10.352804 8.945561 10.031732 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323029 3.266362 0.000000 34 H 9.955411 2.609241 1.777474 0.000000 35 H 8.269970 3.056907 4.252498 4.737691 0.000000 36 H 9.998120 2.499119 4.718428 4.534227 1.773728 37 H 9.061811 2.475840 4.855541 4.874940 1.772307 38 H 8.696763 4.038326 2.602120 3.469906 3.476141 39 H 10.547028 4.309730 4.531629 4.586278 3.548045 40 H 13.925687 4.478116 6.132917 4.635864 6.449550 41 H 13.025601 5.787435 6.596934 6.114251 5.568006 42 H 11.768194 4.909008 3.577179 2.545421 6.839460 43 H 6.624426 5.149970 4.681327 5.387647 5.914987 44 H 11.007222 6.968969 4.770271 5.190431 7.125858 45 H 4.580119 6.836557 5.939404 7.089126 6.680790 46 H 4.595369 5.573775 4.417140 5.955136 3.853217 47 H 2.673005 8.950170 7.712423 9.118759 8.180592 48 H 2.673250 8.046660 6.631821 8.289484 6.106311 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979969 4.813310 0.000000 39 H 3.160105 4.704808 2.417813 0.000000 40 H 4.958593 6.145962 6.051970 4.946065 0.000000 41 H 4.520978 6.285804 4.772440 2.497970 4.292602 42 H 6.427916 7.183839 4.527285 5.369714 4.667908 43 H 6.811895 5.585112 6.679990 8.355054 9.333331 44 H 7.265419 8.341871 3.684971 4.668812 7.108450 45 H 7.984101 6.705831 7.484095 9.328878 11.167669 46 H 5.550996 4.970097 4.332510 6.017778 9.468315 47 H 9.722220 8.513525 8.833325 10.767389 13.269060 48 H 7.862503 7.240367 6.401289 8.083097 11.894692 41 42 43 44 45 41 H 0.000000 42 H 6.243820 0.000000 43 H 10.483845 7.600772 0.000000 44 H 5.794007 4.164927 9.321560 0.000000 45 H 11.664742 9.218104 2.254608 10.136935 0.000000 46 H 8.489364 7.909377 4.778117 7.366534 4.288357 47 H 13.215244 11.089566 4.697719 11.287709 2.452660 48 H 10.532391 10.049538 6.327487 8.897927 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747190 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4854420063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2792 2542. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 582. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2455 945. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000571 -0.000002670 -0.000001897 2 9 0.000000403 -0.000002025 -0.000000358 3 9 -0.000000229 0.000001177 0.000000315 4 8 -0.000000248 0.000001308 0.000000540 5 7 0.000000020 -0.000000859 0.000002735 6 7 0.000000093 -0.000000175 -0.000001308 7 7 -0.000000168 0.000000368 0.000003269 8 7 0.000000013 -0.000000965 0.000004846 9 7 -0.000000351 0.000002088 -0.000000565 10 6 -0.000000024 0.000000056 0.000000133 11 6 0.000000080 -0.000000310 -0.000001409 12 6 0.000000174 -0.000001197 0.000001249 13 6 -0.000000087 0.000000378 0.000000233 14 6 -0.000000079 0.000000943 -0.000002446 15 6 0.000000281 -0.000001015 -0.000001515 16 6 0.000000106 -0.000000682 -0.000000086 17 6 -0.000000339 0.000001722 0.000000519 18 6 0.000000207 -0.000001035 -0.000001496 19 6 0.000000115 -0.000000446 -0.000000008 20 6 -0.000000404 0.000002022 0.000000552 21 6 0.000000133 -0.000001567 0.000003577 22 6 0.000000532 -0.000002494 -0.000001794 23 6 -0.000000186 0.000000935 0.000000271 24 6 0.000000139 -0.000000389 -0.000001283 25 6 -0.000000226 0.000000292 0.000004610 26 6 0.000000286 -0.000001142 -0.000001565 27 6 -0.000000165 0.000001009 -0.000000841 28 6 0.000000146 -0.000000515 -0.000001379 29 6 -0.000000280 0.000001642 -0.000000631 30 6 -0.000000120 0.000000897 -0.000000937 31 6 -0.000000288 0.000001534 -0.000000714 32 1 0.000000269 -0.000001162 -0.000001752 33 1 0.000000178 -0.000001235 0.000001264 34 1 0.000000361 -0.000002160 0.000000916 35 1 -0.000000251 0.000001785 -0.000002144 36 1 -0.000000159 0.000001367 -0.000002419 37 1 0.000000017 0.000000618 -0.000003549 38 1 -0.000000314 0.000001380 0.000001595 39 1 -0.000000508 0.000002557 0.000000709 40 1 0.000000252 -0.000001301 -0.000000241 41 1 -0.000000604 0.000003076 0.000000790 42 1 0.000000382 -0.000002597 0.000003219 43 1 0.000000694 -0.000003302 -0.000001991 44 1 -0.000000403 0.000001086 0.000005430 45 1 0.000000487 -0.000002217 -0.000001993 46 1 -0.000000268 0.000001581 -0.000000576 47 1 0.000000267 -0.000001093 -0.000001632 48 1 -0.000000506 0.000002730 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005430 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000021 Search for a local minimum. Step number 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 43 DE= -3.37D-11 DEPred=-3.18D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00120 0.00263 0.00287 0.00358 0.00532 Eigenvalues --- 0.00723 0.01012 0.01267 0.01524 0.01574 Eigenvalues --- 0.01806 0.01834 0.02006 0.02110 0.02120 Eigenvalues --- 0.02173 0.02183 0.02199 0.02213 0.02221 Eigenvalues --- 0.02227 0.02235 0.02237 0.02264 0.02271 Eigenvalues --- 0.02278 0.02304 0.02312 0.02329 0.02495 Eigenvalues --- 0.02521 0.02537 0.02826 0.02963 0.03944 Eigenvalues --- 0.04866 0.04928 0.05421 0.05586 0.05678 Eigenvalues --- 0.05747 0.05864 0.06336 0.06670 0.07318 Eigenvalues --- 0.07554 0.08190 0.08495 0.09354 0.12556 Eigenvalues --- 0.14560 0.15156 0.15338 0.15977 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16011 Eigenvalues --- 0.16029 0.16095 0.16118 0.16697 0.16979 Eigenvalues --- 0.17857 0.19056 0.20430 0.21839 0.22004 Eigenvalues --- 0.22669 0.22797 0.23218 0.23855 0.24040 Eigenvalues --- 0.24149 0.24566 0.24811 0.24864 0.25010 Eigenvalues --- 0.25085 0.25858 0.26048 0.26757 0.27224 Eigenvalues --- 0.27831 0.28529 0.29480 0.30311 0.31190 Eigenvalues --- 0.32156 0.32638 0.34018 0.34572 0.34667 Eigenvalues --- 0.34772 0.34821 0.34924 0.35015 0.35168 Eigenvalues --- 0.35509 0.35517 0.35545 0.35593 0.35626 Eigenvalues --- 0.35704 0.35754 0.35810 0.36061 0.36210 Eigenvalues --- 0.36351 0.40747 0.42201 0.42657 0.42856 Eigenvalues --- 0.43223 0.43295 0.44857 0.45681 0.46351 Eigenvalues --- 0.46827 0.47099 0.47531 0.47949 0.48168 Eigenvalues --- 0.48261 0.49274 0.50125 0.50434 0.52316 Eigenvalues --- 0.52945 0.53383 0.55271 0.56325 0.61821 Eigenvalues --- 0.63518 0.67177 1.29842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-9.88312716D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84240 0.15760 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 -0.00000 0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 -0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 -0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 -0.00000 0.00000 0.00000 1.56096 A2 1.87882 0.00000 -0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 -0.00000 0.00000 0.00000 1.79402 A9 1.87239 0.00000 -0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 -0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 0.00000 -0.00000 0.00000 0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 -0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 0.00000 0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94246 -0.00000 -0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 -0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 -0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 -0.00000 -0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 -0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 -0.00000 -0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 0.00000 -0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 0.00000 0.00000 0.00000 0.00000 2.13087 A43 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 0.00000 -0.00000 0.00000 0.00000 1.99996 A46 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 -0.00000 -0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 -0.00000 -0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A54 1.92813 -0.00000 0.00000 0.00000 0.00000 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3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 -0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.843114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743836 2.565066 2 9 0 -3.543915 -1.092378 1.743314 3 9 0 -7.012266 -1.094047 -1.394645 4 8 0 -0.864936 0.257820 -1.278710 5 7 0 -2.114333 2.041052 0.697260 6 7 0 1.541052 -1.028291 0.241962 7 7 0 -1.823937 2.732773 -0.429231 8 7 0 -3.466205 3.759434 0.714465 9 7 0 8.629802 0.991816 -1.645800 10 6 0 -1.554004 -0.222508 -0.148058 11 6 0 -0.891256 -1.574432 0.258631 12 6 0 -1.417102 0.803481 1.000066 13 6 0 -3.033842 -0.459029 -0.479763 14 6 0 -0.807069 -2.534101 -0.932201 15 6 0 0.474436 -1.400004 0.874070 16 6 0 -3.958614 -0.880203 0.471250 17 6 0 -3.520152 -0.263903 -1.771321 18 6 0 2.646798 -0.984817 1.067097 19 6 0 -5.295200 -1.101237 0.199455 20 6 0 -4.854834 -0.472615 -2.096977 21 6 0 -3.095970 2.667838 1.360330 22 6 0 2.403127 -1.339576 2.362629 23 6 0 -5.719290 -0.887642 -1.100506 24 6 0 3.942753 -0.568976 0.499848 25 6 0 -2.662291 3.750475 -0.374535 26 6 0 5.123742 -0.629150 1.248032 27 6 0 4.000755 -0.101189 -0.816928 28 6 0 6.329856 -0.228360 0.701857 29 6 0 5.202464 0.301242 -1.373873 30 6 0 6.374300 0.240246 -0.615009 31 6 0 7.622241 0.655970 -1.185728 32 1 0 -1.536911 -2.014342 1.022452 33 1 0 -0.359597 1.030083 1.142996 34 1 0 -1.830294 0.414705 1.928982 35 1 0 -0.148692 -2.126448 -1.698754 36 1 0 -1.794594 -2.698532 -1.367335 37 1 0 -0.410372 -3.498511 -0.607866 38 1 0 -1.055015 1.212103 -1.357864 39 1 0 -2.820812 0.053017 -2.534426 40 1 0 -5.976133 -1.427347 0.974995 41 1 0 -5.224468 -0.319196 -3.103416 42 1 0 -3.498448 2.302312 2.294179 43 1 0 3.089272 -1.380418 3.194721 44 1 0 -2.688786 4.508209 -1.144583 45 1 0 5.108284 -0.998665 2.266762 46 1 0 3.087363 -0.056716 -1.396382 47 1 0 7.239442 -0.279350 1.288862 48 1 0 5.237947 0.664065 -2.394589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417490 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623911 4.258238 6.295287 0.000000 5 N 5.099317 3.599488 6.180182 2.940301 0.000000 6 N 2.557119 5.302364 8.708734 3.123348 4.794789 7 N 5.968008 4.723352 6.518843 2.786878 1.353436 8 N 7.173866 4.960307 6.370178 4.795900 2.186479 9 N 9.346068 12.807394 15.782528 9.530139 11.046595 10 C 3.869301 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358525 2.391915 3.841879 12 C 3.690894 2.944492 6.375038 2.407375 1.452379 13 C 5.021829 2.367145 4.131357 2.419988 2.912265 14 C 3.907872 4.089899 6.386868 2.813937 5.029524 15 C 1.747038 4.122786 7.828881 3.029317 4.309739 16 C 5.222603 1.354674 3.584979 3.732063 3.462107 17 C 6.261439 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228464 9.968431 4.402185 5.653409 19 C 6.520804 2.334647 2.342973 4.864077 4.498856 20 C 7.398283 4.104930 2.352436 4.137920 4.651519 21 C 5.973692 3.806121 6.089255 4.213102 1.340199 22 C 1.716439 5.984310 10.140365 5.146966 5.882988 23 C 7.482400 3.586292 1.341979 4.990851 4.980455 24 C 3.982000 7.607257 11.130015 5.192373 6.598447 25 C 7.103100 5.358709 6.590317 4.030714 2.090724 26 C 4.704288 8.694145 12.429101 6.560138 7.734537 27 C 4.972035 8.028658 11.072766 4.900722 6.654041 28 C 6.077263 9.966068 13.533549 7.478238 8.743831 29 C 6.288565 9.389259 12.294181 6.068302 7.800772 30 C 6.761106 10.281467 13.475470 7.269618 8.776208 31 C 8.190989 11.675575 14.740250 8.497019 10.013240 32 H 2.769560 2.323301 6.055478 3.302971 4.109184 33 H 3.307891 3.873642 7.430313 2.591605 2.073604 34 H 3.421682 2.289600 6.338427 3.353478 2.059811 35 H 4.373712 4.944155 6.947444 2.524713 5.193523 36 H 4.778750 3.913565 5.458866 3.100344 5.179618 37 H 3.806125 4.597458 7.070040 3.842744 5.940842 38 H 5.232141 4.595929 6.388154 0.976243 2.456185 39 H 6.478035 4.487078 4.492565 2.333285 3.859428 40 H 6.916146 2.572587 2.607652 5.834664 5.198118 41 H 8.356035 5.187761 2.591623 4.761094 5.448748 42 H 5.871209 3.439395 6.122873 4.886806 2.129362 43 H 2.452216 6.796228 11.098890 6.191217 6.709789 44 H 8.040912 6.359070 7.080979 4.627119 3.131972 45 H 4.434233 8.668525 12.661860 7.058929 7.991833 46 H 4.900543 7.409732 10.152761 3.966541 5.986786 47 H 6.776526 10.823508 14.525017 8.518329 9.655432 48 H 7.110700 9.865518 12.416061 6.217347 8.093927 6 7 8 9 10 6 N 0.000000 7 N 5.091095 0.000000 8 N 6.943932 2.249248 0.000000 9 N 7.608866 10.667316 12.631071 0.000000 10 C 3.221921 2.980873 4.500702 10.364735 0.000000 11 C 2.492925 4.460387 5.940393 10.043059 1.559592 12 C 3.561009 2.435276 3.608054 10.391167 1.545828 13 C 4.666327 3.413799 4.405514 11.811232 1.534891 14 C 3.026516 5.387668 7.027881 10.099300 2.552696 15 C 1.294373 4.905197 6.494146 8.864567 2.558479 16 C 5.506436 4.292004 4.672029 12.901728 2.568706 17 C 5.500307 3.695729 4.729618 12.215316 2.549987 18 C 1.380366 6.003911 7.746036 6.860264 4.438970 19 C 6.836773 5.210042 5.218868 14.201814 3.858688 20 C 6.832773 4.716166 5.267137 13.571424 3.841395 21 C 6.034409 2.196545 1.321286 12.220458 3.606521 22 C 2.310260 6.499737 7.947667 7.763657 4.817705 23 C 7.384753 5.360204 5.474106 14.481925 4.324253 24 C 2.458788 6.709653 8.583348 5.385936 5.545644 25 C 6.394120 1.319677 1.353617 11.693489 4.130882 26 C 3.742613 7.898480 9.660826 4.826412 6.834232 27 C 2.833885 6.489121 8.544301 4.828019 5.596200 28 C 4.876888 8.748257 10.576647 3.505721 7.929542 29 C 4.217169 7.494999 9.563790 3.506777 6.886712 30 C 5.069898 8.570781 10.535071 2.591270 7.955513 31 C 6.469612 9.701324 11.670298 1.157428 9.276419 32 H 3.324954 4.972411 6.095369 10.932457 2.140340 33 H 2.942998 2.741412 4.157404 9.412128 2.159262 34 H 4.036614 3.306757 3.916435 11.069134 2.190084 35 H 2.797779 5.294352 7.174478 9.316026 2.829231 36 H 4.062767 5.511803 6.988097 11.061837 2.770417 37 H 3.260714 6.392103 7.985265 10.147172 3.500217 38 H 3.783962 1.940628 4.073977 9.691600 1.941837 39 H 5.282369 3.550590 4.970850 11.523349 2.715781 40 H 7.563376 6.043110 5.768043 15.035101 4.718910 41 H 7.580675 5.294279 5.856871 13.992291 4.713363 42 H 6.379739 3.225871 2.149358 12.819333 4.014984 43 H 3.352576 7.361453 8.691607 7.730175 5.837375 44 H 7.104004 2.100444 2.149676 11.862827 4.965931 45 H 4.101930 8.321520 9.928292 5.627722 7.128805 46 H 2.453406 5.730401 7.871971 5.646261 4.809167 47 H 5.841965 9.704101 11.456552 3.487292 8.910256 48 H 4.845874 7.616587 9.747297 3.488951 7.208573 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904517 3.077198 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825871 4.481561 17 C 3.570613 3.639054 1.393805 3.635759 4.923977 18 C 3.676831 4.440471 5.910914 4.280966 2.220089 19 C 4.429688 4.394152 2.446938 4.845313 5.816620 20 C 4.740553 4.799802 2.435483 4.689439 6.171572 21 C 4.906257 2.534603 3.628650 6.128208 5.434297 22 C 3.915983 4.587311 6.197999 4.752699 2.437069 23 C 5.062494 5.077512 2.789383 5.183538 6.521021 24 C 4.943356 5.555349 7.045893 5.336037 3.586066 25 C 5.647308 3.482068 4.227179 6.576377 6.158368 26 C 6.168685 6.700489 8.340288 6.599756 4.727590 27 C 5.221020 5.785592 7.051758 5.389575 4.120840 28 C 7.358860 7.821060 9.440778 7.676085 5.973973 29 C 6.581538 7.050282 8.319506 6.659484 5.504701 30 C 7.539536 7.976944 9.435063 7.705172 6.302077 31 C 8.918548 9.301031 10.737491 9.016324 7.717571 32 H 1.092618 2.820458 2.629915 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148504 2.583265 34 H 2.761979 1.088466 2.830899 4.234243 3.117337 35 H 2.165059 4.180548 3.548283 1.089608 2.745075 36 H 2.173335 4.243958 2.709039 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778454 3.760831 39 H 3.764697 3.876368 2.128195 3.649037 4.958606 40 H 5.137196 5.075627 3.422139 5.619744 6.451417 41 H 5.626340 5.709204 3.420811 5.397536 7.033211 42 H 5.096081 2.872842 3.941524 6.406555 5.613168 43 H 4.950038 5.467479 7.200231 5.791713 3.496165 44 H 6.496048 4.465614 5.023396 7.292469 6.999137 45 H 6.352840 6.887155 8.609810 6.897994 4.855225 46 H 4.568581 5.174273 6.202515 4.638911 3.713052 47 H 8.297401 8.728785 10.425962 8.646581 6.869732 48 H 7.043975 7.472135 8.564485 6.993502 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633057 6.826976 0.000000 19 C 1.381734 2.781346 7.990099 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758086 4.310716 6.812287 4.515548 4.990893 22 C 6.652826 7.302865 1.365150 8.000022 8.562576 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907546 7.806806 1.474515 9.258148 9.173349 25 C 4.882517 4.336146 7.258631 5.549845 5.060487 26 C 9.118970 9.163340 2.508882 10.482210 10.525473 27 C 8.100483 7.582966 2.482649 9.404675 8.955331 28 C 10.311678 10.155812 3.777637 11.668601 11.532148 29 C 9.419429 8.749936 3.760813 10.707159 10.112912 30 C 10.450094 9.974537 4.269020 11.774555 11.348914 31 C 11.799220 11.195624 5.702844 13.109797 12.561110 32 H 2.730338 3.847395 4.308751 3.954215 4.807949 33 H 4.129571 4.489627 3.619944 5.458294 5.741314 34 H 2.886436 4.124120 4.769262 4.158716 5.113074 35 H 4.558240 3.852412 4.094877 5.580394 5.004150 36 H 3.371898 3.011340 5.346890 4.154566 3.853850 37 H 4.539830 4.635412 4.297726 5.500930 5.579135 38 H 4.019240 2.902833 4.940679 5.075032 4.221752 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634770 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696379 4.807725 7.076369 4.381818 5.368635 43 H 7.572332 8.342222 2.208861 8.907802 9.588274 44 H 5.767006 4.884365 7.970779 6.329749 5.514292 45 H 9.243729 9.554888 2.738303 10.607391 10.889567 46 H 7.335664 6.621386 2.669118 8.596806 7.983878 47 H 11.243931 11.186323 4.651800 12.608709 12.560764 48 H 9.755744 8.829150 4.627757 10.990566 10.160948 21 22 23 24 25 21 C 0.000000 22 C 6.877793 0.000000 23 C 5.057564 8.841448 0.000000 24 C 7.794935 2.536577 9.798865 0.000000 25 C 2.090439 7.684995 5.602178 7.940328 0.000000 26 C 8.856998 3.024695 11.097468 1.399334 9.079436 27 C 7.922845 3.767705 9.755932 1.398602 7.708905 28 C 9.882699 4.405924 12.201028 2.419729 9.891838 29 C 9.052107 4.948739 10.989672 2.419707 8.645823 30 C 9.974025 5.208875 12.155770 2.794668 9.697397 31 C 11.198664 6.619078 13.430802 4.228509 10.770590 32 H 4.946477 4.216074 4.823764 5.691126 6.037480 33 H 3.196437 3.838677 6.118601 4.634744 3.873736 34 H 2.646112 4.602978 5.098842 6.028111 4.138329 35 H 6.405436 4.860636 5.737952 4.898928 6.527630 36 H 6.158868 5.777564 4.330561 6.398322 6.582419 37 H 7.007859 4.626080 5.936661 5.362733 7.594299 38 H 3.697734 5.684353 5.121584 5.621478 3.161267 39 H 4.699161 7.294518 3.367809 7.439053 4.285026 40 H 5.021391 8.493835 2.159851 9.967290 6.293855 41 H 5.777361 9.439228 2.140006 9.853113 5.529355 42 H 1.080589 6.935173 5.160603 8.175292 3.149344 43 H 7.616468 1.079278 9.812368 2.940953 8.493888 44 H 3.134861 8.510271 6.188788 8.512301 1.080665 45 H 9.031868 2.728238 11.339628 2.159879 9.482226 46 H 7.297689 4.030393 8.850712 2.142379 6.971183 47 H 10.747640 5.066261 13.191203 3.402144 10.818997 48 H 9.357815 5.889134 11.141970 3.402306 8.718963 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140783 8.073323 7.518210 8.387592 33 H 5.729843 4.912612 6.821075 6.148363 7.004270 34 H 7.064839 6.465857 8.276921 7.770548 8.591722 35 H 6.222862 4.700766 7.165003 5.885074 7.023188 36 H 7.680225 6.374575 8.740137 7.612983 8.713968 37 H 6.504153 5.571674 7.605257 6.821204 7.746621 38 H 6.953987 5.251491 7.800878 6.323445 7.529346 39 H 8.825434 7.036147 9.710171 8.110577 9.395174 40 H 11.131886 10.222915 12.367277 11.552759 12.563526 41 H 11.230166 9.506855 12.165145 10.587595 11.875882 42 H 9.166791 8.467223 10.273040 9.652189 10.496982 43 H 2.914287 4.308196 4.247704 5.307128 5.285073 44 H 9.651563 8.130429 10.352793 8.945556 10.031724 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323020 3.266363 0.000000 34 H 9.955403 2.609242 1.777474 0.000000 35 H 8.269972 3.056907 4.252495 4.737690 0.000000 36 H 9.998122 2.499119 4.718426 4.534228 1.773728 37 H 9.061816 2.475840 4.855540 4.874940 1.772307 38 H 8.696762 4.038326 2.602121 3.469907 3.476140 39 H 10.547032 4.309728 4.531629 4.586278 3.548047 40 H 13.925685 4.478114 6.132917 4.635863 6.449554 41 H 13.025606 5.787433 6.596934 6.114250 5.568010 42 H 11.768174 4.909014 3.577174 2.545421 6.839466 43 H 6.624425 5.149969 4.681324 5.387643 5.914987 44 H 11.007212 6.968969 4.770272 5.190432 7.125858 45 H 4.580118 6.836558 5.939393 7.089116 6.680794 46 H 4.595369 5.573775 4.417138 5.955134 3.853216 47 H 2.673005 8.950170 7.712412 9.118749 8.180596 48 H 2.673250 8.046660 6.631816 8.289480 6.106311 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979966 4.813309 0.000000 39 H 3.160103 4.704807 2.417813 0.000000 40 H 4.958597 6.145963 6.051969 4.946065 0.000000 41 H 4.520979 6.285804 4.772439 2.497970 4.292602 42 H 6.427926 7.183845 4.527288 5.369724 4.667925 43 H 6.811896 5.585114 6.679993 8.355056 9.333325 44 H 7.265419 8.341871 3.684971 4.668814 7.108452 45 H 7.984105 6.705839 7.484093 9.328880 11.167664 46 H 5.550994 4.970096 4.332514 6.017783 9.468316 47 H 9.722224 8.513532 8.833323 10.767391 13.269056 48 H 7.862503 7.240368 6.401290 8.083102 11.894692 41 42 43 44 45 41 H 0.000000 42 H 6.243835 0.000000 43 H 10.483845 7.600759 0.000000 44 H 5.794010 4.164927 9.321558 0.000000 45 H 11.664744 9.218082 2.254606 10.136924 0.000000 46 H 8.489370 7.909371 4.778118 7.366535 4.288357 47 H 13.215247 11.089542 4.697719 11.287697 2.452660 48 H 10.532397 10.049527 6.327487 8.897925 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747188 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4854880987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3515 817. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2867 1670. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002779 -0.000001882 2 9 0.000000385 -0.000002024 -0.000000337 3 9 -0.000000206 0.000001186 0.000000320 4 8 -0.000000250 0.000001296 0.000000564 5 7 0.000000053 -0.000000843 0.000002764 6 7 0.000000072 -0.000000270 -0.000001276 7 7 -0.000000038 0.000000565 0.000003302 8 7 -0.000000050 -0.000001110 0.000004769 9 7 -0.000000377 0.000002054 -0.000000575 10 6 -0.000000009 0.000000084 0.000000106 11 6 0.000000123 -0.000000368 -0.000001414 12 6 0.000000239 -0.000001220 0.000001239 13 6 -0.000000036 0.000000377 0.000000223 14 6 -0.000000084 0.000000939 -0.000002440 15 6 0.000000283 -0.000000823 -0.000001523 16 6 0.000000098 -0.000000691 -0.000000050 17 6 -0.000000372 0.000001738 0.000000457 18 6 0.000000221 -0.000001073 -0.000001540 19 6 0.000000066 -0.000000453 -0.000000048 20 6 -0.000000399 0.000002013 0.000000566 21 6 -0.000000037 -0.000001455 0.000003541 22 6 0.000000509 -0.000002397 -0.000001795 23 6 -0.000000193 0.000000905 0.000000287 24 6 0.000000151 -0.000000400 -0.000001268 25 6 -0.000000212 0.000000234 0.000004659 26 6 0.000000265 -0.000001151 -0.000001595 27 6 -0.000000163 0.000001030 -0.000000816 28 6 0.000000136 -0.000000535 -0.000001424 29 6 -0.000000279 0.000001661 -0.000000605 30 6 -0.000000128 0.000000884 -0.000000930 31 6 -0.000000247 0.000001569 -0.000000703 32 1 0.000000281 -0.000001174 -0.000001733 33 1 0.000000207 -0.000001253 0.000001255 34 1 0.000000350 -0.000002143 0.000000913 35 1 -0.000000255 0.000001784 -0.000002140 36 1 -0.000000166 0.000001361 -0.000002427 37 1 0.000000021 0.000000609 -0.000003556 38 1 -0.000000337 0.000001388 0.000001606 39 1 -0.000000500 0.000002581 0.000000716 40 1 0.000000257 -0.000001303 -0.000000241 41 1 -0.000000598 0.000003077 0.000000798 42 1 0.000000362 -0.000002632 0.000003207 43 1 0.000000695 -0.000003303 -0.000001984 44 1 -0.000000400 0.000001082 0.000005447 45 1 0.000000494 -0.000002246 -0.000001990 46 1 -0.000000281 0.000001607 -0.000000570 47 1 0.000000277 -0.000001128 -0.000001643 48 1 -0.000000506 0.000002752 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005447 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000064 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 44 DE= -2.73D-11 DEPred=-1.84D-12 R= 1.48D+01 Trust test= 1.48D+01 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00128 0.00206 0.00306 0.00388 0.00556 Eigenvalues --- 0.00687 0.01012 0.01291 0.01527 0.01567 Eigenvalues --- 0.01780 0.01835 0.02003 0.02103 0.02120 Eigenvalues --- 0.02173 0.02184 0.02195 0.02213 0.02220 Eigenvalues --- 0.02227 0.02233 0.02237 0.02257 0.02269 Eigenvalues --- 0.02278 0.02303 0.02312 0.02329 0.02495 Eigenvalues --- 0.02521 0.02540 0.02835 0.02964 0.03938 Eigenvalues --- 0.04898 0.04938 0.05409 0.05582 0.05676 Eigenvalues --- 0.05727 0.05883 0.06344 0.06684 0.07333 Eigenvalues --- 0.07538 0.08133 0.08543 0.09359 0.12626 Eigenvalues --- 0.14620 0.15097 0.15371 0.15972 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16030 0.16097 0.16116 0.16738 0.16938 Eigenvalues --- 0.17763 0.19289 0.20592 0.21938 0.22039 Eigenvalues --- 0.22686 0.22869 0.23110 0.23735 0.24036 Eigenvalues --- 0.24136 0.24558 0.24830 0.24864 0.25013 Eigenvalues --- 0.25119 0.25844 0.26044 0.26818 0.27266 Eigenvalues --- 0.27695 0.28583 0.29463 0.30238 0.31243 Eigenvalues --- 0.32204 0.32667 0.33969 0.34572 0.34662 Eigenvalues --- 0.34760 0.34801 0.34902 0.34993 0.35191 Eigenvalues --- 0.35508 0.35519 0.35541 0.35587 0.35626 Eigenvalues --- 0.35703 0.35752 0.35810 0.36042 0.36207 Eigenvalues --- 0.36348 0.40592 0.42181 0.42783 0.42849 Eigenvalues --- 0.43280 0.43397 0.44919 0.45889 0.46309 Eigenvalues --- 0.46820 0.47099 0.47489 0.47898 0.48142 Eigenvalues --- 0.48285 0.49310 0.50105 0.50473 0.52342 Eigenvalues --- 0.52984 0.53503 0.55215 0.56308 0.61673 Eigenvalues --- 0.63514 0.67359 1.29643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-9.47448879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28113529D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30143 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62596 R31 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 -0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 -0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 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0.00001 -3.03911 D47 1.14213 -0.00000 0.00000 0.00001 0.00001 1.14214 D48 -3.09324 -0.00000 0.00000 0.00001 0.00001 -3.09323 D49 0.05333 -0.00000 0.00000 0.00001 0.00001 0.05334 D50 1.13171 0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00490 0.00000 0.00000 0.00001 0.00001 -2.00490 D52 -0.98601 -0.00000 0.00000 0.00000 0.00000 -0.98600 D53 2.16056 -0.00000 0.00000 0.00001 0.00001 2.16057 D54 1.12515 0.00000 0.00000 -0.00001 -0.00001 1.12513 D55 -0.97777 0.00000 0.00000 -0.00001 -0.00001 -0.97778 D56 -3.06705 0.00000 0.00000 -0.00001 -0.00001 -3.06706 D57 -1.07359 -0.00000 0.00000 -0.00001 -0.00001 -1.07360 D58 3.10669 -0.00000 0.00000 -0.00001 -0.00001 3.10668 D59 1.01741 -0.00000 0.00000 -0.00001 -0.00001 1.01740 D60 -3.11878 -0.00000 0.00000 -0.00001 -0.00001 -3.11880 D61 1.06149 -0.00000 0.00000 -0.00001 -0.00001 1.06148 D62 -1.02779 -0.00000 0.00000 -0.00001 -0.00001 -1.02780 D63 1.94484 0.00000 0.00000 -0.00002 -0.00002 1.94482 D64 -1.22664 -0.00000 0.00000 -0.00003 -0.00003 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-0.00000 3.13727 D120 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-4.845253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747318 -1.743758 2.565102 2 9 0 -3.543938 -1.092368 1.743307 3 9 0 -7.012228 -1.094088 -1.394720 4 8 0 -0.864919 0.257863 -1.278666 5 7 0 -2.114380 2.041065 0.697291 6 7 0 1.541064 -1.028269 0.241979 7 7 0 -1.823960 2.732810 -0.429178 8 7 0 -3.466335 3.759382 0.714446 9 7 0 8.629828 0.991706 -1.645868 10 6 0 -1.554002 -0.222479 -0.148029 11 6 0 -0.891246 -1.574398 0.258665 12 6 0 -1.417129 0.803507 1.000102 13 6 0 -3.033830 -0.459016 -0.479761 14 6 0 -0.807054 -2.534074 -0.932161 15 6 0 0.474447 -1.399958 0.874100 16 6 0 -3.958615 -0.880200 0.471233 17 6 0 -3.520118 -0.263897 -1.771329 18 6 0 2.646814 -0.984789 1.067107 19 6 0 -5.295193 -1.101254 0.199414 20 6 0 -4.854791 -0.472627 -2.097010 21 6 0 -3.096083 2.667795 1.360316 22 6 0 2.403146 -1.339517 2.362648 23 6 0 -5.719261 -0.887666 -1.100556 24 6 0 3.942770 -0.568976 0.499843 25 6 0 -2.662364 3.750472 -0.374513 26 6 0 5.123774 -0.629215 1.247998 27 6 0 4.000759 -0.101153 -0.816921 28 6 0 6.329890 -0.228452 0.701807 29 6 0 5.202470 0.301252 -1.373882 30 6 0 6.374321 0.240192 -0.615045 31 6 0 7.622264 0.655885 -1.185782 32 1 0 -1.536898 -2.014307 1.022489 33 1 0 -0.359630 1.030128 1.143042 34 1 0 -1.830324 0.414722 1.929013 35 1 0 -0.148689 -2.126416 -1.698722 36 1 0 -1.794580 -2.698523 -1.367286 37 1 0 -0.410340 -3.498476 -0.607823 38 1 0 -1.055010 1.212143 -1.357820 39 1 0 -2.820769 0.053033 -2.534421 40 1 0 -5.976137 -1.427371 0.974940 41 1 0 -5.224407 -0.319214 -3.103456 42 1 0 -3.498592 2.302238 2.294139 43 1 0 3.089294 -1.380344 3.194739 44 1 0 -2.688854 4.508215 -1.144553 45 1 0 5.108325 -0.998764 2.266715 46 1 0 3.087355 -0.056631 -1.396353 47 1 0 7.239488 -0.279495 1.288789 48 1 0 5.237944 0.664104 -2.394587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417526 0.000000 3 F 8.735721 4.677205 0.000000 4 O 4.623889 4.258237 6.295287 0.000000 5 N 5.099306 3.599470 6.180178 2.940300 0.000000 6 N 2.557119 5.302389 8.708726 3.123339 4.794829 7 N 5.967986 4.723347 6.518861 2.786889 1.353436 8 N 7.173866 4.960248 6.370094 4.795883 2.186479 9 N 9.346068 12.807437 15.782506 9.530141 11.046698 10 C 3.869295 2.879879 5.666231 1.408511 2.480367 11 C 2.834295 3.077871 6.358522 2.391915 3.841877 12 C 3.690883 2.944488 6.375042 2.407373 1.452378 13 C 5.021836 2.367145 4.131357 2.419988 2.912258 14 C 3.907880 4.089887 6.386838 2.813952 5.029524 15 C 1.747039 4.122808 7.828882 3.029302 4.309748 16 C 5.222627 1.354675 3.584979 3.732063 3.462094 17 C 6.261440 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228501 9.968431 4.402170 5.653452 19 C 6.520831 2.334648 2.342973 4.864077 4.498846 20 C 7.398291 4.104930 2.352436 4.137920 4.651518 21 C 5.973697 3.806059 6.089185 4.213086 1.340200 22 C 1.716439 5.984352 10.140380 5.146944 5.883008 23 C 7.482419 3.586292 1.341978 4.990851 4.980450 24 C 3.982000 7.607295 11.130008 5.192363 6.598513 25 C 7.103087 5.358679 6.590288 4.030709 2.090723 26 C 4.704289 8.694197 12.429103 6.560136 7.734633 27 C 4.972033 8.028682 11.072744 4.900707 6.654086 28 C 6.077264 9.966120 13.533546 7.478239 8.743937 29 C 6.288564 9.389286 12.294155 6.068291 7.800833 30 C 6.761106 10.281507 13.475454 7.269615 8.776298 31 C 8.190989 11.675616 14.740231 8.497019 10.013338 32 H 2.769566 2.323307 6.055488 3.302973 4.109170 33 H 3.307874 3.873644 7.430315 2.591597 2.073605 34 H 3.421679 2.289603 6.338441 3.353477 2.059810 35 H 4.373724 4.944141 6.947394 2.524722 5.193526 36 H 4.778755 3.913537 5.458829 3.100378 5.179617 37 H 3.806134 4.597456 7.070022 3.842754 5.940840 38 H 5.232118 4.595924 6.388153 0.976243 2.456187 39 H 6.478028 4.487078 4.492564 2.333286 3.859432 40 H 6.916182 2.572588 2.607652 5.834664 5.198106 41 H 8.356039 5.187760 2.591623 4.761094 5.448749 42 H 5.871223 3.439306 6.122773 4.886782 2.129361 43 H 2.452216 6.796274 11.098910 6.191193 6.709807 44 H 8.040895 6.359044 7.080956 4.627117 3.131971 45 H 4.434234 8.668585 12.661872 7.058929 7.991941 46 H 4.900541 7.409741 10.152729 3.966514 5.986796 47 H 6.776527 10.823568 14.525019 8.518333 9.655554 48 H 7.110699 9.865536 12.416025 6.217334 8.093972 6 7 8 9 10 6 N 0.000000 7 N 5.091124 0.000000 8 N 6.943981 2.249249 0.000000 9 N 7.608866 10.667401 12.631242 0.000000 10 C 3.221930 2.980882 4.500678 10.364755 0.000000 11 C 2.492923 4.460395 5.940373 10.043056 1.559592 12 C 3.561047 2.435275 3.608053 10.391243 1.545829 13 C 4.666328 3.413810 4.405460 11.811237 1.534891 14 C 3.026501 5.387686 7.027850 10.099269 2.552697 15 C 1.294373 4.905200 6.494155 8.864566 2.558478 16 C 5.506446 4.292009 4.671961 12.901746 2.568706 17 C 5.500294 3.695751 4.729560 12.215296 2.549986 18 C 1.380366 6.003934 7.746103 6.860264 4.438978 19 C 6.836779 5.210051 5.218789 14.201822 3.858688 20 C 6.832757 4.716188 5.267067 13.571395 3.841395 21 C 6.034459 2.196546 1.321286 12.220614 3.606495 22 C 2.310260 6.499735 7.947713 7.763657 4.817705 23 C 7.384747 5.360221 5.474026 14.481911 4.324253 24 C 2.458788 6.709698 8.583448 5.385936 5.545656 25 C 6.394156 1.319677 1.353617 11.693619 4.130873 26 C 3.742610 7.898553 9.660975 4.826412 6.834253 27 C 2.833887 6.489148 8.544373 4.828019 5.596205 28 C 4.876885 8.748341 10.576815 3.505720 7.929565 29 C 4.217170 7.495042 9.563888 3.506777 6.886720 30 C 5.069897 8.570852 10.535215 2.591270 7.955531 31 C 6.469612 9.701403 11.670458 1.157428 9.276439 32 H 3.324954 4.972410 6.095335 10.932454 2.140339 33 H 2.943051 2.741399 4.157420 9.412218 2.159262 34 H 4.036652 3.306756 3.916434 11.069212 2.190087 35 H 2.797769 5.294370 7.174453 9.315999 2.829228 36 H 4.062758 5.511831 6.988054 11.061811 2.770425 37 H 3.260684 6.392117 7.985237 10.147113 3.500218 38 H 3.783967 1.940640 4.073966 9.691628 1.941836 39 H 5.282347 3.550617 4.970806 11.523316 2.715782 40 H 7.563387 6.043115 5.767961 15.035118 4.718909 41 H 7.580653 5.294304 5.856803 13.992245 4.713363 42 H 6.379794 3.225871 2.149358 12.819505 4.014949 43 H 3.352576 7.361445 8.691657 7.730175 5.837374 44 H 7.104036 2.100444 2.149675 11.862956 4.965926 45 H 4.101924 8.321602 9.928459 5.627722 7.128829 46 H 2.453412 5.730395 7.871994 5.646261 4.809159 47 H 5.841962 9.704199 11.456747 3.487291 8.910284 48 H 4.845877 7.616617 9.747374 3.488952 7.208576 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529364 0.000000 14 C 1.531709 3.904520 3.077184 0.000000 15 C 1.508080 2.906750 3.876380 2.488180 0.000000 16 C 3.152118 3.094143 1.391766 3.825853 4.481572 17 C 3.570610 3.639058 1.393806 3.635742 4.923970 18 C 3.676831 4.440509 5.910919 4.280953 2.220089 19 C 4.429687 4.394154 2.446938 4.845289 5.816629 20 C 4.740548 4.799806 2.435483 4.689415 6.171565 21 C 4.906235 2.534603 3.628596 6.128177 5.434309 22 C 3.915984 4.587328 6.198006 4.752696 2.437070 23 C 5.062491 5.077516 2.789384 5.183512 6.521022 24 C 4.943354 5.555402 7.045898 5.336017 3.586066 25 C 5.647301 3.482066 4.227157 6.576372 6.158373 26 C 6.168680 6.700564 8.340301 6.599720 4.727588 27 C 5.221020 5.785629 7.051751 5.389569 4.120841 28 C 7.358855 7.821140 9.440791 7.676048 5.973971 29 C 6.581538 7.050330 8.319501 6.659472 5.504701 30 C 7.539533 7.977012 9.435068 7.705145 6.302076 31 C 8.918545 9.301103 10.737496 9.016294 7.717571 32 H 1.092618 2.820447 2.629923 2.150230 2.108306 33 H 2.801480 1.090914 3.464446 4.148516 2.583279 34 H 2.761979 1.088466 2.830908 4.234241 3.117351 35 H 2.165059 4.180555 3.548257 1.089608 2.745078 36 H 2.173335 4.243961 2.709028 1.091597 3.443626 37 H 2.164289 4.701713 4.017141 1.092084 2.717116 38 H 3.225624 2.420312 2.734866 3.778467 3.760822 39 H 3.764694 3.876373 2.128196 3.649028 4.958593 40 H 5.137196 5.075628 3.422139 5.619719 6.451430 41 H 5.626334 5.709208 3.420811 5.397512 7.033200 42 H 5.096049 2.872841 3.941453 6.406505 5.613182 43 H 4.950039 5.467493 7.200239 5.791712 3.496166 44 H 6.496044 4.465612 5.023380 7.292470 6.999139 45 H 6.352832 6.887238 8.609829 6.897949 4.855220 46 H 4.568585 5.174284 6.202497 4.638925 3.713055 47 H 8.297395 8.728875 10.425981 8.646536 6.869730 48 H 7.043976 7.472171 8.564473 6.993499 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366684 0.000000 18 C 6.633076 6.826965 0.000000 19 C 1.381734 2.781346 7.990114 0.000000 20 C 2.750477 1.389601 8.157698 2.421299 0.000000 21 C 3.758019 4.310664 6.812357 4.515474 4.990833 22 C 6.652851 7.302861 1.365149 8.000048 8.562576 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907564 7.806791 1.474514 9.258161 9.173332 25 C 4.882488 4.336127 7.258673 5.549813 5.060464 26 C 9.119000 9.163332 2.508881 10.482234 10.525463 27 C 8.100488 7.582939 2.482649 9.404673 8.955300 28 C 10.311706 10.155802 3.777637 11.668622 11.532133 29 C 9.419435 8.749908 3.760812 10.707157 10.112878 30 C 10.450112 9.974518 4.269019 11.774564 11.348889 31 C 11.799239 11.195604 5.702844 13.109806 12.561082 32 H 2.730347 3.847404 4.308752 3.954226 4.807959 33 H 4.129573 4.489626 3.619994 5.458297 5.741314 34 H 2.886446 4.124131 4.769305 4.158728 5.113086 35 H 4.558212 3.852373 4.094871 5.580356 5.004103 36 H 3.371869 3.011334 5.346881 4.154528 3.853830 37 H 4.539822 4.635404 4.297697 5.500918 5.579121 38 H 4.019236 2.902833 4.940676 5.075030 4.221752 39 H 3.346577 1.082517 6.628917 3.863807 2.145902 40 H 2.150235 3.863638 8.634793 1.082349 3.406734 41 H 3.833450 2.163845 8.932677 3.394930 1.083091 42 H 3.696285 4.807655 7.076451 4.381713 5.368551 43 H 7.572361 8.342218 2.208861 8.907833 9.588277 44 H 5.766982 4.884352 7.970815 6.329723 5.514276 45 H 9.243767 9.554887 2.738301 10.607423 10.889564 46 H 7.335656 6.621349 2.669118 8.596791 7.983838 47 H 11.243966 11.186317 4.651800 12.608737 12.560754 48 H 9.755742 8.829115 4.627756 10.990554 10.160906 21 22 23 24 25 21 C 0.000000 22 C 6.877844 0.000000 23 C 5.057495 8.841461 0.000000 24 C 7.795034 2.536577 9.798862 0.000000 25 C 2.090439 7.685013 5.602149 7.940399 0.000000 26 C 8.857141 3.024698 11.097473 1.399334 9.079546 27 C 7.922917 3.767702 9.755913 1.398602 7.708953 28 C 9.882857 4.405926 12.201029 2.419729 9.891963 29 C 9.052201 4.948737 10.989651 2.419707 8.645893 30 C 9.974160 5.208874 12.155760 2.794667 9.697505 31 C 11.198811 6.619078 13.430789 4.228509 10.770711 32 H 4.946440 4.216078 4.823775 5.691125 6.037464 33 H 3.196457 3.838695 6.118603 4.634812 3.873736 34 H 2.646111 4.603005 5.098856 6.028167 4.138327 35 H 6.405413 4.860638 5.737907 4.898913 6.527627 36 H 6.158822 5.777561 4.330527 6.398307 6.582415 37 H 7.007830 4.626068 5.936646 5.362691 7.594294 38 H 3.697724 5.684338 5.121583 5.621486 3.161264 39 H 4.699123 7.294502 3.367809 7.439026 4.285014 40 H 5.021316 8.493870 2.159850 9.967311 6.293821 41 H 5.777305 9.439220 2.140006 9.853085 5.529335 42 H 1.080589 6.935241 5.160505 8.175405 3.149344 43 H 7.616523 1.079278 9.812386 2.940953 8.493904 44 H 3.134860 8.510281 6.188766 8.512365 1.080665 45 H 9.032028 2.728244 11.339642 2.159879 9.482349 46 H 7.297714 4.030388 8.850684 2.142379 6.971188 47 H 10.747822 5.066264 13.191210 3.402144 10.819145 48 H 9.357889 5.889131 11.141940 3.402306 8.719015 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806900 6.140785 8.073319 7.518210 8.387590 33 H 5.729935 4.912662 6.821172 6.148424 7.004353 34 H 7.064918 6.465896 8.277004 7.770597 8.591792 35 H 6.222832 4.700765 7.164970 5.885066 7.023165 36 H 7.680193 6.374574 8.740104 7.612976 8.713946 37 H 6.504086 5.571653 7.605188 6.821173 7.746567 38 H 6.954010 5.251488 7.800906 6.323452 7.529367 39 H 8.825413 7.036109 9.710148 8.110538 9.395143 40 H 11.131920 10.222920 12.367308 11.552764 12.563544 41 H 11.230143 9.506813 12.165117 10.587548 11.875842 42 H 9.166953 8.467305 10.273216 9.652295 10.497133 43 H 2.914294 4.308192 4.247709 5.307125 5.285073 44 H 9.651665 8.130470 10.352913 8.945620 10.031827 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792683 0.000000 33 H 8.323107 3.266355 0.000000 34 H 9.955477 2.609227 1.777474 0.000000 35 H 8.269947 3.056908 4.252516 4.737693 0.000000 36 H 9.998097 2.499115 4.718438 4.534221 1.773728 37 H 9.061759 2.475845 4.855548 4.874937 1.772306 38 H 8.696788 4.038325 2.602113 3.469907 3.476149 39 H 10.547000 4.309737 4.531628 4.586288 3.548014 40 H 13.925703 4.478124 6.132920 4.635874 6.449518 41 H 13.025562 5.787443 6.596933 6.114263 5.567959 42 H 11.768338 4.908961 3.577202 2.545418 6.839428 43 H 6.624425 5.149974 4.681336 5.387667 5.914991 44 H 11.007330 6.968958 4.770269 5.190430 7.125859 45 H 4.580119 6.836550 5.939493 7.089205 6.680755 46 H 4.595369 5.573779 4.417157 5.955149 3.853235 47 H 2.673004 8.950165 7.712519 9.118844 8.180557 48 H 2.673249 8.046662 6.631864 8.289518 6.106312 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979995 4.813318 0.000000 39 H 3.160115 4.704802 2.417815 0.000000 40 H 4.958555 6.145951 6.051966 4.946065 0.000000 41 H 4.520964 6.285789 4.772439 2.497969 4.292602 42 H 6.427853 7.183799 4.527273 5.369670 4.667815 43 H 6.811893 5.585105 6.679973 8.355039 9.333368 44 H 7.265425 8.341871 3.684972 4.668809 7.108422 45 H 7.984062 6.705758 7.484121 9.328865 11.167707 46 H 5.551012 4.970105 4.332490 6.017737 9.468308 47 H 9.722182 8.513451 8.833359 10.767371 13.269095 48 H 7.862505 7.240352 6.401289 8.083057 11.894687 41 42 43 44 45 41 H 0.000000 42 H 6.243756 0.000000 43 H 10.483839 7.600837 0.000000 44 H 5.793997 4.164927 9.321565 0.000000 45 H 11.664729 9.218264 2.254622 10.137040 0.000000 46 H 8.489320 7.909406 4.778111 7.366534 4.288357 47 H 13.215222 11.089745 4.697726 11.287839 2.452661 48 H 10.532340 10.049611 6.327482 8.897972 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747200 0.0627363 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4852691624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000001 0.000002 -0.000004 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2046 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2497 1010. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000370 -0.000002701 -0.000002284 2 9 0.000000302 -0.000001978 -0.000000519 3 9 -0.000000461 0.000001143 0.000000277 4 8 -0.000000369 0.000001144 0.000000236 5 7 -0.000000185 -0.000001312 0.000003118 6 7 0.000000393 -0.000000034 -0.000001215 7 7 -0.000000403 0.000000233 0.000003239 8 7 0.000000359 -0.000000649 0.000004448 9 7 -0.000000399 0.000002100 -0.000000571 10 6 0.000000127 -0.000000081 0.000000518 11 6 -0.000000011 -0.000000005 -0.000001264 12 6 0.000000160 -0.000000998 0.000001060 13 6 -0.000000352 0.000000431 -0.000000227 14 6 0.000000008 0.000000777 -0.000002642 15 6 0.000000296 -0.000001290 -0.000001175 16 6 0.000000180 -0.000000775 0.000000369 17 6 -0.000000309 0.000001760 0.000000640 18 6 -0.000000074 -0.000001181 -0.000001640 19 6 0.000000117 -0.000000424 0.000000027 20 6 -0.000000574 0.000001999 0.000000593 21 6 0.000000753 -0.000001969 0.000003485 22 6 0.000000709 -0.000002464 -0.000001615 23 6 0.000000218 0.000001069 0.000000135 24 6 0.000000152 -0.000000356 -0.000001321 25 6 -0.000000666 0.000000741 0.000004749 26 6 0.000000510 -0.000001106 -0.000001621 27 6 -0.000000225 0.000001083 -0.000001032 28 6 -0.000000052 -0.000000591 -0.000001190 29 6 -0.000000220 0.000001556 -0.000000458 30 6 -0.000000065 0.000000981 -0.000001140 31 6 -0.000000333 0.000001513 -0.000000643 32 1 0.000000399 -0.000001186 -0.000001787 33 1 0.000000094 -0.000001161 0.000001355 34 1 0.000000301 -0.000002319 0.000000899 35 1 -0.000000255 0.000001829 -0.000002114 36 1 -0.000000164 0.000001404 -0.000002395 37 1 -0.000000029 0.000000645 -0.000003537 38 1 -0.000000142 0.000001510 0.000001642 39 1 -0.000000413 0.000002516 0.000000768 40 1 0.000000268 -0.000001325 -0.000000208 41 1 -0.000000639 0.000003077 0.000000784 42 1 0.000000272 -0.000002504 0.000003320 43 1 0.000000739 -0.000003232 -0.000002031 44 1 -0.000000388 0.000001100 0.000005389 45 1 0.000000463 -0.000002202 -0.000001947 46 1 -0.000000207 0.000001555 -0.000000564 47 1 0.000000284 -0.000001065 -0.000001607 48 1 -0.000000536 0.000002741 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005389 RMS 0.000001489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000127 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 45 DE= 1.04D-10 DEPred=-4.85D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 2.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00111 0.00278 0.00289 0.00362 0.00536 Eigenvalues --- 0.00685 0.01010 0.01266 0.01523 0.01580 Eigenvalues --- 0.01830 0.01835 0.02019 0.02110 0.02120 Eigenvalues --- 0.02173 0.02184 0.02200 0.02213 0.02221 Eigenvalues --- 0.02227 0.02236 0.02240 0.02265 0.02274 Eigenvalues --- 0.02279 0.02304 0.02312 0.02329 0.02496 Eigenvalues --- 0.02531 0.02549 0.02838 0.02952 0.03945 Eigenvalues --- 0.04898 0.04925 0.05411 0.05583 0.05675 Eigenvalues --- 0.05739 0.05865 0.06333 0.06678 0.07327 Eigenvalues --- 0.07569 0.08190 0.08517 0.09366 0.12511 Eigenvalues --- 0.14731 0.15058 0.15317 0.15975 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16011 Eigenvalues --- 0.16031 0.16093 0.16119 0.16741 0.16975 Eigenvalues --- 0.17816 0.19111 0.20395 0.21902 0.22056 Eigenvalues --- 0.22671 0.22881 0.23175 0.23833 0.24036 Eigenvalues --- 0.24138 0.24579 0.24837 0.24870 0.25013 Eigenvalues --- 0.25103 0.25852 0.26063 0.26785 0.27231 Eigenvalues --- 0.27686 0.28551 0.29466 0.30240 0.31242 Eigenvalues --- 0.32202 0.32640 0.33829 0.34572 0.34647 Eigenvalues --- 0.34773 0.34807 0.34896 0.34987 0.35190 Eigenvalues --- 0.35511 0.35518 0.35541 0.35588 0.35626 Eigenvalues --- 0.35703 0.35753 0.35810 0.36045 0.36205 Eigenvalues --- 0.36330 0.40641 0.42192 0.42737 0.42812 Eigenvalues --- 0.43289 0.43379 0.44890 0.46011 0.46337 Eigenvalues --- 0.46812 0.47100 0.47480 0.47890 0.48153 Eigenvalues --- 0.48262 0.49279 0.50146 0.50456 0.52258 Eigenvalues --- 0.52964 0.53382 0.55231 0.56316 0.61590 Eigenvalues --- 0.63491 0.67147 1.29637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.81371365D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35953 0.64047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30143 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 -0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 0.00000 -0.00000 2.61110 R30 2.62596 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 -0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 -0.00000 0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 -0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 0.00000 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0.00162 D80 -3.13980 -0.00000 -0.00000 -0.00000 -0.00000 -3.13980 D81 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D82 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D83 3.13258 -0.00000 -0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 -0.00000 -0.00000 -0.00000 -0.00000 -0.00782 D85 0.00188 0.00000 -0.00000 0.00000 -0.00000 0.00187 D86 -3.13368 0.00000 -0.00000 0.00000 -0.00000 -3.13368 D87 3.13832 -0.00000 -0.00000 0.00000 -0.00000 3.13832 D88 0.00276 -0.00000 -0.00000 0.00000 -0.00000 0.00276 D89 -3.03088 -0.00000 -0.00004 -0.00000 -0.00004 -3.03092 D90 0.11142 -0.00000 -0.00004 -0.00000 -0.00004 0.11138 D91 0.11606 -0.00000 -0.00004 -0.00000 -0.00004 0.11602 D92 -3.02482 -0.00000 -0.00004 -0.00000 -0.00004 -3.02486 D93 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D94 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00160 D95 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D96 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D97 3.14100 0.00000 -0.00000 0.00000 0.00000 3.14100 D98 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D99 -0.00176 0.00000 -0.00000 0.00000 0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 0.00000 -0.00000 0.00000 -3.13575 D102 0.01327 0.00000 -0.00000 -0.00000 -0.00000 0.01326 D103 0.00514 0.00000 -0.00000 -0.00000 -0.00000 0.00514 D104 -3.12903 -0.00000 -0.00000 -0.00000 -0.00000 -3.12903 D105 3.13683 -0.00000 -0.00000 0.00000 -0.00000 3.13683 D106 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D107 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D108 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D109 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00278 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13149 0.00000 0.00000 0.00000 0.00000 3.13150 D112 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D113 0.00067 -0.00000 -0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 -0.00000 -0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 -0.00000 -0.00000 0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 0.00000 -0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-7.810285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747310 -1.743809 2.565080 2 9 0 -3.543925 -1.092379 1.743311 3 9 0 -7.012251 -1.094061 -1.394675 4 8 0 -0.864929 0.257836 -1.278692 5 7 0 -2.114351 2.041056 0.697272 6 7 0 1.541057 -1.028282 0.241969 7 7 0 -1.823941 2.732788 -0.429208 8 7 0 -3.466253 3.759415 0.714456 9 7 0 8.629811 0.991774 -1.645829 10 6 0 -1.554004 -0.222498 -0.148046 11 6 0 -0.891252 -1.574419 0.258645 12 6 0 -1.417114 0.803490 1.000081 13 6 0 -3.033838 -0.459025 -0.479762 14 6 0 -0.807064 -2.534092 -0.932185 15 6 0 0.474441 -1.399987 0.874082 16 6 0 -3.958615 -0.880204 0.471243 17 6 0 -3.520139 -0.263899 -1.771324 18 6 0 2.646804 -0.984806 1.067101 19 6 0 -5.295197 -1.101245 0.199438 20 6 0 -4.854818 -0.472617 -2.096990 21 6 0 -3.096015 2.667821 1.360322 22 6 0 2.403135 -1.339554 2.362636 23 6 0 -5.719279 -0.887650 -1.100526 24 6 0 3.942759 -0.568975 0.499846 25 6 0 -2.662314 3.750475 -0.374526 26 6 0 5.123754 -0.629170 1.248019 27 6 0 4.000757 -0.101178 -0.816927 28 6 0 6.329868 -0.228391 0.701838 29 6 0 5.202466 0.301243 -1.373879 30 6 0 6.374307 0.240226 -0.615024 31 6 0 7.622249 0.655937 -1.185751 32 1 0 -1.536905 -2.014330 1.022468 33 1 0 -0.359612 1.030099 1.143018 34 1 0 -1.830310 0.414710 1.928994 35 1 0 -0.148692 -2.126437 -1.698741 36 1 0 -1.794590 -2.698529 -1.367315 37 1 0 -0.410361 -3.498499 -0.607848 38 1 0 -1.055009 1.212119 -1.357843 39 1 0 -2.820795 0.053027 -2.534422 40 1 0 -5.976135 -1.427360 0.974972 41 1 0 -5.224445 -0.319199 -3.103431 42 1 0 -3.498509 2.302283 2.294160 43 1 0 3.089282 -1.380391 3.194727 44 1 0 -2.688803 4.508214 -1.144570 45 1 0 5.108299 -0.998696 2.266746 46 1 0 3.087360 -0.056689 -1.396373 47 1 0 7.239459 -0.279399 1.288834 48 1 0 5.237946 0.664074 -2.394591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417506 0.000000 3 F 8.735709 4.677205 0.000000 4 O 4.623903 4.258238 6.295287 0.000000 5 N 5.099315 3.599485 6.180180 2.940300 0.000000 6 N 2.557119 5.302374 8.708732 3.123344 4.794804 7 N 5.967999 4.723354 6.518854 2.786882 1.353436 8 N 7.173869 4.960290 6.370147 4.795892 2.186479 9 N 9.346068 12.807412 15.782518 9.530139 11.046635 10 C 3.869300 2.879880 5.666231 1.408511 2.480369 11 C 2.834293 3.077867 6.358525 2.391915 3.841878 12 C 3.690892 2.944491 6.375038 2.407375 1.452379 13 C 5.021833 2.367145 4.131357 2.419988 2.912262 14 C 3.907874 4.089892 6.386857 2.813943 5.029524 15 C 1.747039 4.122795 7.828883 3.029311 4.309743 16 C 5.222614 1.354674 3.584979 3.732063 3.462103 17 C 6.261441 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228479 9.968431 4.402178 5.653425 19 C 6.520816 2.334647 2.342973 4.864077 4.498853 20 C 7.398287 4.104930 2.352436 4.137920 4.651517 21 C 5.973698 3.806101 6.089226 4.213095 1.340199 22 C 1.716439 5.984328 10.140372 5.146957 5.882996 23 C 7.482409 3.586292 1.341978 4.990851 4.980452 24 C 3.982000 7.607272 11.130013 5.192368 6.598472 25 C 7.103096 5.358703 6.590310 4.030712 2.090724 26 C 4.704289 8.694166 12.429102 6.560135 7.734572 27 C 4.972034 8.028668 11.072757 4.900716 6.654060 28 C 6.077263 9.966089 13.533547 7.478237 8.743870 29 C 6.288565 9.389270 12.294170 6.068297 7.800797 30 C 6.761106 10.281483 13.475464 7.269616 8.776243 31 C 8.190989 11.675592 14.740242 8.497018 10.013277 32 H 2.769562 2.323302 6.055484 3.302972 4.109179 33 H 3.307884 3.873642 7.430313 2.591605 2.073604 34 H 3.421685 2.289600 6.338429 3.353478 2.059811 35 H 4.373716 4.944148 6.947424 2.524716 5.193524 36 H 4.778752 3.913551 5.458851 3.100357 5.179617 37 H 3.806128 4.597454 7.070034 3.842748 5.940841 38 H 5.232130 4.595929 6.388157 0.976243 2.456185 39 H 6.478033 4.487078 4.492565 2.333285 3.859427 40 H 6.916162 2.572587 2.607653 5.834664 5.198115 41 H 8.356039 5.187761 2.591623 4.761094 5.448746 42 H 5.871221 3.439364 6.122829 4.886796 2.129362 43 H 2.452216 6.796248 11.098899 6.191208 6.709797 44 H 8.040906 6.359066 7.080977 4.627118 3.131971 45 H 4.434233 8.668548 12.661865 7.058927 7.991872 46 H 4.900542 7.409737 10.152748 3.966531 5.986793 47 H 6.776526 10.823532 14.525018 8.518329 9.655476 48 H 7.110700 9.865526 12.416046 6.217342 8.093947 6 7 8 9 10 6 N 0.000000 7 N 5.091104 0.000000 8 N 6.943950 2.249249 0.000000 9 N 7.608866 10.667344 12.631134 0.000000 10 C 3.221924 2.980878 4.500693 10.364742 0.000000 11 C 2.492924 4.460390 5.940386 10.043058 1.559592 12 C 3.561025 2.435276 3.608053 10.391198 1.545828 13 C 4.666327 3.413806 4.405494 11.811233 1.534891 14 C 3.026511 5.387675 7.027869 10.099288 2.552696 15 C 1.294373 4.905197 6.494150 8.864566 2.558478 16 C 5.506440 4.292010 4.672006 12.901735 2.568706 17 C 5.500302 3.695739 4.729594 12.215307 2.549987 18 C 1.380366 6.003916 7.746061 6.860264 4.438973 19 C 6.836776 5.210050 5.218841 14.201817 3.858688 20 C 6.832767 4.716177 5.267109 13.571411 3.841395 21 C 6.034429 2.196546 1.321286 12.220519 3.606511 22 C 2.310260 6.499734 7.947686 7.763658 4.817705 23 C 7.384751 5.360214 5.474076 14.481918 4.324253 24 C 2.458788 6.709666 8.583385 5.385936 5.545648 25 C 6.394131 1.319677 1.353617 11.693533 4.130879 26 C 3.742612 7.898501 9.660880 4.826412 6.834239 27 C 2.833885 6.489129 8.544329 4.828019 5.596203 28 C 4.876887 8.748283 10.576708 3.505721 7.929551 29 C 4.217169 7.495012 9.563827 3.506777 6.886716 30 C 5.069898 8.570804 10.535124 2.591270 7.955520 31 C 6.469612 9.701349 11.670357 1.157428 9.276427 32 H 3.324954 4.972411 6.095358 10.932456 2.140340 33 H 2.943019 2.741406 4.157409 9.412166 2.159263 34 H 4.036631 3.306757 3.916436 11.069168 2.190085 35 H 2.797776 5.294359 7.174468 9.316015 2.829230 36 H 4.062764 5.511815 6.988080 11.061827 2.770420 37 H 3.260704 6.392109 7.985254 10.147150 3.500217 38 H 3.783960 1.940632 4.073971 9.691606 1.941837 39 H 5.282360 3.550600 4.970829 11.523334 2.715781 40 H 7.563381 6.043117 5.768016 15.035107 4.718910 41 H 7.580667 5.294291 5.856841 13.992271 4.713363 42 H 6.379763 3.225871 2.149358 12.819403 4.014971 43 H 3.352576 7.361447 8.691628 7.730176 5.837375 44 H 7.104012 2.100444 2.149675 11.862868 4.965930 45 H 4.101928 8.321544 9.928352 5.627722 7.128813 46 H 2.453408 5.730399 7.871982 5.646261 4.809165 47 H 5.841964 9.704131 11.456623 3.487292 8.910266 48 H 4.845875 7.616597 9.747327 3.488951 7.208575 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077192 0.000000 15 C 1.508080 2.906745 3.876380 2.488181 0.000000 16 C 3.152118 3.094143 1.391766 3.825863 4.481566 17 C 3.570613 3.639054 1.393805 3.635754 4.923975 18 C 3.676831 4.440487 5.910916 4.280961 2.220089 19 C 4.429688 4.394152 2.446938 4.845303 5.816624 20 C 4.740552 4.799803 2.435483 4.689431 6.171570 21 C 4.906249 2.534604 3.628629 6.128196 5.434303 22 C 3.915984 4.587319 6.198002 4.752698 2.437069 23 C 5.062493 5.077512 2.789383 5.183528 6.521022 24 C 4.943356 5.555371 7.045895 5.336030 3.586066 25 C 5.647306 3.482067 4.227174 6.576376 6.158369 26 C 6.168683 6.700518 8.340293 6.599743 4.727589 27 C 5.221020 5.785609 7.051756 5.389573 4.120840 28 C 7.358858 7.821091 9.440782 7.676072 5.973972 29 C 6.581538 7.050304 8.319505 6.659479 5.504701 30 C 7.539535 7.976972 9.435065 7.705162 6.302076 31 C 8.918547 9.301060 10.737493 9.016313 7.717571 32 H 1.092618 2.820453 2.629919 2.150230 2.108305 33 H 2.801476 1.090914 3.464446 4.148510 2.583271 34 H 2.761979 1.088466 2.830900 4.234242 3.117345 35 H 2.165059 4.180551 3.548273 1.089608 2.745076 36 H 2.173335 4.243959 2.709034 1.091597 3.443627 37 H 2.164290 4.701712 4.017143 1.092084 2.717120 38 H 3.225623 2.420311 2.734870 3.778459 3.760825 39 H 3.764697 3.876368 2.128195 3.649036 4.958602 40 H 5.137196 5.075627 3.422139 5.619733 6.451423 41 H 5.626339 5.709204 3.420811 5.397529 7.033208 42 H 5.096070 2.872843 3.941495 6.406535 5.613177 43 H 4.950038 5.467487 7.200235 5.791713 3.496165 44 H 6.496047 4.465614 5.023393 7.292470 6.999136 45 H 6.352837 6.887186 8.609817 6.897979 4.855223 46 H 4.568583 5.174282 6.202509 4.638915 3.713053 47 H 8.297399 8.728819 10.425969 8.646565 6.869732 48 H 7.043975 7.472152 8.564481 6.993500 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633065 6.826972 0.000000 19 C 1.381734 2.781346 7.990106 0.000000 20 C 2.750477 1.389601 8.157704 2.421299 0.000000 21 C 3.758061 4.310693 6.812315 4.515520 4.990866 22 C 6.652837 7.302864 1.365149 8.000034 8.562577 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907553 7.806800 1.474515 9.258153 9.173342 25 C 4.882511 4.336140 7.258644 5.549838 5.060480 26 C 9.118982 9.163336 2.508882 10.482219 10.525469 27 C 8.100485 7.582956 2.482649 9.404674 8.955319 28 C 10.311689 10.155808 3.777637 11.668609 11.532142 29 C 9.419432 8.749924 3.760812 10.707158 10.112898 30 C 10.450102 9.974529 4.269020 11.774559 11.348904 31 C 11.799228 11.195615 5.702844 13.109800 12.561098 32 H 2.730342 3.847401 4.308751 3.954221 4.807956 33 H 4.129571 4.489626 3.619965 5.458294 5.741313 34 H 2.886438 4.124121 4.769282 4.158717 5.113075 35 H 4.558228 3.852398 4.094875 5.580378 5.004133 36 H 3.371884 3.011339 5.346887 4.154550 3.853843 37 H 4.539825 4.635410 4.297716 5.500924 5.579131 38 H 4.019241 2.902836 4.940673 5.075034 4.221755 39 H 3.346577 1.082517 6.628930 3.863807 2.145902 40 H 2.150235 3.863638 8.634780 1.082349 3.406734 41 H 3.833451 2.163846 8.932689 3.394930 1.083091 42 H 3.696342 4.807693 7.076405 4.381775 5.368597 43 H 7.572345 8.342221 2.208861 8.907815 9.588276 44 H 5.767003 4.884363 7.970788 6.329746 5.514290 45 H 9.243744 9.554887 2.738302 10.607404 10.889566 46 H 7.335662 6.621372 2.669118 8.596801 7.983862 47 H 11.243944 11.186320 4.651800 12.608720 12.560759 48 H 9.755743 8.829136 4.627757 10.990562 10.160931 21 22 23 24 25 21 C 0.000000 22 C 6.877815 0.000000 23 C 5.057536 8.841454 0.000000 24 C 7.794974 2.536577 9.798864 0.000000 25 C 2.090439 7.685000 5.602171 7.940351 0.000000 26 C 8.857052 3.024696 11.097470 1.399334 9.079471 27 C 7.922875 3.767704 9.755924 1.398602 7.708921 28 C 9.882759 4.405925 12.201028 2.419729 9.891879 29 C 9.052146 4.948739 10.989663 2.419707 8.645847 30 C 9.974078 5.208875 12.155766 2.794668 9.697433 31 C 11.198721 6.619078 13.430796 4.228509 10.770631 32 H 4.946464 4.216075 4.823770 5.691126 6.037475 33 H 3.196445 3.838684 6.118601 4.634772 3.873735 34 H 2.646112 4.602993 5.098844 6.028137 4.138329 35 H 6.405427 4.860637 5.737935 4.898922 6.527629 36 H 6.158849 5.777563 4.330548 6.398317 6.582418 37 H 7.007849 4.626076 5.936655 5.362718 7.594298 38 H 3.697729 5.684344 5.121587 5.621476 3.161265 39 H 4.699142 7.294512 3.367809 7.439042 4.285020 40 H 5.021363 8.493850 2.159851 9.967298 6.293848 41 H 5.777335 9.439226 2.140006 9.853102 5.529348 42 H 1.080589 6.935205 5.160560 8.175339 3.149344 43 H 7.616493 1.079278 9.812377 2.940953 8.493892 44 H 3.134861 8.510272 6.188786 8.512319 1.080665 45 H 9.031928 2.728240 11.339634 2.159879 9.482266 46 H 7.297702 4.030392 8.850701 2.142379 6.971185 47 H 10.747709 5.066262 13.191205 3.402144 10.819046 48 H 9.357846 5.889133 11.141958 3.402305 8.718981 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140784 8.073321 7.518210 8.387591 33 H 5.729878 4.912636 6.821113 6.148391 7.004305 34 H 7.064872 6.465877 8.276956 7.770571 8.591753 35 H 6.222852 4.700765 7.164991 5.885070 7.023180 36 H 7.680214 6.374574 8.740125 7.612980 8.713960 37 H 6.504130 5.571666 7.605233 6.821192 7.746601 38 H 6.953990 5.251486 7.800883 6.323444 7.529349 39 H 8.825424 7.036131 9.710161 8.110561 9.395161 40 H 11.131900 10.222917 12.367290 11.552761 12.563533 41 H 11.230157 9.506839 12.165134 10.587576 11.875865 42 H 9.166856 8.467259 10.273111 9.652235 10.497044 43 H 2.914289 4.308195 4.247706 5.307127 5.285073 44 H 9.651593 8.130440 10.352830 8.945575 10.031755 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323057 3.266358 0.000000 34 H 9.955436 2.609235 1.777474 0.000000 35 H 8.269963 3.056907 4.252505 4.737692 0.000000 36 H 9.998113 2.499118 4.718431 4.534223 1.773728 37 H 9.061795 2.475842 4.855544 4.874938 1.772307 38 H 8.696767 4.038325 2.602118 3.469906 3.476144 39 H 10.547018 4.309733 4.531629 4.586279 3.548036 40 H 13.925692 4.478119 6.132917 4.635865 6.449538 41 H 13.025588 5.787440 6.596934 6.114252 5.567992 42 H 11.768241 4.908995 3.577185 2.545421 6.839451 43 H 6.624426 5.149971 4.681329 5.387657 5.914989 44 H 11.007249 6.968966 4.770270 5.190432 7.125859 45 H 4.580119 6.836555 5.939429 7.089153 6.680781 46 H 4.595369 5.573776 4.417152 5.955146 3.853221 47 H 2.673005 8.950168 7.712453 9.118788 8.180582 48 H 2.673250 8.046661 6.631840 8.289500 6.106310 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979979 4.813313 0.000000 39 H 3.160110 4.704808 2.417816 0.000000 40 H 4.958578 6.145957 6.051971 4.946065 0.000000 41 H 4.520975 6.285801 4.772442 2.497970 4.292602 42 H 6.427896 7.183828 4.527281 5.369698 4.667882 43 H 6.811895 5.585111 6.679981 8.355049 9.333344 44 H 7.265423 8.341871 3.684971 4.668812 7.108449 45 H 7.984090 6.705812 7.484097 9.328873 11.167682 46 H 5.550999 4.970098 4.332503 6.017765 9.468313 47 H 9.722209 8.513504 8.833330 10.767382 13.269071 48 H 7.862503 7.240361 6.401287 8.083083 11.894690 41 42 43 44 45 41 H 0.000000 42 H 6.243797 0.000000 43 H 10.483844 7.600796 0.000000 44 H 5.794008 4.164927 9.321557 0.000000 45 H 11.664738 9.218154 2.254611 10.136959 0.000000 46 H 8.489350 7.909390 4.778116 7.366533 4.288357 47 H 13.215237 11.089622 4.697721 11.287740 2.452660 48 H 10.532374 10.049565 6.327486 8.897939 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747192 0.0627366 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4852833834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 -0.000002 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2792 2542. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3159 599. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000582 -0.000002668 -0.000001940 2 9 0.000000390 -0.000002027 -0.000000346 3 9 -0.000000238 0.000001184 0.000000330 4 8 -0.000000302 0.000001291 0.000000517 5 7 0.000000003 -0.000000884 0.000002746 6 7 0.000000187 -0.000000212 -0.000001383 7 7 -0.000000194 0.000000293 0.000003434 8 7 -0.000000065 -0.000000861 0.000004797 9 7 -0.000000338 0.000002090 -0.000000570 10 6 -0.000000013 0.000000067 0.000000238 11 6 0.000000060 -0.000000302 -0.000001421 12 6 0.000000146 -0.000001084 0.000001237 13 6 -0.000000097 0.000000376 0.000000153 14 6 -0.000000077 0.000000939 -0.000002470 15 6 0.000000131 -0.000001005 -0.000001407 16 6 0.000000110 -0.000000672 -0.000000128 17 6 -0.000000296 0.000001715 0.000000595 18 6 0.000000239 -0.000001046 -0.000001441 19 6 0.000000126 -0.000000445 0.000000014 20 6 -0.000000407 0.000002020 0.000000553 21 6 0.000000346 -0.000001704 0.000003537 22 6 0.000000535 -0.000002472 -0.000001798 23 6 -0.000000191 0.000000925 0.000000265 24 6 0.000000104 -0.000000386 -0.000001333 25 6 -0.000000261 0.000000324 0.000004577 26 6 0.000000296 -0.000001144 -0.000001589 27 6 -0.000000154 0.000001008 -0.000000818 28 6 0.000000171 -0.000000509 -0.000001395 29 6 -0.000000293 0.000001641 -0.000000605 30 6 -0.000000114 0.000000899 -0.000000909 31 6 -0.000000311 0.000001530 -0.000000702 32 1 0.000000315 -0.000001176 -0.000001773 33 1 0.000000161 -0.000001255 0.000001276 34 1 0.000000389 -0.000002144 0.000000861 35 1 -0.000000249 0.000001783 -0.000002144 36 1 -0.000000146 0.000001369 -0.000002420 37 1 0.000000018 0.000000610 -0.000003552 38 1 -0.000000293 0.000001366 0.000001596 39 1 -0.000000498 0.000002565 0.000000709 40 1 0.000000246 -0.000001305 -0.000000249 41 1 -0.000000615 0.000003077 0.000000775 42 1 0.000000354 -0.000002590 0.000003226 43 1 0.000000684 -0.000003296 -0.000002005 44 1 -0.000000407 0.000001108 0.000005407 45 1 0.000000485 -0.000002236 -0.000001981 46 1 -0.000000271 0.000001599 -0.000000574 47 1 0.000000258 -0.000001108 -0.000001650 48 1 -0.000000504 0.000002749 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005407 RMS 0.000001479 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 0.000000020 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 46 DE= -5.05D-11 DEPred=-7.81D-11 R= 6.46D-01 Trust test= 6.46D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00118 0.00251 0.00298 0.00375 0.00534 Eigenvalues --- 0.00686 0.01010 0.01289 0.01525 0.01575 Eigenvalues --- 0.01824 0.01835 0.02009 0.02106 0.02120 Eigenvalues --- 0.02173 0.02184 0.02200 0.02213 0.02220 Eigenvalues --- 0.02227 0.02234 0.02237 0.02261 0.02269 Eigenvalues --- 0.02279 0.02304 0.02312 0.02330 0.02504 Eigenvalues --- 0.02524 0.02538 0.02845 0.02962 0.03946 Eigenvalues --- 0.04893 0.04927 0.05411 0.05583 0.05677 Eigenvalues --- 0.05730 0.05872 0.06350 0.06679 0.07335 Eigenvalues --- 0.07549 0.08157 0.08508 0.09361 0.12564 Eigenvalues --- 0.14672 0.15088 0.15371 0.15973 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16033 0.16097 0.16122 0.16723 0.16955 Eigenvalues --- 0.17787 0.19142 0.20546 0.21952 0.22078 Eigenvalues --- 0.22690 0.22878 0.23141 0.23781 0.24041 Eigenvalues --- 0.24138 0.24558 0.24826 0.24866 0.25016 Eigenvalues --- 0.25101 0.25842 0.26080 0.26799 0.27251 Eigenvalues --- 0.27673 0.28586 0.29477 0.30324 0.31232 Eigenvalues --- 0.32211 0.32640 0.33968 0.34572 0.34668 Eigenvalues --- 0.34770 0.34813 0.34894 0.34994 0.35187 Eigenvalues --- 0.35515 0.35520 0.35551 0.35593 0.35626 Eigenvalues --- 0.35703 0.35755 0.35809 0.36045 0.36211 Eigenvalues --- 0.36363 0.40641 0.42183 0.42793 0.42828 Eigenvalues --- 0.43287 0.43430 0.44917 0.45976 0.46377 Eigenvalues --- 0.46814 0.47101 0.47504 0.47901 0.48154 Eigenvalues --- 0.48268 0.49267 0.50101 0.50442 0.52265 Eigenvalues --- 0.52986 0.53390 0.55249 0.56307 0.61657 Eigenvalues --- 0.63631 0.67303 1.29684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.67697203D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.98496 0.01504 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 -0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 -0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 -0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 -0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 -0.00000 0.00000 0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 0.00000 0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 -0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 -0.00000 0.00000 0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 -0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 -0.00000 0.00000 0.00000 1.56096 A2 1.87882 0.00000 -0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 -0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 -0.00000 0.00000 0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 -0.00000 0.00000 0.00000 1.79603 A8 1.79402 -0.00000 -0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 0.00000 -0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 -0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 -0.00000 0.00000 0.00000 1.91768 A19 1.90046 0.00000 0.00000 -0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 -0.00000 0.00000 0.00000 1.94785 A22 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 -0.00000 0.00000 0.00000 1.89761 A25 1.94246 0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 -0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 0.00000 -0.00000 0.00000 0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 -0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89635 0.00000 -0.00000 0.00000 0.00000 1.89635 A35 1.89018 0.00000 -0.00000 0.00000 0.00000 1.89018 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.335018D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747306 -1.743812 2.565077 2 9 0 -3.543920 -1.092376 1.743313 3 9 0 -7.012257 -1.094057 -1.394661 4 8 0 -0.864932 0.257829 -1.278700 5 7 0 -2.114345 2.041055 0.697265 6 7 0 1.541056 -1.028286 0.241967 7 7 0 -1.823942 2.732781 -0.429221 8 7 0 -3.466239 3.759421 0.714454 9 7 0 8.629809 0.991788 -1.645817 10 6 0 -1.554004 -0.222502 -0.148051 11 6 0 -0.891253 -1.574423 0.258640 12 6 0 -1.417109 0.803488 1.000074 13 6 0 -3.033840 -0.459027 -0.479762 14 6 0 -0.807065 -2.534095 -0.932189 15 6 0 0.474439 -1.399992 0.874079 16 6 0 -3.958614 -0.880203 0.471247 17 6 0 -3.520144 -0.263902 -1.771322 18 6 0 2.646802 -0.984809 1.067100 19 6 0 -5.295198 -1.101242 0.199446 20 6 0 -4.854825 -0.472618 -2.096984 21 6 0 -3.096000 2.667827 1.360321 22 6 0 2.403132 -1.339557 2.362635 23 6 0 -5.719283 -0.887649 -1.100517 24 6 0 3.942758 -0.568976 0.499847 25 6 0 -2.662310 3.750473 -0.374535 26 6 0 5.123752 -0.629178 1.248019 27 6 0 4.000755 -0.101167 -0.816922 28 6 0 6.329867 -0.228395 0.701841 29 6 0 5.202464 0.301257 -1.373871 30 6 0 6.374306 0.240233 -0.615017 31 6 0 7.622247 0.655948 -1.185741 32 1 0 -1.536907 -2.014333 1.022463 33 1 0 -0.359606 1.030096 1.143007 34 1 0 -1.830303 0.414711 1.928988 35 1 0 -0.148690 -2.126441 -1.698744 36 1 0 -1.794590 -2.698530 -1.367321 37 1 0 -0.410364 -3.498503 -0.607853 38 1 0 -1.055012 1.212112 -1.357853 39 1 0 -2.820802 0.053020 -2.534424 40 1 0 -5.976133 -1.427354 0.974983 41 1 0 -5.224455 -0.319201 -3.103424 42 1 0 -3.498488 2.302294 2.294163 43 1 0 3.089278 -1.380391 3.194727 44 1 0 -2.688802 4.508208 -1.144582 45 1 0 5.108298 -0.998713 2.266743 46 1 0 3.087358 -0.056672 -1.396367 47 1 0 7.239458 -0.279409 1.288836 48 1 0 5.237944 0.664097 -2.394580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417498 0.000000 3 F 8.735704 4.677205 0.000000 4 O 4.623905 4.258238 6.295287 0.000000 5 N 5.099313 3.599485 6.180180 2.940301 0.000000 6 N 2.557119 5.302370 8.708733 3.123347 4.794800 7 N 5.968000 4.723352 6.518848 2.786881 1.353436 8 N 7.173865 4.960294 6.370153 4.795895 2.186479 9 N 9.346068 12.807405 15.782524 9.530141 11.046622 10 C 3.869299 2.879879 5.666231 1.408512 2.480369 11 C 2.834293 3.077866 6.358525 2.391915 3.841878 12 C 3.690890 2.944491 6.375038 2.407375 1.452379 13 C 5.021830 2.367145 4.131357 2.419988 2.912263 14 C 3.907875 4.089895 6.386862 2.813940 5.029524 15 C 1.747038 4.122791 7.828882 3.029313 4.309742 16 C 5.222608 1.354674 3.584979 3.732063 3.462104 17 C 6.261439 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228473 9.968431 4.402181 5.653420 19 C 6.520810 2.334647 2.342973 4.864077 4.498853 20 C 7.398285 4.104930 2.352436 4.137920 4.651517 21 C 5.973693 3.806106 6.089234 4.213098 1.340199 22 C 1.716439 5.984319 10.140369 5.146960 5.882992 23 C 7.482404 3.586292 1.341979 4.990851 4.980452 24 C 3.982000 7.607266 11.130014 5.192371 6.598464 25 C 7.103095 5.358704 6.590309 4.030713 2.090724 26 C 4.704288 8.694160 12.429103 6.560140 7.734568 27 C 4.972034 8.028662 11.072761 4.900717 6.654046 28 C 6.077263 9.966082 13.533549 7.478241 8.743864 29 C 6.288565 9.389264 12.294175 6.068298 7.800782 30 C 6.761106 10.281477 13.475468 7.269618 8.776232 31 C 8.190989 11.675585 14.740247 8.497020 10.013265 32 H 2.769561 2.323302 6.055481 3.302971 4.109181 33 H 3.307885 3.873642 7.430312 2.591605 2.073604 34 H 3.421681 2.289600 6.338428 3.353478 2.059810 35 H 4.373715 4.944152 6.947433 2.524714 5.193524 36 H 4.778752 3.913558 5.458858 3.100351 5.179617 37 H 3.806129 4.597456 7.070037 3.842746 5.940841 38 H 5.232133 4.595929 6.388156 0.976243 2.456185 39 H 6.478033 4.487078 4.492565 2.333285 3.859427 40 H 6.916154 2.572587 2.607652 5.834664 5.198115 41 H 8.356037 5.187761 2.591623 4.761094 5.448746 42 H 5.871213 3.439373 6.122842 4.886799 2.129362 43 H 2.452216 6.796239 11.098895 6.191211 6.709792 44 H 8.040906 6.359065 7.080973 4.627118 3.131972 45 H 4.434233 8.668542 12.661864 7.058933 7.991872 46 H 4.900542 7.409731 10.152753 3.966529 5.986775 47 H 6.776526 10.823525 14.525019 8.518333 9.655472 48 H 7.110699 9.865520 12.416052 6.217341 8.093928 6 7 8 9 10 6 N 0.000000 7 N 5.091103 0.000000 8 N 6.943946 2.249249 0.000000 9 N 7.608866 10.667337 12.631115 0.000000 10 C 3.221924 2.980876 4.500696 10.364741 0.000000 11 C 2.492924 4.460389 5.940388 10.043059 1.559592 12 C 3.561020 2.435276 3.608053 10.391187 1.545828 13 C 4.666328 3.413802 4.405499 11.811234 1.534891 14 C 3.026512 5.387672 7.027872 10.099292 2.552696 15 C 1.294373 4.905197 6.494148 8.864567 2.558478 16 C 5.506439 4.292007 4.672011 12.901733 2.568706 17 C 5.500305 3.695734 4.729600 12.215313 2.549987 18 C 1.380366 6.003916 7.746054 6.860264 4.438972 19 C 6.836775 5.210046 5.218847 14.201816 3.858688 20 C 6.832770 4.716171 5.267115 13.571418 3.841395 21 C 6.034423 2.196545 1.321286 12.220499 3.606514 22 C 2.310260 6.499734 7.947678 7.763657 4.817704 23 C 7.384752 5.360208 5.474082 14.481923 4.324253 24 C 2.458788 6.709664 8.583374 5.385936 5.545647 25 C 6.394129 1.319677 1.353617 11.693522 4.130879 26 C 3.742612 7.898504 9.660872 4.826412 6.834239 27 C 2.833886 6.489119 8.544311 4.828019 5.596200 28 C 4.876887 8.748284 10.576698 3.505721 7.929550 29 C 4.217170 7.495002 9.563807 3.506777 6.886713 30 C 5.069898 8.570798 10.535108 2.591270 7.955518 31 C 6.469612 9.701343 11.670339 1.157428 9.276425 32 H 3.324954 4.972411 6.095361 10.932456 2.140340 33 H 2.943013 2.741408 4.157408 9.412152 2.159263 34 H 4.036625 3.306757 3.916435 11.069155 2.190085 35 H 2.797775 5.294356 7.174470 9.316019 2.829230 36 H 4.062765 5.511809 6.988085 11.061831 2.770419 37 H 3.260706 6.392106 7.985257 10.147158 3.500217 38 H 3.783962 1.940631 4.073973 9.691606 1.941837 39 H 5.282364 3.550596 4.970835 11.523342 2.715781 40 H 7.563379 6.043112 5.768022 15.035106 4.718909 41 H 7.580671 5.294285 5.856848 13.992281 4.713363 42 H 6.379755 3.225871 2.149358 12.819379 4.014975 43 H 3.352576 7.361448 8.691618 7.730174 5.837374 44 H 7.104012 2.100444 2.149676 11.862859 4.965930 45 H 4.101927 8.321551 9.928349 5.627722 7.128814 46 H 2.453409 5.730383 7.871961 5.646261 4.809161 47 H 5.841964 9.704135 11.456614 3.487292 8.910266 48 H 4.845876 7.616582 9.747303 3.488951 7.208571 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077194 0.000000 15 C 1.508080 2.906743 3.876380 2.488181 0.000000 16 C 3.152118 3.094143 1.391766 3.825867 4.481564 17 C 3.570613 3.639054 1.393805 3.635756 4.923976 18 C 3.676831 4.440481 5.910915 4.280963 2.220089 19 C 4.429687 4.394152 2.446938 4.845308 5.816622 20 C 4.740552 4.799802 2.435483 4.689435 6.171571 21 C 4.906251 2.534603 3.628635 6.128200 5.434301 22 C 3.915984 4.587315 6.198000 4.752699 2.437069 23 C 5.062493 5.077512 2.789383 5.183533 6.521021 24 C 4.943356 5.555363 7.045895 5.336032 3.586066 25 C 5.647306 3.482067 4.227174 6.576375 6.158369 26 C 6.168683 6.700514 8.340293 6.599743 4.727589 27 C 5.221021 5.785596 7.051756 5.389578 4.120841 28 C 7.358858 7.821085 9.440783 7.676073 5.973972 29 C 6.581539 7.050291 8.319505 6.659485 5.504702 30 C 7.539536 7.976962 9.435065 7.705165 6.302076 31 C 8.918547 9.301050 10.737493 9.016317 7.717571 32 H 1.092618 2.820456 2.629917 2.150229 2.108304 33 H 2.801477 1.090914 3.464446 4.148508 2.583269 34 H 2.761979 1.088466 2.830900 4.234242 3.117341 35 H 2.165059 4.180550 3.548278 1.089608 2.745075 36 H 2.173335 4.243959 2.709036 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717121 38 H 3.225623 2.420312 2.734869 3.778457 3.760827 39 H 3.764696 3.876368 2.128195 3.649036 4.958603 40 H 5.137196 5.075627 3.422139 5.619738 6.451420 41 H 5.626339 5.709204 3.420811 5.397532 7.033209 42 H 5.096073 2.872843 3.941504 6.406542 5.613173 43 H 4.950038 5.467481 7.200232 5.791714 3.496165 44 H 6.496047 4.465614 5.023392 7.292468 6.999137 45 H 6.352836 6.887185 8.609817 6.897976 4.855222 46 H 4.568584 5.174266 6.202508 4.638923 3.713054 47 H 8.297399 8.728815 10.425970 8.646565 6.869731 48 H 7.043977 7.472137 8.564481 6.993507 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633062 6.826974 0.000000 19 C 1.381734 2.781346 7.990103 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758068 4.310699 6.812306 4.515527 4.990874 22 C 6.652831 7.302864 1.365149 8.000028 8.562576 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907551 7.806803 1.474515 9.258151 9.173346 25 C 4.882511 4.336139 7.258641 5.549837 5.060479 26 C 9.118979 9.163340 2.508882 10.482217 10.525472 27 C 8.100483 7.582960 2.482649 9.404674 8.955324 28 C 10.311686 10.155812 3.777637 11.668607 11.532146 29 C 9.419430 8.749929 3.760812 10.707158 10.112904 30 C 10.450099 9.974534 4.269019 11.774558 11.348910 31 C 11.799225 11.195620 5.702844 13.109800 12.561105 32 H 2.730340 3.847398 4.308751 3.954218 4.807953 33 H 4.129571 4.489626 3.619958 5.458294 5.741313 34 H 2.886437 4.124121 4.769274 4.158717 5.113075 35 H 4.558233 3.852404 4.094875 5.580385 5.004141 36 H 3.371890 3.011340 5.346888 4.154557 3.853846 37 H 4.539827 4.635411 4.297719 5.500927 5.579133 38 H 4.019240 2.902835 4.940676 5.075034 4.221754 39 H 3.346577 1.082517 6.628933 3.863807 2.145902 40 H 2.150235 3.863638 8.634776 1.082349 3.406734 41 H 3.833451 2.163846 8.932692 3.394930 1.083091 42 H 3.696354 4.807703 7.076392 4.381788 5.368609 43 H 7.572339 8.342221 2.208861 8.907809 9.588275 44 H 5.767001 4.884360 7.970787 6.329743 5.514287 45 H 9.243740 9.554889 2.738302 10.607400 10.889568 46 H 7.335660 6.621376 2.669119 8.596801 7.983867 47 H 11.243942 11.186324 4.651800 12.608718 12.560763 48 H 9.755742 8.829141 4.627757 10.990562 10.160938 21 22 23 24 25 21 C 0.000000 22 C 6.877806 0.000000 23 C 5.057543 8.841451 0.000000 24 C 7.794961 2.536577 9.798865 0.000000 25 C 2.090439 7.684998 5.602170 7.940346 0.000000 26 C 8.857042 3.024696 11.097470 1.399334 9.079471 27 C 7.922856 3.767704 9.755927 1.398602 7.708908 28 C 9.882747 4.405924 12.201030 2.419729 9.891876 29 C 9.052125 4.948738 10.989667 2.419707 8.645833 30 C 9.974060 5.208874 12.155769 2.794667 9.697424 31 C 11.198702 6.619077 13.430800 4.228509 10.770620 32 H 4.946468 4.216075 4.823767 5.691126 6.037477 33 H 3.196442 3.838680 6.118601 4.634762 3.873736 34 H 2.646112 4.602985 5.098844 6.028127 4.138329 35 H 6.405430 4.860637 5.737943 4.898923 6.527628 36 H 6.158855 5.777564 4.330553 6.398318 6.582416 37 H 7.007852 4.626079 5.936658 5.362723 7.594297 38 H 3.697731 5.684347 5.121586 5.621478 3.161266 39 H 4.699148 7.294515 3.367809 7.439047 4.285020 40 H 5.021371 8.493843 2.159851 9.967295 6.293848 41 H 5.777342 9.439227 2.140006 9.853108 5.529347 42 H 1.080589 6.935192 5.160573 8.175323 3.149344 43 H 7.616481 1.079278 9.812373 2.940953 8.493889 44 H 3.134861 8.510272 6.188783 8.512316 1.080665 45 H 9.031922 2.728240 11.339633 2.159879 9.482270 46 H 7.297681 4.030391 8.850705 2.142379 6.971167 47 H 10.747698 5.066262 13.191207 3.402144 10.819046 48 H 9.357822 5.889133 11.141963 3.402305 8.718962 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806902 6.140785 8.073321 7.518211 8.387592 33 H 5.729873 4.912619 6.821106 6.148374 7.004292 34 H 7.064864 6.465863 8.276947 7.770557 8.591741 35 H 6.222850 4.700770 7.164991 5.885076 7.023182 36 H 7.680214 6.374579 8.740126 7.612984 8.713963 37 H 6.504132 5.571675 7.605236 6.821202 7.746608 38 H 6.953995 5.251484 7.800887 6.323442 7.529350 39 H 8.825430 7.036137 9.710167 8.110568 9.395168 40 H 11.131896 10.222915 12.367286 11.552760 12.563530 41 H 11.230162 9.506846 12.165140 10.587585 11.875874 42 H 9.166841 8.467238 10.273093 9.652212 10.497023 43 H 2.914289 4.308194 4.247705 5.307126 5.285072 44 H 9.651595 8.130429 10.352830 8.945563 10.031749 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323043 3.266361 0.000000 34 H 9.955423 2.609238 1.777474 0.000000 35 H 8.269966 3.056907 4.252501 4.737691 0.000000 36 H 9.998116 2.499118 4.718430 4.534225 1.773728 37 H 9.061802 2.475841 4.855543 4.874939 1.772307 38 H 8.696768 4.038326 2.602119 3.469906 3.476142 39 H 10.547026 4.309731 4.531629 4.586279 3.548041 40 H 13.925690 4.478117 6.132917 4.635864 6.449545 41 H 13.025597 5.787437 6.596934 6.114251 5.568000 42 H 11.768218 4.909002 3.577182 2.545421 6.839456 43 H 6.624424 5.149971 4.681325 5.387649 5.914989 44 H 11.007241 6.968967 4.770271 5.190432 7.125857 45 H 4.580119 6.836553 5.939429 7.089148 6.680777 46 H 4.595369 5.573778 4.417131 5.955130 3.853230 47 H 2.673005 8.950168 7.712448 9.118780 8.180581 48 H 2.673249 8.046662 6.631821 8.289484 6.106318 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979973 4.813311 0.000000 39 H 3.160106 4.704807 2.417815 0.000000 40 H 4.958587 6.145960 6.051970 4.946065 0.000000 41 H 4.520977 6.285802 4.772441 2.497970 4.292602 42 H 6.427907 7.183833 4.527284 5.369706 4.667895 43 H 6.811897 5.585114 6.679984 8.355051 9.333335 44 H 7.265419 8.341870 3.684971 4.668810 7.108446 45 H 7.984087 6.705809 7.484104 9.328878 11.167676 46 H 5.551006 4.970112 4.332496 6.017770 9.468313 47 H 9.722209 8.513505 8.833336 10.767389 13.269067 48 H 7.862509 7.240374 6.401282 8.083091 11.894690 41 42 43 44 45 41 H 0.000000 42 H 6.243809 0.000000 43 H 10.483844 7.600779 0.000000 44 H 5.794004 4.164927 9.321557 0.000000 45 H 11.664741 9.218143 2.254612 10.136966 0.000000 46 H 8.489358 7.909368 4.778115 7.366516 4.288357 47 H 13.215243 11.089606 4.697721 11.287744 2.452660 48 H 10.532384 10.049539 6.327484 8.897920 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747193 0.0627366 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4855010629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 47. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 47. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3500 3073. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000582 -0.000002776 -0.000001906 2 9 0.000000378 -0.000002026 -0.000000373 3 9 -0.000000218 0.000001179 0.000000315 4 8 -0.000000256 0.000001305 0.000000555 5 7 0.000000100 -0.000000835 0.000002627 6 7 0.000000059 -0.000000222 -0.000001284 7 7 -0.000000184 0.000000385 0.000003434 8 7 -0.000000020 -0.000000900 0.000004737 9 7 -0.000000443 0.000002045 -0.000000537 10 6 -0.000000005 0.000000101 0.000000149 11 6 0.000000168 -0.000000381 -0.000001389 12 6 0.000000148 -0.000001094 0.000001204 13 6 -0.000000076 0.000000363 0.000000211 14 6 -0.000000080 0.000000934 -0.000002453 15 6 0.000000255 -0.000000853 -0.000001501 16 6 0.000000131 -0.000000683 -0.000000017 17 6 -0.000000365 0.000001740 0.000000477 18 6 0.000000264 -0.000001052 -0.000001506 19 6 0.000000087 -0.000000454 -0.000000023 20 6 -0.000000389 0.000002017 0.000000556 21 6 0.000000122 -0.000001629 0.000003523 22 6 0.000000511 -0.000002419 -0.000001828 23 6 -0.000000195 0.000000920 0.000000263 24 6 0.000000123 -0.000000392 -0.000001282 25 6 -0.000000211 0.000000258 0.000004654 26 6 0.000000233 -0.000001127 -0.000001596 27 6 -0.000000171 0.000000975 -0.000000779 28 6 0.000000116 -0.000000533 -0.000001298 29 6 -0.000000364 0.000001627 -0.000000676 30 6 -0.000000194 0.000000865 -0.000000900 31 6 -0.000000032 0.000001631 -0.000000814 32 1 0.000000283 -0.000001186 -0.000001736 33 1 0.000000195 -0.000001269 0.000001260 34 1 0.000000362 -0.000002164 0.000000910 35 1 -0.000000253 0.000001783 -0.000002142 36 1 -0.000000169 0.000001362 -0.000002431 37 1 0.000000019 0.000000612 -0.000003553 38 1 -0.000000328 0.000001391 0.000001604 39 1 -0.000000505 0.000002575 0.000000714 40 1 0.000000250 -0.000001306 -0.000000240 41 1 -0.000000599 0.000003076 0.000000802 42 1 0.000000343 -0.000002621 0.000003268 43 1 0.000000693 -0.000003316 -0.000001987 44 1 -0.000000400 0.000001087 0.000005454 45 1 0.000000493 -0.000002198 -0.000001983 46 1 -0.000000263 0.000001560 -0.000000591 47 1 0.000000287 -0.000001072 -0.000001631 48 1 -0.000000481 0.000002715 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005454 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000045 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 47 DE= -2.14D-11 DEPred=-1.34D-12 R= 1.60D+01 Trust test= 1.60D+01 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00099 0.00235 0.00291 0.00366 0.00549 Eigenvalues --- 0.00696 0.01011 0.01305 0.01527 0.01578 Eigenvalues --- 0.01805 0.01836 0.02015 0.02108 0.02120 Eigenvalues --- 0.02173 0.02184 0.02198 0.02212 0.02222 Eigenvalues --- 0.02227 0.02235 0.02237 0.02265 0.02273 Eigenvalues --- 0.02278 0.02304 0.02312 0.02330 0.02500 Eigenvalues --- 0.02529 0.02542 0.02851 0.02959 0.03948 Eigenvalues --- 0.04907 0.04943 0.05427 0.05586 0.05681 Eigenvalues --- 0.05747 0.05873 0.06346 0.06688 0.07337 Eigenvalues --- 0.07560 0.08172 0.08531 0.09361 0.12636 Eigenvalues --- 0.14716 0.15159 0.15388 0.15976 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16034 0.16097 0.16123 0.16735 0.16978 Eigenvalues --- 0.17810 0.19222 0.20465 0.21942 0.22082 Eigenvalues --- 0.22692 0.22872 0.23176 0.23840 0.24072 Eigenvalues --- 0.24138 0.24556 0.24829 0.24869 0.25017 Eigenvalues --- 0.25118 0.25849 0.26100 0.26802 0.27265 Eigenvalues --- 0.27717 0.28586 0.29478 0.30340 0.31306 Eigenvalues --- 0.32217 0.32643 0.33963 0.34573 0.34674 Eigenvalues --- 0.34783 0.34833 0.34923 0.34996 0.35192 Eigenvalues --- 0.35514 0.35519 0.35572 0.35592 0.35626 Eigenvalues --- 0.35706 0.35764 0.35809 0.36050 0.36216 Eigenvalues --- 0.36366 0.40742 0.42190 0.42810 0.42882 Eigenvalues --- 0.43288 0.43482 0.44984 0.45994 0.46433 Eigenvalues --- 0.46824 0.47104 0.47521 0.47923 0.48169 Eigenvalues --- 0.48290 0.49290 0.50247 0.50467 0.52257 Eigenvalues --- 0.53010 0.53446 0.55313 0.56322 0.61682 Eigenvalues --- 0.63662 0.67498 1.29834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-6.00340340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07808 0.92192 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 0.00000 -0.00000 0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 0.00000 -0.00000 2.49383 R13 2.49687 0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R24 2.63006 0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 0.00000 -0.00000 2.62597 R31 2.04566 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 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.308047D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747307 -1.743810 2.565076 2 9 0 -3.543921 -1.092378 1.743312 3 9 0 -7.012255 -1.094058 -1.394665 4 8 0 -0.864932 0.257833 -1.278697 5 7 0 -2.114348 2.041055 0.697270 6 7 0 1.541057 -1.028285 0.241966 7 7 0 -1.823944 2.732784 -0.429214 8 7 0 -3.466246 3.759418 0.714459 9 7 0 8.629812 0.991779 -1.645821 10 6 0 -1.554004 -0.222500 -0.148049 11 6 0 -0.891253 -1.574421 0.258640 12 6 0 -1.417111 0.803488 1.000077 13 6 0 -3.033839 -0.459026 -0.479762 14 6 0 -0.807063 -2.534092 -0.932191 15 6 0 0.474440 -1.399990 0.874078 16 6 0 -3.958614 -0.880204 0.471245 17 6 0 -3.520143 -0.263900 -1.771323 18 6 0 2.646803 -0.984807 1.067100 19 6 0 -5.295197 -1.101244 0.199443 20 6 0 -4.854823 -0.472616 -2.096986 21 6 0 -3.096006 2.667824 1.360325 22 6 0 2.403132 -1.339555 2.362635 23 6 0 -5.719282 -0.887649 -1.100520 24 6 0 3.942759 -0.568976 0.499846 25 6 0 -2.662314 3.750474 -0.374528 26 6 0 5.123752 -0.629167 1.248022 27 6 0 4.000758 -0.101180 -0.816927 28 6 0 6.329867 -0.228386 0.701843 29 6 0 5.202468 0.301242 -1.373877 30 6 0 6.374308 0.240228 -0.615019 31 6 0 7.622250 0.655941 -1.185744 32 1 0 -1.536906 -2.014333 1.022462 33 1 0 -0.359609 1.030097 1.143011 34 1 0 -1.830305 0.414709 1.928990 35 1 0 -0.148690 -2.126437 -1.698746 36 1 0 -1.794589 -2.698528 -1.367322 37 1 0 -0.410361 -3.498500 -0.607855 38 1 0 -1.055012 1.212116 -1.357849 39 1 0 -2.820801 0.053025 -2.534423 40 1 0 -5.976133 -1.427357 0.974979 41 1 0 -5.224452 -0.319198 -3.103426 42 1 0 -3.498495 2.302288 2.294165 43 1 0 3.089278 -1.380390 3.194727 44 1 0 -2.688806 4.508211 -1.144573 45 1 0 5.108295 -0.998691 2.266750 46 1 0 3.087363 -0.056693 -1.396375 47 1 0 7.239456 -0.279392 1.288842 48 1 0 5.237949 0.664072 -2.394589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417498 0.000000 3 F 8.735704 4.677205 0.000000 4 O 4.623904 4.258238 6.295287 0.000000 5 N 5.099311 3.599484 6.180179 2.940301 0.000000 6 N 2.557119 5.302371 8.708733 3.123347 4.794803 7 N 5.967998 4.723352 6.518849 2.786881 1.353436 8 N 7.173864 4.960292 6.370150 4.795894 2.186479 9 N 9.346068 12.807408 15.782524 9.530142 11.046630 10 C 3.869298 2.879879 5.666231 1.408512 2.480369 11 C 2.834293 3.077867 6.358525 2.391915 3.841878 12 C 3.690888 2.944491 6.375038 2.407375 1.452379 13 C 5.021830 2.367145 4.131357 2.419988 2.912262 14 C 3.907875 4.089895 6.386861 2.813941 5.029524 15 C 1.747039 4.122792 7.828882 3.029313 4.309742 16 C 5.222608 1.354674 3.584979 3.732063 3.462103 17 C 6.261439 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228474 9.968431 4.402181 5.653422 19 C 6.520810 2.334647 2.342973 4.864077 4.498853 20 C 7.398285 4.104930 2.352436 4.137920 4.651517 21 C 5.973692 3.806104 6.089231 4.213097 1.340199 22 C 1.716439 5.984321 10.140369 5.146959 5.882992 23 C 7.482404 3.586292 1.341979 4.990851 4.980451 24 C 3.982000 7.607268 11.130014 5.192371 6.598468 25 C 7.103094 5.358703 6.590308 4.030713 2.090724 26 C 4.704289 8.694160 12.429102 6.560138 7.734566 27 C 4.972034 8.028666 11.072762 4.900720 6.654058 28 C 6.077263 9.966083 13.533549 7.478240 8.743864 29 C 6.288565 9.389268 12.294176 6.068301 7.800794 30 C 6.761106 10.281479 13.475468 7.269619 8.776238 31 C 8.190989 11.675588 14.740247 8.497022 10.013273 32 H 2.769561 2.323302 6.055482 3.302971 4.109180 33 H 3.307883 3.873642 7.430312 2.591605 2.073604 34 H 3.421679 2.289600 6.338428 3.353478 2.059810 35 H 4.373716 4.944151 6.947431 2.524715 5.193524 36 H 4.778753 3.913556 5.458857 3.100352 5.179617 37 H 3.806130 4.597456 7.070036 3.842747 5.940841 38 H 5.232131 4.595929 6.388156 0.976243 2.456186 39 H 6.478032 4.487078 4.492565 2.333285 3.859427 40 H 6.916155 2.572587 2.607652 5.834664 5.198114 41 H 8.356037 5.187761 2.591623 4.761094 5.448746 42 H 5.871212 3.439370 6.122838 4.886799 2.129362 43 H 2.452216 6.796240 11.098895 6.191209 6.709792 44 H 8.040904 6.359065 7.080972 4.627118 3.131972 45 H 4.434233 8.668541 12.661864 7.058930 7.991865 46 H 4.900543 7.409736 10.152754 3.966536 5.986793 47 H 6.776526 10.823526 14.525019 8.518331 9.655469 48 H 7.110700 9.865525 12.416053 6.217347 8.093945 6 7 8 9 10 6 N 0.000000 7 N 5.091105 0.000000 8 N 6.943948 2.249249 0.000000 9 N 7.608866 10.667345 12.631126 0.000000 10 C 3.221925 2.980876 4.500695 10.364743 0.000000 11 C 2.492924 4.460389 5.940387 10.043058 1.559592 12 C 3.561022 2.435276 3.608053 10.391193 1.545828 13 C 4.666328 3.413803 4.405497 11.811235 1.534891 14 C 3.026511 5.387673 7.027871 10.099290 2.552696 15 C 1.294373 4.905197 6.494149 8.864567 2.558478 16 C 5.506440 4.292007 4.672009 12.901735 2.568706 17 C 5.500305 3.695735 4.729598 12.215313 2.549987 18 C 1.380366 6.003917 7.746056 6.860264 4.438972 19 C 6.836776 5.210046 5.218844 14.201818 3.858688 20 C 6.832770 4.716172 5.267113 13.571418 3.841395 21 C 6.034426 2.196545 1.321286 12.220509 3.606513 22 C 2.310260 6.499734 7.947679 7.763657 4.817704 23 C 7.384752 5.360209 5.474079 14.481923 4.324253 24 C 2.458788 6.709667 8.583379 5.385936 5.545648 25 C 6.394132 1.319677 1.353617 11.693532 4.130879 26 C 3.742612 7.898501 9.660871 4.826412 6.834238 27 C 2.833886 6.489131 8.544326 4.828019 5.596204 28 C 4.876887 8.748283 10.576699 3.505721 7.929550 29 C 4.217170 7.495015 9.563823 3.506777 6.886717 30 C 5.069898 8.570804 10.535117 2.591270 7.955520 31 C 6.469612 9.701350 11.670350 1.157428 9.276427 32 H 3.324954 4.972411 6.095360 10.932456 2.140340 33 H 2.943016 2.741407 4.157408 9.412159 2.159263 34 H 4.036627 3.306757 3.916435 11.069161 2.190085 35 H 2.797775 5.294357 7.174470 9.316017 2.829230 36 H 4.062764 5.511810 6.988083 11.061829 2.770419 37 H 3.260705 6.392107 7.985256 10.147153 3.500217 38 H 3.783963 1.940632 4.073973 9.691609 1.941837 39 H 5.282364 3.550597 4.970833 11.523342 2.715781 40 H 7.563380 6.043113 5.768019 15.035107 4.718909 41 H 7.580671 5.294286 5.856846 13.992280 4.713363 42 H 6.379758 3.225871 2.149358 12.819390 4.014974 43 H 3.352576 7.361447 8.691619 7.730175 5.837373 44 H 7.104014 2.100444 2.149676 11.862869 4.965930 45 H 4.101928 8.321542 9.928341 5.627722 7.128812 46 H 2.453408 5.730403 7.871982 5.646261 4.809167 47 H 5.841964 9.704130 11.456612 3.487292 8.910265 48 H 4.845875 7.616601 9.747325 3.488951 7.208576 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077194 0.000000 15 C 1.508080 2.906743 3.876380 2.488181 0.000000 16 C 3.152118 3.094143 1.391766 3.825866 4.481564 17 C 3.570613 3.639054 1.393805 3.635755 4.923976 18 C 3.676831 4.440483 5.910916 4.280962 2.220089 19 C 4.429688 4.394152 2.446938 4.845307 5.816622 20 C 4.740552 4.799802 2.435483 4.689434 6.171571 21 C 4.906250 2.534603 3.628633 6.128199 5.434301 22 C 3.915984 4.587315 6.198001 4.752699 2.437069 23 C 5.062493 5.077512 2.789383 5.183532 6.521021 24 C 4.943356 5.555366 7.045895 5.336031 3.586066 25 C 5.647306 3.482067 4.227173 6.576375 6.158370 26 C 6.168684 6.700512 8.340292 6.599745 4.727589 27 C 5.221020 5.785606 7.051758 5.389573 4.120840 28 C 7.358859 7.821085 9.440783 7.676074 5.973972 29 C 6.581539 7.050300 8.319507 6.659480 5.504702 30 C 7.539536 7.976967 9.435066 7.705163 6.302076 31 C 8.918547 9.301055 10.737495 9.016314 7.717571 32 H 1.092618 2.820455 2.629917 2.150229 2.108304 33 H 2.801477 1.090914 3.464446 4.148508 2.583270 34 H 2.761979 1.088466 2.830900 4.234242 3.117342 35 H 2.165059 4.180550 3.548277 1.089608 2.745076 36 H 2.173335 4.243959 2.709035 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717121 38 H 3.225623 2.420312 2.734869 3.778457 3.760827 39 H 3.764696 3.876368 2.128195 3.649036 4.958603 40 H 5.137196 5.075627 3.422139 5.619737 6.451420 41 H 5.626339 5.709204 3.420811 5.397531 7.033209 42 H 5.096072 2.872843 3.941502 6.406540 5.613174 43 H 4.950038 5.467482 7.200232 5.791714 3.496165 44 H 6.496047 4.465614 5.023392 7.292469 6.999137 45 H 6.352837 6.887179 8.609815 6.897981 4.855223 46 H 4.568583 5.174280 6.202513 4.638914 3.713054 47 H 8.297400 8.728813 10.425969 8.646568 6.869732 48 H 7.043976 7.472150 8.564484 6.993500 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633063 6.826973 0.000000 19 C 1.381734 2.781346 7.990104 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758066 4.310697 6.812309 4.515524 4.990871 22 C 6.652832 7.302864 1.365149 8.000029 8.562576 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907552 7.806803 1.474515 9.258152 9.173345 25 C 4.882510 4.336139 7.258643 5.549836 5.060479 26 C 9.118979 9.163339 2.508882 10.482217 10.525471 27 C 8.100486 7.582961 2.482649 9.404676 8.955324 28 C 10.311687 10.155811 3.777637 11.668608 11.532145 29 C 9.419433 8.749930 3.760813 10.707160 10.112905 30 C 10.450101 9.974534 4.269020 11.774559 11.348910 31 C 11.799227 11.195621 5.702844 13.109801 12.561105 32 H 2.730340 3.847398 4.308751 3.954219 4.807953 33 H 4.129571 4.489626 3.619960 5.458294 5.741313 34 H 2.886438 4.124121 4.769276 4.158717 5.113075 35 H 4.558232 3.852402 4.094875 5.580384 5.004139 36 H 3.371889 3.011339 5.346888 4.154556 3.853845 37 H 4.539827 4.635411 4.297718 5.500926 5.579133 38 H 4.019240 2.902835 4.940676 5.075034 4.221754 39 H 3.346577 1.082517 6.628933 3.863807 2.145902 40 H 2.150235 3.863638 8.634777 1.082349 3.406734 41 H 3.833451 2.163846 8.932692 3.394930 1.083091 42 H 3.696350 4.807700 7.076395 4.381784 5.368606 43 H 7.572339 8.342220 2.208861 8.907810 9.588275 44 H 5.767000 4.884360 7.970789 6.329742 5.514286 45 H 9.243740 9.554888 2.738302 10.607400 10.889567 46 H 7.335664 6.621378 2.669119 8.596804 7.983869 47 H 11.243941 11.186322 4.651800 12.608718 12.560762 48 H 9.755745 8.829143 4.627757 10.990565 10.160939 21 22 23 24 25 21 C 0.000000 22 C 6.877807 0.000000 23 C 5.057541 8.841452 0.000000 24 C 7.794967 2.536577 9.798865 0.000000 25 C 2.090439 7.684998 5.602169 7.940350 0.000000 26 C 8.857041 3.024695 11.097470 1.399334 9.079468 27 C 7.922870 3.767704 9.755928 1.398602 7.708922 28 C 9.882748 4.405924 12.201030 2.419729 9.891876 29 C 9.052140 4.948739 10.989668 2.419707 8.645848 30 C 9.974069 5.208875 12.155769 2.794668 9.697432 31 C 11.198712 6.619078 13.430800 4.228509 10.770629 32 H 4.946467 4.216075 4.823768 5.691126 6.037476 33 H 3.196443 3.838680 6.118601 4.634766 3.873736 34 H 2.646112 4.602986 5.098844 6.028130 4.138329 35 H 6.405429 4.860637 5.737941 4.898923 6.527629 36 H 6.158853 5.777564 4.330552 6.398318 6.582416 37 H 7.007851 4.626079 5.936657 5.362721 7.594297 38 H 3.697731 5.684346 5.121586 5.621479 3.161266 39 H 4.699146 7.294514 3.367809 7.439046 4.285020 40 H 5.021368 8.493844 2.159851 9.967296 6.293847 41 H 5.777340 9.439227 2.140006 9.853107 5.529346 42 H 1.080589 6.935194 5.160570 8.175328 3.149344 43 H 7.616482 1.079278 9.812373 2.940953 8.493889 44 H 3.134861 8.510271 6.188782 8.512320 1.080665 45 H 9.031915 2.728239 11.339632 2.159879 9.482261 46 H 7.297701 4.030392 8.850706 2.142379 6.971189 47 H 10.747696 5.066262 13.191206 3.402144 10.819042 48 H 9.357842 5.889133 11.141964 3.402305 8.718984 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806902 6.140784 8.073321 7.518210 8.387592 33 H 5.729871 4.912631 6.821106 6.148386 7.004298 34 H 7.064863 6.465872 8.276947 7.770566 8.591746 35 H 6.222853 4.700765 7.164993 5.885070 7.023181 36 H 7.680216 6.374574 8.740127 7.612980 8.713961 37 H 6.504134 5.571667 7.605237 6.821194 7.746604 38 H 6.953992 5.251491 7.800885 6.323448 7.529353 39 H 8.825429 7.036138 9.710166 8.110568 9.395168 40 H 11.131896 10.222917 12.367286 11.552762 12.563532 41 H 11.230161 9.506846 12.165139 10.587585 11.875873 42 H 9.166842 8.467252 10.273096 9.652226 10.497032 43 H 2.914289 4.308195 4.247705 5.307127 5.285073 44 H 9.651592 8.130443 10.352829 8.945578 10.031757 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323050 3.266361 0.000000 34 H 9.955428 2.609237 1.777474 0.000000 35 H 8.269964 3.056907 4.252502 4.737691 0.000000 36 H 9.998114 2.499118 4.718430 4.534225 1.773728 37 H 9.061798 2.475841 4.855543 4.874939 1.772307 38 H 8.696771 4.038326 2.602118 3.469906 3.476142 39 H 10.547026 4.309731 4.531629 4.586279 3.548040 40 H 13.925692 4.478117 6.132917 4.635865 6.449544 41 H 13.025596 5.787437 6.596933 6.114252 5.567998 42 H 11.768228 4.909000 3.577183 2.545421 6.839455 43 H 6.624425 5.149971 4.681325 5.387649 5.914989 44 H 11.007250 6.968966 4.770271 5.190431 7.125858 45 H 4.580119 6.836555 5.939422 7.089143 6.680783 46 H 4.595369 5.573776 4.417149 5.955143 3.853220 47 H 2.673005 8.950168 7.712445 9.118779 8.180584 48 H 2.673250 8.046661 6.631836 8.289495 6.106310 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979974 4.813311 0.000000 39 H 3.160107 4.704807 2.417815 0.000000 40 H 4.958585 6.145959 6.051970 4.946065 0.000000 41 H 4.520977 6.285802 4.772441 2.497970 4.292602 42 H 6.427904 7.183832 4.527284 5.369704 4.667890 43 H 6.811897 5.585114 6.679983 8.355051 9.333336 44 H 7.265420 8.341870 3.684971 4.668810 7.108445 45 H 7.984092 6.705816 7.484099 9.328876 11.167676 46 H 5.550998 4.970098 4.332508 6.017773 9.468316 47 H 9.722211 8.513508 8.833333 10.767387 13.269067 48 H 7.862502 7.240362 6.401292 8.083092 11.894693 41 42 43 44 45 41 H 0.000000 42 H 6.243806 0.000000 43 H 10.483843 7.600782 0.000000 44 H 5.794004 4.164927 9.321556 0.000000 45 H 11.664740 9.218137 2.254610 10.136956 0.000000 46 H 8.489358 7.909387 4.778116 7.366538 4.288357 47 H 13.215242 11.089605 4.697720 11.287739 2.452660 48 H 10.532384 10.049559 6.327485 8.897943 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747194 0.0627366 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4854071095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 3071. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1453 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3071. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1423 447. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000571 -0.000002770 -0.000001901 2 9 0.000000386 -0.000002021 -0.000000376 3 9 -0.000000221 0.000001190 0.000000327 4 8 -0.000000265 0.000001299 0.000000540 5 7 0.000000076 -0.000000855 0.000002675 6 7 0.000000096 -0.000000206 -0.000001283 7 7 -0.000000267 0.000000295 0.000003307 8 7 0.000000063 -0.000000862 0.000004799 9 7 -0.000000542 0.000002049 -0.000000472 10 6 0.000000004 0.000000099 0.000000161 11 6 0.000000149 -0.000000374 -0.000001395 12 6 0.000000136 -0.000001117 0.000001206 13 6 -0.000000072 0.000000367 0.000000204 14 6 -0.000000077 0.000000938 -0.000002461 15 6 0.000000274 -0.000000889 -0.000001494 16 6 0.000000106 -0.000000691 -0.000000011 17 6 -0.000000358 0.000001719 0.000000478 18 6 0.000000227 -0.000001068 -0.000001547 19 6 0.000000096 -0.000000436 -0.000000013 20 6 -0.000000395 0.000002014 0.000000560 21 6 0.000000164 -0.000001594 0.000003557 22 6 0.000000531 -0.000002415 -0.000001816 23 6 -0.000000193 0.000000930 0.000000246 24 6 0.000000151 -0.000000399 -0.000001283 25 6 -0.000000246 0.000000280 0.000004649 26 6 0.000000194 -0.000001208 -0.000001622 27 6 -0.000000209 0.000001012 -0.000000722 28 6 0.000000118 -0.000000651 -0.000001155 29 6 -0.000000520 0.000001711 -0.000000731 30 6 -0.000000296 0.000000850 -0.000000853 31 6 0.000000297 0.000001716 -0.000000979 32 1 0.000000279 -0.000001186 -0.000001738 33 1 0.000000199 -0.000001262 0.000001262 34 1 0.000000366 -0.000002160 0.000000908 35 1 -0.000000253 0.000001781 -0.000002138 36 1 -0.000000165 0.000001367 -0.000002428 37 1 0.000000014 0.000000614 -0.000003547 38 1 -0.000000329 0.000001386 0.000001607 39 1 -0.000000498 0.000002559 0.000000711 40 1 0.000000247 -0.000001294 -0.000000239 41 1 -0.000000600 0.000003072 0.000000797 42 1 0.000000375 -0.000002596 0.000003271 43 1 0.000000689 -0.000003307 -0.000001989 44 1 -0.000000406 0.000001078 0.000005438 45 1 0.000000511 -0.000002261 -0.000002028 46 1 -0.000000260 0.000001618 -0.000000570 47 1 0.000000328 -0.000001123 -0.000001655 48 1 -0.000000474 0.000002797 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005438 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000070 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 48 DE= 1.96D-11 DEPred=-9.31D-12 R=-2.10D+00 Trust test=-2.10D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00117 0.00279 0.00313 0.00429 0.00536 Eigenvalues --- 0.00675 0.01012 0.01264 0.01526 0.01575 Eigenvalues --- 0.01804 0.01836 0.02012 0.02108 0.02121 Eigenvalues --- 0.02173 0.02184 0.02198 0.02212 0.02221 Eigenvalues --- 0.02227 0.02234 0.02237 0.02260 0.02270 Eigenvalues --- 0.02280 0.02303 0.02312 0.02329 0.02503 Eigenvalues --- 0.02525 0.02544 0.02841 0.02955 0.03942 Eigenvalues --- 0.04895 0.04933 0.05406 0.05579 0.05669 Eigenvalues --- 0.05717 0.05884 0.06346 0.06673 0.07323 Eigenvalues --- 0.07546 0.08142 0.08487 0.09366 0.12445 Eigenvalues --- 0.14655 0.14972 0.15428 0.15973 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16012 Eigenvalues --- 0.16036 0.16088 0.16124 0.16734 0.16937 Eigenvalues --- 0.17767 0.19143 0.20644 0.21940 0.22115 Eigenvalues --- 0.22677 0.22922 0.23088 0.23757 0.24044 Eigenvalues --- 0.24140 0.24565 0.24836 0.24868 0.25014 Eigenvalues --- 0.25108 0.25838 0.26094 0.26774 0.27258 Eigenvalues --- 0.27605 0.28614 0.29465 0.30255 0.31246 Eigenvalues --- 0.32205 0.32614 0.33816 0.34572 0.34646 Eigenvalues --- 0.34750 0.34809 0.34883 0.34982 0.35174 Eigenvalues --- 0.35512 0.35527 0.35542 0.35589 0.35626 Eigenvalues --- 0.35702 0.35750 0.35809 0.36029 0.36208 Eigenvalues --- 0.36334 0.40622 0.42176 0.42762 0.42808 Eigenvalues --- 0.43280 0.43544 0.44903 0.46044 0.46362 Eigenvalues --- 0.46822 0.47102 0.47462 0.47862 0.48138 Eigenvalues --- 0.48276 0.49244 0.49876 0.50453 0.52217 Eigenvalues --- 0.52941 0.53392 0.55163 0.56310 0.61522 Eigenvalues --- 0.63555 0.67071 1.29682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.24164591D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45069 0.54931 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 0.00000 2.74460 R9 2.53261 0.00000 -0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 -0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 -0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 -0.00000 0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 -0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 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0.00000 1.92813 A55 2.14383 0.00000 0.00000 0.00000 0.00000 2.14383 A56 2.21121 -0.00000 -0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 0.00000 -0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 -0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 0.00000 -0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 -0.00000 -0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 0.00000 0.00000 0.00000 0.00000 2.13127 A63 2.12227 -0.00000 -0.00000 0.00000 -0.00000 2.12227 A64 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 0.00000 -0.00000 0.00000 0.00000 1.99955 A67 2.12559 -0.00000 -0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 0.00000 -0.00000 0.00000 0.00000 2.10863 A70 2.10041 -0.00000 -0.00000 0.00000 -0.00000 2.10041 A71 2.07412 -0.00000 0.00000 -0.00000 0.00000 2.07412 A72 2.10834 0.00000 -0.00000 0.00000 -0.00000 2.10834 A73 2.07450 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0.00000 0.00162 D80 -3.13980 0.00000 -0.00000 -0.00000 -0.00000 -3.13980 D81 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D82 -3.14096 0.00000 -0.00000 0.00000 0.00000 -3.14096 D83 3.13258 -0.00000 -0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 -0.00000 -0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D86 -3.13368 0.00000 0.00000 -0.00000 0.00000 -3.13368 D87 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D88 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D89 -3.03092 0.00000 0.00001 -0.00000 0.00000 -3.03092 D90 0.11138 0.00000 0.00001 -0.00000 0.00001 0.11139 D91 0.11602 0.00000 0.00001 -0.00000 0.00001 0.11602 D92 -3.02486 0.00000 0.00001 0.00000 0.00001 -3.02486 D93 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D94 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D95 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D96 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14100 D98 -0.00211 -0.00000 -0.00000 0.00000 0.00000 -0.00211 D99 -0.00176 -0.00000 -0.00000 0.00000 0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D102 0.01327 0.00000 0.00000 0.00000 0.00000 0.01327 D103 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00514 D104 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D105 3.13683 -0.00000 -0.00000 -0.00000 -0.00000 3.13683 D106 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00407 -0.00000 -0.00000 -0.00000 -0.00000 -0.00407 D108 3.13929 0.00000 -0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 -0.00000 0.00000 -0.00000 3.13150 D112 -0.00647 -0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.255766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747307 -1.743821 2.565075 2 9 0 -3.543921 -1.092377 1.743314 3 9 0 -7.012258 -1.094056 -1.394660 4 8 0 -0.864932 0.257826 -1.278700 5 7 0 -2.114342 2.041055 0.697264 6 7 0 1.541054 -1.028286 0.241967 7 7 0 -1.823936 2.732780 -0.429222 8 7 0 -3.466229 3.759425 0.714452 9 7 0 8.629805 0.991798 -1.645816 10 6 0 -1.554004 -0.222503 -0.148051 11 6 0 -0.891254 -1.574425 0.258641 12 6 0 -1.417109 0.803487 1.000074 13 6 0 -3.033840 -0.459028 -0.479761 14 6 0 -0.807066 -2.534098 -0.932189 15 6 0 0.474438 -1.399995 0.874079 16 6 0 -3.958615 -0.880203 0.471247 17 6 0 -3.520144 -0.263903 -1.771322 18 6 0 2.646801 -0.984811 1.067100 19 6 0 -5.295199 -1.101242 0.199447 20 6 0 -4.854825 -0.472618 -2.096983 21 6 0 -3.095995 2.667831 1.360320 22 6 0 2.403132 -1.339564 2.362634 23 6 0 -5.719284 -0.887648 -1.100516 24 6 0 3.942756 -0.568976 0.499847 25 6 0 -2.662300 3.750475 -0.374536 26 6 0 5.123750 -0.629175 1.248020 27 6 0 4.000752 -0.101169 -0.816922 28 6 0 6.329864 -0.228389 0.701842 29 6 0 5.202461 0.301258 -1.373871 30 6 0 6.374303 0.240238 -0.615016 31 6 0 7.622244 0.655956 -1.185740 32 1 0 -1.536908 -2.014335 1.022463 33 1 0 -0.359605 1.030092 1.143007 34 1 0 -1.830303 0.414710 1.928987 35 1 0 -0.148691 -2.126445 -1.698744 36 1 0 -1.794591 -2.698532 -1.367321 37 1 0 -0.410366 -3.498506 -0.607852 38 1 0 -1.055010 1.212109 -1.357853 39 1 0 -2.820803 0.053019 -2.534423 40 1 0 -5.976135 -1.427353 0.974984 41 1 0 -5.224455 -0.319202 -3.103424 42 1 0 -3.498484 2.302299 2.294162 43 1 0 3.089278 -1.380401 3.194725 44 1 0 -2.688789 4.508211 -1.144583 45 1 0 5.108296 -0.998708 2.266744 46 1 0 3.087356 -0.056677 -1.396367 47 1 0 7.239455 -0.279400 1.288838 48 1 0 5.237940 0.664097 -2.394581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417500 0.000000 3 F 8.735705 4.677205 0.000000 4 O 4.623907 4.258239 6.295287 0.000000 5 N 5.099318 3.599488 6.180182 2.940300 0.000000 6 N 2.557119 5.302370 8.708733 3.123345 4.794796 7 N 5.968003 4.723355 6.518852 2.786880 1.353436 8 N 7.173870 4.960300 6.370161 4.795895 2.186479 9 N 9.346068 12.807403 15.782522 9.530138 11.046612 10 C 3.869301 2.879880 5.666231 1.408511 2.480369 11 C 2.834293 3.077867 6.358525 2.391914 3.841879 12 C 3.690894 2.944492 6.375038 2.407375 1.452379 13 C 5.021832 2.367145 4.131357 2.419988 2.912264 14 C 3.907873 4.089896 6.386862 2.813940 5.029524 15 C 1.747038 4.122791 7.828882 3.029313 4.309741 16 C 5.222610 1.354674 3.584979 3.732063 3.462106 17 C 6.261440 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228473 9.968431 4.402181 5.653417 19 C 6.520811 2.334647 2.342973 4.864077 4.498856 20 C 7.398286 4.104931 2.352436 4.137920 4.651518 21 C 5.973698 3.806111 6.089238 4.213097 1.340199 22 C 1.716439 5.984321 10.140370 5.146962 5.882993 23 C 7.482405 3.586292 1.341978 4.990850 4.980454 24 C 3.982000 7.607265 11.130013 5.192369 6.598459 25 C 7.103099 5.358708 6.590316 4.030712 2.090724 26 C 4.704289 8.694159 12.429102 6.560138 7.734561 27 C 4.972034 8.028661 11.072759 4.900715 6.654041 28 C 6.077263 9.966081 13.533548 7.478239 8.743856 29 C 6.288565 9.389263 12.294173 6.068295 7.800775 30 C 6.761106 10.281476 13.475466 7.269616 8.776224 31 C 8.190989 11.675584 14.740245 8.497018 10.013256 32 H 2.769561 2.323302 6.055481 3.302971 4.109182 33 H 3.307888 3.873643 7.430313 2.591606 2.073604 34 H 3.421686 2.289600 6.338427 3.353478 2.059811 35 H 4.373713 4.944152 6.947434 2.524714 5.193524 36 H 4.778751 3.913558 5.458858 3.100350 5.179617 37 H 3.806126 4.597456 7.070037 3.842746 5.940841 38 H 5.232135 4.595929 6.388157 0.976243 2.456184 39 H 6.478034 4.487078 4.492565 2.333284 3.859427 40 H 6.916156 2.572587 2.607652 5.834664 5.198118 41 H 8.356038 5.187761 2.591623 4.761094 5.448747 42 H 5.871219 3.439378 6.122846 4.886799 2.129362 43 H 2.452216 6.796240 11.098896 6.191212 6.709794 44 H 8.040909 6.359070 7.080982 4.627118 3.131972 45 H 4.434233 8.668541 12.661864 7.058931 7.991866 46 H 4.900542 7.409730 10.152751 3.966527 5.986771 47 H 6.776526 10.823524 14.525018 8.518331 9.655464 48 H 7.110699 9.865519 12.416050 6.217339 8.093921 6 7 8 9 10 6 N 0.000000 7 N 5.091098 0.000000 8 N 6.943941 2.249249 0.000000 9 N 7.608866 10.667325 12.631099 0.000000 10 C 3.221923 2.980876 4.500697 10.364738 0.000000 11 C 2.492924 4.460389 5.940389 10.043059 1.559592 12 C 3.561017 2.435276 3.608053 10.391182 1.545828 13 C 4.666327 3.413805 4.405503 11.811232 1.534891 14 C 3.026513 5.387672 7.027874 10.099294 2.552696 15 C 1.294373 4.905196 6.494148 8.864567 2.558478 16 C 5.506438 4.292010 4.672017 12.901731 2.568706 17 C 5.500304 3.695737 4.729604 12.215310 2.549987 18 C 1.380366 6.003912 7.746050 6.860265 4.438971 19 C 6.836775 5.210050 5.218855 14.201815 3.858688 20 C 6.832769 4.716175 5.267121 13.571416 3.841395 21 C 6.034419 2.196545 1.321286 12.220487 3.606515 22 C 2.310260 6.499734 7.947679 7.763657 4.817705 23 C 7.384751 5.360212 5.474089 14.481920 4.324253 24 C 2.458788 6.709657 8.583366 5.385936 5.545645 25 C 6.394124 1.319677 1.353617 11.693506 4.130880 26 C 3.742612 7.898495 9.660862 4.826412 6.834237 27 C 2.833886 6.489112 8.544303 4.828019 5.596198 28 C 4.876887 8.748274 10.576686 3.505721 7.929548 29 C 4.217170 7.494993 9.563797 3.506777 6.886710 30 C 5.069898 8.570788 10.535096 2.591270 7.955516 31 C 6.469612 9.701331 11.670326 1.157428 9.276423 32 H 3.324954 4.972412 6.095364 10.932456 2.140340 33 H 2.943009 2.741408 4.157407 9.412146 2.159263 34 H 4.036624 3.306757 3.916436 11.069151 2.190084 35 H 2.797776 5.294355 7.174471 9.316020 2.829230 36 H 4.062765 5.511809 6.988087 11.061832 2.770419 37 H 3.260709 6.392106 7.985259 10.147162 3.500217 38 H 3.783959 1.940630 4.073972 9.691600 1.941837 39 H 5.282363 3.550597 4.970837 11.523339 2.715781 40 H 7.563379 6.043117 5.768030 15.035104 4.718910 41 H 7.580670 5.294288 5.856854 13.992279 4.713363 42 H 6.379753 3.225871 2.149358 12.819369 4.014976 43 H 3.352576 7.361449 8.691620 7.730175 5.837375 44 H 7.104006 2.100444 2.149676 11.862840 4.965931 45 H 4.101927 8.321543 9.928340 5.627723 7.128812 46 H 2.453408 5.730378 7.871955 5.646261 4.809159 47 H 5.841964 9.704124 11.456601 3.487293 8.910264 48 H 4.845876 7.616573 9.747293 3.488951 7.208569 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904518 3.077195 0.000000 15 C 1.508080 2.906743 3.876380 2.488181 0.000000 16 C 3.152118 3.094143 1.391767 3.825867 4.481564 17 C 3.570613 3.639054 1.393805 3.635756 4.923976 18 C 3.676831 4.440480 5.910915 4.280963 2.220089 19 C 4.429688 4.394153 2.446938 4.845308 5.816622 20 C 4.740553 4.799802 2.435483 4.689435 6.171571 21 C 4.906252 2.534603 3.628637 6.128201 5.434301 22 C 3.915984 4.587316 6.198001 4.752698 2.437069 23 C 5.062494 5.077512 2.789383 5.183533 6.521021 24 C 4.943356 5.555360 7.045894 5.336032 3.586066 25 C 5.647307 3.482067 4.227178 6.576376 6.158368 26 C 6.168683 6.700510 8.340292 6.599745 4.727589 27 C 5.221020 5.785593 7.051754 5.389578 4.120840 28 C 7.358858 7.821080 9.440781 7.676075 5.973972 29 C 6.581539 7.050287 8.319503 6.659485 5.504701 30 C 7.539536 7.976958 9.435063 7.705167 6.302076 31 C 8.918547 9.301045 10.737491 9.016318 7.717572 32 H 1.092618 2.820456 2.629917 2.150229 2.108304 33 H 2.801476 1.090914 3.464447 4.148507 2.583268 34 H 2.761979 1.088466 2.830899 4.234243 3.117342 35 H 2.165059 4.180549 3.548278 1.089608 2.745075 36 H 2.173335 4.243958 2.709036 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717121 38 H 3.225623 2.420311 2.734870 3.778456 3.760827 39 H 3.764696 3.876368 2.128195 3.649036 4.958603 40 H 5.137196 5.075627 3.422139 5.619739 6.451420 41 H 5.626340 5.709204 3.420811 5.397532 7.033209 42 H 5.096075 2.872843 3.941506 6.406544 5.613174 43 H 4.950038 5.467484 7.200233 5.791713 3.496165 44 H 6.496047 4.465614 5.023396 7.292469 6.999135 45 H 6.352837 6.887181 8.609816 6.897978 4.855222 46 H 4.568583 5.174264 6.202507 4.638922 3.713054 47 H 8.297399 8.728810 10.425968 8.646567 6.869732 48 H 7.043976 7.472134 8.564479 6.993507 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633061 6.826973 0.000000 19 C 1.381734 2.781346 7.990103 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758072 4.310701 6.812303 4.515532 4.990877 22 C 6.652832 7.302865 1.365149 8.000029 8.562577 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907550 7.806802 1.474515 9.258151 9.173345 25 C 4.882516 4.336144 7.258636 5.549844 5.060485 26 C 9.118978 9.163338 2.508882 10.482216 10.525471 27 C 8.100482 7.582958 2.482649 9.404672 8.955322 28 C 10.311685 10.155810 3.777637 11.668606 11.532145 29 C 9.419428 8.749927 3.760812 10.707156 10.112902 30 C 10.450098 9.974532 4.269020 11.774557 11.348908 31 C 11.799224 11.195618 5.702845 13.109798 12.561103 32 H 2.730340 3.847398 4.308751 3.954218 4.807953 33 H 4.129571 4.489627 3.619955 5.458294 5.741314 34 H 2.886437 4.124120 4.769274 4.158716 5.113074 35 H 4.558234 3.852405 4.094874 5.580386 5.004142 36 H 3.371891 3.011339 5.346888 4.154558 3.853846 37 H 4.539827 4.635411 4.297720 5.500927 5.579133 38 H 4.019241 2.902836 4.940674 5.075034 4.221755 39 H 3.346577 1.082517 6.628933 3.863807 2.145902 40 H 2.150235 3.863638 8.634776 1.082349 3.406734 41 H 3.833451 2.163846 8.932692 3.394930 1.083091 42 H 3.696358 4.807704 7.076390 4.381792 5.368611 43 H 7.572340 8.342222 2.208861 8.907810 9.588276 44 H 5.767007 4.884366 7.970782 6.329751 5.514294 45 H 9.243740 9.554889 2.738302 10.607400 10.889567 46 H 7.335658 6.621374 2.669118 8.596799 7.983866 47 H 11.243940 11.186322 4.651800 12.608717 12.560762 48 H 9.755740 8.829138 4.627757 10.990561 10.160935 21 22 23 24 25 21 C 0.000000 22 C 6.877807 0.000000 23 C 5.057548 8.841452 0.000000 24 C 7.794956 2.536577 9.798864 0.000000 25 C 2.090439 7.684998 5.602177 7.940338 0.000000 26 C 8.857035 3.024695 11.097469 1.399334 9.079460 27 C 7.922850 3.767704 9.755926 1.398602 7.708899 28 C 9.882738 4.405924 12.201028 2.419729 9.891864 29 C 9.052117 4.948738 10.989665 2.419707 8.645821 30 C 9.974051 5.208874 12.155767 2.794668 9.697411 31 C 11.198692 6.619078 13.430798 4.228510 10.770605 32 H 4.946471 4.216075 4.823768 5.691126 6.037479 33 H 3.196442 3.838681 6.118601 4.634758 3.873735 34 H 2.646112 4.602988 5.098843 6.028125 4.138329 35 H 6.405431 4.860635 5.737944 4.898923 6.527629 36 H 6.158857 5.777563 4.330554 6.398319 6.582418 37 H 7.007853 4.626077 5.936658 5.362725 7.594298 38 H 3.697730 5.684347 5.121587 5.621475 3.161265 39 H 4.699149 7.294515 3.367809 7.439046 4.285023 40 H 5.021376 8.493844 2.159851 9.967294 6.293855 41 H 5.777345 9.439227 2.140006 9.853107 5.529352 42 H 1.080589 6.935194 5.160577 8.175318 3.149344 43 H 7.616484 1.079278 9.812374 2.940953 8.493890 44 H 3.134861 8.510270 6.188791 8.512307 1.080665 45 H 9.031915 2.728240 11.339632 2.159879 9.482260 46 H 7.297677 4.030391 8.850703 2.142379 6.971161 47 H 10.747688 5.066262 13.191205 3.402144 10.819032 48 H 9.357815 5.889133 11.141960 3.402306 8.718951 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420775 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433843 32 H 6.806902 6.140784 8.073321 7.518210 8.387592 33 H 5.729868 4.912616 6.821100 6.148370 7.004287 34 H 7.064862 6.465861 8.276944 7.770555 8.591738 35 H 6.222851 4.700770 7.164992 5.885076 7.023183 36 H 7.680215 6.374578 8.740127 7.612984 8.713963 37 H 6.504135 5.571677 7.605240 6.821204 7.746612 38 H 6.953991 5.251480 7.800882 6.323437 7.529345 39 H 8.825429 7.036135 9.710165 8.110565 9.395165 40 H 11.131895 10.222914 12.367285 11.552758 12.563529 41 H 11.230161 9.506844 12.165139 10.587583 11.875872 42 H 9.166835 8.467233 10.273086 9.652205 10.497015 43 H 2.914289 4.308194 4.247705 5.307126 5.285072 44 H 9.651583 8.130419 10.352815 8.945550 10.031733 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323038 3.266360 0.000000 34 H 9.955420 2.609239 1.777474 0.000000 35 H 8.269967 3.056907 4.252500 4.737691 0.000000 36 H 9.998117 2.499119 4.718429 4.534225 1.773728 37 H 9.061807 2.475841 4.855542 4.874939 1.772307 38 H 8.696762 4.038326 2.602119 3.469906 3.476141 39 H 10.547023 4.309731 4.531629 4.586278 3.548042 40 H 13.925689 4.478117 6.132917 4.635864 6.449546 41 H 13.025595 5.787437 6.596934 6.114250 5.568001 42 H 11.768209 4.909005 3.577181 2.545421 6.839457 43 H 6.624425 5.149971 4.681327 5.387653 5.914987 44 H 11.007224 6.968969 4.770270 5.190432 7.125858 45 H 4.580119 6.836554 5.939424 7.089146 6.680778 46 H 4.595369 5.573777 4.417129 5.955129 3.853229 47 H 2.673005 8.950168 7.712442 9.118777 8.180582 48 H 2.673250 8.046661 6.631817 8.289481 6.106317 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979972 4.813311 0.000000 39 H 3.160106 4.704807 2.417815 0.000000 40 H 4.958588 6.145960 6.051971 4.946065 0.000000 41 H 4.520977 6.285802 4.772442 2.497970 4.292602 42 H 6.427909 7.183835 4.527283 5.369707 4.667900 43 H 6.811895 5.585112 6.679986 8.355052 9.333336 44 H 7.265421 8.341871 3.684971 4.668814 7.108454 45 H 7.984089 6.705813 7.484100 9.328877 11.167676 46 H 5.551004 4.970111 4.332493 6.017769 9.468311 47 H 9.722211 8.513510 8.833331 10.767387 13.269066 48 H 7.862508 7.240375 6.401277 8.083088 11.894688 41 42 43 44 45 41 H 0.000000 42 H 6.243811 0.000000 43 H 10.483844 7.600783 0.000000 44 H 5.794012 4.164927 9.321556 0.000000 45 H 11.664741 9.218137 2.254611 10.136954 0.000000 46 H 8.489356 7.909365 4.778115 7.366509 4.288357 47 H 13.215242 11.089598 4.697721 11.287728 2.452660 48 H 10.532381 10.049533 6.327485 8.897907 4.950725 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747189 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4853908544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3456 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2147. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2806 2526. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000584 -0.000002698 -0.000001928 2 9 0.000000402 -0.000002012 -0.000000387 3 9 -0.000000251 0.000001185 0.000000316 4 8 -0.000000249 0.000001324 0.000000537 5 7 0.000000051 -0.000000818 0.000002644 6 7 0.000000050 -0.000000198 -0.000001296 7 7 -0.000000238 0.000000338 0.000003395 8 7 0.000000006 -0.000000906 0.000004801 9 7 -0.000000307 0.000002096 -0.000000585 10 6 -0.000000048 0.000000065 0.000000166 11 6 0.000000127 -0.000000316 -0.000001413 12 6 0.000000164 -0.000001159 0.000001239 13 6 -0.000000083 0.000000351 0.000000224 14 6 -0.000000095 0.000000942 -0.000002438 15 6 0.000000205 -0.000000987 -0.000001498 16 6 0.000000166 -0.000000684 -0.000000057 17 6 -0.000000326 0.000001724 0.000000520 18 6 0.000000309 -0.000001059 -0.000001430 19 6 0.000000066 -0.000000448 -0.000000049 20 6 -0.000000397 0.000002023 0.000000544 21 6 0.000000177 -0.000001600 0.000003573 22 6 0.000000512 -0.000002449 -0.000001832 23 6 -0.000000169 0.000000920 0.000000314 24 6 0.000000114 -0.000000404 -0.000001295 25 6 -0.000000198 0.000000245 0.000004601 26 6 0.000000297 -0.000001115 -0.000001608 27 6 -0.000000116 0.000001008 -0.000000826 28 6 0.000000161 -0.000000452 -0.000001549 29 6 -0.000000158 0.000001643 -0.000000561 30 6 -0.000000104 0.000000896 -0.000000923 31 6 -0.000000490 0.000001479 -0.000000616 32 1 0.000000279 -0.000001165 -0.000001744 33 1 0.000000193 -0.000001258 0.000001261 34 1 0.000000362 -0.000002150 0.000000906 35 1 -0.000000251 0.000001782 -0.000002144 36 1 -0.000000168 0.000001361 -0.000002431 37 1 0.000000025 0.000000603 -0.000003557 38 1 -0.000000317 0.000001393 0.000001583 39 1 -0.000000514 0.000002569 0.000000706 40 1 0.000000252 -0.000001299 -0.000000240 41 1 -0.000000600 0.000003080 0.000000789 42 1 0.000000366 -0.000002607 0.000003250 43 1 0.000000689 -0.000003304 -0.000001987 44 1 -0.000000420 0.000001089 0.000005435 45 1 0.000000488 -0.000002231 -0.000001960 46 1 -0.000000285 0.000001584 -0.000000591 47 1 0.000000244 -0.000001099 -0.000001638 48 1 -0.000000508 0.000002723 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005435 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000028 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 49 DE= -1.50D-11 DEPred=-1.26D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00118 0.00255 0.00288 0.00358 0.00534 Eigenvalues --- 0.00712 0.01011 0.01271 0.01524 0.01580 Eigenvalues --- 0.01821 0.01835 0.02014 0.02110 0.02120 Eigenvalues --- 0.02173 0.02184 0.02200 0.02213 0.02221 Eigenvalues --- 0.02227 0.02235 0.02237 0.02264 0.02274 Eigenvalues --- 0.02279 0.02305 0.02312 0.02330 0.02498 Eigenvalues --- 0.02528 0.02541 0.02846 0.02960 0.03948 Eigenvalues --- 0.04893 0.04932 0.05420 0.05586 0.05680 Eigenvalues --- 0.05740 0.05868 0.06333 0.06674 0.07320 Eigenvalues --- 0.07553 0.08183 0.08504 0.09354 0.12561 Eigenvalues --- 0.14639 0.15157 0.15267 0.15980 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16012 Eigenvalues --- 0.16036 0.16092 0.16128 0.16707 0.16982 Eigenvalues --- 0.17814 0.19042 0.20530 0.21898 0.22020 Eigenvalues --- 0.22679 0.22808 0.23204 0.23852 0.24050 Eigenvalues --- 0.24150 0.24559 0.24820 0.24872 0.25017 Eigenvalues --- 0.25088 0.25856 0.26101 0.26794 0.27223 Eigenvalues --- 0.27785 0.28550 0.29474 0.30277 0.31222 Eigenvalues --- 0.32165 0.32615 0.34041 0.34571 0.34669 Eigenvalues --- 0.34775 0.34821 0.34922 0.35006 0.35172 Eigenvalues --- 0.35511 0.35517 0.35549 0.35606 0.35627 Eigenvalues --- 0.35706 0.35761 0.35808 0.36053 0.36217 Eigenvalues --- 0.36351 0.40648 0.42190 0.42714 0.42857 Eigenvalues --- 0.43283 0.43344 0.44887 0.45786 0.46448 Eigenvalues --- 0.46808 0.47103 0.47567 0.47963 0.48184 Eigenvalues --- 0.48270 0.49268 0.49987 0.50492 0.52236 Eigenvalues --- 0.52984 0.53395 0.55296 0.56334 0.61642 Eigenvalues --- 0.63602 0.67227 1.29845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.27711160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81288 0.18712 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 -0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 0.00000 0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 0.00000 0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 -0.00000 0.00000 2.04674 R38 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R39 2.03954 0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 -0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 -0.00000 0.00000 0.00000 2.10136 A4 1.90702 0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 -0.00000 0.00000 0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 0.00000 1.87239 A10 1.90344 -0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 -0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 -0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 0.00000 -0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 -0.00000 -0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 -0.00000 0.00000 0.00000 1.94785 A22 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 -0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 0.00000 -0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 -0.00000 -0.00000 -0.00000 -0.00000 1.89921 A34 1.89635 -0.00000 -0.00000 0.00000 0.00000 1.89636 A35 1.89018 -0.00000 -0.00000 0.00000 0.00000 1.89018 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3.14100 -0.00000 -0.00000 -0.00000 -0.00000 3.14100 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D100 3.13832 0.00000 0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 -0.00000 0.00000 0.00000 -3.13575 D102 0.01327 -0.00000 -0.00000 0.00000 0.00000 0.01327 D103 0.00514 0.00000 -0.00000 0.00000 -0.00000 0.00514 D104 -3.12903 -0.00000 -0.00000 -0.00000 -0.00000 -3.12903 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00407 0.00000 0.00000 -0.00000 0.00000 -0.00407 D108 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D109 -0.00278 -0.00000 0.00000 0.00000 0.00000 -0.00278 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D112 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D113 0.00066 -0.00000 -0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 -0.00000 -0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 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 0.000010 0.000004 NO Predicted change in Energy=-2.136140D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743831 2.565069 2 9 0 -3.543915 -1.092376 1.743316 3 9 0 -7.012265 -1.094049 -1.394645 4 8 0 -0.864935 0.257818 -1.278709 5 7 0 -2.114334 2.041053 0.697257 6 7 0 1.541053 -1.028291 0.241964 7 7 0 -1.823936 2.732773 -0.429234 8 7 0 -3.466209 3.759433 0.714457 9 7 0 8.629802 0.991816 -1.645802 10 6 0 -1.554004 -0.222508 -0.148057 11 6 0 -0.891256 -1.574431 0.258634 12 6 0 -1.417103 0.803483 1.000066 13 6 0 -3.033842 -0.459030 -0.479762 14 6 0 -0.807068 -2.534102 -0.932196 15 6 0 0.474436 -1.400002 0.874073 16 6 0 -3.958614 -0.880203 0.471250 17 6 0 -3.520151 -0.263905 -1.771321 18 6 0 2.646798 -0.984816 1.067098 19 6 0 -5.295199 -1.101238 0.199456 20 6 0 -4.854833 -0.472617 -2.096977 21 6 0 -3.095974 2.667838 1.360323 22 6 0 2.403128 -1.339572 2.362631 23 6 0 -5.719289 -0.887644 -1.100506 24 6 0 3.942753 -0.568976 0.499848 25 6 0 -2.662292 3.750473 -0.374541 26 6 0 5.123746 -0.629169 1.248025 27 6 0 4.000752 -0.101171 -0.816922 28 6 0 6.329860 -0.228379 0.701850 29 6 0 5.202461 0.301260 -1.373867 30 6 0 6.374300 0.240246 -0.615009 31 6 0 7.622241 0.655969 -1.185729 32 1 0 -1.536911 -2.014341 1.022456 33 1 0 -0.359599 1.030086 1.142996 34 1 0 -1.830296 0.414708 1.928981 35 1 0 -0.148692 -2.126450 -1.698750 36 1 0 -1.794593 -2.698534 -1.367330 37 1 0 -0.410371 -3.498512 -0.607859 38 1 0 -1.055013 1.212102 -1.357864 39 1 0 -2.820811 0.053015 -2.534425 40 1 0 -5.976133 -1.427347 0.974995 41 1 0 -5.224467 -0.319200 -3.103416 42 1 0 -3.498454 2.302313 2.294171 43 1 0 3.089273 -1.380410 3.194723 44 1 0 -2.688786 4.508207 -1.144591 45 1 0 5.108290 -0.998700 2.266750 46 1 0 3.087357 -0.056684 -1.396370 47 1 0 7.239449 -0.279384 1.288849 48 1 0 5.237941 0.664098 -2.394577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417491 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623911 4.258238 6.295287 0.000000 5 N 5.099317 3.599489 6.180182 2.940300 0.000000 6 N 2.557119 5.302364 8.708734 3.123348 4.794791 7 N 5.968007 4.723353 6.518844 2.786878 1.353436 8 N 7.173867 4.960307 6.370174 4.795898 2.186479 9 N 9.346068 12.807395 15.782527 9.530139 11.046596 10 C 3.869301 2.879879 5.666231 1.408512 2.480370 11 C 2.834293 3.077866 6.358525 2.391915 3.841879 12 C 3.690894 2.944492 6.375038 2.407375 1.452379 13 C 5.021829 2.367145 4.131357 2.419988 2.912264 14 C 3.907872 4.089898 6.386867 2.813937 5.029524 15 C 1.747038 4.122786 7.828881 3.029316 4.309740 16 C 5.222603 1.354674 3.584979 3.732063 3.462106 17 C 6.261439 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228465 9.968431 4.402184 5.653410 19 C 6.520804 2.334647 2.342973 4.864077 4.498856 20 C 7.398283 4.104931 2.352436 4.137920 4.651518 21 C 5.973694 3.806120 6.089251 4.213101 1.340199 22 C 1.716439 5.984311 10.140366 5.146965 5.882989 23 C 7.482400 3.586292 1.341979 4.990851 4.980454 24 C 3.982000 7.607257 11.130015 5.192372 6.598449 25 C 7.103100 5.358710 6.590316 4.030713 2.090724 26 C 4.704288 8.694149 12.429102 6.560140 7.734548 27 C 4.972034 8.028655 11.072764 4.900718 6.654032 28 C 6.077263 9.966071 13.533549 7.478241 8.743841 29 C 6.288565 9.389257 12.294179 6.068298 7.800764 30 C 6.761106 10.281467 13.475470 7.269617 8.776210 31 C 8.190989 11.675575 14.740250 8.497019 10.013241 32 H 2.769560 2.323300 6.055478 3.302971 4.109183 33 H 3.307890 3.873642 7.430312 2.591606 2.073604 34 H 3.421683 2.289600 6.338426 3.353478 2.059811 35 H 4.373713 4.944155 6.947443 2.524713 5.193523 36 H 4.778751 3.913564 5.458865 3.100345 5.179617 37 H 3.806126 4.597457 7.070040 3.842745 5.940842 38 H 5.232140 4.595929 6.388155 0.976243 2.456185 39 H 6.478035 4.487078 4.492565 2.333284 3.859427 40 H 6.916147 2.572587 2.607652 5.834664 5.198118 41 H 8.356036 5.187761 2.591623 4.761094 5.448747 42 H 5.871211 3.439393 6.122867 4.886804 2.129362 43 H 2.452216 6.796229 11.098890 6.191216 6.709789 44 H 8.040912 6.359070 7.080979 4.627118 3.131972 45 H 4.434233 8.668530 12.661862 7.058933 7.991852 46 H 4.900543 7.409727 10.152758 3.966531 5.986766 47 H 6.776526 10.823513 14.525018 8.518332 9.655447 48 H 7.110700 9.865514 12.416058 6.217341 8.093911 6 7 8 9 10 6 N 0.000000 7 N 5.091096 0.000000 8 N 6.943934 2.249248 0.000000 9 N 7.608867 10.667315 12.631073 0.000000 10 C 3.221922 2.980874 4.500701 10.364735 0.000000 11 C 2.492925 4.460387 5.940392 10.043059 1.559592 12 C 3.561011 2.435276 3.608054 10.391168 1.545828 13 C 4.666327 3.413800 4.405512 11.811232 1.534891 14 C 3.026515 5.387668 7.027879 10.099299 2.552696 15 C 1.294373 4.905196 6.494146 8.864567 2.558479 16 C 5.506436 4.292005 4.672027 12.901728 2.568706 17 C 5.500307 3.695730 4.729614 12.215316 2.549987 18 C 1.380366 6.003911 7.746039 6.860264 4.438970 19 C 6.836773 5.210044 5.218866 14.201814 3.858688 20 C 6.832772 4.716167 5.267133 13.571423 3.841395 21 C 6.034411 2.196545 1.321286 12.220461 3.606519 22 C 2.310260 6.499736 7.947669 7.763657 4.817705 23 C 7.384753 5.360205 5.474102 14.481924 4.324253 24 C 2.458788 6.709653 8.583350 5.385936 5.545644 25 C 6.394120 1.319677 1.353617 11.693489 4.130881 26 C 3.742612 7.898490 9.660841 4.826412 6.834235 27 C 2.833886 6.489109 8.544290 4.828019 5.596197 28 C 4.876887 8.748266 10.576661 3.505721 7.929545 29 C 4.217170 7.494988 9.563780 3.506777 6.886709 30 C 5.069898 8.570781 10.535073 2.591270 7.955513 31 C 6.469613 9.701323 11.670301 1.157428 9.276420 32 H 3.324954 4.972411 6.095369 10.932457 2.140340 33 H 2.943000 2.741411 4.157404 9.412129 2.159262 34 H 4.036616 3.306757 3.916436 11.069136 2.190084 35 H 2.797778 5.294352 7.174476 9.316026 2.829231 36 H 4.062767 5.511803 6.988095 11.061837 2.770418 37 H 3.260713 6.392103 7.985263 10.147172 3.500217 38 H 3.783961 1.940628 4.073975 9.691598 1.941837 39 H 5.282368 3.550590 4.970846 11.523348 2.715781 40 H 7.563376 6.043111 5.768041 15.035101 4.718910 41 H 7.580675 5.294280 5.856866 13.992290 4.713364 42 H 6.379742 3.225871 2.149358 12.819337 4.014983 43 H 3.352576 7.361451 8.691608 7.730174 5.837374 44 H 7.104004 2.100444 2.149676 11.862827 4.965931 45 H 4.101928 8.321537 9.928317 5.627722 7.128810 46 H 2.453408 5.730377 7.871948 5.646261 4.809160 47 H 5.841964 9.704115 11.456574 3.487292 8.910261 48 H 4.845876 7.616568 9.747278 3.488951 7.208568 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077197 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391767 3.825871 4.481561 17 C 3.570614 3.639054 1.393805 3.635759 4.923977 18 C 3.676831 4.440473 5.910914 4.280965 2.220089 19 C 4.429687 4.394152 2.446938 4.845313 5.816620 20 C 4.740553 4.799802 2.435483 4.689439 6.171572 21 C 4.906256 2.534603 3.628647 6.128207 5.434298 22 C 3.915984 4.587312 6.197999 4.752699 2.437069 23 C 5.062494 5.077511 2.789383 5.183538 6.521021 24 C 4.943356 5.555351 7.045893 5.336036 3.586066 25 C 5.647308 3.482068 4.227179 6.576377 6.158368 26 C 6.168684 6.700498 8.340290 6.599750 4.727589 27 C 5.221021 5.785585 7.051755 5.389581 4.120840 28 C 7.358859 7.821068 9.440780 7.676080 5.973972 29 C 6.581539 7.050277 8.319504 6.659489 5.504702 30 C 7.539536 7.976946 9.435063 7.705171 6.302077 31 C 8.918548 9.301032 10.737491 9.016323 7.717572 32 H 1.092618 2.820458 2.629915 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148505 2.583265 34 H 2.761979 1.088466 2.830899 4.234243 3.117338 35 H 2.165059 4.180548 3.548283 1.089608 2.745075 36 H 2.173335 4.243958 2.709039 1.091597 3.443627 37 H 2.164290 4.701712 4.017146 1.092084 2.717122 38 H 3.225623 2.420312 2.734869 3.778454 3.760830 39 H 3.764697 3.876368 2.128195 3.649037 4.958606 40 H 5.137196 5.075627 3.422139 5.619743 6.451417 41 H 5.626340 5.709203 3.420811 5.397536 7.033211 42 H 5.096081 2.872843 3.941521 6.406553 5.613170 43 H 4.950038 5.467480 7.200231 5.791714 3.496165 44 H 6.496047 4.465614 5.023395 7.292468 6.999136 45 H 6.352838 6.887169 8.609813 6.897984 4.855223 46 H 4.568583 5.174258 6.202510 4.638923 3.713054 47 H 8.297400 8.728796 10.425966 8.646574 6.869732 48 H 7.043976 7.472124 8.564481 6.993510 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633057 6.826975 0.000000 19 C 1.381734 2.781346 7.990099 0.000000 20 C 2.750478 1.389601 8.157708 2.421299 0.000000 21 C 3.758084 4.310712 6.812290 4.515545 4.990889 22 C 6.652826 7.302865 1.365149 8.000023 8.562576 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907546 7.806806 1.474515 9.258148 9.173348 25 C 4.882517 4.336145 7.258632 5.549845 5.060486 26 C 9.118972 9.163341 2.508882 10.482212 10.525474 27 C 8.100480 7.582964 2.482649 9.404673 8.955328 28 C 10.311680 10.155813 3.777637 11.668602 11.532148 29 C 9.419427 8.749933 3.760813 10.707157 10.112909 30 C 10.450094 9.974537 4.269020 11.774555 11.348914 31 C 11.799221 11.195623 5.702844 13.109797 12.561109 32 H 2.730338 3.847395 4.308751 3.954215 4.807950 33 H 4.129571 4.489627 3.619947 5.458293 5.741314 34 H 2.886436 4.124119 4.769264 4.158715 5.113073 35 H 4.558239 3.852411 4.094876 5.580393 5.004150 36 H 3.371897 3.011341 5.346890 4.154565 3.853850 37 H 4.539829 4.635413 4.297724 5.500930 5.579136 38 H 4.019240 2.902834 4.940678 5.075033 4.221753 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634771 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696376 4.807720 7.076373 4.381813 5.368630 43 H 7.572333 8.342222 2.208861 8.907802 9.588275 44 H 5.767006 4.884364 7.970779 6.329749 5.514291 45 H 9.243733 9.554890 2.738302 10.607394 10.889568 46 H 7.335659 6.621381 2.669118 8.596802 7.983874 47 H 11.243934 11.186325 4.651800 12.608712 12.560765 48 H 9.755740 8.829146 4.627757 10.990563 10.160944 21 22 23 24 25 21 C 0.000000 22 C 6.877796 0.000000 23 C 5.057561 8.841449 0.000000 24 C 7.794939 2.536577 9.798865 0.000000 25 C 2.090439 7.684995 5.602177 7.940329 0.000000 26 C 8.857012 3.024695 11.097469 1.399334 9.079448 27 C 7.922836 3.767704 9.755929 1.398602 7.708893 28 C 9.882712 4.405924 12.201029 2.419729 9.891849 29 C 9.052099 4.948738 10.989670 2.419707 8.645812 30 C 9.974028 5.208874 12.155770 2.794667 9.697398 31 C 11.198667 6.619077 13.430802 4.228509 10.770590 32 H 4.946477 4.216075 4.823764 5.691126 6.037480 33 H 3.196438 3.838677 6.118601 4.634746 3.873736 34 H 2.646112 4.602980 5.098842 6.028114 4.138329 35 H 6.405435 4.860636 5.737952 4.898927 6.527629 36 H 6.158866 5.777564 4.330560 6.398322 6.582418 37 H 7.007858 4.626080 5.936661 5.362731 7.594299 38 H 3.697733 5.684352 5.121585 5.621477 3.161266 39 H 4.699158 7.294518 3.367809 7.439052 4.285024 40 H 5.021388 8.493836 2.159851 9.967290 6.293856 41 H 5.777357 9.439228 2.140006 9.853113 5.529353 42 H 1.080589 6.935177 5.160598 8.175296 3.149344 43 H 7.616470 1.079278 9.812369 2.940953 8.493887 44 H 3.134861 8.510270 6.188788 8.512302 1.080665 45 H 9.031891 2.728239 11.339630 2.159879 9.482247 46 H 7.297668 4.030392 8.850709 2.142379 6.971158 47 H 10.747660 5.066261 13.191205 3.402144 10.819016 48 H 9.357799 5.889133 11.141967 3.402305 8.718942 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140784 8.073322 7.518211 8.387592 33 H 5.729854 4.912604 6.821085 6.148357 7.004271 34 H 7.064848 6.465851 8.276929 7.770543 8.591724 35 H 6.222856 4.700772 7.164997 5.885079 7.023188 36 H 7.680220 6.374580 8.740132 7.612987 8.713968 37 H 6.504144 5.571682 7.605250 6.821211 7.746620 38 H 6.953992 5.251482 7.800882 6.323438 7.529345 39 H 8.825434 7.036143 9.710172 8.110574 9.395173 40 H 11.131889 10.222913 12.367279 11.552757 12.563526 41 H 11.230166 9.506853 12.165145 10.587593 11.875881 42 H 9.166807 8.467215 10.273054 9.652183 10.496987 43 H 2.914288 4.308195 4.247705 5.307127 5.285072 44 H 9.651575 8.130415 10.352804 8.945543 10.031723 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323022 3.266363 0.000000 34 H 9.955405 2.609242 1.777474 0.000000 35 H 8.269972 3.056907 4.252496 4.737691 0.000000 36 H 9.998122 2.499119 4.718427 4.534227 1.773728 37 H 9.061815 2.475840 4.855540 4.874940 1.772307 38 H 8.696761 4.038326 2.602121 3.469906 3.476140 39 H 10.547031 4.309729 4.531629 4.586278 3.548047 40 H 13.925685 4.478114 6.132916 4.635863 6.449553 41 H 13.025605 5.787434 6.596934 6.114249 5.568010 42 H 11.768178 4.909013 3.577175 2.545421 6.839464 43 H 6.624425 5.149970 4.681324 5.387644 5.914987 44 H 11.007211 6.968969 4.770272 5.190432 7.125857 45 H 4.580119 6.836555 5.939410 7.089131 6.680783 46 H 4.595369 5.573777 4.417120 5.955122 3.853229 47 H 2.673005 8.950169 7.712425 9.118761 8.180588 48 H 2.673250 8.046662 6.631804 8.289471 6.106320 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979967 4.813310 0.000000 39 H 3.160104 4.704808 2.417813 0.000000 40 H 4.958596 6.145963 6.051970 4.946065 0.000000 41 H 4.520979 6.285805 4.772440 2.497970 4.292602 42 H 6.427923 7.183844 4.527287 5.369720 4.667920 43 H 6.811896 5.585114 6.679991 8.355055 9.333327 44 H 7.265418 8.341870 3.684970 4.668812 7.108452 45 H 7.984095 6.705823 7.484101 9.328881 11.167668 46 H 5.551005 4.970114 4.332497 6.017778 9.468312 47 H 9.722216 8.513520 8.833330 10.767393 13.269059 48 H 7.862511 7.240381 6.401278 8.083098 11.894689 41 42 43 44 45 41 H 0.000000 42 H 6.243829 0.000000 43 H 10.483845 7.600763 0.000000 44 H 5.794008 4.164927 9.321557 0.000000 45 H 11.664744 9.218106 2.254610 10.136945 0.000000 46 H 8.489366 7.909353 4.778116 7.366508 4.288357 47 H 13.215248 11.089563 4.697720 11.287715 2.452660 48 H 10.532394 10.049514 6.327485 8.897901 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747189 0.0627368 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4855561890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2055. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3542 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2055. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1640 1445. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000586 -0.000002748 -0.000001864 2 9 0.000000390 -0.000002043 -0.000000282 3 9 -0.000000211 0.000001185 0.000000318 4 8 -0.000000242 0.000001315 0.000000574 5 7 0.000000118 -0.000000819 0.000002683 6 7 -0.000000012 -0.000000260 -0.000001264 7 7 -0.000000176 0.000000356 0.000003497 8 7 -0.000000045 -0.000000938 0.000004765 9 7 -0.000000382 0.000002060 -0.000000564 10 6 -0.000000034 0.000000103 0.000000143 11 6 0.000000144 -0.000000389 -0.000001402 12 6 0.000000156 -0.000001103 0.000001226 13 6 -0.000000063 0.000000339 0.000000232 14 6 -0.000000092 0.000000952 -0.000002422 15 6 0.000000296 -0.000000842 -0.000001594 16 6 0.000000102 -0.000000644 -0.000000219 17 6 -0.000000341 0.000001726 0.000000518 18 6 0.000000253 -0.000001039 -0.000001483 19 6 0.000000071 -0.000000455 -0.000000038 20 6 -0.000000381 0.000002016 0.000000553 21 6 0.000000142 -0.000001626 0.000003491 22 6 0.000000517 -0.000002438 -0.000001816 23 6 -0.000000204 0.000000904 0.000000336 24 6 0.000000132 -0.000000392 -0.000001295 25 6 -0.000000225 0.000000292 0.000004600 26 6 0.000000285 -0.000001128 -0.000001596 27 6 -0.000000163 0.000001008 -0.000000823 28 6 0.000000143 -0.000000513 -0.000001411 29 6 -0.000000319 0.000001643 -0.000000626 30 6 -0.000000100 0.000000878 -0.000000901 31 6 -0.000000242 0.000001572 -0.000000716 32 1 0.000000297 -0.000001170 -0.000001741 33 1 0.000000188 -0.000001275 0.000001249 34 1 0.000000380 -0.000002121 0.000000887 35 1 -0.000000254 0.000001780 -0.000002144 36 1 -0.000000164 0.000001361 -0.000002432 37 1 0.000000022 0.000000601 -0.000003561 38 1 -0.000000337 0.000001357 0.000001588 39 1 -0.000000511 0.000002574 0.000000711 40 1 0.000000254 -0.000001300 -0.000000243 41 1 -0.000000602 0.000003076 0.000000787 42 1 0.000000357 -0.000002614 0.000003253 43 1 0.000000694 -0.000003318 -0.000001985 44 1 -0.000000410 0.000001098 0.000005445 45 1 0.000000492 -0.000002239 -0.000001972 46 1 -0.000000272 0.000001588 -0.000000576 47 1 0.000000259 -0.000001109 -0.000001642 48 1 -0.000000499 0.000002738 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005445 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000025 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 50 DE= 9.55D-12 DEPred=-2.14D-12 R=-4.47D+00 Trust test=-4.47D+00 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00122 0.00241 0.00298 0.00375 0.00541 Eigenvalues --- 0.00677 0.01011 0.01296 0.01528 0.01575 Eigenvalues --- 0.01800 0.01836 0.02013 0.02107 0.02120 Eigenvalues --- 0.02173 0.02184 0.02197 0.02213 0.02221 Eigenvalues --- 0.02227 0.02234 0.02237 0.02261 0.02270 Eigenvalues --- 0.02279 0.02303 0.02312 0.02329 0.02502 Eigenvalues --- 0.02523 0.02539 0.02842 0.02965 0.03942 Eigenvalues --- 0.04909 0.04932 0.05420 0.05583 0.05679 Eigenvalues --- 0.05732 0.05874 0.06350 0.06682 0.07329 Eigenvalues --- 0.07548 0.08134 0.08527 0.09360 0.12561 Eigenvalues --- 0.14667 0.15054 0.15322 0.15973 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16012 Eigenvalues --- 0.16036 0.16089 0.16125 0.16718 0.16941 Eigenvalues --- 0.17783 0.19159 0.20554 0.21951 0.22065 Eigenvalues --- 0.22696 0.22837 0.23134 0.23798 0.24057 Eigenvalues --- 0.24132 0.24552 0.24820 0.24871 0.25015 Eigenvalues --- 0.25105 0.25848 0.26107 0.26779 0.27266 Eigenvalues --- 0.27645 0.28602 0.29466 0.30236 0.31272 Eigenvalues --- 0.32183 0.32609 0.33943 0.34571 0.34675 Eigenvalues --- 0.34775 0.34821 0.34900 0.34982 0.35181 Eigenvalues --- 0.35516 0.35519 0.35564 0.35594 0.35627 Eigenvalues --- 0.35703 0.35754 0.35807 0.36026 0.36213 Eigenvalues --- 0.36355 0.40597 0.42192 0.42780 0.42824 Eigenvalues --- 0.43282 0.43516 0.44938 0.45903 0.46393 Eigenvalues --- 0.46816 0.47099 0.47511 0.47910 0.48147 Eigenvalues --- 0.48273 0.49301 0.49919 0.50463 0.52196 Eigenvalues --- 0.52958 0.53456 0.55266 0.56323 0.61508 Eigenvalues --- 0.63617 0.67377 1.29706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.45453136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.22407404D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.87882 A3 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 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0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.477598D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747309 -1.743806 2.565079 2 9 0 -3.543926 -1.092381 1.743309 3 9 0 -7.012250 -1.094061 -1.394681 4 8 0 -0.864929 0.257841 -1.278689 5 7 0 -2.114354 2.041056 0.697279 6 7 0 1.541058 -1.028281 0.241968 7 7 0 -1.823945 2.732791 -0.429200 8 7 0 -3.466260 3.759412 0.714466 9 7 0 8.629814 0.991764 -1.645833 10 6 0 -1.554004 -0.222496 -0.148045 11 6 0 -0.891252 -1.574417 0.258643 12 6 0 -1.417115 0.803490 1.000085 13 6 0 -3.033838 -0.459023 -0.479762 14 6 0 -0.807062 -2.534087 -0.932188 15 6 0 0.474441 -1.399985 0.874081 16 6 0 -3.958615 -0.880205 0.471240 17 6 0 -3.520137 -0.263895 -1.771324 18 6 0 2.646805 -0.984805 1.067100 19 6 0 -5.295197 -1.101247 0.199434 20 6 0 -4.854816 -0.472614 -2.096992 21 6 0 -3.096020 2.667817 1.360330 22 6 0 2.403135 -1.339553 2.362635 23 6 0 -5.719278 -0.887650 -1.100530 24 6 0 3.942761 -0.568976 0.499845 25 6 0 -2.662320 3.750476 -0.374515 26 6 0 5.123752 -0.629152 1.248025 27 6 0 4.000762 -0.101199 -0.816935 28 6 0 6.329867 -0.228375 0.701843 29 6 0 5.202471 0.301219 -1.373888 30 6 0 6.374310 0.240221 -0.615026 31 6 0 7.622252 0.655929 -1.185754 32 1 0 -1.536904 -2.014330 1.022465 33 1 0 -0.359613 1.030099 1.143021 34 1 0 -1.830310 0.414708 1.928997 35 1 0 -0.148691 -2.126430 -1.698744 36 1 0 -1.794588 -2.698524 -1.367319 37 1 0 -0.410358 -3.498494 -0.607854 38 1 0 -1.055012 1.212124 -1.357840 39 1 0 -2.820794 0.053032 -2.534422 40 1 0 -5.976135 -1.427363 0.974967 41 1 0 -5.224442 -0.319195 -3.103434 42 1 0 -3.498513 2.302276 2.294166 43 1 0 3.089282 -1.380391 3.194726 44 1 0 -2.688811 4.508217 -1.144558 45 1 0 5.108294 -0.998660 2.266758 46 1 0 3.087368 -0.056724 -1.396386 47 1 0 7.239455 -0.279368 1.288845 48 1 0 5.237954 0.664035 -2.394606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417506 0.000000 3 F 8.735709 4.677205 0.000000 4 O 4.623901 4.258238 6.295287 0.000000 5 N 5.099312 3.599484 6.180181 2.940300 0.000000 6 N 2.557119 5.302376 8.708732 3.123345 4.794807 7 N 5.967996 4.723353 6.518853 2.786883 1.353436 8 N 7.173866 4.960287 6.370145 4.795893 2.186479 9 N 9.346069 12.807416 15.782519 9.530141 11.046644 10 C 3.869298 2.879880 5.666231 1.408511 2.480369 11 C 2.834293 3.077868 6.358525 2.391915 3.841878 12 C 3.690889 2.944492 6.375039 2.407375 1.452379 13 C 5.021832 2.367145 4.131357 2.419988 2.912263 14 C 3.907876 4.089893 6.386855 2.813943 5.029524 15 C 1.747039 4.122797 7.828883 3.029310 4.309743 16 C 5.222614 1.354675 3.584979 3.732063 3.462103 17 C 6.261440 3.611038 3.609139 2.750459 3.658282 18 C 2.535371 6.228481 9.968432 4.402178 5.653427 19 C 6.520816 2.334647 2.342973 4.864077 4.498853 20 C 7.398287 4.104930 2.352436 4.137920 4.651518 21 C 5.973694 3.806098 6.089226 4.213095 1.340199 22 C 1.716439 5.984329 10.140372 5.146956 5.882995 23 C 7.482409 3.586292 1.341978 4.990851 4.980453 24 C 3.982000 7.607275 11.130013 5.192369 6.598476 25 C 7.103093 5.358701 6.590309 4.030712 2.090724 26 C 4.704289 8.694166 12.429101 6.560133 7.734566 27 C 4.972035 8.028674 11.072759 4.900722 6.654077 28 C 6.077263 9.966090 13.533547 7.478236 8.743867 29 C 6.288565 9.389276 12.294171 6.068303 7.800814 30 C 6.761107 10.281487 13.475464 7.269618 8.776250 31 C 8.190990 11.675596 14.740243 8.497021 10.013286 32 H 2.769562 2.323304 6.055484 3.302972 4.109179 33 H 3.307881 3.873644 7.430313 2.591603 2.073604 34 H 3.421682 2.289602 6.338431 3.353478 2.059810 35 H 4.373717 4.944149 6.947422 2.524717 5.193525 36 H 4.778753 3.913551 5.458850 3.100358 5.179618 37 H 3.806130 4.597456 7.070033 3.842748 5.940842 38 H 5.232129 4.595928 6.388155 0.976243 2.456186 39 H 6.478032 4.487078 4.492565 2.333284 3.859428 40 H 6.916162 2.572587 2.607653 5.834664 5.198115 41 H 8.356038 5.187761 2.591623 4.761094 5.448747 42 H 5.871216 3.439360 6.122829 4.886796 2.129362 43 H 2.452216 6.796249 11.098900 6.191206 6.709796 44 H 8.040903 6.359063 7.080975 4.627119 3.131971 45 H 4.434234 8.668546 12.661864 7.058923 7.991857 46 H 4.900543 7.409745 10.152750 3.966542 5.986821 47 H 6.776526 10.823531 14.525017 8.518325 9.655468 48 H 7.110700 9.865534 12.416048 6.217351 8.093972 6 7 8 9 10 6 N 0.000000 7 N 5.091107 0.000000 8 N 6.943953 2.249249 0.000000 9 N 7.608866 10.667355 12.631148 0.000000 10 C 3.221926 2.980878 4.500693 10.364746 0.000000 11 C 2.492924 4.460391 5.940385 10.043058 1.559592 12 C 3.561027 2.435276 3.608053 10.391204 1.545828 13 C 4.666328 3.413806 4.405493 11.811236 1.534891 14 C 3.026510 5.387676 7.027869 10.099285 2.552696 15 C 1.294373 4.905197 6.494150 8.864567 2.558478 16 C 5.506441 4.292009 4.672004 12.901737 2.568706 17 C 5.500302 3.695740 4.729594 12.215308 2.549986 18 C 1.380366 6.003919 7.746064 6.860265 4.438973 19 C 6.836777 5.210049 5.218839 14.201819 3.858688 20 C 6.832767 4.716177 5.267108 13.571411 3.841395 21 C 6.034432 2.196545 1.321286 12.220530 3.606510 22 C 2.310259 6.499733 7.947685 7.763658 4.817705 23 C 7.384751 5.360214 5.474074 14.481920 4.324253 24 C 2.458788 6.709671 8.583390 5.385937 5.545650 25 C 6.394135 1.319677 1.353617 11.693547 4.130879 26 C 3.742613 7.898496 9.660874 4.826412 6.834237 27 C 2.833885 6.489149 8.544350 4.828019 5.596208 28 C 4.876887 8.748281 10.576706 3.505721 7.929550 29 C 4.217169 7.495032 9.563850 3.506777 6.886721 30 C 5.069898 8.570812 10.535135 2.591270 7.955522 31 C 6.469612 9.701360 11.670370 1.157428 9.276430 32 H 3.324954 4.972412 6.095357 10.932455 2.140340 33 H 2.943022 2.741405 4.157410 9.412172 2.159262 34 H 4.036632 3.306756 3.916435 11.069173 2.190085 35 H 2.797775 5.294360 7.174468 9.316012 2.829230 36 H 4.062763 5.511816 6.988080 11.061824 2.770420 37 H 3.260701 6.392109 7.985254 10.147144 3.500217 38 H 3.783963 1.940634 4.073972 9.691613 1.941837 39 H 5.282360 3.550602 4.970830 11.523334 2.715781 40 H 7.563382 6.043115 5.768013 15.035110 4.718910 41 H 7.580666 5.294291 5.856842 13.992271 4.713363 42 H 6.379765 3.225871 2.149358 12.819414 4.014969 43 H 3.352576 7.361447 8.691628 7.730177 5.837374 44 H 7.104016 2.100445 2.149675 11.862883 4.965930 45 H 4.101930 8.321530 9.928335 5.627722 7.128809 46 H 2.453406 5.730431 7.872015 5.646261 4.809175 47 H 5.841965 9.704123 11.456613 3.487292 8.910264 48 H 4.845874 7.616627 9.747360 3.488951 7.208583 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077192 0.000000 15 C 1.508080 2.906745 3.876380 2.488181 0.000000 16 C 3.152118 3.094144 1.391766 3.825863 4.481567 17 C 3.570613 3.639055 1.393805 3.635752 4.923974 18 C 3.676831 4.440488 5.910916 4.280961 2.220089 19 C 4.429688 4.394153 2.446938 4.845303 5.816624 20 C 4.740552 4.799803 2.435483 4.689430 6.171570 21 C 4.906248 2.534603 3.628628 6.128195 5.434303 22 C 3.915983 4.587318 6.198002 4.752698 2.437069 23 C 5.062493 5.077513 2.789384 5.183527 6.521022 24 C 4.943356 5.555373 7.045896 5.336028 3.586066 25 C 5.647306 3.482067 4.227173 6.576376 6.158370 26 C 6.168684 6.700514 8.340291 6.599747 4.727590 27 C 5.221019 5.785622 7.051760 5.389564 4.120839 28 C 7.358859 7.821089 9.440782 7.676075 5.973972 29 C 6.581537 7.050316 8.319508 6.659471 5.504701 30 C 7.539535 7.976977 9.435067 7.705159 6.302076 31 C 8.918547 9.301066 10.737495 9.016310 7.717571 32 H 1.092618 2.820453 2.629919 2.150229 2.108304 33 H 2.801477 1.090914 3.464446 4.148509 2.583271 34 H 2.761979 1.088466 2.830902 4.234242 3.117344 35 H 2.165059 4.180551 3.548272 1.089608 2.745076 36 H 2.173335 4.243959 2.709033 1.091597 3.443627 37 H 2.164290 4.701712 4.017143 1.092084 2.717120 38 H 3.225623 2.420312 2.734868 3.778459 3.760825 39 H 3.764696 3.876369 2.128195 3.649034 4.958601 40 H 5.137197 5.075628 3.422139 5.619733 6.451423 41 H 5.626338 5.709205 3.420811 5.397527 7.033207 42 H 5.096069 2.872842 3.941494 6.406534 5.613176 43 H 4.950038 5.467486 7.200235 5.791713 3.496165 44 H 6.496047 4.465613 5.023392 7.292470 6.999137 45 H 6.352840 6.887175 8.609814 6.897988 4.855225 46 H 4.568580 5.174303 6.202516 4.638900 3.713052 47 H 8.297400 8.728813 10.425967 8.646570 6.869732 48 H 7.043973 7.472170 8.564487 6.993488 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633066 6.826971 0.000000 19 C 1.381734 2.781346 7.990106 0.000000 20 C 2.750477 1.389601 8.157704 2.421299 0.000000 21 C 3.758060 4.310693 6.812317 4.515518 4.990867 22 C 6.652837 7.302863 1.365149 8.000034 8.562576 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907555 7.806800 1.474515 9.258155 9.173342 25 C 4.882509 4.336140 7.258647 5.549836 5.060480 26 C 9.118981 9.163334 2.508882 10.482219 10.525467 27 C 8.100490 7.582958 2.482649 9.404678 8.955320 28 C 10.311689 10.155806 3.777637 11.668609 11.532140 29 C 9.419436 8.749927 3.760813 10.707161 10.112899 30 C 10.450104 9.974530 4.269020 11.774561 11.348904 31 C 11.799230 11.195616 5.702845 13.109802 12.561099 32 H 2.730343 3.847401 4.308751 3.954221 4.807956 33 H 4.129572 4.489626 3.619966 5.458295 5.741314 34 H 2.886440 4.124123 4.769283 4.158720 5.113078 35 H 4.558227 3.852396 4.094874 5.580377 5.004131 36 H 3.371884 3.011338 5.346887 4.154549 3.853842 37 H 4.539826 4.635409 4.297715 5.500924 5.579130 38 H 4.019240 2.902834 4.940675 5.075033 4.221753 39 H 3.346577 1.082517 6.628929 3.863807 2.145902 40 H 2.150235 3.863638 8.634781 1.082349 3.406734 41 H 3.833451 2.163846 8.932688 3.394930 1.083091 42 H 3.696341 4.807693 7.076406 4.381774 5.368598 43 H 7.572345 8.342220 2.208861 8.907816 9.588276 44 H 5.767000 4.884362 7.970791 6.329743 5.514289 45 H 9.243742 9.554884 2.738303 10.607403 10.889564 46 H 7.335668 6.621376 2.669118 8.596806 7.983865 47 H 11.243943 11.186317 4.651800 12.608719 12.560757 48 H 9.755749 8.829139 4.627757 10.990566 10.160933 21 22 23 24 25 21 C 0.000000 22 C 6.877815 0.000000 23 C 5.057535 8.841455 0.000000 24 C 7.794979 2.536577 9.798864 0.000000 25 C 2.090439 7.685000 5.602170 7.940357 0.000000 26 C 8.857046 3.024695 11.097469 1.399334 9.079466 27 C 7.922894 3.767705 9.755926 1.398602 7.708943 28 C 9.882756 4.405925 12.201028 2.419729 9.891877 29 C 9.052165 4.948739 10.989665 2.419707 8.645870 30 C 9.974086 5.208875 12.155767 2.794668 9.697444 31 C 11.198732 6.619079 13.430798 4.228510 10.770643 32 H 4.946463 4.216075 4.823771 5.691125 6.037475 33 H 3.196445 3.838683 6.118602 4.634775 3.873735 34 H 2.646111 4.602991 5.098847 6.028138 4.138328 35 H 6.405427 4.860637 5.737933 4.898921 6.527629 36 H 6.158849 5.777563 4.330546 6.398316 6.582418 37 H 7.007848 4.626076 5.936655 5.362715 7.594298 38 H 3.697730 5.684344 5.121585 5.621480 3.161266 39 H 4.699143 7.294511 3.367809 7.439041 4.285021 40 H 5.021362 8.493851 2.159850 9.967300 6.293846 41 H 5.777336 9.439225 2.140006 9.853102 5.529348 42 H 1.080589 6.935204 5.160561 8.175343 3.149344 43 H 7.616492 1.079278 9.812377 2.940954 8.493892 44 H 3.134861 8.510272 6.188784 8.512325 1.080665 45 H 9.031912 2.728239 11.339632 2.159879 9.482250 46 H 7.297732 4.030393 8.850705 2.142379 6.971220 47 H 10.747700 5.066262 13.191204 3.402144 10.819037 48 H 9.357874 5.889134 11.141961 3.402306 8.719015 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140782 8.073322 7.518209 8.387591 33 H 5.729872 4.912651 6.821110 6.148405 7.004310 34 H 7.064867 6.465887 8.276953 7.770581 8.591757 35 H 6.222856 4.700756 7.164994 5.885062 7.023177 36 H 7.680218 6.374567 8.740128 7.612972 8.713957 37 H 6.504136 5.571652 7.605236 6.821179 7.746596 38 H 6.953988 5.251499 7.800882 6.323456 7.529355 39 H 8.825422 7.036133 9.710159 8.110562 9.395161 40 H 11.131900 10.222920 12.367290 11.552765 12.563535 41 H 11.230155 9.506839 12.165132 10.587576 11.875865 42 H 9.166850 8.467276 10.273108 9.652253 10.497052 43 H 2.914288 4.308197 4.247705 5.307129 5.285074 44 H 9.651588 8.130463 10.352828 8.945600 10.031767 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323063 3.266358 0.000000 34 H 9.955440 2.609236 1.777474 0.000000 35 H 8.269960 3.056907 4.252505 4.737692 0.000000 36 H 9.998110 2.499118 4.718431 4.534224 1.773728 37 H 9.061789 2.475842 4.855544 4.874939 1.772307 38 H 8.696774 4.038326 2.602118 3.469907 3.476144 39 H 10.547018 4.309733 4.531628 4.586281 3.548034 40 H 13.925695 4.478120 6.132918 4.635867 6.449538 41 H 13.025587 5.787440 6.596933 6.114254 5.567989 42 H 11.768251 4.908993 3.577186 2.545420 6.839450 43 H 6.624427 5.149970 4.681328 5.387655 5.914989 44 H 11.007263 6.968966 4.770270 5.190431 7.125859 45 H 4.580119 6.836557 5.939416 7.089141 6.680790 46 H 4.595369 5.573774 4.417177 5.955163 3.853204 47 H 2.673005 8.950169 7.712445 9.118781 8.180588 48 H 2.673250 8.046659 6.631860 8.289515 6.106297 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979979 4.813313 0.000000 39 H 3.160109 4.704806 2.417814 0.000000 40 H 4.958578 6.145957 6.051970 4.946065 0.000000 41 H 4.520974 6.285799 4.772440 2.497970 4.292602 42 H 6.427895 7.183826 4.527282 5.369699 4.667880 43 H 6.811895 5.585111 6.679982 8.355048 9.333345 44 H 7.265423 8.341872 3.684972 4.668813 7.108445 45 H 7.984099 6.705825 7.484091 9.328870 11.167681 46 H 5.550986 4.970076 4.332524 6.017769 9.468319 47 H 9.722214 8.513511 8.833327 10.767379 13.269071 48 H 7.862491 7.240342 6.401305 8.083087 11.894695 41 42 43 44 45 41 H 0.000000 42 H 6.243799 0.000000 43 H 10.483843 7.600795 0.000000 44 H 5.794008 4.164927 9.321558 0.000000 45 H 11.664736 9.218138 2.254608 10.136943 0.000000 46 H 8.489351 7.909417 4.778118 7.366569 4.288357 47 H 13.215234 11.089613 4.697720 11.287731 2.452660 48 H 10.532375 10.049591 6.327488 8.897975 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747192 0.0627365 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4851542523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 -0.000000 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000527 -0.000002712 -0.000002073 2 9 0.000000384 -0.000001977 -0.000000569 3 9 -0.000000257 0.000001192 0.000000340 4 8 -0.000000269 0.000001248 0.000000415 5 7 0.000000045 -0.000000971 0.000002647 6 7 0.000000260 -0.000000066 -0.000001358 7 7 -0.000000380 0.000000379 0.000002976 8 7 0.000000213 -0.000000804 0.000004784 9 7 -0.000000241 0.000002178 -0.000000599 10 6 0.000000055 0.000000037 0.000000256 11 6 0.000000114 -0.000000249 -0.000001365 12 6 0.000000177 -0.000001248 0.000001234 13 6 -0.000000050 0.000000447 0.000000068 14 6 -0.000000054 0.000000889 -0.000002504 15 6 0.000000127 -0.000001153 -0.000001278 16 6 0.000000159 -0.000000804 0.000000490 17 6 -0.000000427 0.000001726 0.000000369 18 6 0.000000235 -0.000001134 -0.000001490 19 6 0.000000050 -0.000000426 -0.000000033 20 6 -0.000000444 0.000002014 0.000000596 21 6 0.000000124 -0.000001510 0.000003773 22 6 0.000000556 -0.000002434 -0.000001772 23 6 -0.000000116 0.000000992 0.000000099 24 6 0.000000111 -0.000000410 -0.000001287 25 6 -0.000000245 0.000000199 0.000004728 26 6 0.000000330 -0.000001191 -0.000001579 27 6 -0.000000136 0.000001062 -0.000000872 28 6 0.000000145 -0.000000513 -0.000001475 29 6 -0.000000131 0.000001687 -0.000000506 30 6 -0.000000062 0.000000973 -0.000001046 31 6 -0.000000625 0.000001383 -0.000000562 32 1 0.000000254 -0.000001157 -0.000001761 33 1 0.000000182 -0.000001211 0.000001286 34 1 0.000000317 -0.000002227 0.000000935 35 1 -0.000000242 0.000001800 -0.000002144 36 1 -0.000000168 0.000001379 -0.000002415 37 1 -0.000000001 0.000000637 -0.000003535 38 1 -0.000000299 0.000001458 0.000001645 39 1 -0.000000473 0.000002532 0.000000725 40 1 0.000000250 -0.000001296 -0.000000220 41 1 -0.000000600 0.000003073 0.000000813 42 1 0.000000381 -0.000002573 0.000003285 43 1 0.000000698 -0.000003273 -0.000002003 44 1 -0.000000406 0.000001062 0.000005418 45 1 0.000000485 -0.000002265 -0.000002013 46 1 -0.000000283 0.000001612 -0.000000575 47 1 0.000000266 -0.000001126 -0.000001634 48 1 -0.000000536 0.000002774 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005418 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000105 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 51 DE= -1.41D-11 DEPred=-7.48D-12 R= 1.89D+00 Trust test= 1.89D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00127 0.00282 0.00326 0.00393 0.00572 Eigenvalues --- 0.00695 0.01010 0.01245 0.01526 0.01575 Eigenvalues --- 0.01820 0.01843 0.02024 0.02114 0.02125 Eigenvalues --- 0.02173 0.02184 0.02202 0.02215 0.02220 Eigenvalues --- 0.02227 0.02236 0.02240 0.02261 0.02270 Eigenvalues --- 0.02279 0.02303 0.02312 0.02329 0.02504 Eigenvalues --- 0.02524 0.02539 0.02851 0.02957 0.03942 Eigenvalues --- 0.04877 0.04938 0.05405 0.05580 0.05676 Eigenvalues --- 0.05723 0.05866 0.06350 0.06663 0.07318 Eigenvalues --- 0.07556 0.08180 0.08463 0.09362 0.12383 Eigenvalues --- 0.14692 0.14937 0.15286 0.15976 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16012 Eigenvalues --- 0.16037 0.16087 0.16127 0.16717 0.16957 Eigenvalues --- 0.17796 0.19003 0.20511 0.21929 0.22065 Eigenvalues --- 0.22679 0.22849 0.23130 0.23790 0.24047 Eigenvalues --- 0.24138 0.24586 0.24842 0.24873 0.25015 Eigenvalues --- 0.25089 0.25851 0.26118 0.26760 0.27233 Eigenvalues --- 0.27666 0.28592 0.29455 0.30181 0.31189 Eigenvalues --- 0.32150 0.32572 0.33904 0.34571 0.34650 Eigenvalues --- 0.34761 0.34808 0.34907 0.34980 0.35172 Eigenvalues --- 0.35507 0.35519 0.35538 0.35594 0.35627 Eigenvalues --- 0.35701 0.35752 0.35805 0.36025 0.36204 Eigenvalues --- 0.36325 0.40591 0.42195 0.42666 0.42824 Eigenvalues --- 0.43285 0.43488 0.44842 0.45919 0.46386 Eigenvalues --- 0.46783 0.47101 0.47499 0.47888 0.48152 Eigenvalues --- 0.48269 0.49261 0.49845 0.50444 0.52099 Eigenvalues --- 0.52929 0.53392 0.55130 0.56345 0.61519 Eigenvalues --- 0.63571 0.66877 1.29648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.86132537D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27156220D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 -0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87554 A24 1.89761 -0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94247 0.00000 0.00000 0.00000 0.00000 1.94247 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89922 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 -0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 -0.00000 0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 -0.00000 0.00000 0.00000 0.00000 2.13087 A43 2.05873 -0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 0.00000 0.00000 0.00000 0.00000 1.99997 A46 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11276 -0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 -0.00000 0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 -0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A54 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A55 2.14383 0.00000 0.00000 -0.00000 -0.00000 2.14383 A56 2.21122 0.00000 0.00000 -0.00000 -0.00000 2.21122 A57 1.92338 0.00000 0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 -0.00000 0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 -0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 0.00000 0.00000 -0.00000 -0.00000 2.13127 A63 2.12227 -0.00000 0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A67 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 -0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10034 A75 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09935 A77 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A78 2.09070 0.00000 0.00000 -0.00000 -0.00000 2.09070 A79 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A80 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A81 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D2 3.12154 0.00000 0.00000 0.00000 0.00000 3.12155 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.13165 -0.00000 0.00000 -0.00001 -0.00001 3.13164 D5 -2.81276 0.00000 0.00000 -0.00001 -0.00001 -2.81277 D6 -0.73142 0.00000 0.00000 -0.00001 -0.00001 -0.73143 D7 1.38945 0.00000 0.00000 -0.00001 -0.00001 1.38944 D8 3.11484 0.00000 0.00000 0.00001 0.00001 3.11486 D9 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D10 -0.98064 0.00000 0.00000 0.00003 0.00003 -0.98061 D11 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0.00000 -0.00000 -0.00000 3.13782 D30 -0.91079 0.00000 0.00000 0.00002 0.00002 -0.91076 D31 1.25730 0.00000 0.00000 0.00002 0.00002 1.25732 D32 -2.97768 0.00000 0.00000 0.00002 0.00002 -2.97766 D33 -2.98017 0.00000 0.00000 0.00002 0.00002 -2.98015 D34 -0.81208 0.00000 0.00000 0.00002 0.00002 -0.81206 D35 1.23612 0.00000 0.00000 0.00002 0.00002 1.23614 D36 1.18262 0.00000 0.00000 0.00002 0.00002 1.18265 D37 -2.93247 0.00000 0.00000 0.00002 0.00002 -2.93245 D38 -0.88427 0.00000 0.00000 0.00002 0.00002 -0.88425 D39 1.16944 -0.00000 0.00000 -0.00000 -0.00000 1.16944 D40 -0.91659 0.00000 0.00000 -0.00000 -0.00000 -0.91659 D41 -3.01852 0.00000 0.00000 -0.00000 -0.00000 -3.01852 D42 -3.06351 -0.00000 0.00000 -0.00000 -0.00000 -3.06352 D43 1.13364 -0.00000 0.00000 -0.00000 -0.00000 1.13364 D44 -0.96829 -0.00000 0.00000 -0.00000 -0.00000 -0.96829 D45 -0.95309 -0.00000 0.00000 -0.00000 -0.00000 -0.95310 D46 -3.03912 0.00000 0.00000 -0.00000 -0.00000 -3.03912 D47 1.14213 0.00000 0.00000 -0.00000 -0.00000 1.14213 D48 -3.09324 0.00000 0.00000 -0.00000 -0.00000 -3.09324 D49 0.05333 0.00000 0.00000 0.00000 0.00000 0.05334 D50 1.13171 0.00000 0.00000 0.00000 0.00000 1.13171 D51 -2.00490 0.00000 0.00000 0.00000 0.00000 -2.00490 D52 -0.98601 -0.00000 0.00000 0.00000 0.00000 -0.98601 D53 2.16056 -0.00000 0.00000 0.00000 0.00000 2.16057 D54 1.12514 -0.00000 0.00000 0.00001 0.00001 1.12515 D55 -0.97777 -0.00000 0.00000 0.00001 0.00001 -0.97776 D56 -3.06705 -0.00000 0.00000 0.00001 0.00001 -3.06704 D57 -1.07359 0.00000 0.00000 0.00001 0.00001 -1.07358 D58 3.10668 0.00000 0.00000 0.00001 0.00001 3.10669 D59 1.01740 0.00000 0.00000 0.00001 0.00001 1.01741 D60 -3.11879 0.00000 0.00000 0.00001 0.00001 -3.11878 D61 1.06148 0.00000 0.00000 0.00001 0.00001 1.06149 D62 -1.02780 0.00000 0.00000 0.00001 0.00001 -1.02779 D63 1.94483 0.00000 0.00000 0.00002 0.00002 1.94485 D64 -1.22665 0.00000 0.00000 0.00003 0.00003 -1.22662 D65 -2.15644 0.00000 0.00000 0.00002 0.00002 -2.15642 D66 0.95526 0.00000 0.00000 0.00003 0.00003 0.95529 D67 -0.09339 0.00000 0.00000 0.00002 0.00002 -0.09337 D68 3.01831 0.00000 0.00000 0.00003 0.00003 3.01834 D69 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D70 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D71 3.13669 0.00000 0.00000 -0.00000 -0.00000 3.13669 D72 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D73 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14037 D74 0.00708 0.00000 0.00000 -0.00000 -0.00000 0.00708 D75 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D76 -3.12984 0.00000 0.00000 0.00000 0.00000 -3.12983 D77 -3.13914 -0.00000 0.00000 0.00000 0.00000 -3.13914 D78 0.00262 -0.00000 0.00000 0.00000 0.00000 0.00262 D79 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D81 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D83 3.13258 -0.00000 0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 -0.00000 0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D86 -3.13369 0.00000 0.00000 0.00001 0.00001 -3.13368 D87 3.13832 -0.00000 0.00000 -0.00001 -0.00001 3.13831 D88 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D89 -3.03094 0.00000 0.00000 0.00009 0.00009 -3.03085 D90 0.11137 0.00000 0.00000 0.00009 0.00009 0.11146 D91 0.11600 0.00000 0.00000 0.00010 0.00010 0.11610 D92 -3.02488 0.00000 0.00000 0.00011 0.00011 -3.02477 D93 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D96 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14100 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D100 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 0.00000 0.00001 0.00001 -3.13574 D102 0.01326 0.00000 0.00000 0.00001 0.00001 0.01328 D103 0.00514 0.00000 0.00000 0.00001 0.00001 0.00514 D104 -3.12904 -0.00000 0.00000 0.00001 0.00001 -3.12903 D105 3.13684 -0.00000 0.00000 -0.00001 -0.00001 3.13683 D106 -0.00300 -0.00000 0.00000 -0.00001 -0.00001 -0.00300 D107 -0.00407 -0.00000 0.00000 -0.00001 -0.00001 -0.00407 D108 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13928 D109 -0.00278 0.00000 0.00000 -0.00000 -0.00000 -0.00279 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 0.00000 -0.00001 -0.00001 3.13149 D112 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00067 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000521 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-1.056615D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747298 -1.743859 2.565068 2 9 0 -3.543903 -1.092344 1.743333 3 9 0 -7.012279 -1.094044 -1.394599 4 8 0 -0.864939 0.257781 -1.278735 5 7 0 -2.114303 2.041055 0.697217 6 7 0 1.541045 -1.028302 0.241966 7 7 0 -1.823923 2.732748 -0.429295 8 7 0 -3.466153 3.759455 0.714415 9 7 0 8.629779 0.991899 -1.645758 10 6 0 -1.554002 -0.222523 -0.148070 11 6 0 -0.891263 -1.574446 0.258634 12 6 0 -1.417080 0.803483 1.000037 13 6 0 -3.033845 -0.459038 -0.479759 14 6 0 -0.807077 -2.534128 -0.932188 15 6 0 0.474430 -1.400020 0.874075 16 6 0 -3.958612 -0.880188 0.471268 17 6 0 -3.520162 -0.263932 -1.771317 18 6 0 2.646790 -0.984832 1.067100 19 6 0 -5.295201 -1.101218 0.199488 20 6 0 -4.854849 -0.472640 -2.096959 21 6 0 -3.095918 2.667868 1.360295 22 6 0 2.403122 -1.339597 2.362631 23 6 0 -5.719300 -0.887643 -1.100475 24 6 0 3.942743 -0.568978 0.499856 25 6 0 -2.662263 3.750462 -0.374602 26 6 0 5.123750 -0.629260 1.248003 27 6 0 4.000724 -0.101066 -0.816877 28 6 0 6.329861 -0.228449 0.701836 29 6 0 5.202429 0.301387 -1.373814 30 6 0 6.374283 0.240286 -0.614984 31 6 0 7.622220 0.656032 -1.185695 32 1 0 -1.536922 -2.014346 1.022457 33 1 0 -0.359572 1.030078 1.142951 34 1 0 -1.830266 0.414726 1.928963 35 1 0 -0.148693 -2.126487 -1.698742 36 1 0 -1.794601 -2.698554 -1.367326 37 1 0 -0.410390 -3.498538 -0.607841 38 1 0 -1.055017 1.212063 -1.357906 39 1 0 -2.820826 0.052968 -2.534433 40 1 0 -5.976132 -1.427309 0.975038 41 1 0 -5.224489 -0.319238 -3.103399 42 1 0 -3.498380 2.302366 2.294160 43 1 0 3.089267 -1.380433 3.194724 44 1 0 -2.688764 4.508180 -1.144667 45 1 0 5.108307 -0.998882 2.266694 46 1 0 3.087317 -0.056512 -1.396302 47 1 0 7.239462 -0.279525 1.288811 48 1 0 5.237896 0.664310 -2.394494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417480 0.000000 3 F 8.735689 4.677205 0.000000 4 O 4.623927 4.258237 6.295288 0.000000 5 N 5.099334 3.599487 6.180186 2.940300 0.000000 6 N 2.557119 5.302349 8.708732 3.123348 4.794766 7 N 5.968031 4.723344 6.518833 2.786873 1.353436 8 N 7.173880 4.960310 6.370196 4.795903 2.186480 9 N 9.346065 12.807363 15.782529 9.530126 11.046518 10 C 3.869310 2.879879 5.666231 1.408511 2.480369 11 C 2.834294 3.077866 6.358522 2.391915 3.841879 12 C 3.690909 2.944491 6.375040 2.407375 1.452379 13 C 5.021830 2.367145 4.131356 2.419988 2.912266 14 C 3.907865 4.089911 6.386877 2.813930 5.029523 15 C 1.747038 4.122775 7.828876 3.029324 4.309735 16 C 5.222597 1.354674 3.584979 3.732064 3.462107 17 C 6.261440 3.611038 3.609139 2.750460 3.658287 18 C 2.535370 6.228446 9.968426 4.402190 5.653390 19 C 6.520794 2.334647 2.342973 4.864077 4.498858 20 C 7.398280 4.104931 2.352437 4.137921 4.651524 21 C 5.973702 3.806127 6.089278 4.213106 1.340199 22 C 1.716439 5.984294 10.140358 5.146979 5.882988 23 C 7.482392 3.586292 1.341978 4.990851 4.980458 24 C 3.981999 7.607235 11.130012 5.192372 6.598412 25 C 7.103121 5.358704 6.590316 4.030713 2.090724 26 C 4.704288 8.694137 12.429102 6.560156 7.734557 27 C 4.972032 8.028618 11.072759 4.900690 6.653925 28 C 6.077262 9.966055 13.533551 7.478251 8.743831 29 C 6.288562 9.389218 12.294175 6.068270 7.800653 30 C 6.761104 10.281439 13.475469 7.269608 8.776146 31 C 8.190986 11.675544 14.740250 8.497007 10.013168 32 H 2.769562 2.323300 6.055464 3.302970 4.109188 33 H 3.307915 3.873642 7.430314 2.591603 2.073604 34 H 3.421689 2.289601 6.338431 3.353478 2.059811 35 H 4.373703 4.944167 6.947464 2.524708 5.193520 36 H 4.778746 3.913587 5.458879 3.100329 5.179618 37 H 3.806112 4.597466 7.070044 3.842740 5.940841 38 H 5.232164 4.595925 6.388149 0.976243 2.456185 39 H 6.478041 4.487077 4.492565 2.333285 3.859433 40 H 6.916134 2.572589 2.607651 5.834665 5.198120 41 H 8.356034 5.187761 2.591624 4.761095 5.448754 42 H 5.871211 3.439410 6.122910 4.886811 2.129361 43 H 2.452217 6.796211 11.098880 6.191230 6.709789 44 H 8.040935 6.359062 7.080971 4.627115 3.131971 45 H 4.434232 8.668528 12.661861 7.058961 7.991906 46 H 4.900539 7.409679 10.152749 3.966476 5.986607 47 H 6.776526 10.823504 14.525021 8.518351 9.655464 48 H 7.110697 9.865467 12.416054 6.217297 8.093759 6 7 8 9 10 6 N 0.000000 7 N 5.091080 0.000000 8 N 6.943908 2.249249 0.000000 9 N 7.608867 10.667249 12.630968 0.000000 10 C 3.221913 2.980868 4.500706 10.364713 0.000000 11 C 2.492924 4.460384 5.940396 10.043061 1.559592 12 C 3.560985 2.435277 3.608054 10.391107 1.545828 13 C 4.666322 3.413789 4.405522 11.811218 1.534891 14 C 3.026520 5.387658 7.027886 10.099321 2.552696 15 C 1.294374 4.905198 6.494141 8.864567 2.558479 16 C 5.506428 4.291995 4.672036 12.901709 2.568706 17 C 5.500308 3.695720 4.729633 12.215316 2.549986 18 C 1.380366 6.003905 7.746014 6.860263 4.438965 19 C 6.836767 5.210032 5.218880 14.201800 3.858687 20 C 6.832773 4.716157 5.267156 13.571427 3.841395 21 C 6.034381 2.196545 1.321287 12.220359 3.606526 22 C 2.310260 6.499750 7.947663 7.763653 4.817708 23 C 7.384750 5.360194 5.474123 14.481922 4.324253 24 C 2.458788 6.709631 8.583304 5.385935 5.545633 25 C 6.394102 1.319677 1.353617 11.693405 4.130880 26 C 3.742609 7.898518 9.660848 4.826411 6.834239 27 C 2.833890 6.489008 8.544163 4.828019 5.596162 28 C 4.876885 8.748276 10.576646 3.505719 7.929544 29 C 4.217173 7.494881 9.563642 3.506777 6.886675 30 C 5.069898 8.570730 10.534991 2.591270 7.955495 31 C 6.469613 9.701263 11.670204 1.157428 9.276399 32 H 3.324956 4.972409 6.095375 10.932460 2.140340 33 H 2.942966 2.741417 4.157402 9.412055 2.159261 34 H 4.036586 3.306757 3.916435 11.069069 2.190085 35 H 2.797780 5.294342 7.174482 9.316045 2.829233 36 H 4.062770 5.511788 6.988106 11.061856 2.770416 37 H 3.260726 6.392095 7.985269 10.147214 3.500216 38 H 3.783962 1.940623 4.073978 9.691574 1.941835 39 H 5.282373 3.550584 4.970866 11.523354 2.715781 40 H 7.563369 6.043100 5.768053 15.035084 4.718910 41 H 7.580678 5.294271 5.856892 13.992303 4.713363 42 H 6.379707 3.225871 2.149358 12.819225 4.014992 43 H 3.352576 7.361468 8.691601 7.730167 5.837378 44 H 7.103989 2.100444 2.149676 11.862745 4.965927 45 H 4.101920 8.321612 9.928379 5.627722 7.128827 46 H 2.453417 5.730214 7.871766 5.646262 4.809105 47 H 5.841961 9.704154 11.456591 3.487290 8.910268 48 H 4.845881 7.616412 9.747087 3.488952 7.208521 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529364 0.000000 14 C 1.531709 3.904516 3.077204 0.000000 15 C 1.508080 2.906734 3.876377 2.488181 0.000000 16 C 3.152117 3.094144 1.391767 3.825883 4.481555 17 C 3.570610 3.639056 1.393805 3.635761 4.923977 18 C 3.676831 4.440452 5.910909 4.280966 2.220088 19 C 4.429686 4.394153 2.446938 4.845325 5.816613 20 C 4.740550 4.799805 2.435483 4.689444 6.171571 21 C 4.906260 2.534603 3.628662 6.128216 5.434289 22 C 3.915984 4.587309 6.197998 4.752696 2.437069 23 C 5.062491 5.077514 2.789383 5.183548 6.521017 24 C 4.943356 5.555316 7.045886 5.336043 3.586066 25 C 5.647307 3.482068 4.227176 6.576373 6.158368 26 C 6.168679 6.700500 8.340293 6.599732 4.727586 27 C 5.221025 5.785497 7.051733 5.389623 4.120843 28 C 7.358856 7.821055 9.440780 7.676071 5.973970 29 C 6.581543 7.050189 8.319482 6.659530 5.504704 30 C 7.539536 7.976893 9.435051 7.705188 6.302076 31 C 8.918548 9.300974 10.737478 9.016342 7.717571 32 H 1.092618 2.820465 2.629907 2.150229 2.108305 33 H 2.801474 1.090914 3.464446 4.148497 2.583260 34 H 2.761980 1.088466 2.830902 4.234246 3.117325 35 H 2.165059 4.180543 3.548296 1.089608 2.745072 36 H 2.173335 4.243960 2.709046 1.091597 3.443627 37 H 2.164289 4.701710 4.017148 1.092084 2.717123 38 H 3.225624 2.420314 2.734863 3.778446 3.760840 39 H 3.764694 3.876371 2.128195 3.649033 4.958610 40 H 5.137195 5.075629 3.422139 5.619758 6.451409 41 H 5.626336 5.709207 3.420811 5.397538 7.033211 42 H 5.096087 2.872841 3.941544 6.406568 5.613156 43 H 4.950039 5.467477 7.200229 5.791711 3.496166 44 H 6.496045 4.465614 5.023388 7.292461 6.999138 45 H 6.352827 6.887206 8.609824 6.897941 4.855216 46 H 4.568592 5.174130 6.202475 4.638997 3.713059 47 H 8.297395 8.728804 10.425972 8.646552 6.869729 48 H 7.043984 7.472009 8.564451 6.993572 6.134787 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633047 6.826977 0.000000 19 C 1.381734 2.781345 7.990089 0.000000 20 C 2.750478 1.389601 8.157708 2.421299 0.000000 21 C 3.758099 4.310734 6.812259 4.515565 4.990915 22 C 6.652817 7.302868 1.365150 8.000012 8.562576 23 C 2.360181 2.382279 8.642875 1.383971 1.382926 24 C 7.907533 7.806807 1.474515 9.258137 9.173350 25 C 4.882513 4.336147 7.258620 5.549841 5.060488 26 C 9.118968 9.163349 2.508881 10.482207 10.525480 27 C 8.100455 7.582955 2.482649 9.404654 8.955325 28 C 10.311673 10.155821 3.777637 11.668596 11.532156 29 C 9.419401 8.749925 3.760812 10.707138 10.112907 30 C 10.450077 9.974536 4.269019 11.774542 11.348917 31 C 11.799202 11.195622 5.702843 13.109783 12.561113 32 H 2.730331 3.847384 4.308752 3.954205 4.807937 33 H 4.129572 4.489627 3.619921 5.458294 5.741315 34 H 2.886439 4.124124 4.769235 4.158719 5.113078 35 H 4.558255 3.852425 4.094873 5.580412 5.004167 36 H 3.371917 3.011337 5.346890 4.154586 3.853852 37 H 4.539836 4.635411 4.297732 5.500936 5.579135 38 H 4.019235 2.902828 4.940686 5.075027 4.221747 39 H 3.346577 1.082517 6.628944 3.863806 2.145902 40 H 2.150235 3.863638 8.634758 1.082349 3.406733 41 H 3.833451 2.163846 8.932699 3.394930 1.083091 42 H 3.696403 4.807751 7.076332 4.381849 5.368668 43 H 7.572322 8.342223 2.208861 8.907789 9.588273 44 H 5.766998 4.884360 7.970773 6.329740 5.514286 45 H 9.243736 9.554902 2.738300 10.607393 10.889576 46 H 7.335624 6.621362 2.669118 8.596776 7.983864 47 H 11.243933 11.186337 4.651800 12.608710 12.560776 48 H 9.755707 8.829132 4.627757 10.990540 10.160939 21 22 23 24 25 21 C 0.000000 22 C 6.877783 0.000000 23 C 5.057586 8.841442 0.000000 24 C 7.794888 2.536576 9.798861 0.000000 25 C 2.090439 7.685003 5.602177 7.940299 0.000000 26 C 8.857009 3.024697 11.097470 1.399334 9.079472 27 C 7.922714 3.767700 9.755921 1.398602 7.708778 28 C 9.882688 4.405924 12.201030 2.419729 9.891852 29 C 9.051969 4.948734 10.989662 2.419707 8.645688 30 C 9.973945 5.208871 12.155767 2.794667 9.697333 31 C 11.198572 6.619074 13.430798 4.228508 10.770513 32 H 4.946486 4.216077 4.823752 5.691128 6.037481 33 H 3.196433 3.838679 6.118602 4.634703 3.873738 34 H 2.646111 4.602966 5.098847 6.028072 4.138328 35 H 6.405441 4.860628 5.737972 4.898930 6.527627 36 H 6.158882 5.777562 4.330574 6.398326 6.582412 37 H 7.007865 4.626076 5.936665 5.362749 7.594296 38 H 3.697736 5.684373 5.121579 5.621476 3.161264 39 H 4.699179 7.294526 3.367809 7.439059 4.285029 40 H 5.021407 8.493822 2.159850 9.967277 6.293851 41 H 5.777385 9.439230 2.140006 9.853119 5.529357 42 H 1.080589 6.935151 5.160638 8.175235 3.149343 43 H 7.616455 1.079278 9.812361 2.940951 8.493896 44 H 3.134861 8.510284 6.188780 8.512277 1.080665 45 H 9.031938 2.728244 11.339632 2.159878 9.482324 46 H 7.297497 4.030386 8.850695 2.142379 6.970982 47 H 10.747665 5.066263 13.191209 3.402145 10.819052 48 H 9.357624 5.889128 11.141956 3.402305 8.718762 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420775 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452605 2.452866 1.433842 32 H 6.806900 6.140791 8.073321 7.518217 8.387595 33 H 5.729857 4.912493 6.821069 6.148248 7.004206 34 H 7.064839 6.465765 8.276907 7.770455 8.591665 35 H 6.222833 4.700816 7.164983 5.885122 7.023201 36 H 7.680202 6.374616 8.740122 7.613023 8.713981 37 H 6.504123 5.571753 7.605243 6.821281 7.746653 38 H 6.954020 5.251432 7.800900 6.323386 7.529328 39 H 8.825449 7.036140 9.710186 8.110572 9.395179 40 H 11.131881 10.222892 12.367270 11.552736 12.563510 41 H 11.230176 9.506857 12.165158 10.587599 11.875891 42 H 9.166789 8.467089 10.273016 9.652048 10.496893 43 H 2.914293 4.308186 4.247705 5.307118 5.285067 44 H 9.651607 8.130303 10.352817 8.945420 10.031664 45 H 1.083785 3.397237 2.129446 3.866892 3.382647 46 H 3.386362 1.082603 3.865984 2.145296 3.391561 47 H 2.144812 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792688 0.000000 33 H 8.322951 3.266372 0.000000 34 H 9.955341 2.609251 1.777474 0.000000 35 H 8.269989 3.056907 4.252481 4.737689 0.000000 36 H 9.998138 2.499120 4.718421 4.534237 1.773728 37 H 9.061853 2.475838 4.855535 4.874942 1.772307 38 H 8.696739 4.038326 2.602124 3.469908 3.476134 39 H 10.547037 4.309718 4.531630 4.586282 3.548056 40 H 13.925668 4.478107 6.132918 4.635867 6.449573 41 H 13.025616 5.787419 6.596936 6.114255 5.568026 42 H 11.768074 4.909027 3.577166 2.545419 6.839475 43 H 6.624418 5.149973 4.681327 5.387630 5.914980 44 H 11.007139 6.968967 4.770275 5.190431 7.125852 45 H 4.580119 6.836546 5.939459 7.089157 6.680735 46 H 4.595369 5.573787 4.416959 5.955004 3.853314 47 H 2.673004 8.950166 7.712435 9.118758 8.180560 48 H 2.673249 8.046671 6.631663 8.289360 6.106387 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979950 4.813305 0.000000 39 H 3.160088 4.704801 2.417809 0.000000 40 H 4.958621 6.145972 6.051964 4.946065 0.000000 41 H 4.520976 6.285802 4.772434 2.497970 4.292602 42 H 6.427950 7.183856 4.527291 5.369747 4.667956 43 H 6.811895 5.585111 6.680012 8.355063 9.333309 44 H 7.265406 8.341864 3.684967 4.668811 7.108442 45 H 7.984054 6.705762 7.484154 9.328899 11.167663 46 H 5.551068 4.970228 4.332400 6.017764 9.468286 47 H 9.722194 8.513493 8.833364 10.767411 13.269053 48 H 7.862567 7.240481 6.401196 8.083089 11.894664 41 42 43 44 45 41 H 0.000000 42 H 6.243869 0.000000 43 H 10.483846 7.600732 0.000000 44 H 5.794005 4.164927 9.321572 0.000000 45 H 11.664754 9.218137 2.254626 10.137032 0.000000 46 H 8.489366 7.909186 4.778105 7.366332 4.288356 47 H 13.215262 11.089551 4.697725 11.287763 2.452663 48 H 10.532398 10.049340 6.327474 8.897715 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747186 0.0627372 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4867352178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 0.000003 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2853 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1640 1445. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002898 -0.000001951 2 9 0.000000331 -0.000002024 -0.000000187 3 9 -0.000000390 0.000001183 0.000000236 4 8 -0.000000260 0.000001193 0.000000502 5 7 -0.000000108 -0.000000672 0.000002845 6 7 -0.000000345 -0.000000330 -0.000000968 7 7 -0.000000398 0.000000577 0.000003653 8 7 0.000000184 -0.000001166 0.000004760 9 7 -0.000000765 0.000001896 -0.000000464 10 6 0.000000108 -0.000000051 0.000000232 11 6 0.000000261 -0.000000285 -0.000001310 12 6 0.000000342 -0.000001184 0.000001040 13 6 -0.000000169 0.000000217 0.000000143 14 6 -0.000000135 0.000000873 -0.000002424 15 6 0.000000434 -0.000000665 -0.000001809 16 6 0.000000416 -0.000000578 -0.000000191 17 6 -0.000000434 0.000001801 0.000000417 18 6 0.000000628 -0.000001068 -0.000001319 19 6 -0.000000389 -0.000000472 -0.000000357 20 6 -0.000000360 0.000002010 0.000000511 21 6 0.000000105 -0.000001556 0.000003363 22 6 0.000000445 -0.000002334 -0.000001932 23 6 0.000000115 0.000000879 0.000000726 24 6 0.000000116 -0.000000431 -0.000001239 25 6 -0.000000084 0.000000292 0.000004408 26 6 0.000000255 -0.000001041 -0.000001790 27 6 -0.000000151 0.000001040 -0.000000859 28 6 -0.000000134 -0.000000510 -0.000001480 29 6 -0.000000338 0.000001548 -0.000000503 30 6 -0.000000232 0.000000801 -0.000000889 31 6 0.000000396 0.000001853 -0.000000884 32 1 0.000000430 -0.000001187 -0.000001657 33 1 0.000000227 -0.000001276 0.000001272 34 1 0.000000279 -0.000002184 0.000000919 35 1 -0.000000278 0.000001785 -0.000002119 36 1 -0.000000226 0.000001348 -0.000002473 37 1 0.000000029 0.000000541 -0.000003606 38 1 -0.000000284 0.000001541 0.000001555 39 1 -0.000000485 0.000002593 0.000000734 40 1 0.000000338 -0.000001302 -0.000000178 41 1 -0.000000588 0.000003080 0.000000796 42 1 0.000000303 -0.000002590 0.000003301 43 1 0.000000748 -0.000003314 -0.000001974 44 1 -0.000000482 0.000001150 0.000005488 45 1 0.000000510 -0.000002260 -0.000001827 46 1 -0.000000261 0.000001555 -0.000000638 47 1 0.000000307 -0.000001103 -0.000001563 48 1 -0.000000498 0.000002724 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005488 RMS 0.000001485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000095 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 52 DE= 1.23D-11 DEPred=-1.06D-10 R=-1.16D-01 Trust test=-1.16D-01 RLast= 2.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00125 0.00257 0.00299 0.00359 0.00543 Eigenvalues --- 0.00728 0.01010 0.01272 0.01529 0.01574 Eigenvalues --- 0.01803 0.01835 0.02019 0.02110 0.02121 Eigenvalues --- 0.02173 0.02185 0.02196 0.02215 0.02222 Eigenvalues --- 0.02229 0.02235 0.02238 0.02264 0.02273 Eigenvalues --- 0.02279 0.02304 0.02312 0.02329 0.02501 Eigenvalues --- 0.02529 0.02541 0.02863 0.02968 0.03943 Eigenvalues --- 0.04906 0.04953 0.05424 0.05587 0.05681 Eigenvalues --- 0.05734 0.05866 0.06358 0.06681 0.07322 Eigenvalues --- 0.07555 0.08178 0.08497 0.09354 0.12526 Eigenvalues --- 0.14557 0.15110 0.15273 0.15978 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16012 Eigenvalues --- 0.16039 0.16093 0.16138 0.16703 0.16970 Eigenvalues --- 0.17812 0.18966 0.20507 0.21901 0.21994 Eigenvalues --- 0.22694 0.22793 0.23223 0.23867 0.24046 Eigenvalues --- 0.24150 0.24559 0.24845 0.24873 0.25026 Eigenvalues --- 0.25083 0.25858 0.26119 0.26718 0.27245 Eigenvalues --- 0.27797 0.28569 0.29462 0.30205 0.31298 Eigenvalues --- 0.32141 0.32609 0.34139 0.34574 0.34670 Eigenvalues --- 0.34765 0.34808 0.34924 0.35014 0.35154 Eigenvalues --- 0.35513 0.35521 0.35566 0.35620 0.35632 Eigenvalues --- 0.35704 0.35758 0.35805 0.36037 0.36225 Eigenvalues --- 0.36383 0.40820 0.42213 0.42600 0.42873 Eigenvalues --- 0.43285 0.43487 0.44811 0.45750 0.46464 Eigenvalues --- 0.46809 0.47097 0.47592 0.47996 0.48181 Eigenvalues --- 0.48344 0.49343 0.49812 0.50554 0.52267 Eigenvalues --- 0.52917 0.53536 0.55302 0.56338 0.61648 Eigenvalues --- 0.63600 0.67030 1.30173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.20026235D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59713 0.40287 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 0.00000 -0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 -0.00000 0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 0.00000 -0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 -0.00000 -0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 -0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 -0.00000 -0.00000 -0.00000 1.89197 A23 1.87554 -0.00000 -0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94247 -0.00000 -0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 0.00000 0.00000 -0.00000 0.00000 2.14074 A28 2.11189 0.00000 -0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 -0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89922 -0.00000 -0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 -0.00000 0.00000 -0.00000 1.89636 A35 1.89018 -0.00000 -0.00000 0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 -0.00000 0.00000 -0.00000 1.98286 A37 2.11027 -0.00000 -0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A40 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 0.00000 0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 -0.00000 -0.00000 -0.00000 -0.00000 2.13087 A43 2.05873 -0.00000 -0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 1.99997 -0.00000 -0.00000 -0.00000 -0.00000 1.99996 A46 2.07484 -0.00000 -0.00000 -0.00000 -0.00000 2.07484 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.04485 -0.00000 -0.00000 -0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 -0.00000 -0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 0.00000 0.00000 2.12558 A51 2.06758 0.00000 0.00000 -0.00000 0.00000 2.06758 A52 2.12267 -0.00000 -0.00000 0.00000 0.00000 2.12267 A53 2.09294 0.00000 -0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 -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 0.000214 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.993857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747299 -1.743870 2.565060 2 9 0 -3.543905 -1.092362 1.743326 3 9 0 -7.012280 -1.094033 -1.394606 4 8 0 -0.864940 0.257788 -1.278732 5 7 0 -2.114307 2.041051 0.697229 6 7 0 1.541046 -1.028301 0.241962 7 7 0 -1.823919 2.732753 -0.429275 8 7 0 -3.466151 3.759455 0.714436 9 7 0 8.629782 0.991889 -1.645766 10 6 0 -1.554003 -0.222523 -0.148069 11 6 0 -0.891262 -1.574447 0.258628 12 6 0 -1.417085 0.803477 1.000043 13 6 0 -3.033845 -0.459037 -0.479761 14 6 0 -0.807078 -2.534124 -0.932198 15 6 0 0.474431 -1.400022 0.874068 16 6 0 -3.958613 -0.880195 0.471263 17 6 0 -3.520163 -0.263920 -1.771317 18 6 0 2.646791 -0.984832 1.067097 19 6 0 -5.295202 -1.101222 0.199481 20 6 0 -4.854850 -0.472624 -2.096961 21 6 0 -3.095923 2.667861 1.360308 22 6 0 2.403122 -1.339603 2.362626 23 6 0 -5.719301 -0.887636 -1.100480 24 6 0 3.942744 -0.568977 0.499853 25 6 0 -2.662256 3.750469 -0.374578 26 6 0 5.123741 -0.629200 1.248021 27 6 0 4.000736 -0.101126 -0.816900 28 6 0 6.329852 -0.228391 0.701853 29 6 0 5.202442 0.301324 -1.373838 30 6 0 6.374285 0.240282 -0.614989 31 6 0 7.622223 0.656025 -1.185701 32 1 0 -1.536919 -2.014351 1.022451 33 1 0 -0.359578 1.030071 1.142965 34 1 0 -1.830275 0.414714 1.928965 35 1 0 -0.148697 -2.126480 -1.698752 36 1 0 -1.794603 -2.698550 -1.367333 37 1 0 -0.410389 -3.498535 -0.607856 38 1 0 -1.055013 1.212072 -1.357893 39 1 0 -2.820827 0.052988 -2.534430 40 1 0 -5.976132 -1.427320 0.975028 41 1 0 -5.224490 -0.319213 -3.103398 42 1 0 -3.498391 2.302354 2.294168 43 1 0 3.089268 -1.380446 3.194718 44 1 0 -2.688752 4.508193 -1.144636 45 1 0 5.108290 -0.998769 2.266731 46 1 0 3.087337 -0.056617 -1.396341 47 1 0 7.239445 -0.279419 1.288845 48 1 0 5.237917 0.664199 -2.394535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417482 0.000000 3 F 8.735692 4.677205 0.000000 4 O 4.623926 4.258238 6.295287 0.000000 5 N 5.099334 3.599493 6.180184 2.940300 0.000000 6 N 2.557119 5.302351 8.708735 3.123349 4.794768 7 N 5.968028 4.723352 6.518838 2.786874 1.353436 8 N 7.173881 4.960322 6.370199 4.795903 2.186479 9 N 9.346067 12.807369 15.782530 9.530129 11.046529 10 C 3.869310 2.879880 5.666231 1.408512 2.480370 11 C 2.834292 3.077865 6.358526 2.391915 3.841880 12 C 3.690909 2.944493 6.375037 2.407375 1.452379 13 C 5.021831 2.367145 4.131357 2.419988 2.912267 14 C 3.907864 4.089906 6.386879 2.813931 5.029524 15 C 1.747038 4.122777 7.828880 3.029323 4.309736 16 C 5.222598 1.354674 3.584980 3.732064 3.462110 17 C 6.261442 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228449 9.968429 4.402190 5.653391 19 C 6.520796 2.334647 2.342973 4.864077 4.498859 20 C 7.398282 4.104931 2.352436 4.137920 4.651520 21 C 5.973705 3.806136 6.089274 4.213106 1.340199 22 C 1.716439 5.984296 10.140360 5.146978 5.882987 23 C 7.482395 3.586292 1.341979 4.990850 4.980456 24 C 3.982000 7.607238 11.130015 5.192373 6.598415 25 C 7.103119 5.358716 6.590324 4.030714 2.090725 26 C 4.704288 8.694133 12.429101 6.560147 7.734530 27 C 4.972033 8.028631 11.072765 4.900705 6.653965 28 C 6.077262 9.966052 13.533550 7.478243 8.743810 29 C 6.288564 9.389231 12.294181 6.068283 7.800691 30 C 6.761105 10.281444 13.475472 7.269611 8.776154 31 C 8.190988 11.675551 14.740252 8.497010 10.013178 32 H 2.769558 2.323299 6.055472 3.302971 4.109189 33 H 3.307912 3.873641 7.430312 2.591607 2.073605 34 H 3.421694 2.289599 6.338424 3.353478 2.059811 35 H 4.373704 4.944162 6.947462 2.524709 5.193521 36 H 4.778745 3.913579 5.458880 3.100332 5.179618 37 H 3.806112 4.597462 7.070048 3.842741 5.940842 38 H 5.232159 4.595929 6.388153 0.976244 2.456184 39 H 6.478041 4.487078 4.492565 2.333284 3.859428 40 H 6.916136 2.572587 2.607652 5.834664 5.198121 41 H 8.356036 5.187761 2.591623 4.761094 5.448748 42 H 5.871217 3.439417 6.122901 4.886811 2.129362 43 H 2.452216 6.796214 11.098883 6.191230 6.709790 44 H 8.040932 6.359075 7.080983 4.627117 3.131972 45 H 4.434233 8.668518 12.661860 7.058947 7.991856 46 H 4.900542 7.409700 10.152759 3.966507 5.986681 47 H 6.776526 10.823496 14.525019 8.518339 9.655427 48 H 7.110699 9.865486 12.416061 6.217319 8.093820 6 7 8 9 10 6 N 0.000000 7 N 5.091078 0.000000 8 N 6.943909 2.249248 0.000000 9 N 7.608867 10.667255 12.630977 0.000000 10 C 3.221914 2.980870 4.500708 10.364717 0.000000 11 C 2.492925 4.460385 5.940398 10.043060 1.559592 12 C 3.560988 2.435277 3.608054 10.391118 1.545828 13 C 4.666324 3.413795 4.405528 11.811221 1.534891 14 C 3.026523 5.387661 7.027889 10.099320 2.552696 15 C 1.294373 4.905196 6.494142 8.864567 2.558479 16 C 5.506429 4.292002 4.672045 12.901712 2.568706 17 C 5.500310 3.695723 4.729633 12.215317 2.549987 18 C 1.380366 6.003901 7.746012 6.860264 4.438966 19 C 6.836769 5.210039 5.218888 14.201804 3.858688 20 C 6.832776 4.716160 5.267156 13.571428 3.841396 21 C 6.034384 2.196545 1.321286 12.220372 3.606527 22 C 2.310260 6.499745 7.947661 7.763656 4.817707 23 C 7.384753 5.360199 5.474126 14.481924 4.324253 24 C 2.458788 6.709628 8.583304 5.385936 5.545635 25 C 6.394100 1.319677 1.353617 11.693409 4.130883 26 C 3.742611 7.898483 9.660810 4.826412 6.834231 27 C 2.833887 6.489047 8.544207 4.828019 5.596177 28 C 4.876886 8.748246 10.576614 3.505720 7.929538 29 C 4.217171 7.494918 9.563684 3.506777 6.886688 30 C 5.069898 8.570733 10.534996 2.591270 7.955499 31 C 6.469613 9.701267 11.670212 1.157428 9.276403 32 H 3.324955 4.972411 6.095379 10.932459 2.140340 33 H 2.942970 2.741416 4.157400 9.412070 2.159262 34 H 4.036592 3.306757 3.916436 11.069084 2.190084 35 H 2.797784 5.294344 7.174483 9.316046 2.829232 36 H 4.062773 5.511793 6.988109 11.061856 2.770416 37 H 3.260728 6.392098 7.985272 10.147209 3.500216 38 H 3.783957 1.940624 4.073978 9.691574 1.941836 39 H 5.282374 3.550583 4.970862 11.523354 2.715781 40 H 7.563370 6.043107 5.768063 15.035087 4.718910 41 H 7.580681 5.294272 5.856889 13.992302 4.713364 42 H 6.379713 3.225871 2.149358 12.819242 4.014993 43 H 3.352576 7.361463 8.691600 7.730172 5.837378 44 H 7.103986 2.100444 2.149676 11.862746 4.965932 45 H 4.101926 8.321552 9.928312 5.627722 7.128813 46 H 2.453411 5.730291 7.871848 5.646261 4.809132 47 H 5.841963 9.704107 11.456537 3.487292 8.910257 48 H 4.845878 7.616475 9.747159 3.488951 7.208541 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904516 3.077203 0.000000 15 C 1.508080 2.906735 3.876378 2.488182 0.000000 16 C 3.152117 3.094143 1.391767 3.825880 4.481557 17 C 3.570614 3.639054 1.393805 3.635764 4.923979 18 C 3.676831 4.440455 5.910911 4.280970 2.220089 19 C 4.429688 4.394152 2.446938 4.845324 5.816616 20 C 4.740553 4.799802 2.435483 4.689447 6.171573 21 C 4.906262 2.534604 3.628664 6.128217 5.434292 22 C 3.915983 4.587310 6.197998 4.752698 2.437069 23 C 5.062494 5.077511 2.789383 5.183549 6.521019 24 C 4.943356 5.555321 7.045888 5.336046 3.586066 25 C 5.647310 3.482068 4.227184 6.576377 6.158367 26 C 6.168683 6.700482 8.340288 6.599750 4.727589 27 C 5.221022 5.785531 7.051744 5.389606 4.120841 28 C 7.358859 7.821042 9.440775 7.676086 5.973972 29 C 6.581541 7.050220 8.319492 6.659515 5.504702 30 C 7.539537 7.976902 9.435055 7.705188 6.302077 31 C 8.918549 9.300984 10.737482 9.016343 7.717572 32 H 1.092618 2.820463 2.629911 2.150229 2.108304 33 H 2.801473 1.090914 3.464447 4.148499 2.583260 34 H 2.761979 1.088466 2.830897 4.234245 3.117330 35 H 2.165059 4.180544 3.548293 1.089608 2.745074 36 H 2.173335 4.243958 2.709044 1.091597 3.443628 37 H 2.164290 4.701711 4.017148 1.092084 2.717124 38 H 3.225623 2.420312 2.734868 3.778449 3.760836 39 H 3.764697 3.876368 2.128195 3.649039 4.958611 40 H 5.137196 5.075627 3.422139 5.619755 6.451411 41 H 5.626340 5.709203 3.420811 5.397543 7.033214 42 H 5.096090 2.872843 3.941543 6.406569 5.613162 43 H 4.950038 5.467480 7.200230 5.791711 3.496165 44 H 6.496048 4.465614 5.023398 7.292466 6.999136 45 H 6.352835 6.887170 8.609814 6.897974 4.855221 46 H 4.568587 5.174190 6.202495 4.638959 3.713055 47 H 8.297399 8.728779 10.425964 8.646575 6.869731 48 H 7.043979 7.472055 8.564466 6.993545 6.134784 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633049 6.826979 0.000000 19 C 1.381734 2.781346 7.990092 0.000000 20 C 2.750478 1.389601 8.157711 2.421299 0.000000 21 C 3.758103 4.310730 6.812262 4.515567 4.990910 22 C 6.652818 7.302869 1.365150 8.000014 8.562578 23 C 2.360180 2.382279 8.642878 1.383971 1.382926 24 C 7.907535 7.806808 1.474515 9.258140 9.173352 25 C 4.882523 4.336151 7.258615 5.549852 5.060493 26 C 9.118964 9.163346 2.508882 10.482205 10.525478 27 C 8.100466 7.582963 2.482649 9.404663 8.955332 28 C 10.311670 10.155818 3.777637 11.668595 11.532154 29 C 9.419411 8.749933 3.760812 10.707147 10.112913 30 C 10.450081 9.974538 4.269019 11.774546 11.348919 31 C 11.799206 11.195625 5.702844 13.109787 12.561114 32 H 2.730333 3.847390 4.308751 3.954210 4.807943 33 H 4.129571 4.489627 3.619924 5.458293 5.741314 34 H 2.886434 4.124118 4.769242 4.158713 5.113071 35 H 4.558251 3.852425 4.094879 5.580408 5.004167 36 H 3.371912 3.011342 5.346893 4.154582 3.853856 37 H 4.539834 4.635415 4.297735 5.500936 5.579140 38 H 4.019239 2.902832 4.940680 5.075032 4.221751 39 H 3.346577 1.082517 6.628945 3.863807 2.145903 40 H 2.150235 3.863638 8.634760 1.082349 3.406734 41 H 3.833451 2.163846 8.932702 3.394930 1.083091 42 H 3.696404 4.807744 7.076338 4.381846 5.368659 43 H 7.572324 8.342225 2.208861 8.907792 9.588275 44 H 5.767010 4.884367 7.970767 6.329753 5.514295 45 H 9.243728 9.554896 2.738301 10.607388 10.889573 46 H 7.335642 6.621378 2.669119 8.596791 7.983876 47 H 11.243926 11.186330 4.651800 12.608705 12.560771 48 H 9.755722 8.829143 4.627757 10.990552 10.160948 21 22 23 24 25 21 C 0.000000 22 C 6.877784 0.000000 23 C 5.057583 8.841444 0.000000 24 C 7.794892 2.536577 9.798863 0.000000 25 C 2.090439 7.684998 5.602184 7.940295 0.000000 26 C 8.856980 3.024696 11.097468 1.399334 9.079432 27 C 7.922757 3.767703 9.755928 1.398602 7.708819 28 C 9.882665 4.405924 12.201028 2.419729 9.891817 29 C 9.052011 4.948737 10.989668 2.419707 8.645727 30 C 9.973955 5.208873 12.155769 2.794667 9.697334 31 C 11.198584 6.619076 13.430801 4.228509 10.770516 32 H 4.946489 4.216074 4.823758 5.691126 6.037485 33 H 3.196432 3.838677 6.118601 4.634708 3.873736 34 H 2.646112 4.602972 5.098840 6.028081 4.138329 35 H 6.405442 4.860632 5.737970 4.898935 6.527629 36 H 6.158882 5.777563 4.330574 6.398330 6.582418 37 H 7.007868 4.626078 5.936667 5.362751 7.594300 38 H 3.697736 5.684366 5.121583 5.621471 3.161266 39 H 4.699172 7.294527 3.367809 7.439060 4.285029 40 H 5.021410 8.493823 2.159851 9.967279 6.293863 41 H 5.777377 9.439232 2.140006 9.853121 5.529359 42 H 1.080589 6.935157 5.160630 8.175243 3.149344 43 H 7.616458 1.079278 9.812363 2.940952 8.493892 44 H 3.134861 8.510276 6.188792 8.512271 1.080665 45 H 9.031882 2.728241 11.339629 2.159879 9.482256 46 H 7.297575 4.030390 8.850706 2.142379 6.971064 47 H 10.747622 5.066262 13.191205 3.402144 10.818995 48 H 9.357691 5.889131 11.141965 3.402305 8.718832 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806902 6.140787 8.073322 7.518213 8.387594 33 H 5.729834 4.912536 6.821054 6.148286 7.004218 34 H 7.064827 6.465799 8.276900 7.770487 8.591679 35 H 6.222854 4.700799 7.165001 5.885107 7.023204 36 H 7.680220 6.374601 8.740137 7.613010 8.713983 37 H 6.504150 5.571725 7.605264 6.821256 7.746652 38 H 6.953997 5.251453 7.800880 6.323405 7.529326 39 H 8.825445 7.036148 9.710182 8.110578 9.395181 40 H 11.131878 10.222900 12.367268 11.552744 12.563513 41 H 11.230175 9.506862 12.165156 10.587604 11.875892 42 H 9.166766 8.467134 10.272999 9.652092 10.496908 43 H 2.914289 4.308192 4.247704 5.307124 5.285070 44 H 9.651563 8.130343 10.352776 8.945458 10.031662 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322964 3.266368 0.000000 34 H 9.955355 2.609248 1.777474 0.000000 35 H 8.269991 3.056907 4.252486 4.737689 0.000000 36 H 9.998139 2.499120 4.718422 4.534232 1.773728 37 H 9.061851 2.475838 4.855536 4.874941 1.772307 38 H 8.696739 4.038326 2.602123 3.469906 3.476136 39 H 10.547038 4.309723 4.531630 4.586276 3.548058 40 H 13.925672 4.478110 6.132916 4.635861 6.449568 41 H 13.025617 5.787427 6.596934 6.114248 5.568027 42 H 11.768090 4.909030 3.577167 2.545421 6.839476 43 H 6.624422 5.149969 4.681327 5.387637 5.914983 44 H 11.007139 6.968972 4.770273 5.190432 7.125855 45 H 4.580119 6.836552 5.939413 7.089126 6.680771 46 H 4.595369 5.573780 4.417034 5.955059 3.853271 47 H 2.673004 8.950168 7.712405 9.118739 8.180587 48 H 2.673250 8.046665 6.631720 8.289405 6.106358 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979956 4.813306 0.000000 39 H 3.160097 4.704808 2.417811 0.000000 40 H 4.958616 6.145971 6.051969 4.946065 0.000000 41 H 4.520983 6.285809 4.772438 2.497970 4.292602 42 H 6.427948 7.183858 4.527291 5.369739 4.667954 43 H 6.811895 5.585112 6.680007 8.355064 9.333311 44 H 7.265414 8.341869 3.684969 4.668814 7.108457 45 H 7.984086 6.705812 7.484118 9.328893 11.167658 46 H 5.551036 4.970172 4.332449 6.017779 9.468300 47 H 9.722217 8.513527 8.833335 10.767404 13.269048 48 H 7.862542 7.240438 6.401231 8.083100 11.894676 41 42 43 44 45 41 H 0.000000 42 H 6.243857 0.000000 43 H 10.483848 7.600741 0.000000 44 H 5.794012 4.164927 9.321566 0.000000 45 H 11.664752 9.218087 2.254615 10.136959 0.000000 46 H 8.489374 7.909262 4.778112 7.366414 4.288357 47 H 13.215259 11.089515 4.697721 11.287699 2.452661 48 H 10.532405 10.049406 6.327481 8.897788 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747183 0.0627371 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4861158077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3679. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1317 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3679. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3159 599. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000586 -0.000002700 -0.000001832 2 9 0.000000385 -0.000002043 -0.000000290 3 9 -0.000000218 0.000001182 0.000000303 4 8 -0.000000186 0.000001322 0.000000598 5 7 0.000000127 -0.000000781 0.000002694 6 7 -0.000000049 -0.000000207 -0.000001251 7 7 -0.000000184 0.000000352 0.000003520 8 7 -0.000000040 -0.000001019 0.000004842 9 7 -0.000000421 0.000002039 -0.000000552 10 6 -0.000000075 0.000000094 0.000000087 11 6 0.000000141 -0.000000410 -0.000001416 12 6 0.000000174 -0.000001128 0.000001260 13 6 -0.000000107 0.000000303 0.000000276 14 6 -0.000000114 0.000000945 -0.000002404 15 6 0.000000293 -0.000000889 -0.000001636 16 6 0.000000138 -0.000000624 -0.000000287 17 6 -0.000000325 0.000001721 0.000000541 18 6 0.000000347 -0.000001029 -0.000001409 19 6 0.000000088 -0.000000456 -0.000000036 20 6 -0.000000356 0.000002028 0.000000532 21 6 0.000000077 -0.000001579 0.000003468 22 6 0.000000493 -0.000002467 -0.000001877 23 6 -0.000000223 0.000000896 0.000000387 24 6 0.000000111 -0.000000406 -0.000001286 25 6 -0.000000177 0.000000302 0.000004543 26 6 0.000000256 -0.000001100 -0.000001595 27 6 -0.000000134 0.000001000 -0.000000853 28 6 0.000000141 -0.000000510 -0.000001412 29 6 -0.000000359 0.000001630 -0.000000630 30 6 -0.000000167 0.000000846 -0.000000878 31 6 -0.000000127 0.000001619 -0.000000754 32 1 0.000000291 -0.000001146 -0.000001733 33 1 0.000000191 -0.000001279 0.000001235 34 1 0.000000375 -0.000002106 0.000000896 35 1 -0.000000251 0.000001785 -0.000002153 36 1 -0.000000164 0.000001362 -0.000002432 37 1 0.000000024 0.000000599 -0.000003564 38 1 -0.000000357 0.000001359 0.000001571 39 1 -0.000000523 0.000002571 0.000000709 40 1 0.000000256 -0.000001296 -0.000000236 41 1 -0.000000605 0.000003075 0.000000778 42 1 0.000000383 -0.000002606 0.000003239 43 1 0.000000699 -0.000003328 -0.000001984 44 1 -0.000000422 0.000001102 0.000005447 45 1 0.000000503 -0.000002245 -0.000001967 46 1 -0.000000264 0.000001598 -0.000000577 47 1 0.000000271 -0.000001118 -0.000001632 48 1 -0.000000499 0.000002743 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005447 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000031 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 53 DE= 4.09D-12 DEPred=-3.99D-11 R=-1.02D-01 Trust test=-1.02D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00125 0.00274 0.00303 0.00391 0.00528 Eigenvalues --- 0.00690 0.01012 0.01282 0.01532 0.01575 Eigenvalues --- 0.01803 0.01834 0.02021 0.02112 0.02122 Eigenvalues --- 0.02173 0.02185 0.02198 0.02214 0.02221 Eigenvalues --- 0.02229 0.02235 0.02238 0.02262 0.02270 Eigenvalues --- 0.02278 0.02304 0.02312 0.02328 0.02506 Eigenvalues --- 0.02527 0.02541 0.02844 0.02965 0.03936 Eigenvalues --- 0.04911 0.04965 0.05420 0.05587 0.05678 Eigenvalues --- 0.05736 0.05867 0.06362 0.06688 0.07318 Eigenvalues --- 0.07561 0.08163 0.08514 0.09367 0.12485 Eigenvalues --- 0.14563 0.15130 0.15236 0.15977 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16012 Eigenvalues --- 0.16034 0.16088 0.16134 0.16696 0.16950 Eigenvalues --- 0.17821 0.19088 0.20536 0.21888 0.22012 Eigenvalues --- 0.22686 0.22843 0.23139 0.23830 0.24041 Eigenvalues --- 0.24140 0.24556 0.24849 0.24872 0.25023 Eigenvalues --- 0.25101 0.25855 0.26134 0.26737 0.27262 Eigenvalues --- 0.27688 0.28601 0.29455 0.30138 0.31394 Eigenvalues --- 0.32183 0.32615 0.33931 0.34571 0.34668 Eigenvalues --- 0.34759 0.34808 0.34896 0.34981 0.35145 Eigenvalues --- 0.35515 0.35524 0.35572 0.35608 0.35629 Eigenvalues --- 0.35696 0.35745 0.35803 0.36015 0.36224 Eigenvalues --- 0.36346 0.40641 0.42204 0.42731 0.42874 Eigenvalues --- 0.43284 0.43385 0.44859 0.45787 0.46364 Eigenvalues --- 0.46805 0.47097 0.47538 0.47941 0.48146 Eigenvalues --- 0.48306 0.49343 0.49771 0.50487 0.52246 Eigenvalues --- 0.52948 0.53550 0.55231 0.56359 0.61493 Eigenvalues --- 0.63522 0.67050 1.29896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.08184771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24994482D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.87882 A3 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A20 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 -0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 0.00000 0.00000 1.94246 A26 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 -0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 3.13727 D120 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.257913D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743847 2.565068 2 9 0 -3.543916 -1.092366 1.743319 3 9 0 -7.012266 -1.094045 -1.394642 4 8 0 -0.864934 0.257812 -1.278712 5 7 0 -2.114327 2.041054 0.697253 6 7 0 1.541050 -1.028290 0.241966 7 7 0 -1.823930 2.732771 -0.429240 8 7 0 -3.466201 3.759435 0.714450 9 7 0 8.629795 0.991836 -1.645797 10 6 0 -1.554003 -0.222510 -0.148058 11 6 0 -0.891258 -1.574434 0.258636 12 6 0 -1.417097 0.803483 1.000062 13 6 0 -3.033842 -0.459030 -0.479762 14 6 0 -0.807073 -2.534109 -0.932192 15 6 0 0.474435 -1.400006 0.874074 16 6 0 -3.958615 -0.880197 0.471252 17 6 0 -3.520150 -0.263910 -1.771321 18 6 0 2.646798 -0.984821 1.067098 19 6 0 -5.295201 -1.101230 0.199459 20 6 0 -4.854833 -0.472621 -2.096977 21 6 0 -3.095966 2.667841 1.360318 22 6 0 2.403129 -1.339587 2.362629 23 6 0 -5.719290 -0.887641 -1.100504 24 6 0 3.942751 -0.568977 0.499849 25 6 0 -2.662285 3.750473 -0.374549 26 6 0 5.123745 -0.629175 1.248023 27 6 0 4.000747 -0.101161 -0.816917 28 6 0 6.329858 -0.228380 0.701849 29 6 0 5.202454 0.301276 -1.373861 30 6 0 6.374295 0.240256 -0.615006 31 6 0 7.622235 0.655985 -1.185725 32 1 0 -1.536913 -2.014340 1.022459 33 1 0 -0.359592 1.030084 1.142989 34 1 0 -1.830289 0.414712 1.928980 35 1 0 -0.148696 -2.126459 -1.698747 36 1 0 -1.794599 -2.698539 -1.367324 37 1 0 -0.410377 -3.498518 -0.607853 38 1 0 -1.055012 1.212095 -1.357870 39 1 0 -2.820810 0.053005 -2.534427 40 1 0 -5.976135 -1.427335 0.975000 41 1 0 -5.224466 -0.319207 -3.103417 42 1 0 -3.498446 2.302318 2.294168 43 1 0 3.089276 -1.380432 3.194720 44 1 0 -2.688779 4.508205 -1.144599 45 1 0 5.108292 -0.998715 2.266744 46 1 0 3.087351 -0.056669 -1.396363 47 1 0 7.239448 -0.279391 1.288845 48 1 0 5.237933 0.664123 -2.394568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417497 0.000000 3 F 8.735702 4.677205 0.000000 4 O 4.623916 4.258239 6.295287 0.000000 5 N 5.099328 3.599487 6.180184 2.940301 0.000000 6 N 2.557119 5.302363 8.708733 3.123345 4.794783 7 N 5.968018 4.723351 6.518846 2.786880 1.353436 8 N 7.173879 4.960301 6.370174 4.795899 2.186479 9 N 9.346068 12.807390 15.782523 9.530132 11.046578 10 C 3.869307 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077868 6.358525 2.391915 3.841879 12 C 3.690904 2.944492 6.375039 2.407375 1.452379 13 C 5.021833 2.367145 4.131357 2.419988 2.912266 14 C 3.907867 4.089901 6.386866 2.813938 5.029524 15 C 1.747039 4.122788 7.828881 3.029317 4.309739 16 C 5.222608 1.354674 3.584979 3.732063 3.462106 17 C 6.261442 3.611038 3.609139 2.750459 3.658286 18 C 2.535371 6.228465 9.968430 4.402184 5.653407 19 C 6.520808 2.334647 2.342973 4.864077 4.498856 20 C 7.398285 4.104930 2.352436 4.137920 4.651521 21 C 5.973705 3.806114 6.089252 4.213101 1.340199 22 C 1.716439 5.984314 10.140367 5.146969 5.882995 23 C 7.482403 3.586292 1.341978 4.990850 4.980456 24 C 3.982000 7.607256 11.130013 5.192370 6.598441 25 C 7.103112 5.358706 6.590316 4.030714 2.090724 26 C 4.704289 8.694149 12.429101 6.560139 7.734544 27 C 4.972034 8.028651 11.072761 4.900711 6.654015 28 C 6.077263 9.966070 13.533548 7.478238 8.743833 29 C 6.288565 9.389252 12.294175 6.068290 7.800745 30 C 6.761106 10.281464 13.475467 7.269612 8.776195 31 C 8.190989 11.675571 14.740246 8.497013 10.013224 32 H 2.769559 2.323303 6.055478 3.302971 4.109183 33 H 3.307903 3.873643 7.430313 2.591604 2.073604 34 H 3.421692 2.289601 6.338430 3.353478 2.059810 35 H 4.373709 4.944157 6.947442 2.524713 5.193524 36 H 4.778746 3.913566 5.458864 3.100345 5.179618 37 H 3.806117 4.597460 7.070039 3.842745 5.940842 38 H 5.232149 4.595928 6.388153 0.976243 2.456186 39 H 6.478038 4.487078 4.492565 2.333284 3.859431 40 H 6.916151 2.572587 2.607652 5.834664 5.198117 41 H 8.356037 5.187761 2.591623 4.761094 5.448751 42 H 5.871221 3.439387 6.122869 4.886804 2.129362 43 H 2.452216 6.796234 11.098892 6.191221 6.709799 44 H 8.040924 6.359066 7.080978 4.627119 3.131971 45 H 4.434233 8.668533 12.661862 7.058934 7.991854 46 H 4.900542 7.409721 10.152753 3.966522 5.986745 47 H 6.776526 10.823513 14.525017 8.518331 9.655442 48 H 7.110699 9.865507 12.416053 6.217331 8.093888 6 7 8 9 10 6 N 0.000000 7 N 5.091090 0.000000 8 N 6.943927 2.249249 0.000000 9 N 7.608867 10.667297 12.631052 0.000000 10 C 3.221918 2.980874 4.500701 10.364728 0.000000 11 C 2.492925 4.460388 5.940392 10.043059 1.559592 12 C 3.561003 2.435276 3.608054 10.391154 1.545828 13 C 4.666324 3.413801 4.405511 11.811226 1.534891 14 C 3.026519 5.387669 7.027879 10.099306 2.552696 15 C 1.294373 4.905197 6.494146 8.864567 2.558479 16 C 5.506434 4.292004 4.672023 12.901723 2.568706 17 C 5.500304 3.695733 4.729617 12.215310 2.549987 18 C 1.380366 6.003909 7.746036 6.860264 4.438969 19 C 6.836772 5.210043 5.218863 14.201809 3.858688 20 C 6.832770 4.716170 5.267135 13.571418 3.841395 21 C 6.034403 2.196545 1.321286 12.220441 3.606519 22 C 2.310260 6.499743 7.947676 7.763657 4.817708 23 C 7.384751 5.360206 5.474101 14.481920 4.324253 24 C 2.458788 6.709647 8.583343 5.385936 5.545641 25 C 6.394114 1.319677 1.353617 11.693469 4.130881 26 C 3.742612 7.898487 9.660837 4.826412 6.834233 27 C 2.833886 6.489093 8.544272 4.828019 5.596190 28 C 4.876887 8.748259 10.576653 3.505721 7.929542 29 C 4.217170 7.494968 9.563759 3.506777 6.886702 30 C 5.069898 8.570766 10.535057 2.591270 7.955508 31 C 6.469613 9.701306 11.670282 1.157428 9.276414 32 H 3.324954 4.972411 6.095367 10.932457 2.140340 33 H 2.942990 2.741411 4.157406 9.412113 2.159262 34 H 4.036608 3.306757 3.916435 11.069121 2.190085 35 H 2.797782 5.294353 7.174476 9.316033 2.829231 36 H 4.062770 5.511805 6.988095 11.061844 2.770418 37 H 3.260719 6.392104 7.985263 10.147183 3.500217 38 H 3.783958 1.940630 4.073976 9.691589 1.941836 39 H 5.282365 3.550595 4.970850 11.523342 2.715781 40 H 7.563376 6.043110 5.768036 15.035097 4.718910 41 H 7.580672 5.294283 5.856870 13.992284 4.713363 42 H 6.379734 3.225871 2.149358 12.819317 4.014981 43 H 3.352576 7.361462 8.691620 7.730175 5.837378 44 H 7.103999 2.100444 2.149675 11.862806 4.965931 45 H 4.101928 8.321540 9.928320 5.627722 7.128810 46 H 2.453408 5.730356 7.871926 5.646261 4.809151 47 H 5.841964 9.704110 11.456569 3.487292 8.910259 48 H 4.845876 7.616543 9.747250 3.488952 7.208559 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529364 0.000000 14 C 1.531710 3.904517 3.077197 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391766 3.825872 4.481562 17 C 3.570612 3.639055 1.393805 3.635757 4.923976 18 C 3.676831 4.440470 5.910913 4.280966 2.220089 19 C 4.429688 4.394153 2.446938 4.845313 5.816620 20 C 4.740552 4.799804 2.435483 4.689437 6.171571 21 C 4.906255 2.534603 3.628647 6.128206 5.434297 22 C 3.915983 4.587316 6.198001 4.752696 2.437069 23 C 5.062493 5.077513 2.789384 5.183537 6.521020 24 C 4.943356 5.555343 7.045891 5.336039 3.586066 25 C 5.647308 3.482068 4.227179 6.576377 6.158369 26 C 6.168684 6.700494 8.340289 6.599751 4.727589 27 C 5.221021 5.785571 7.051750 5.389588 4.120840 28 C 7.358859 7.821061 9.440777 7.676083 5.973972 29 C 6.581539 7.050262 8.319498 6.659496 5.504701 30 C 7.539536 7.976934 9.435059 7.705177 6.302076 31 C 8.918548 9.301019 10.737486 9.016330 7.717572 32 H 1.092618 2.820458 2.629915 2.150229 2.108304 33 H 2.801475 1.090914 3.464447 4.148504 2.583264 34 H 2.761979 1.088466 2.830901 4.234243 3.117336 35 H 2.165059 4.180548 3.548283 1.089608 2.745075 36 H 2.173335 4.243959 2.709038 1.091597 3.443627 37 H 2.164290 4.701711 4.017145 1.092084 2.717122 38 H 3.225624 2.420313 2.734867 3.778454 3.760832 39 H 3.764695 3.876369 2.128195 3.649035 4.958605 40 H 5.137197 5.075628 3.422139 5.619745 6.451418 41 H 5.626338 5.709205 3.420811 5.397533 7.033209 42 H 5.096079 2.872842 3.941520 6.406551 5.613167 43 H 4.950038 5.467487 7.200234 5.791710 3.496165 44 H 6.496048 4.465614 5.023395 7.292469 6.999137 45 H 6.352838 6.887170 8.609814 6.897983 4.855223 46 H 4.568583 5.174241 6.202503 4.638933 3.713053 47 H 8.297400 8.728791 10.425964 8.646575 6.869732 48 H 7.043976 7.472106 8.564473 6.993520 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633057 6.826974 0.000000 19 C 1.381734 2.781346 7.990099 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758081 4.310715 6.812287 4.515543 4.990892 22 C 6.652829 7.302867 1.365149 8.000025 8.562577 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907544 7.806803 1.474515 9.258147 9.173346 25 C 4.882515 4.336147 7.258630 5.549842 5.060488 26 C 9.118972 9.163339 2.508882 10.482211 10.525472 27 C 8.100476 7.582959 2.482649 9.404669 8.955324 28 C 10.311678 10.155810 3.777637 11.668601 11.532146 29 C 9.419422 8.749927 3.760812 10.707152 10.112904 30 C 10.450091 9.974532 4.269019 11.774552 11.348910 31 C 11.799216 11.195618 5.702844 13.109793 12.561105 32 H 2.730339 3.847394 4.308751 3.954216 4.807949 33 H 4.129572 4.489627 3.619942 5.458295 5.741314 34 H 2.886439 4.124122 4.769260 4.158718 5.113077 35 H 4.558239 3.852409 4.094878 5.580393 5.004147 36 H 3.371898 3.011339 5.346891 4.154566 3.853847 37 H 4.539831 4.635411 4.297726 5.500931 5.579133 38 H 4.019238 2.902832 4.940679 5.075031 4.221751 39 H 3.346577 1.082517 6.628937 3.863807 2.145902 40 H 2.150235 3.863638 8.634771 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696373 4.807722 7.076369 4.381812 5.368633 43 H 7.572336 8.342224 2.208861 8.907805 9.588276 44 H 5.767003 4.884366 7.970779 6.329746 5.514293 45 H 9.243735 9.554890 2.738302 10.607395 10.889568 46 H 7.335653 6.621375 2.669118 8.596797 7.983869 47 H 11.243933 11.186322 4.651800 12.608711 12.560763 48 H 9.755733 8.829139 4.627757 10.990557 10.160938 21 22 23 24 25 21 C 0.000000 22 C 6.877802 0.000000 23 C 5.057561 8.841450 0.000000 24 C 7.794930 2.536577 9.798863 0.000000 25 C 2.090439 7.685003 5.602177 7.940323 0.000000 26 C 8.857008 3.024695 11.097468 1.399334 9.079445 27 C 7.922819 3.767704 9.755926 1.398602 7.708876 28 C 9.882704 4.405924 12.201027 2.419729 9.891842 29 C 9.052080 4.948738 10.989665 2.419707 8.645791 30 C 9.974013 5.208874 12.155766 2.794668 9.697382 31 C 11.198649 6.619077 13.430797 4.228509 10.770571 32 H 4.946475 4.216074 4.823764 5.691126 6.037479 33 H 3.196439 3.838684 6.118602 4.634737 3.873736 34 H 2.646111 4.602982 5.098845 6.028105 4.138328 35 H 6.405435 4.860634 5.737951 4.898931 6.527630 36 H 6.158866 5.777562 4.330559 6.398325 6.582419 37 H 7.007858 4.626075 5.936660 5.362737 7.594299 38 H 3.697734 5.684359 5.121583 5.621475 3.161267 39 H 4.699161 7.294519 3.367809 7.439049 4.285028 40 H 5.021385 8.493838 2.159851 9.967289 6.293852 41 H 5.777361 9.439229 2.140006 9.853110 5.529357 42 H 1.080589 6.935182 5.160599 8.175287 3.149344 43 H 7.616480 1.079278 9.812371 2.940953 8.493899 44 H 3.134861 8.510279 6.188787 8.512296 1.080665 45 H 9.031893 2.728240 11.339631 2.159879 9.482251 46 H 7.297647 4.030391 8.850704 2.142379 6.971136 47 H 10.747654 5.066262 13.191203 3.402144 10.819011 48 H 9.357774 5.889133 11.141961 3.402306 8.718915 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140785 8.073322 7.518211 8.387592 33 H 5.729849 4.912586 6.821076 6.148338 7.004257 34 H 7.064842 6.465837 8.276920 7.770528 8.591711 35 H 6.222857 4.700781 7.165000 5.885088 7.023194 36 H 7.680221 6.374587 8.740135 7.612994 8.713973 37 H 6.504146 5.571693 7.605254 6.821223 7.746629 38 H 6.953992 5.251473 7.800879 6.323427 7.529338 39 H 8.825432 7.036138 9.710169 8.110568 9.395169 40 H 11.131889 10.222909 12.367278 11.552753 12.563523 41 H 11.230164 9.506849 12.165142 10.587588 11.875876 42 H 9.166801 8.467198 10.273045 9.652163 10.496971 43 H 2.914289 4.308195 4.247705 5.307127 5.285072 44 H 9.651573 8.130399 10.352798 8.945522 10.031708 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323006 3.266363 0.000000 34 H 9.955391 2.609241 1.777474 0.000000 35 H 8.269979 3.056907 4.252494 4.737690 0.000000 36 H 9.998128 2.499119 4.718426 4.534228 1.773728 37 H 9.061826 2.475840 4.855539 4.874940 1.772307 38 H 8.696753 4.038326 2.602121 3.469907 3.476140 39 H 10.547026 4.309727 4.531629 4.586280 3.548044 40 H 13.925682 4.478116 6.132918 4.635866 6.449553 41 H 13.025600 5.787432 6.596934 6.114253 5.568006 42 H 11.768160 4.909010 3.577176 2.545420 6.839463 43 H 6.624425 5.149969 4.681333 5.387649 5.914984 44 H 11.007193 6.968969 4.770272 5.190431 7.125859 45 H 4.580119 6.836555 5.939412 7.089130 6.680782 46 H 4.595369 5.573777 4.417098 5.955105 3.853241 47 H 2.673005 8.950169 7.712419 9.118754 8.180590 48 H 2.673250 8.046662 6.631781 8.289453 6.106331 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979967 4.813310 0.000000 39 H 3.160101 4.704805 2.417812 0.000000 40 H 4.958597 6.145965 6.051968 4.946065 0.000000 41 H 4.520976 6.285802 4.772438 2.497970 4.292602 42 H 6.427922 7.183842 4.527287 5.369723 4.667917 43 H 6.811893 5.585107 6.680000 8.355057 9.333329 44 H 7.265419 8.341871 3.684972 4.668817 7.108448 45 H 7.984094 6.705821 7.484105 9.328881 11.167669 46 H 5.551014 4.970128 4.332484 6.017772 9.468308 47 H 9.722218 8.513523 8.833329 10.767390 13.269058 48 H 7.862520 7.240396 6.401264 8.083090 11.894683 41 42 43 44 45 41 H 0.000000 42 H 6.243833 0.000000 43 H 10.483846 7.600771 0.000000 44 H 5.794012 4.164927 9.321569 0.000000 45 H 11.664744 9.218107 2.254611 10.136950 0.000000 46 H 8.489361 7.909333 4.778116 7.366487 4.288357 47 H 13.215245 11.089556 4.697720 11.287711 2.452660 48 H 10.532387 10.049489 6.327485 8.897873 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747186 0.0627368 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4856316911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 -0.000000 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3207 645. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2254. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3402 3186. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002788 -0.000002010 2 9 0.000000402 -0.000001982 -0.000000500 3 9 -0.000000236 0.000001193 0.000000337 4 8 -0.000000263 0.000001282 0.000000471 5 7 0.000000115 -0.000000885 0.000002535 6 7 0.000000121 -0.000000222 -0.000001242 7 7 -0.000000342 0.000000363 0.000003211 8 7 0.000000068 -0.000000765 0.000004728 9 7 -0.000000265 0.000002148 -0.000000598 10 6 0.000000048 0.000000043 0.000000253 11 6 0.000000120 -0.000000253 -0.000001358 12 6 0.000000158 -0.000001165 0.000001228 13 6 -0.000000002 0.000000448 0.000000120 14 6 -0.000000046 0.000000910 -0.000002467 15 6 0.000000312 -0.000000971 -0.000001470 16 6 0.000000142 -0.000000784 0.000000375 17 6 -0.000000439 0.000001739 0.000000360 18 6 0.000000154 -0.000001096 -0.000001633 19 6 -0.000000000 -0.000000433 -0.000000092 20 6 -0.000000462 0.000002002 0.000000606 21 6 0.000000177 -0.000001626 0.000003709 22 6 0.000000585 -0.000002400 -0.000001724 23 6 -0.000000102 0.000000964 0.000000158 24 6 0.000000146 -0.000000411 -0.000001272 25 6 -0.000000181 0.000000156 0.000004690 26 6 0.000000311 -0.000001191 -0.000001606 27 6 -0.000000180 0.000001052 -0.000000816 28 6 0.000000153 -0.000000518 -0.000001482 29 6 -0.000000153 0.000001690 -0.000000538 30 6 -0.000000025 0.000000955 -0.000000997 31 6 -0.000000579 0.000001411 -0.000000587 32 1 0.000000239 -0.000001170 -0.000001756 33 1 0.000000165 -0.000001236 0.000001275 34 1 0.000000327 -0.000002212 0.000000925 35 1 -0.000000249 0.000001794 -0.000002138 36 1 -0.000000175 0.000001367 -0.000002423 37 1 0.000000008 0.000000631 -0.000003547 38 1 -0.000000311 0.000001435 0.000001627 39 1 -0.000000482 0.000002548 0.000000721 40 1 0.000000262 -0.000001298 -0.000000226 41 1 -0.000000592 0.000003076 0.000000819 42 1 0.000000334 -0.000002602 0.000003315 43 1 0.000000709 -0.000003272 -0.000001974 44 1 -0.000000408 0.000001079 0.000005430 45 1 0.000000482 -0.000002253 -0.000002007 46 1 -0.000000282 0.000001605 -0.000000570 47 1 0.000000258 -0.000001120 -0.000001646 48 1 -0.000000526 0.000002763 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005430 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000066 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 54 DE= 1.27D-11 DEPred=-9.26D-12 R=-1.38D+00 Trust test=-1.38D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00130 0.00295 0.00320 0.00419 0.00545 Eigenvalues --- 0.00705 0.01011 0.01250 0.01529 0.01573 Eigenvalues --- 0.01813 0.01841 0.02025 0.02114 0.02125 Eigenvalues --- 0.02173 0.02185 0.02201 0.02215 0.02221 Eigenvalues --- 0.02229 0.02237 0.02239 0.02261 0.02270 Eigenvalues --- 0.02279 0.02303 0.02312 0.02328 0.02506 Eigenvalues --- 0.02526 0.02542 0.02847 0.02959 0.03932 Eigenvalues --- 0.04890 0.04942 0.05411 0.05583 0.05676 Eigenvalues --- 0.05730 0.05870 0.06360 0.06667 0.07317 Eigenvalues --- 0.07555 0.08171 0.08481 0.09360 0.12416 Eigenvalues --- 0.14522 0.15056 0.15195 0.15977 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16012 Eigenvalues --- 0.16032 0.16089 0.16133 0.16693 0.16947 Eigenvalues --- 0.17800 0.19057 0.20604 0.21853 0.21994 Eigenvalues --- 0.22675 0.22798 0.23138 0.23800 0.24028 Eigenvalues --- 0.24144 0.24574 0.24848 0.24875 0.25018 Eigenvalues --- 0.25078 0.25858 0.26130 0.26745 0.27242 Eigenvalues --- 0.27721 0.28581 0.29453 0.30101 0.31264 Eigenvalues --- 0.32148 0.32577 0.33962 0.34569 0.34647 Eigenvalues --- 0.34738 0.34804 0.34906 0.34986 0.35147 Eigenvalues --- 0.35511 0.35524 0.35549 0.35599 0.35627 Eigenvalues --- 0.35695 0.35746 0.35803 0.36014 0.36216 Eigenvalues --- 0.36333 0.40620 0.42203 0.42648 0.42847 Eigenvalues --- 0.43288 0.43302 0.44717 0.45765 0.46331 Eigenvalues --- 0.46781 0.47101 0.47528 0.47924 0.48155 Eigenvalues --- 0.48305 0.49303 0.49735 0.50511 0.52096 Eigenvalues --- 0.52924 0.53451 0.55167 0.56358 0.61511 Eigenvalues --- 0.63483 0.66842 1.29771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.03715757D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29764320D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A20 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 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A40 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 -0.00000 0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 -0.00000 0.00000 0.00000 0.00000 2.13087 A43 2.05873 -0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 0.00000 0.00000 0.00000 0.00000 1.99997 A46 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11276 -0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 0.00000 0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A54 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A55 2.14383 0.00000 0.00000 -0.00000 -0.00000 2.14383 A56 2.21122 0.00000 0.00000 0.00000 0.00000 2.21122 A57 1.92338 -0.00000 0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 0.00000 0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 -0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 0.00000 0.00000 -0.00000 -0.00000 2.13127 A63 2.12227 -0.00000 0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A67 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 -0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A75 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09935 A77 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A78 2.09070 0.00000 0.00000 -0.00000 -0.00000 2.09070 A79 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A80 2.09274 0.00000 0.00000 -0.00000 -0.00000 2.09274 A81 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D2 3.12154 0.00000 0.00000 0.00000 0.00000 3.12154 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.13165 -0.00000 0.00000 -0.00001 -0.00001 3.13164 D5 -2.81277 0.00000 0.00000 -0.00001 -0.00001 -2.81278 D6 -0.73142 0.00000 0.00000 -0.00001 -0.00001 -0.73143 D7 1.38945 -0.00000 0.00000 -0.00001 -0.00001 1.38944 D8 3.11485 0.00000 0.00000 0.00000 0.00000 3.11486 D9 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D10 -0.98063 0.00000 0.00000 0.00001 0.00001 -0.98061 D11 1.10873 0.00000 0.00000 0.00001 0.00001 1.10875 D12 -3.11479 0.00000 0.00000 0.00001 0.00001 -3.11477 D13 2.12782 0.00000 0.00000 0.00002 0.00002 2.12784 D14 -2.06600 0.00000 0.00000 0.00002 0.00002 -2.06598 D15 -0.00634 0.00000 0.00000 0.00002 0.00002 -0.00632 D16 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D18 -3.11583 -0.00000 0.00000 -0.00000 -0.00000 -3.11583 D19 0.03123 0.00000 0.00000 -0.00001 -0.00001 0.03123 D20 -0.00661 -0.00000 0.00000 0.00000 0.00000 -0.00660 D21 -3.12021 -0.00000 0.00000 -0.00000 -0.00000 -3.12021 D22 0.00308 0.00000 0.00000 -0.00000 -0.00000 0.00308 D23 -3.13378 0.00000 0.00000 0.00001 0.00001 -3.13377 D24 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D25 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D26 0.00675 0.00000 0.00000 -0.00000 -0.00000 0.00675 D27 -3.14058 -0.00000 0.00000 0.00000 0.00000 -3.14058 D28 -0.00711 -0.00000 0.00000 0.00000 0.00000 -0.00711 D29 3.13782 -0.00000 0.00000 -0.00000 -0.00000 3.13782 D30 -0.91078 0.00000 0.00000 0.00001 0.00001 -0.91077 D31 1.25731 0.00000 0.00000 0.00001 0.00001 1.25732 D32 -2.97767 0.00000 0.00000 0.00001 0.00001 -2.97766 D33 -2.98016 0.00000 0.00000 0.00001 0.00001 -2.98015 D34 -0.81207 0.00000 0.00000 0.00001 0.00001 -0.81206 D35 1.23613 0.00000 0.00000 0.00001 0.00001 1.23614 D36 1.18263 0.00000 0.00000 0.00001 0.00001 1.18265 D37 -2.93246 0.00000 0.00000 0.00001 0.00001 -2.93245 D38 -0.88426 0.00000 0.00000 0.00001 0.00001 -0.88425 D39 1.16944 -0.00000 0.00000 0.00000 0.00000 1.16944 D40 -0.91659 0.00000 0.00000 0.00000 0.00000 -0.91659 D41 -3.01852 0.00000 0.00000 0.00000 0.00000 -3.01852 D42 -3.06352 -0.00000 0.00000 0.00000 0.00000 -3.06351 D43 1.13364 -0.00000 0.00000 0.00000 0.00000 1.13364 D44 -0.96829 -0.00000 0.00000 0.00000 0.00000 -0.96829 D45 -0.95309 -0.00000 0.00000 -0.00000 -0.00000 -0.95309 D46 -3.03912 0.00000 0.00000 0.00000 0.00000 -3.03912 D47 1.14213 0.00000 0.00000 0.00000 0.00000 1.14213 D48 -3.09324 0.00000 0.00000 0.00000 0.00000 -3.09323 D49 0.05333 0.00000 0.00000 0.00000 0.00000 0.05334 D50 1.13171 0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00490 0.00000 0.00000 0.00000 0.00000 -2.00490 D52 -0.98601 -0.00000 0.00000 0.00000 0.00000 -0.98601 D53 2.16056 -0.00000 0.00000 0.00000 0.00000 2.16057 D54 1.12514 0.00000 0.00000 0.00000 0.00000 1.12515 D55 -0.97777 -0.00000 0.00000 0.00000 0.00000 -0.97777 D56 -3.06705 0.00000 0.00000 0.00000 0.00000 -3.06705 D57 -1.07359 -0.00000 0.00000 0.00000 0.00000 -1.07358 D58 3.10669 -0.00000 0.00000 0.00000 0.00000 3.10669 D59 1.01741 -0.00000 0.00000 0.00000 0.00000 1.01741 D60 -3.11878 0.00000 0.00000 0.00000 0.00000 -3.11878 D61 1.06149 0.00000 0.00000 0.00000 0.00000 1.06149 D62 -1.02779 0.00000 0.00000 0.00000 0.00000 -1.02779 D63 1.94485 0.00000 0.00000 0.00001 0.00001 1.94486 D64 -1.22663 0.00000 0.00000 0.00002 0.00002 -1.22662 D65 -2.15642 0.00000 0.00000 0.00001 0.00001 -2.15641 D66 0.95528 0.00000 0.00000 0.00002 0.00002 0.95530 D67 -0.09337 0.00000 0.00000 0.00001 0.00001 -0.09336 D68 3.01833 0.00000 0.00000 0.00002 0.00002 3.01835 D69 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D70 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D71 3.13669 0.00000 0.00000 -0.00000 -0.00000 3.13669 D72 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D73 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14037 D74 0.00708 0.00000 0.00000 -0.00000 -0.00000 0.00708 D75 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D76 -3.12984 0.00000 0.00000 0.00000 0.00000 -3.12983 D77 -3.13914 -0.00000 0.00000 0.00000 0.00000 -3.13914 D78 0.00262 -0.00000 0.00000 0.00000 0.00000 0.00262 D79 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D81 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D83 3.13258 -0.00000 0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 -0.00000 0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D86 -3.13368 0.00000 0.00000 0.00001 0.00001 -3.13367 D87 3.13831 -0.00000 0.00000 -0.00001 -0.00001 3.13830 D88 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D89 -3.03092 0.00000 0.00000 0.00010 0.00010 -3.03083 D90 0.11138 0.00000 0.00000 0.00010 0.00010 0.11148 D91 0.11602 0.00000 0.00000 0.00011 0.00011 0.11613 D92 -3.02486 0.00000 0.00000 0.00011 0.00011 -3.02475 D93 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D96 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14100 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D100 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 0.00000 0.00001 0.00001 -3.13574 D102 0.01327 0.00000 0.00000 0.00001 0.00001 0.01328 D103 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D104 -3.12903 0.00000 0.00000 0.00001 0.00001 -3.12902 D105 3.13683 -0.00000 0.00000 -0.00001 -0.00001 3.13683 D106 -0.00300 -0.00000 0.00000 -0.00001 -0.00001 -0.00300 D107 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D108 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13928 D109 -0.00278 0.00000 0.00000 -0.00000 -0.00000 -0.00279 D110 -3.14075 -0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13150 0.00000 0.00000 -0.00001 -0.00001 3.13149 D112 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00067 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000462 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-5.476135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747300 -1.743867 2.565071 2 9 0 -3.543905 -1.092334 1.743336 3 9 0 -7.012279 -1.094043 -1.394598 4 8 0 -0.864937 0.257775 -1.278737 5 7 0 -2.114298 2.041057 0.697210 6 7 0 1.541043 -1.028303 0.241969 7 7 0 -1.823917 2.732746 -0.429304 8 7 0 -3.466147 3.759458 0.714402 9 7 0 8.629772 0.991917 -1.645755 10 6 0 -1.554001 -0.222525 -0.148070 11 6 0 -0.891264 -1.574448 0.258639 12 6 0 -1.417077 0.803485 1.000033 13 6 0 -3.033844 -0.459039 -0.479758 14 6 0 -0.807081 -2.534135 -0.932179 15 6 0 0.474429 -1.400022 0.874078 16 6 0 -3.958612 -0.880183 0.471270 17 6 0 -3.520160 -0.263939 -1.771318 18 6 0 2.646790 -0.984835 1.067102 19 6 0 -5.295201 -1.101212 0.199490 20 6 0 -4.854847 -0.472646 -2.096960 21 6 0 -3.095913 2.667872 1.360285 22 6 0 2.403124 -1.339604 2.362632 23 6 0 -5.719299 -0.887643 -1.100474 24 6 0 3.942742 -0.568979 0.499857 25 6 0 -2.662257 3.750460 -0.374615 26 6 0 5.123753 -0.629287 1.247993 27 6 0 4.000716 -0.101037 -0.816866 28 6 0 6.329863 -0.228471 0.701827 29 6 0 5.202420 0.301421 -1.373802 30 6 0 6.374278 0.240294 -0.614983 31 6 0 7.622214 0.656046 -1.185693 32 1 0 -1.536924 -2.014343 1.022465 33 1 0 -0.359568 1.030078 1.142946 34 1 0 -1.830263 0.414732 1.928961 35 1 0 -0.148699 -2.126498 -1.698736 36 1 0 -1.794607 -2.698563 -1.367314 37 1 0 -0.410394 -3.498544 -0.607828 38 1 0 -1.055015 1.212056 -1.357911 39 1 0 -2.820824 0.052957 -2.534435 40 1 0 -5.976133 -1.427298 0.975041 41 1 0 -5.224486 -0.319249 -3.103400 42 1 0 -3.498376 2.302374 2.294152 43 1 0 3.089270 -1.380441 3.194724 44 1 0 -2.688757 4.508175 -1.144682 45 1 0 5.108315 -0.998933 2.266676 46 1 0 3.087305 -0.056464 -1.396283 47 1 0 7.239468 -0.279566 1.288794 48 1 0 5.237882 0.664367 -2.394474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417486 0.000000 3 F 8.735691 4.677205 0.000000 4 O 4.623930 4.258237 6.295288 0.000000 5 N 5.099342 3.599485 6.180188 2.940300 0.000000 6 N 2.557119 5.302348 8.708730 3.123345 4.794761 7 N 5.968039 4.723341 6.518834 2.786873 1.353436 8 N 7.173890 4.960306 6.370196 4.795903 2.186480 9 N 9.346065 12.807359 15.782524 9.530119 11.046503 10 C 3.869315 2.879878 5.666231 1.408511 2.480369 11 C 2.834294 3.077866 6.358522 2.391915 3.841879 12 C 3.690917 2.944490 6.375041 2.407374 1.452379 13 C 5.021833 2.367145 4.131357 2.419988 2.912266 14 C 3.907861 4.089911 6.386875 2.813931 5.029523 15 C 1.747038 4.122776 7.828876 3.029324 4.309735 16 C 5.222601 1.354674 3.584979 3.732063 3.462107 17 C 6.261443 3.611038 3.609139 2.750460 3.658289 18 C 2.535370 6.228447 9.968425 4.402189 5.653389 19 C 6.520797 2.334648 2.342973 4.864077 4.498858 20 C 7.398282 4.104930 2.352437 4.137921 4.651526 21 C 5.973712 3.806123 6.089278 4.213106 1.340199 22 C 1.716439 5.984298 10.140359 5.146980 5.882993 23 C 7.482395 3.586292 1.341978 4.990851 4.980460 24 C 3.981999 7.607234 11.130010 5.192368 6.598406 25 C 7.103130 5.358701 6.590316 4.030713 2.090724 26 C 4.704288 8.694140 12.429101 6.560157 7.734565 27 C 4.972031 8.028611 11.072754 4.900678 6.653900 28 C 6.077262 9.966057 13.533549 7.478250 8.743835 29 C 6.288562 9.389211 12.294169 6.068258 7.800627 30 C 6.761103 10.281436 13.475465 7.269602 8.776134 31 C 8.190986 11.675541 14.740245 8.497000 10.013154 32 H 2.769562 2.323300 6.055464 3.302970 4.109187 33 H 3.307925 3.873642 7.430315 2.591601 2.073605 34 H 3.421697 2.289601 6.338433 3.353478 2.059811 35 H 4.373702 4.944166 6.947459 2.524708 5.193520 36 H 4.778742 3.913586 5.458876 3.100333 5.179619 37 H 3.806105 4.597468 7.070043 3.842741 5.940841 38 H 5.232170 4.595924 6.388148 0.976243 2.456185 39 H 6.478043 4.487078 4.492564 2.333286 3.859436 40 H 6.916137 2.572589 2.607651 5.834665 5.198119 41 H 8.356035 5.187761 2.591624 4.761095 5.448756 42 H 5.871219 3.439405 6.122910 4.886810 2.129361 43 H 2.452217 6.796215 11.098882 6.191232 6.709795 44 H 8.040944 6.359059 7.080971 4.627115 3.131971 45 H 4.434233 8.668536 12.661862 7.058966 7.991928 46 H 4.900538 7.409668 10.152742 3.966457 5.986567 47 H 6.776526 10.823508 14.525021 8.518352 9.655476 48 H 7.110696 9.865457 12.416046 6.217281 8.093722 6 7 8 9 10 6 N 0.000000 7 N 5.091076 0.000000 8 N 6.943904 2.249249 0.000000 9 N 7.608867 10.667233 12.630950 0.000000 10 C 3.221910 2.980868 4.500705 10.364707 0.000000 11 C 2.492924 4.460384 5.940395 10.043061 1.559592 12 C 3.560981 2.435277 3.608054 10.391096 1.545828 13 C 4.666320 3.413789 4.405521 11.811213 1.534891 14 C 3.026523 5.387659 7.027885 10.099328 2.552696 15 C 1.294374 4.905198 6.494141 8.864567 2.558479 16 C 5.506426 4.291993 4.672034 12.901704 2.568706 17 C 5.500305 3.695722 4.729635 12.215309 2.549987 18 C 1.380366 6.003904 7.746013 6.860263 4.438964 19 C 6.836765 5.210031 5.218878 14.201796 3.858688 20 C 6.832771 4.716158 5.267158 13.571421 3.841395 21 C 6.034377 2.196545 1.321287 12.220343 3.606525 22 C 2.310260 6.499755 7.947669 7.763653 4.817710 23 C 7.384749 5.360194 5.474122 14.481917 4.324253 24 C 2.458788 6.709626 8.583299 5.385935 5.545630 25 C 6.394098 1.319677 1.353617 11.693386 4.130879 26 C 3.742608 7.898526 9.660859 4.826411 6.834241 27 C 2.833892 6.488981 8.544135 4.828019 5.596153 28 C 4.876884 8.748280 10.576651 3.505719 7.929544 29 C 4.217174 7.494853 9.563612 3.506777 6.886665 30 C 5.069898 8.570718 10.534978 2.591270 7.955490 31 C 6.469613 9.701248 11.670188 1.157428 9.276393 32 H 3.324956 4.972408 6.095373 10.932461 2.140340 33 H 2.942961 2.741417 4.157403 9.412043 2.159261 34 H 4.036582 3.306757 3.916435 11.069059 2.190085 35 H 2.797784 5.294342 7.174481 9.316054 2.829232 36 H 4.062772 5.511791 6.988106 11.061864 2.770417 37 H 3.260729 6.392096 7.985268 10.147222 3.500216 38 H 3.783959 1.940623 4.073978 9.691564 1.941835 39 H 5.282370 3.550587 4.970868 11.523348 2.715782 40 H 7.563368 6.043099 5.768050 15.035080 4.718910 41 H 7.580675 5.294273 5.856895 13.992296 4.713363 42 H 6.379702 3.225871 2.149359 12.819209 4.014991 43 H 3.352576 7.361474 8.691608 7.730166 5.837380 44 H 7.103985 2.100444 2.149676 11.862725 4.965927 45 H 4.101918 8.321633 9.928406 5.627722 7.128833 46 H 2.453420 5.730170 7.871721 5.646262 4.809089 47 H 5.841960 9.704166 11.456607 3.487290 8.910271 48 H 4.845883 7.616370 9.747042 3.488952 7.208507 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525869 2.529364 0.000000 14 C 1.531709 3.904516 3.077203 0.000000 15 C 1.508080 2.906734 3.876377 2.488181 0.000000 16 C 3.152117 3.094144 1.391767 3.825882 4.481555 17 C 3.570610 3.639058 1.393805 3.635759 4.923977 18 C 3.676831 4.440451 5.910908 4.280967 2.220088 19 C 4.429686 4.394154 2.446938 4.845324 5.816613 20 C 4.740549 4.799806 2.435483 4.689441 6.171570 21 C 4.906259 2.534603 3.628662 6.128215 5.434289 22 C 3.915984 4.587313 6.197999 4.752694 2.437069 23 C 5.062491 5.077515 2.789384 5.183545 6.521016 24 C 4.943356 5.555312 7.045883 5.336046 3.586066 25 C 5.647307 3.482068 4.227175 6.576373 6.158368 26 C 6.168678 6.700506 8.340294 6.599727 4.727586 27 C 5.221026 5.785478 7.051725 5.389636 4.120844 28 C 7.358855 7.821057 9.440779 7.676069 5.973970 29 C 6.581544 7.050170 8.319474 6.659543 5.504704 30 C 7.539536 7.976884 9.435047 7.705193 6.302076 31 C 8.918548 9.300963 10.737473 9.016349 7.717571 32 H 1.092618 2.820464 2.629907 2.150229 2.108305 33 H 2.801474 1.090914 3.464446 4.148497 2.583260 34 H 2.761979 1.088466 2.830903 4.234246 3.117325 35 H 2.165059 4.180543 3.548293 1.089608 2.745073 36 H 2.173335 4.243960 2.709046 1.091597 3.443627 37 H 2.164289 4.701710 4.017148 1.092084 2.717122 38 H 3.225624 2.420314 2.734862 3.778448 3.760841 39 H 3.764693 3.876373 2.128195 3.649032 4.958609 40 H 5.137195 5.075629 3.422139 5.619757 6.451409 41 H 5.626335 5.709208 3.420811 5.397535 7.033209 42 H 5.096085 2.872841 3.941544 6.406566 5.613156 43 H 4.950039 5.467482 7.200231 5.791709 3.496166 44 H 6.496045 4.465614 5.023387 7.292461 6.999138 45 H 6.352824 6.887223 8.609828 6.897929 4.855214 46 H 4.568595 5.174099 6.202463 4.639019 3.713060 47 H 8.297394 8.728812 10.425973 8.646546 6.869728 48 H 7.043985 7.471982 8.564439 6.993590 6.134788 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633047 6.826975 0.000000 19 C 1.381734 2.781345 7.990089 0.000000 20 C 2.750478 1.389601 8.157707 2.421299 0.000000 21 C 3.758097 4.310736 6.812259 4.515563 4.990917 22 C 6.652819 7.302869 1.365149 8.000014 8.562577 23 C 2.360181 2.382279 8.642875 1.383971 1.382926 24 C 7.907532 7.806804 1.474515 9.258136 9.173347 25 C 4.882511 4.336148 7.258619 5.549839 5.060489 26 C 9.118970 9.163349 2.508881 10.482208 10.525479 27 C 8.100448 7.582947 2.482649 9.404648 8.955318 28 C 10.311674 10.155819 3.777637 11.668597 11.532154 29 C 9.419394 8.749917 3.760812 10.707132 10.112900 30 C 10.450074 9.974531 4.269018 11.774539 11.348912 31 C 11.799197 11.195617 5.702843 13.109779 12.561107 32 H 2.730331 3.847383 4.308752 3.954205 4.807936 33 H 4.129572 4.489628 3.619920 5.458295 5.741316 34 H 2.886441 4.124126 4.769234 4.158721 5.113080 35 H 4.558253 3.852421 4.094876 5.580409 5.004162 36 H 3.371916 3.011337 5.346891 4.154584 3.853850 37 H 4.539837 4.635410 4.297731 5.500937 5.579134 38 H 4.019234 2.902827 4.940686 5.075026 4.221746 39 H 3.346577 1.082517 6.628943 3.863806 2.145902 40 H 2.150235 3.863638 8.634758 1.082349 3.406733 41 H 3.833451 2.163846 8.932697 3.394930 1.083091 42 H 3.696401 4.807752 7.076331 4.381847 5.368669 43 H 7.572325 8.342225 2.208861 8.907792 9.588274 44 H 5.766995 4.884360 7.970773 6.329737 5.514287 45 H 9.243741 9.554904 2.738299 10.607397 10.889577 46 H 7.335613 6.621352 2.669118 8.596767 7.983855 47 H 11.243935 11.186336 4.651800 12.608712 12.560775 48 H 9.755697 8.829121 4.627756 10.990530 10.160930 21 22 23 24 25 21 C 0.000000 22 C 6.877788 0.000000 23 C 5.057586 8.841444 0.000000 24 C 7.794883 2.536576 9.798859 0.000000 25 C 2.090439 7.685009 5.602176 7.940293 0.000000 26 C 8.857019 3.024698 11.097470 1.399334 9.079482 27 C 7.922688 3.767699 9.755915 1.398602 7.708750 28 C 9.882693 4.405925 12.201029 2.419729 9.891857 29 C 9.051942 4.948733 10.989655 2.419707 8.645657 30 C 9.973933 5.208871 12.155763 2.794667 9.697320 31 C 11.198558 6.619073 13.430794 4.228508 10.770496 32 H 4.946484 4.216077 4.823751 5.691128 6.037479 33 H 3.196433 3.838684 6.118603 4.634697 3.873738 34 H 2.646111 4.602969 5.098849 6.028068 4.138328 35 H 6.405440 4.860628 5.737967 4.898934 6.527626 36 H 6.158881 5.777560 4.330571 6.398329 6.582413 37 H 7.007865 4.626071 5.936664 5.362751 7.594296 38 H 3.697737 5.684376 5.121578 5.621473 3.161264 39 H 4.699181 7.294527 3.367809 7.439056 4.285031 40 H 5.021404 8.493824 2.159850 9.967276 6.293848 41 H 5.777387 9.439230 2.140006 9.853116 5.529359 42 H 1.080589 6.935156 5.160638 8.175230 3.149344 43 H 7.616462 1.079278 9.812363 2.940951 8.493903 44 H 3.134861 8.510290 6.188780 8.512272 1.080665 45 H 9.031963 2.728246 11.339635 2.159878 9.482349 46 H 7.297456 4.030384 8.850686 2.142379 6.970936 47 H 10.747679 5.066264 13.191209 3.402144 10.819066 48 H 9.357584 5.889126 11.141947 3.402305 8.718715 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420775 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452605 2.452866 1.433842 32 H 6.806899 6.140792 8.073320 7.518219 8.387595 33 H 5.729864 4.912470 6.821072 6.148225 7.004196 34 H 7.064845 6.465748 8.276909 7.770438 8.591657 35 H 6.222829 4.700832 7.164982 5.885137 7.023208 36 H 7.680198 6.374629 8.740121 7.613036 8.713987 37 H 6.504114 5.571771 7.605238 6.821299 7.746660 38 H 6.954025 5.251415 7.800901 6.323369 7.529320 39 H 8.825448 7.036133 9.710184 8.110563 9.395174 40 H 11.131882 10.222886 12.367270 11.552730 12.563507 41 H 11.230174 9.506850 12.165155 10.587592 11.875885 42 H 9.166798 8.467065 10.273020 9.652022 10.496882 43 H 2.914295 4.308185 4.247707 5.307116 5.285066 44 H 9.651618 8.130274 10.352822 8.945387 10.031650 45 H 1.083786 3.397237 2.129447 3.866892 3.382647 46 H 3.386362 1.082603 3.865984 2.145296 3.391561 47 H 2.144812 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792689 0.000000 33 H 8.322939 3.266372 0.000000 34 H 9.955331 2.609250 1.777474 0.000000 35 H 8.269997 3.056907 4.252481 4.737688 0.000000 36 H 9.998145 2.499119 4.718422 4.534237 1.773728 37 H 9.061861 2.475839 4.855534 4.874942 1.772307 38 H 8.696730 4.038326 2.602124 3.469908 3.476135 39 H 10.547031 4.309718 4.531631 4.586284 3.548052 40 H 13.925665 4.478107 6.132919 4.635869 6.449570 41 H 13.025610 5.787419 6.596936 6.114257 5.568020 42 H 11.768060 4.909024 3.577167 2.545419 6.839473 43 H 6.624417 5.149973 4.681333 5.387634 5.914980 44 H 11.007121 6.968966 4.770275 5.190431 7.125852 45 H 4.580119 6.836543 5.939478 7.089172 6.680725 46 H 4.595369 5.573790 4.416922 5.954977 3.853341 47 H 2.673004 8.950164 7.712444 9.118765 8.180556 48 H 2.673249 8.046673 6.631631 8.289335 6.106409 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979953 4.813306 0.000000 39 H 3.160089 4.704800 2.417809 0.000000 40 H 4.958619 6.145973 6.051963 4.946065 0.000000 41 H 4.520974 6.285800 4.772433 2.497969 4.292602 42 H 6.427949 7.183854 4.527291 5.369749 4.667953 43 H 6.811893 5.585106 6.680017 8.355065 9.333312 44 H 7.265408 8.341864 3.684967 4.668814 7.108439 45 H 7.984043 6.705742 7.484166 9.328901 11.167668 46 H 5.551089 4.970259 4.332370 6.017753 9.468278 47 H 9.722189 8.513482 8.833370 10.767410 13.269056 48 H 7.862585 7.240507 6.401170 8.083078 11.894655 41 42 43 44 45 41 H 0.000000 42 H 6.243871 0.000000 43 H 10.483846 7.600739 0.000000 44 H 5.794007 4.164927 9.321580 0.000000 45 H 11.664753 9.218162 2.254631 10.137058 0.000000 46 H 8.489357 7.909148 4.778102 7.366284 4.288356 47 H 13.215260 11.089565 4.697727 11.287778 2.452663 48 H 10.532389 10.049302 6.327472 8.897666 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747183 0.0627372 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4869163381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 0.000003 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2312 1787. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000425 -0.000002856 -0.000002053 2 9 0.000000305 -0.000002029 -0.000000197 3 9 -0.000000408 0.000001171 0.000000244 4 8 -0.000000272 0.000001146 0.000000415 5 7 -0.000000205 -0.000000835 0.000003065 6 7 -0.000000164 -0.000000239 -0.000000994 7 7 -0.000000314 0.000000564 0.000003533 8 7 0.000000266 -0.000001191 0.000004681 9 7 -0.000000782 0.000001891 -0.000000467 10 6 0.000000122 -0.000000064 0.000000319 11 6 0.000000176 -0.000000224 -0.000001302 12 6 0.000000348 -0.000001152 0.000001026 13 6 -0.000000247 0.000000275 -0.000000035 14 6 -0.000000099 0.000000819 -0.000002514 15 6 0.000000430 -0.000000788 -0.000001631 16 6 0.000000326 -0.000000601 -0.000000129 17 6 -0.000000385 0.000001794 0.000000517 18 6 0.000000410 -0.000001130 -0.000001412 19 6 -0.000000257 -0.000000465 -0.000000247 20 6 -0.000000422 0.000002000 0.000000538 21 6 0.000000239 -0.000001648 0.000003353 22 6 0.000000526 -0.000002363 -0.000001808 23 6 0.000000156 0.000000925 0.000000605 24 6 0.000000163 -0.000000395 -0.000001246 25 6 -0.000000299 0.000000502 0.000004478 26 6 0.000000357 -0.000001045 -0.000001765 27 6 -0.000000186 0.000001077 -0.000000972 28 6 -0.000000196 -0.000000577 -0.000001329 29 6 -0.000000359 0.000001525 -0.000000462 30 6 -0.000000220 0.000000839 -0.000000987 31 6 0.000000417 0.000001859 -0.000000881 32 1 0.000000466 -0.000001187 -0.000001671 33 1 0.000000216 -0.000001251 0.000001297 34 1 0.000000275 -0.000002215 0.000000896 35 1 -0.000000279 0.000001804 -0.000002105 36 1 -0.000000201 0.000001366 -0.000002449 37 1 0.000000007 0.000000560 -0.000003590 38 1 -0.000000270 0.000001537 0.000001582 39 1 -0.000000444 0.000002585 0.000000754 40 1 0.000000327 -0.000001312 -0.000000183 41 1 -0.000000611 0.000003080 0.000000781 42 1 0.000000293 -0.000002537 0.000003255 43 1 0.000000751 -0.000003296 -0.000002010 44 1 -0.000000456 0.000001149 0.000005461 45 1 0.000000499 -0.000002247 -0.000001839 46 1 -0.000000244 0.000001546 -0.000000619 47 1 0.000000324 -0.000001093 -0.000001563 48 1 -0.000000505 0.000002727 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005461 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000099 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 55 DE= 1.77D-11 DEPred=-5.48D-11 R=-3.24D-01 Trust test=-3.24D-01 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00129 0.00261 0.00305 0.00367 0.00537 Eigenvalues --- 0.00735 0.01010 0.01268 0.01529 0.01573 Eigenvalues --- 0.01802 0.01833 0.02023 0.02112 0.02123 Eigenvalues --- 0.02173 0.02185 0.02197 0.02215 0.02222 Eigenvalues --- 0.02230 0.02235 0.02238 0.02264 0.02274 Eigenvalues --- 0.02278 0.02304 0.02312 0.02327 0.02504 Eigenvalues --- 0.02530 0.02546 0.02857 0.02965 0.03932 Eigenvalues --- 0.04909 0.04961 0.05422 0.05587 0.05680 Eigenvalues --- 0.05733 0.05865 0.06362 0.06679 0.07323 Eigenvalues --- 0.07558 0.08175 0.08499 0.09352 0.12506 Eigenvalues --- 0.14384 0.15078 0.15251 0.15979 0.15995 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16012 Eigenvalues --- 0.16036 0.16095 0.16139 0.16693 0.16966 Eigenvalues --- 0.17821 0.19008 0.20530 0.21766 0.21986 Eigenvalues --- 0.22670 0.22774 0.23223 0.23892 0.24028 Eigenvalues --- 0.24146 0.24557 0.24851 0.24878 0.25026 Eigenvalues --- 0.25077 0.25862 0.26134 0.26692 0.27244 Eigenvalues --- 0.27826 0.28557 0.29459 0.30109 0.31293 Eigenvalues --- 0.32146 0.32579 0.34110 0.34572 0.34667 Eigenvalues --- 0.34749 0.34807 0.34929 0.35009 0.35137 Eigenvalues --- 0.35514 0.35524 0.35568 0.35618 0.35634 Eigenvalues --- 0.35699 0.35751 0.35802 0.36015 0.36217 Eigenvalues --- 0.36372 0.40819 0.42211 0.42477 0.42869 Eigenvalues --- 0.43287 0.43311 0.44743 0.45672 0.46384 Eigenvalues --- 0.46820 0.47098 0.47579 0.48006 0.48183 Eigenvalues --- 0.48336 0.49331 0.49776 0.50592 0.52331 Eigenvalues --- 0.52921 0.53529 0.55328 0.56359 0.61590 Eigenvalues --- 0.63524 0.66971 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.26345845D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49464 0.50536 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 -0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 -0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 0.00000 0.00000 2.57976 R33 2.78643 -0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 0.00000 2.61335 R37 2.04674 0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 -0.00000 0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 0.00000 -0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 -0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 -0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 -0.00000 -0.00000 0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90045 -0.00000 -0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 -0.00000 -0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 -0.00000 -0.00000 -0.00000 1.89197 A23 1.87554 -0.00000 -0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94247 -0.00000 -0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 -0.00000 -0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 -0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 -0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 0.00000 -0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 -0.00000 0.00000 0.00000 1.89636 A35 1.89018 -0.00000 -0.00000 0.00000 -0.00000 1.89018 A36 1.98286 0.00000 -0.00000 0.00000 -0.00000 1.98286 A37 2.11027 -0.00000 -0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A40 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 -0.00000 0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 -0.00000 -0.00000 -0.00000 -0.00000 2.13087 A43 2.05873 -0.00000 -0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 1.99997 -0.00000 -0.00000 -0.00000 -0.00000 1.99996 A46 2.07484 -0.00000 -0.00000 -0.00000 -0.00000 2.07484 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.04485 -0.00000 -0.00000 -0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 -0.00000 -0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 0.00000 0.00000 2.12558 A51 2.06758 -0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 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 0.000222 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.527250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747301 -1.743879 2.565062 2 9 0 -3.543906 -1.092353 1.743330 3 9 0 -7.012281 -1.094032 -1.394602 4 8 0 -0.864939 0.257781 -1.278734 5 7 0 -2.114302 2.041052 0.697222 6 7 0 1.541044 -1.028301 0.241965 7 7 0 -1.823913 2.732750 -0.429285 8 7 0 -3.466144 3.759458 0.714422 9 7 0 8.629775 0.991907 -1.645762 10 6 0 -1.554002 -0.222526 -0.148070 11 6 0 -0.891263 -1.574449 0.258633 12 6 0 -1.417082 0.803478 1.000039 13 6 0 -3.033845 -0.459039 -0.479760 14 6 0 -0.807082 -2.534131 -0.932190 15 6 0 0.474430 -1.400025 0.874071 16 6 0 -3.958613 -0.880191 0.471265 17 6 0 -3.520162 -0.263926 -1.771317 18 6 0 2.646791 -0.984836 1.067098 19 6 0 -5.295203 -1.101217 0.199484 20 6 0 -4.854850 -0.472630 -2.096960 21 6 0 -3.095917 2.667866 1.360298 22 6 0 2.403124 -1.339612 2.362627 23 6 0 -5.719301 -0.887635 -1.100477 24 6 0 3.942742 -0.568978 0.499855 25 6 0 -2.662249 3.750467 -0.374592 26 6 0 5.123744 -0.629223 1.248013 27 6 0 4.000728 -0.101099 -0.816890 28 6 0 6.329854 -0.228410 0.701846 29 6 0 5.202432 0.301356 -1.373827 30 6 0 6.374281 0.240291 -0.614986 31 6 0 7.622217 0.656039 -1.185697 32 1 0 -1.536921 -2.014349 1.022458 33 1 0 -0.359574 1.030071 1.142959 34 1 0 -1.830272 0.414719 1.928963 35 1 0 -0.148700 -2.126490 -1.698746 36 1 0 -1.794608 -2.698557 -1.367324 37 1 0 -0.410394 -3.498542 -0.607845 38 1 0 -1.055011 1.212064 -1.357899 39 1 0 -2.820826 0.052978 -2.534431 40 1 0 -5.976133 -1.427310 0.975033 41 1 0 -5.224490 -0.319222 -3.103398 42 1 0 -3.498385 2.302362 2.294160 43 1 0 3.089271 -1.380457 3.194718 44 1 0 -2.688744 4.508189 -1.144652 45 1 0 5.108297 -0.998816 2.266715 46 1 0 3.087326 -0.056572 -1.396324 47 1 0 7.239450 -0.279457 1.288831 48 1 0 5.237903 0.664252 -2.394516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417486 0.000000 3 F 8.735694 4.677205 0.000000 4 O 4.623930 4.258238 6.295287 0.000000 5 N 5.099343 3.599491 6.180185 2.940300 0.000000 6 N 2.557119 5.302350 8.708734 3.123346 4.794762 7 N 5.968037 4.723351 6.518839 2.786874 1.353436 8 N 7.173891 4.960319 6.370199 4.795903 2.186479 9 N 9.346067 12.807364 15.782526 9.530122 11.046513 10 C 3.869314 2.879880 5.666231 1.408512 2.480371 11 C 2.834292 3.077866 6.358526 2.391915 3.841879 12 C 3.690918 2.944492 6.375038 2.407375 1.452379 13 C 5.021834 2.367145 4.131357 2.419988 2.912267 14 C 3.907860 4.089907 6.386878 2.813932 5.029524 15 C 1.747038 4.122778 7.828880 3.029323 4.309736 16 C 5.222601 1.354674 3.584980 3.732064 3.462110 17 C 6.261444 3.611038 3.609139 2.750460 3.658286 18 C 2.535371 6.228449 9.968428 4.402189 5.653389 19 C 6.520799 2.334647 2.342973 4.864077 4.498859 20 C 7.398284 4.104931 2.352436 4.137920 4.651522 21 C 5.973715 3.806134 6.089274 4.213106 1.340199 22 C 1.716439 5.984299 10.140362 5.146980 5.882992 23 C 7.482397 3.586292 1.341979 4.990850 4.980457 24 C 3.982000 7.607237 11.130013 5.192370 6.598408 25 C 7.103129 5.358714 6.590324 4.030714 2.090724 26 C 4.704288 8.694135 12.429101 6.560148 7.734536 27 C 4.972033 8.028624 11.072761 4.900694 6.653941 28 C 6.077262 9.966053 13.533549 7.478243 8.743811 29 C 6.288563 9.389224 12.294176 6.068273 7.800665 30 C 6.761105 10.281441 13.475469 7.269606 8.776142 31 C 8.190988 11.675546 14.740249 8.497004 10.013163 32 H 2.769558 2.323300 6.055471 3.302971 4.109188 33 H 3.307922 3.873641 7.430313 2.591606 2.073605 34 H 3.421703 2.289599 6.338425 3.353478 2.059811 35 H 4.373701 4.944163 6.947461 2.524709 5.193521 36 H 4.778741 3.913579 5.458879 3.100333 5.179619 37 H 3.806105 4.597463 7.070047 3.842741 5.940842 38 H 5.232165 4.595928 6.388153 0.976244 2.456184 39 H 6.478044 4.487078 4.492565 2.333284 3.859430 40 H 6.916139 2.572587 2.607652 5.834664 5.198121 41 H 8.356038 5.187761 2.591623 4.761094 5.448750 42 H 5.871227 3.439415 6.122901 4.886811 2.129362 43 H 2.452217 6.796217 11.098885 6.191233 6.709797 44 H 8.040941 6.359073 7.080983 4.627117 3.131972 45 H 4.434233 8.668524 12.661861 7.058951 7.991874 46 H 4.900541 7.409690 10.152753 3.966490 5.986643 47 H 6.776526 10.823499 14.525019 8.518340 9.655435 48 H 7.110698 9.865475 12.416054 6.217304 8.093784 6 7 8 9 10 6 N 0.000000 7 N 5.091073 0.000000 8 N 6.943903 2.249248 0.000000 9 N 7.608867 10.667237 12.630956 0.000000 10 C 3.221911 2.980870 4.500708 10.364711 0.000000 11 C 2.492925 4.460385 5.940398 10.043061 1.559592 12 C 3.560983 2.435277 3.608054 10.391106 1.545828 13 C 4.666322 3.413795 4.405527 11.811216 1.534891 14 C 3.026526 5.387662 7.027888 10.099326 2.552696 15 C 1.294373 4.905196 6.494142 8.864567 2.558479 16 C 5.506428 4.292001 4.672044 12.901708 2.568707 17 C 5.500308 3.695724 4.729634 12.215312 2.549987 18 C 1.380366 6.003899 7.746011 6.860264 4.438965 19 C 6.836768 5.210039 5.218887 14.201799 3.858688 20 C 6.832774 4.716161 5.267157 13.571424 3.841396 21 C 6.034379 2.196545 1.321286 12.220355 3.606527 22 C 2.310260 6.499750 7.947666 7.763655 4.817709 23 C 7.384751 5.360199 5.474126 14.481919 4.324253 24 C 2.458788 6.709622 8.583297 5.385936 5.545632 25 C 6.394095 1.319677 1.353617 11.693388 4.130883 26 C 3.742610 7.898489 9.660818 4.826412 6.834233 27 C 2.833888 6.489020 8.544179 4.828019 5.596168 28 C 4.876886 8.748248 10.576617 3.505720 7.929538 29 C 4.217172 7.494889 9.563654 3.506777 6.886679 30 C 5.069898 8.570719 10.534981 2.591270 7.955494 31 C 6.469613 9.701251 11.670193 1.157428 9.276397 32 H 3.324955 4.972411 6.095378 10.932460 2.140340 33 H 2.942963 2.741416 4.157401 9.412056 2.159262 34 H 4.036588 3.306757 3.916436 11.069073 2.190084 35 H 2.797787 5.294345 7.174483 9.316052 2.829232 36 H 4.062775 5.511794 6.988109 11.061862 2.770416 37 H 3.260732 6.392098 7.985272 10.147219 3.500216 38 H 3.783954 1.940624 4.073978 9.691563 1.941836 39 H 5.282372 3.550585 4.970863 11.523349 2.715781 40 H 7.563369 6.043107 5.768061 15.035083 4.718910 41 H 7.580679 5.294274 5.856891 13.992298 4.713364 42 H 6.379708 3.225871 2.149358 12.819225 4.014993 43 H 3.352576 7.361470 8.691608 7.730171 5.837381 44 H 7.103981 2.100444 2.149676 11.862724 4.965932 45 H 4.101924 8.321571 9.928335 5.627722 7.128818 46 H 2.453413 5.730249 7.871805 5.646261 4.809117 47 H 5.841962 9.704115 11.456549 3.487292 8.910259 48 H 4.845879 7.616434 9.747114 3.488951 7.208528 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531710 3.904516 3.077203 0.000000 15 C 1.508080 2.906735 3.876378 2.488182 0.000000 16 C 3.152117 3.094143 1.391767 3.825880 4.481557 17 C 3.570613 3.639054 1.393805 3.635763 4.923979 18 C 3.676831 4.440453 5.910910 4.280970 2.220089 19 C 4.429688 4.394152 2.446938 4.845324 5.816616 20 C 4.740553 4.799803 2.435483 4.689446 6.171573 21 C 4.906262 2.534604 3.628664 6.128217 5.434292 22 C 3.915983 4.587314 6.198000 4.752696 2.437069 23 C 5.062494 5.077512 2.789383 5.183548 6.521019 24 C 4.943356 5.555316 7.045885 5.336048 3.586066 25 C 5.647309 3.482068 4.227184 6.576377 6.158367 26 C 6.168682 6.700487 8.340289 6.599746 4.727588 27 C 5.221024 5.785512 7.051737 5.389617 4.120842 28 C 7.358858 7.821043 9.440775 7.676084 5.973971 29 C 6.581542 7.050201 8.319484 6.659527 5.504703 30 C 7.539537 7.976893 9.435050 7.705193 6.302076 31 C 8.918549 9.300973 10.737477 9.016348 7.717571 32 H 1.092618 2.820463 2.629910 2.150229 2.108304 33 H 2.801473 1.090914 3.464447 4.148499 2.583259 34 H 2.761979 1.088466 2.830898 4.234245 3.117329 35 H 2.165059 4.180544 3.548293 1.089608 2.745074 36 H 2.173335 4.243959 2.709044 1.091598 3.443628 37 H 2.164290 4.701711 4.017148 1.092084 2.717124 38 H 3.225624 2.420312 2.734867 3.778449 3.760837 39 H 3.764696 3.876368 2.128195 3.649037 4.958611 40 H 5.137196 5.075627 3.422139 5.619755 6.451411 41 H 5.626340 5.709204 3.420811 5.397542 7.033213 42 H 5.096089 2.872843 3.941543 6.406568 5.613162 43 H 4.950038 5.467485 7.200232 5.791709 3.496166 44 H 6.496048 4.465614 5.023398 7.292467 6.999137 45 H 6.352832 6.887184 8.609818 6.897963 4.855219 46 H 4.568589 5.174160 6.202484 4.638980 3.713056 47 H 8.297398 8.728785 10.425965 8.646569 6.869730 48 H 7.043981 7.472029 8.564455 6.993561 6.134785 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633048 6.826978 0.000000 19 C 1.381734 2.781346 7.990092 0.000000 20 C 2.750478 1.389601 8.157710 2.421299 0.000000 21 C 3.758102 4.310731 6.812260 4.515566 4.990911 22 C 6.652820 7.302870 1.365149 8.000016 8.562579 23 C 2.360180 2.382279 8.642877 1.383971 1.382926 24 C 7.907534 7.806806 1.474515 9.258139 9.173350 25 C 4.882523 4.336152 7.258613 5.549851 5.060494 26 C 9.118965 9.163346 2.508881 10.482206 10.525478 27 C 8.100459 7.582957 2.482649 9.404657 8.955326 28 C 10.311670 10.155817 3.777637 11.668595 11.532153 29 C 9.419404 8.749926 3.760812 10.707141 10.112908 30 C 10.450077 9.974534 4.269019 11.774543 11.348915 31 C 11.799202 11.195620 5.702844 13.109783 12.561110 32 H 2.730333 3.847389 4.308751 3.954210 4.807943 33 H 4.129571 4.489627 3.619921 5.458293 5.741314 34 H 2.886435 4.124119 4.769241 4.158714 5.113072 35 H 4.558250 3.852424 4.094880 5.580408 5.004165 36 H 3.371911 3.011341 5.346894 4.154582 3.853855 37 H 4.539835 4.635414 4.297736 5.500937 5.579139 38 H 4.019239 2.902832 4.940680 5.075031 4.221751 39 H 3.346577 1.082517 6.628944 3.863807 2.145902 40 H 2.150235 3.863638 8.634760 1.082349 3.406734 41 H 3.833451 2.163846 8.932701 3.394930 1.083091 42 H 3.696403 4.807745 7.076337 4.381845 5.368660 43 H 7.572326 8.342227 2.208861 8.907794 9.588277 44 H 5.767009 4.884368 7.970765 6.329752 5.514296 45 H 9.243732 9.554898 2.738301 10.607391 10.889574 46 H 7.335632 6.621368 2.669119 8.596783 7.983868 47 H 11.243928 11.186331 4.651800 12.608707 12.560771 48 H 9.755712 8.829134 4.627757 10.990543 10.160940 21 22 23 24 25 21 C 0.000000 22 C 6.877790 0.000000 23 C 5.057583 8.841445 0.000000 24 C 7.794885 2.536577 9.798862 0.000000 25 C 2.090439 7.685003 5.602185 7.940288 0.000000 26 C 8.856987 3.024696 11.097468 1.399334 9.079439 27 C 7.922731 3.767702 9.755923 1.398602 7.708790 28 C 9.882667 4.405924 12.201028 2.419729 9.891819 29 C 9.051983 4.948736 10.989663 2.419707 8.645696 30 C 9.973941 5.208873 12.155766 2.794667 9.697319 31 C 11.198568 6.619076 13.430797 4.228509 10.770498 32 H 4.946488 4.216074 4.823758 5.691127 6.037484 33 H 3.196433 3.838682 6.118601 4.634702 3.873736 34 H 2.646112 4.602975 5.098841 6.028076 4.138329 35 H 6.405442 4.860631 5.737968 4.898938 6.527629 36 H 6.158882 5.777562 4.330573 6.398332 6.582418 37 H 7.007867 4.626074 5.936667 5.362755 7.594300 38 H 3.697736 5.684370 5.121583 5.621467 3.161265 39 H 4.699174 7.294528 3.367809 7.439057 4.285030 40 H 5.021408 8.493825 2.159851 9.967278 6.293861 41 H 5.777379 9.439233 2.140006 9.853119 5.529361 42 H 1.080589 6.935162 5.160631 8.175237 3.149344 43 H 7.616466 1.079278 9.812365 2.940952 8.493899 44 H 3.134861 8.510282 6.188792 8.512264 1.080665 45 H 9.031903 2.728242 11.339631 2.159879 9.482277 46 H 7.297535 4.030389 8.850699 2.142379 6.971019 47 H 10.747633 5.066262 13.191205 3.402144 10.819006 48 H 9.357652 5.889130 11.141958 3.402305 8.718786 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806901 6.140788 8.073321 7.518215 8.387594 33 H 5.729840 4.912513 6.821055 6.148264 7.004207 34 H 7.064831 6.465782 8.276900 7.770470 8.591670 35 H 6.222850 4.700812 7.164999 5.885120 7.023209 36 H 7.680216 6.374612 8.740135 7.613021 8.713987 37 H 6.504143 5.571743 7.605261 6.821274 7.746659 38 H 6.954000 5.251436 7.800880 6.323388 7.529318 39 H 8.825444 7.036141 9.710180 8.110571 9.395176 40 H 11.131879 10.222895 12.367268 11.552738 12.563510 41 H 11.230174 9.506857 12.165154 10.587598 11.875888 42 H 9.166773 8.467110 10.273001 9.652066 10.496895 43 H 2.914291 4.308190 4.247705 5.307122 5.285069 44 H 9.651571 8.130313 10.352779 8.945425 10.031646 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792688 0.000000 33 H 8.322952 3.266368 0.000000 34 H 9.955345 2.609248 1.777474 0.000000 35 H 8.269997 3.056907 4.252485 4.737689 0.000000 36 H 9.998145 2.499120 4.718422 4.534232 1.773728 37 H 9.061860 2.475839 4.855536 4.874941 1.772307 38 H 8.696729 4.038326 2.602123 3.469906 3.476136 39 H 10.547033 4.309723 4.531630 4.586277 3.548057 40 H 13.925668 4.478110 6.132916 4.635862 6.449568 41 H 13.025613 5.787426 6.596935 6.114249 5.568025 42 H 11.768075 4.909029 3.577167 2.545421 6.839475 43 H 6.624421 5.149969 4.681333 5.387642 5.914981 44 H 11.007119 6.968971 4.770273 5.190432 7.125855 45 H 4.580119 6.836550 5.939429 7.089140 6.680760 46 H 4.595369 5.573783 4.416998 5.955033 3.853295 47 H 2.673004 8.950167 7.712412 9.118745 8.180581 48 H 2.673250 8.046668 6.631689 8.289381 6.106377 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979956 4.813307 0.000000 39 H 3.160096 4.704807 2.417812 0.000000 40 H 4.958615 6.145971 6.051968 4.946065 0.000000 41 H 4.520982 6.285807 4.772438 2.497970 4.292602 42 H 6.427948 7.183857 4.527291 5.369740 4.667953 43 H 6.811893 5.585107 6.680011 8.355066 9.333314 44 H 7.265415 8.341869 3.684969 4.668816 7.108456 45 H 7.984076 6.705795 7.484129 9.328894 11.167661 46 H 5.551054 4.970201 4.332421 6.017769 9.468292 47 H 9.722212 8.513519 8.833339 10.767404 13.269049 48 H 7.862558 7.240464 6.401206 8.083090 11.894668 41 42 43 44 45 41 H 0.000000 42 H 6.243859 0.000000 43 H 10.483849 7.600748 0.000000 44 H 5.794014 4.164927 9.321573 0.000000 45 H 11.664753 9.218108 2.254619 10.136981 0.000000 46 H 8.489368 7.909225 4.778110 7.366367 4.288357 47 H 13.215258 11.089525 4.697722 11.287711 2.452661 48 H 10.532398 10.049369 6.327479 8.897738 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747181 0.0627372 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4862776861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3542 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1624 970. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000592 -0.000002681 -0.000001851 2 9 0.000000382 -0.000002044 -0.000000295 3 9 -0.000000230 0.000001179 0.000000306 4 8 -0.000000218 0.000001314 0.000000574 5 7 0.000000068 -0.000000831 0.000002760 6 7 0.000000046 -0.000000190 -0.000001305 7 7 -0.000000131 0.000000358 0.000003451 8 7 -0.000000025 -0.000001034 0.000004828 9 7 -0.000000426 0.000002039 -0.000000545 10 6 -0.000000066 0.000000074 0.000000104 11 6 0.000000092 -0.000000367 -0.000001424 12 6 0.000000186 -0.000001143 0.000001260 13 6 -0.000000133 0.000000323 0.000000253 14 6 -0.000000105 0.000000936 -0.000002431 15 6 0.000000234 -0.000000936 -0.000001560 16 6 0.000000131 -0.000000625 -0.000000287 17 6 -0.000000302 0.000001716 0.000000583 18 6 0.000000315 -0.000001039 -0.000001390 19 6 0.000000125 -0.000000454 0.000000000 20 6 -0.000000359 0.000002032 0.000000527 21 6 0.000000116 -0.000001565 0.000003475 22 6 0.000000502 -0.000002478 -0.000001863 23 6 -0.000000224 0.000000904 0.000000362 24 6 0.000000113 -0.000000393 -0.000001298 25 6 -0.000000249 0.000000349 0.000004583 26 6 0.000000260 -0.000001113 -0.000001587 27 6 -0.000000139 0.000001000 -0.000000849 28 6 0.000000139 -0.000000522 -0.000001362 29 6 -0.000000374 0.000001623 -0.000000643 30 6 -0.000000184 0.000000851 -0.000000879 31 6 -0.000000087 0.000001627 -0.000000788 32 1 0.000000302 -0.000001152 -0.000001741 33 1 0.000000195 -0.000001266 0.000001250 34 1 0.000000378 -0.000002119 0.000000889 35 1 -0.000000249 0.000001787 -0.000002150 36 1 -0.000000155 0.000001364 -0.000002425 37 1 0.000000023 0.000000603 -0.000003559 38 1 -0.000000341 0.000001359 0.000001580 39 1 -0.000000515 0.000002571 0.000000708 40 1 0.000000251 -0.000001300 -0.000000240 41 1 -0.000000612 0.000003076 0.000000774 42 1 0.000000383 -0.000002599 0.000003209 43 1 0.000000687 -0.000003318 -0.000002003 44 1 -0.000000411 0.000001095 0.000005440 45 1 0.000000498 -0.000002235 -0.000001974 46 1 -0.000000265 0.000001594 -0.000000578 47 1 0.000000278 -0.000001110 -0.000001636 48 1 -0.000000495 0.000002741 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005440 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000031 Search for a local minimum. Step number 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 56 DE= -3.37D-11 DEPred=-4.53D-11 R= 7.43D-01 Trust test= 7.43D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00127 0.00274 0.00307 0.00399 0.00526 Eigenvalues --- 0.00707 0.01012 0.01274 0.01532 0.01573 Eigenvalues --- 0.01801 0.01832 0.02025 0.02113 0.02123 Eigenvalues --- 0.02173 0.02185 0.02198 0.02214 0.02221 Eigenvalues --- 0.02230 0.02235 0.02239 0.02263 0.02271 Eigenvalues --- 0.02277 0.02304 0.02312 0.02327 0.02506 Eigenvalues --- 0.02529 0.02544 0.02845 0.02962 0.03923 Eigenvalues --- 0.04911 0.04984 0.05419 0.05588 0.05677 Eigenvalues --- 0.05733 0.05867 0.06357 0.06687 0.07317 Eigenvalues --- 0.07561 0.08161 0.08508 0.09366 0.12506 Eigenvalues --- 0.14459 0.15107 0.15261 0.15979 0.15995 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16012 Eigenvalues --- 0.16030 0.16090 0.16138 0.16688 0.16948 Eigenvalues --- 0.17830 0.19126 0.20494 0.21794 0.22002 Eigenvalues --- 0.22670 0.22832 0.23152 0.23847 0.24022 Eigenvalues --- 0.24134 0.24556 0.24862 0.24876 0.25024 Eigenvalues --- 0.25104 0.25855 0.26141 0.26725 0.27253 Eigenvalues --- 0.27717 0.28593 0.29436 0.30029 0.31396 Eigenvalues --- 0.32173 0.32617 0.33928 0.34570 0.34667 Eigenvalues --- 0.34744 0.34808 0.34908 0.34978 0.35137 Eigenvalues --- 0.35515 0.35530 0.35571 0.35608 0.35631 Eigenvalues --- 0.35694 0.35745 0.35801 0.36000 0.36215 Eigenvalues --- 0.36343 0.40675 0.42213 0.42688 0.42889 Eigenvalues --- 0.43214 0.43288 0.44812 0.45694 0.46323 Eigenvalues --- 0.46814 0.47099 0.47547 0.47970 0.48146 Eigenvalues --- 0.48317 0.49331 0.49813 0.50516 0.52308 Eigenvalues --- 0.52946 0.53540 0.55278 0.56365 0.61447 Eigenvalues --- 0.63472 0.67017 1.29966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.06285207D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27152691D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.87882 A3 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A20 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 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0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.151118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743859 2.565065 2 9 0 -3.543915 -1.092361 1.743321 3 9 0 -7.012268 -1.094040 -1.394635 4 8 0 -0.864935 0.257807 -1.278716 5 7 0 -2.114321 2.041054 0.697248 6 7 0 1.541049 -1.028292 0.241966 7 7 0 -1.823926 2.732768 -0.429247 8 7 0 -3.466192 3.759437 0.714445 9 7 0 8.629790 0.991851 -1.645790 10 6 0 -1.554002 -0.222513 -0.148060 11 6 0 -0.891259 -1.574436 0.258635 12 6 0 -1.417093 0.803482 1.000058 13 6 0 -3.033842 -0.459031 -0.479761 14 6 0 -0.807076 -2.534113 -0.932191 15 6 0 0.474434 -1.400011 0.874073 16 6 0 -3.958614 -0.880194 0.471255 17 6 0 -3.520151 -0.263913 -1.771321 18 6 0 2.646797 -0.984825 1.067098 19 6 0 -5.295201 -1.101226 0.199463 20 6 0 -4.854835 -0.472622 -2.096974 21 6 0 -3.095958 2.667844 1.360314 22 6 0 2.403129 -1.339597 2.362627 23 6 0 -5.719292 -0.887638 -1.100499 24 6 0 3.942750 -0.568977 0.499850 25 6 0 -2.662279 3.750471 -0.374556 26 6 0 5.123744 -0.629180 1.248023 27 6 0 4.000744 -0.101153 -0.816913 28 6 0 6.329856 -0.228381 0.701850 29 6 0 5.202450 0.301288 -1.373856 30 6 0 6.374292 0.240263 -0.615002 31 6 0 7.622231 0.655996 -1.185720 32 1 0 -1.536915 -2.014340 1.022459 33 1 0 -0.359587 1.030082 1.142983 34 1 0 -1.830284 0.414713 1.928977 35 1 0 -0.148698 -2.126466 -1.698747 36 1 0 -1.794602 -2.698543 -1.367323 37 1 0 -0.410382 -3.498523 -0.607851 38 1 0 -1.055012 1.212090 -1.357875 39 1 0 -2.820812 0.053000 -2.534428 40 1 0 -5.976135 -1.427327 0.975006 41 1 0 -5.224469 -0.319210 -3.103414 42 1 0 -3.498436 2.302323 2.294166 43 1 0 3.089276 -1.380444 3.194718 44 1 0 -2.688774 4.508202 -1.144608 45 1 0 5.108292 -0.998726 2.266742 46 1 0 3.087347 -0.056658 -1.396358 47 1 0 7.239447 -0.279394 1.288845 48 1 0 5.237928 0.664140 -2.394561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417497 0.000000 3 F 8.735701 4.677205 0.000000 4 O 4.623920 4.258238 6.295287 0.000000 5 N 5.099334 3.599485 6.180184 2.940301 0.000000 6 N 2.557119 5.302361 8.708732 3.123344 4.794778 7 N 5.968025 4.723349 6.518845 2.786879 1.353436 8 N 7.173885 4.960300 6.370174 4.795899 2.186479 9 N 9.346068 12.807385 15.782522 9.530129 11.046565 10 C 3.869310 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077868 6.358525 2.391915 3.841879 12 C 3.690910 2.944492 6.375040 2.407375 1.452379 13 C 5.021835 2.367145 4.131357 2.419988 2.912266 14 C 3.907864 4.089902 6.386867 2.813937 5.029524 15 C 1.747039 4.122786 7.828881 3.029318 4.309739 16 C 5.222608 1.354674 3.584979 3.732063 3.462106 17 C 6.261443 3.611038 3.609139 2.750459 3.658286 18 C 2.535371 6.228463 9.968430 4.402185 5.653404 19 C 6.520807 2.334647 2.342973 4.864077 4.498856 20 C 7.398286 4.104930 2.352436 4.137920 4.651522 21 C 5.973710 3.806113 6.089253 4.213102 1.340199 22 C 1.716439 5.984312 10.140366 5.146972 5.882996 23 C 7.482402 3.586292 1.341978 4.990850 4.980456 24 C 3.982000 7.607252 11.130013 5.192369 6.598434 25 C 7.103119 5.358704 6.590315 4.030714 2.090724 26 C 4.704289 8.694146 12.429100 6.560139 7.734539 27 C 4.972034 8.028646 11.072760 4.900708 6.654003 28 C 6.077263 9.966066 13.533547 7.478237 8.743826 29 C 6.288565 9.389247 12.294174 6.068287 7.800731 30 C 6.761106 10.281459 13.475466 7.269610 8.776184 31 C 8.190989 11.675566 14.740246 8.497010 10.013211 32 H 2.769558 2.323303 6.055476 3.302971 4.109183 33 H 3.307911 3.873643 7.430314 2.591604 2.073605 34 H 3.421696 2.289601 6.338430 3.353478 2.059810 35 H 4.373706 4.944158 6.947444 2.524713 5.193524 36 H 4.778744 3.913569 5.458866 3.100344 5.179618 37 H 3.806111 4.597461 7.070040 3.842745 5.940842 38 H 5.232154 4.595927 6.388152 0.976243 2.456186 39 H 6.478039 4.487078 4.492565 2.333284 3.859432 40 H 6.916149 2.572587 2.607653 5.834664 5.198117 41 H 8.356038 5.187761 2.591623 4.761094 5.448751 42 H 5.871225 3.439386 6.122871 4.886804 2.129362 43 H 2.452216 6.796232 11.098891 6.191225 6.709801 44 H 8.040931 6.359064 7.080977 4.627119 3.131971 45 H 4.434234 8.668530 12.661862 7.058936 7.991853 46 H 4.900542 7.409716 10.152753 3.966517 5.986730 47 H 6.776526 10.823509 14.525016 8.518331 9.655436 48 H 7.110699 9.865502 12.416052 6.217326 8.093870 6 7 8 9 10 6 N 0.000000 7 N 5.091086 0.000000 8 N 6.943922 2.249249 0.000000 9 N 7.608867 10.667284 12.631035 0.000000 10 C 3.221916 2.980874 4.500701 10.364724 0.000000 11 C 2.492925 4.460388 5.940392 10.043060 1.559592 12 C 3.560998 2.435276 3.608054 10.391144 1.545828 13 C 4.666323 3.413800 4.405511 11.811223 1.534891 14 C 3.026522 5.387669 7.027879 10.099311 2.552696 15 C 1.294373 4.905198 6.494145 8.864567 2.558479 16 C 5.506433 4.292003 4.672022 12.901719 2.568706 17 C 5.500304 3.695733 4.729618 12.215310 2.549987 18 C 1.380366 6.003908 7.746033 6.860264 4.438969 19 C 6.836771 5.210042 5.218862 14.201807 3.858688 20 C 6.832770 4.716169 5.267136 13.571418 3.841395 21 C 6.034398 2.196545 1.321286 12.220425 3.606519 22 C 2.310260 6.499747 7.947678 7.763657 4.817709 23 C 7.384751 5.360205 5.474102 14.481919 4.324253 24 C 2.458788 6.709642 8.583335 5.385936 5.545639 25 C 6.394110 1.319677 1.353617 11.693454 4.130881 26 C 3.742612 7.898484 9.660832 4.826412 6.834232 27 C 2.833886 6.489081 8.544258 4.828019 5.596186 28 C 4.876887 8.748254 10.576645 3.505721 7.929540 29 C 4.217170 7.494955 9.563742 3.506777 6.886697 30 C 5.069898 8.570756 10.535044 2.591270 7.955504 31 C 6.469613 9.701294 11.670266 1.157428 9.276410 32 H 3.324955 4.972411 6.095366 10.932458 2.140340 33 H 2.942983 2.741411 4.157406 9.412100 2.159262 34 H 4.036602 3.306757 3.916435 11.069110 2.190085 35 H 2.797785 5.294353 7.174477 9.316038 2.829231 36 H 4.062772 5.511804 6.988095 11.061849 2.770418 37 H 3.260723 6.392104 7.985263 10.147191 3.500217 38 H 3.783957 1.940630 4.073976 9.691584 1.941836 39 H 5.282366 3.550596 4.970852 11.523342 2.715781 40 H 7.563374 6.043108 5.768035 15.035094 4.718910 41 H 7.580673 5.294283 5.856871 13.992286 4.713363 42 H 6.379727 3.225871 2.149358 12.819300 4.014982 43 H 3.352576 7.361467 8.691623 7.730174 5.837380 44 H 7.103995 2.100444 2.149675 11.862791 4.965931 45 H 4.101928 8.321541 9.928319 5.627722 7.128811 46 H 2.453408 5.730341 7.871909 5.646261 4.809145 47 H 5.841964 9.704107 11.456562 3.487292 8.910257 48 H 4.845876 7.616525 9.747230 3.488952 7.208553 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529364 0.000000 14 C 1.531710 3.904517 3.077198 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391766 3.825873 4.481561 17 C 3.570612 3.639056 1.393805 3.635757 4.923977 18 C 3.676831 4.440466 5.910912 4.280968 2.220089 19 C 4.429688 4.394153 2.446938 4.845315 5.816620 20 C 4.740552 4.799804 2.435483 4.689437 6.171571 21 C 4.906255 2.534603 3.628647 6.128207 5.434296 22 C 3.915983 4.587317 6.198002 4.752696 2.437069 23 C 5.062493 5.077513 2.789384 5.183538 6.521020 24 C 4.943356 5.555337 7.045889 5.336042 3.586066 25 C 5.647308 3.482068 4.227178 6.576377 6.158369 26 C 6.168684 6.700490 8.340288 6.599752 4.727589 27 C 5.221021 5.785560 7.051747 5.389593 4.120840 28 C 7.358859 7.821055 9.440776 7.676086 5.973972 29 C 6.581539 7.050250 8.319495 6.659502 5.504701 30 C 7.539536 7.976924 9.435056 7.705181 6.302076 31 C 8.918548 9.301009 10.737483 9.016335 7.717571 32 H 1.092618 2.820458 2.629914 2.150230 2.108304 33 H 2.801474 1.090914 3.464447 4.148503 2.583264 34 H 2.761978 1.088466 2.830901 4.234243 3.117334 35 H 2.165059 4.180547 3.548284 1.089608 2.745075 36 H 2.173335 4.243959 2.709039 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717122 38 H 3.225624 2.420313 2.734867 3.778454 3.760833 39 H 3.764695 3.876370 2.128195 3.649034 4.958606 40 H 5.137197 5.075628 3.422139 5.619746 6.451417 41 H 5.626338 5.709206 3.420811 5.397534 7.033210 42 H 5.096078 2.872842 3.941521 6.406552 5.613166 43 H 4.950038 5.467489 7.200234 5.791709 3.496165 44 H 6.496048 4.465614 5.023394 7.292469 6.999138 45 H 6.352837 6.887169 8.609814 6.897982 4.855223 46 H 4.568584 5.174228 6.202500 4.638940 3.713053 47 H 8.297400 8.728786 10.425963 8.646577 6.869732 48 H 7.043977 7.472092 8.564470 6.993527 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633056 6.826975 0.000000 19 C 1.381734 2.781346 7.990098 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758081 4.310716 6.812283 4.515543 4.990893 22 C 6.652828 7.302868 1.365149 8.000024 8.562578 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907542 7.806803 1.474515 9.258145 9.173346 25 C 4.882513 4.336147 7.258628 5.549841 5.060488 26 C 9.118970 9.163339 2.508882 10.482210 10.525472 27 C 8.100473 7.582958 2.482649 9.404667 8.955324 28 C 10.311676 10.155811 3.777637 11.668599 11.532146 29 C 9.419418 8.749926 3.760812 10.707150 10.112904 30 C 10.450088 9.974532 4.269019 11.774549 11.348910 31 C 11.799213 11.195617 5.702844 13.109791 12.561105 32 H 2.730338 3.847393 4.308751 3.954215 4.807947 33 H 4.129572 4.489627 3.619938 5.458295 5.741314 34 H 2.886439 4.124123 4.769255 4.158718 5.113077 35 H 4.558241 3.852411 4.094879 5.580395 5.004149 36 H 3.371900 3.011338 5.346892 4.154568 3.853848 37 H 4.539831 4.635411 4.297729 5.500931 5.579133 38 H 4.019238 2.902832 4.940680 5.075031 4.221751 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634769 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696374 4.807724 7.076363 4.381813 5.368635 43 H 7.572335 8.342225 2.208861 8.907804 9.588277 44 H 5.767002 4.884366 7.970778 6.329744 5.514293 45 H 9.243734 9.554891 2.738302 10.607394 10.889569 46 H 7.335650 6.621374 2.669118 8.596795 7.983868 47 H 11.243931 11.186323 4.651800 12.608710 12.560763 48 H 9.755729 8.829137 4.627757 10.990554 10.160938 21 22 23 24 25 21 C 0.000000 22 C 6.877803 0.000000 23 C 5.057562 8.841450 0.000000 24 C 7.794922 2.536577 9.798862 0.000000 25 C 2.090439 7.685006 5.602176 7.940316 0.000000 26 C 8.857002 3.024695 11.097467 1.399334 9.079442 27 C 7.922805 3.767704 9.755925 1.398602 7.708863 28 C 9.882695 4.405924 12.201026 2.419729 9.891836 29 C 9.052064 4.948738 10.989664 2.419707 8.645776 30 C 9.973999 5.208874 12.155766 2.794667 9.697371 31 C 11.198634 6.619077 13.430797 4.228509 10.770558 32 H 4.946474 4.216073 4.823763 5.691126 6.037479 33 H 3.196439 3.838686 6.118602 4.634729 3.873736 34 H 2.646112 4.602982 5.098846 6.028098 4.138328 35 H 6.405435 4.860633 5.737953 4.898933 6.527631 36 H 6.158866 5.777561 4.330561 6.398327 6.582418 37 H 7.007858 4.626073 5.936661 5.362741 7.594299 38 H 3.697734 5.684363 5.121582 5.621473 3.161267 39 H 4.699163 7.294521 3.367809 7.439050 4.285029 40 H 5.021384 8.493836 2.159851 9.967287 6.293850 41 H 5.777362 9.439230 2.140006 9.853111 5.529357 42 H 1.080589 6.935181 5.160601 8.175278 3.149344 43 H 7.616482 1.079278 9.812371 2.940953 8.493904 44 H 3.134861 8.510283 6.188786 8.512291 1.080665 45 H 9.031891 2.728240 11.339630 2.159879 9.482252 46 H 7.297631 4.030391 8.850703 2.142379 6.971120 47 H 10.747647 5.066262 13.191203 3.402144 10.819007 48 H 9.357755 5.889133 11.141960 3.402306 8.718895 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140785 8.073322 7.518212 8.387593 33 H 5.729844 4.912573 6.821069 6.148324 7.004246 34 H 7.064837 6.465827 8.276913 7.770516 8.591701 35 H 6.222859 4.700787 7.165003 5.885094 7.023199 36 H 7.680222 6.374592 8.740137 7.613000 8.713977 37 H 6.504149 5.571702 7.605259 6.821232 7.746637 38 H 6.953992 5.251468 7.800878 6.323421 7.529333 39 H 8.825434 7.036138 9.710170 8.110568 9.395169 40 H 11.131886 10.222907 12.367275 11.552750 12.563520 41 H 11.230165 9.506850 12.165144 10.587589 11.875878 42 H 9.166794 8.467184 10.273035 9.652147 10.496957 43 H 2.914289 4.308195 4.247705 5.307127 5.285072 44 H 9.651570 8.130386 10.352792 8.945507 10.031697 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.322993 3.266363 0.000000 34 H 9.955380 2.609241 1.777474 0.000000 35 H 8.269984 3.056907 4.252493 4.737690 0.000000 36 H 9.998133 2.499119 4.718426 4.534229 1.773728 37 H 9.061834 2.475840 4.855539 4.874939 1.772307 38 H 8.696748 4.038326 2.602121 3.469907 3.476140 39 H 10.547026 4.309726 4.531630 4.586281 3.548045 40 H 13.925679 4.478115 6.132917 4.635866 6.449556 41 H 13.025601 5.787431 6.596935 6.114254 5.568008 42 H 11.768145 4.909010 3.577176 2.545420 6.839464 43 H 6.624425 5.149968 4.681337 5.387649 5.914983 44 H 11.007179 6.968968 4.770272 5.190431 7.125859 45 H 4.580119 6.836555 5.939411 7.089127 6.680782 46 H 4.595369 5.573777 4.417082 5.955093 3.853250 47 H 2.673005 8.950169 7.712414 9.118748 8.180591 48 H 2.673250 8.046663 6.631765 8.289440 6.106340 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979966 4.813310 0.000000 39 H 3.160099 4.704805 2.417812 0.000000 40 H 4.958600 6.145966 6.051967 4.946065 0.000000 41 H 4.520976 6.285802 4.772437 2.497970 4.292602 42 H 6.427924 7.183842 4.527288 5.369725 4.667918 43 H 6.811892 5.585105 6.680004 8.355060 9.333327 44 H 7.265418 8.341871 3.684972 4.668817 7.108446 45 H 7.984094 6.705821 7.484108 9.328882 11.167667 46 H 5.551020 4.970139 4.332475 6.017771 9.468305 47 H 9.722220 8.513526 8.833329 10.767391 13.269056 48 H 7.862527 7.240408 6.401254 8.083090 11.894680 41 42 43 44 45 41 H 0.000000 42 H 6.243836 0.000000 43 H 10.483847 7.600771 0.000000 44 H 5.794012 4.164927 9.321575 0.000000 45 H 11.664745 9.218104 2.254611 10.136952 0.000000 46 H 8.489362 7.909317 4.778115 7.366471 4.288357 47 H 13.215246 11.089547 4.697720 11.287708 2.452660 48 H 10.532388 10.049470 6.327485 8.897853 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747185 0.0627369 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4857918966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1640 1445. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000500 -0.000002759 -0.000002031 2 9 0.000000389 -0.000001985 -0.000000489 3 9 -0.000000254 0.000001187 0.000000333 4 8 -0.000000279 0.000001292 0.000000479 5 7 0.000000122 -0.000000853 0.000002510 6 7 0.000000135 -0.000000240 -0.000001250 7 7 -0.000000371 0.000000334 0.000003350 8 7 0.000000012 -0.000000687 0.000004672 9 7 -0.000000224 0.000002157 -0.000000624 10 6 0.000000039 0.000000050 0.000000298 11 6 0.000000146 -0.000000271 -0.000001371 12 6 0.000000133 -0.000001078 0.000001210 13 6 -0.000000019 0.000000443 0.000000087 14 6 -0.000000049 0.000000917 -0.000002470 15 6 0.000000282 -0.000000957 -0.000001434 16 6 0.000000149 -0.000000778 0.000000337 17 6 -0.000000412 0.000001745 0.000000408 18 6 0.000000135 -0.000001081 -0.000001640 19 6 0.000000003 -0.000000433 -0.000000081 20 6 -0.000000470 0.000001994 0.000000607 21 6 0.000000289 -0.000001788 0.000003686 22 6 0.000000588 -0.000002407 -0.000001721 23 6 -0.000000074 0.000000966 0.000000152 24 6 0.000000135 -0.000000412 -0.000001293 25 6 -0.000000152 0.000000174 0.000004642 26 6 0.000000340 -0.000001184 -0.000001615 27 6 -0.000000178 0.000001057 -0.000000801 28 6 0.000000166 -0.000000495 -0.000001572 29 6 -0.000000085 0.000001696 -0.000000496 30 6 0.000000014 0.000000958 -0.000000997 31 6 -0.000000716 0.000001366 -0.000000517 32 1 0.000000249 -0.000001189 -0.000001761 33 1 0.000000151 -0.000001242 0.000001282 34 1 0.000000339 -0.000002213 0.000000916 35 1 -0.000000250 0.000001793 -0.000002139 36 1 -0.000000176 0.000001366 -0.000002427 37 1 0.000000012 0.000000629 -0.000003549 38 1 -0.000000297 0.000001423 0.000001622 39 1 -0.000000488 0.000002547 0.000000724 40 1 0.000000258 -0.000001300 -0.000000230 41 1 -0.000000592 0.000003074 0.000000823 42 1 0.000000305 -0.000002608 0.000003337 43 1 0.000000716 -0.000003276 -0.000001970 44 1 -0.000000411 0.000001094 0.000005425 45 1 0.000000475 -0.000002273 -0.000002001 46 1 -0.000000293 0.000001615 -0.000000565 47 1 0.000000242 -0.000001132 -0.000001659 48 1 -0.000000531 0.000002766 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005425 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000071 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 57 DE= -2.36D-11 DEPred=-1.15D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00131 0.00294 0.00318 0.00444 0.00541 Eigenvalues --- 0.00720 0.01012 0.01247 0.01528 0.01572 Eigenvalues --- 0.01805 0.01839 0.02024 0.02113 0.02124 Eigenvalues --- 0.02173 0.02184 0.02198 0.02214 0.02222 Eigenvalues --- 0.02230 0.02236 0.02239 0.02262 0.02272 Eigenvalues --- 0.02278 0.02303 0.02312 0.02327 0.02504 Eigenvalues --- 0.02527 0.02549 0.02848 0.02957 0.03923 Eigenvalues --- 0.04908 0.04954 0.05414 0.05584 0.05676 Eigenvalues --- 0.05727 0.05879 0.06362 0.06668 0.07314 Eigenvalues --- 0.07547 0.08161 0.08487 0.09360 0.12460 Eigenvalues --- 0.14429 0.15054 0.15225 0.15979 0.15993 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16013 Eigenvalues --- 0.16030 0.16091 0.16138 0.16691 0.16950 Eigenvalues --- 0.17777 0.19142 0.20685 0.21741 0.21990 Eigenvalues --- 0.22657 0.22798 0.23135 0.23790 0.24008 Eigenvalues --- 0.24141 0.24566 0.24859 0.24880 0.25021 Eigenvalues --- 0.25089 0.25851 0.26137 0.26758 0.27239 Eigenvalues --- 0.27733 0.28573 0.29443 0.30012 0.31298 Eigenvalues --- 0.32131 0.32591 0.33971 0.34569 0.34644 Eigenvalues --- 0.34725 0.34804 0.34906 0.34984 0.35143 Eigenvalues --- 0.35513 0.35528 0.35550 0.35602 0.35628 Eigenvalues --- 0.35694 0.35746 0.35801 0.36005 0.36215 Eigenvalues --- 0.36339 0.40645 0.42209 0.42645 0.42864 Eigenvalues --- 0.43143 0.43289 0.44660 0.45704 0.46309 Eigenvalues --- 0.46783 0.47105 0.47542 0.47944 0.48158 Eigenvalues --- 0.48308 0.49280 0.49741 0.50525 0.52127 Eigenvalues --- 0.52925 0.53428 0.55228 0.56368 0.61502 Eigenvalues --- 0.63416 0.66934 1.29813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.08300762D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16453 0.83547 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 0.00000 2.74460 R9 2.53261 0.00000 -0.00000 0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 0.00000 -0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 -0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 -0.00000 0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 0.00000 2.63006 R25 2.63391 0.00000 -0.00000 0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 -0.00000 0.00000 2.57976 R33 2.78643 0.00000 -0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 -0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 0.00000 -0.00000 2.64298 R42 2.04216 0.00000 0.00000 -0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 -0.00000 0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 0.00000 -0.00000 2.64075 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0.00000 0.00162 D80 -3.13980 0.00000 -0.00000 -0.00000 -0.00000 -3.13980 D81 -0.00055 0.00000 -0.00000 0.00000 -0.00000 -0.00055 D82 -3.14096 0.00000 -0.00000 0.00000 -0.00000 -3.14096 D83 3.13258 -0.00000 -0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 -0.00000 -0.00000 0.00000 -0.00000 -0.00782 D85 0.00187 -0.00000 0.00000 -0.00000 0.00000 0.00187 D86 -3.13368 0.00000 0.00000 -0.00000 0.00000 -3.13368 D87 3.13831 -0.00000 -0.00000 0.00000 -0.00000 3.13831 D88 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D89 -3.03092 0.00000 0.00003 0.00000 0.00004 -3.03089 D90 0.11138 0.00000 0.00003 0.00000 0.00004 0.11142 D91 0.11602 0.00000 0.00004 0.00000 0.00004 0.11606 D92 -3.02486 0.00000 0.00004 0.00000 0.00004 -3.02482 D93 -3.14149 -0.00000 0.00000 -0.00000 0.00000 -3.14149 D94 0.00160 -0.00000 0.00000 -0.00000 0.00000 0.00160 D95 -0.00007 0.00000 0.00000 -0.00000 0.00000 -0.00007 D96 -3.14016 -0.00000 0.00000 -0.00000 0.00000 -3.14016 D97 3.14100 -0.00000 -0.00000 0.00000 -0.00000 3.14100 D98 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D99 -0.00176 -0.00000 -0.00000 0.00000 -0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 0.00000 -0.00000 0.00000 -3.13574 D102 0.01327 0.00000 0.00000 -0.00000 0.00000 0.01327 D103 0.00514 -0.00000 0.00000 -0.00000 0.00000 0.00514 D104 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D105 3.13683 -0.00000 -0.00000 0.00000 -0.00000 3.13683 D106 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D107 -0.00407 -0.00000 -0.00000 0.00000 -0.00000 -0.00407 D108 3.13929 0.00000 -0.00000 0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 -0.00000 0.00000 -0.00000 -0.00279 D110 -3.14075 0.00000 -0.00000 0.00000 0.00000 -3.14075 D111 3.13150 0.00000 -0.00000 -0.00000 -0.00000 3.13149 D112 -0.00647 -0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00067 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 -0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.617483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743864 2.565068 2 9 0 -3.543913 -1.092354 1.743326 3 9 0 -7.012272 -1.094040 -1.394623 4 8 0 -0.864935 0.257793 -1.278723 5 7 0 -2.114313 2.041055 0.697233 6 7 0 1.541047 -1.028295 0.241968 7 7 0 -1.823918 2.732760 -0.429267 8 7 0 -3.466173 3.759447 0.714425 9 7 0 8.629782 0.991878 -1.645780 10 6 0 -1.554002 -0.222518 -0.148063 11 6 0 -0.891261 -1.574441 0.258639 12 6 0 -1.417089 0.803482 1.000050 13 6 0 -3.033843 -0.459035 -0.479760 14 6 0 -0.807079 -2.534123 -0.932184 15 6 0 0.474433 -1.400015 0.874076 16 6 0 -3.958614 -0.880192 0.471260 17 6 0 -3.520154 -0.263922 -1.771319 18 6 0 2.646795 -0.984829 1.067100 19 6 0 -5.295202 -1.101222 0.199472 20 6 0 -4.854839 -0.472630 -2.096969 21 6 0 -3.095943 2.667855 1.360300 22 6 0 2.403128 -1.339601 2.362629 23 6 0 -5.719295 -0.887640 -1.100491 24 6 0 3.942746 -0.568977 0.499853 25 6 0 -2.662265 3.750469 -0.374579 26 6 0 5.123748 -0.629219 1.248011 27 6 0 4.000732 -0.101108 -0.816895 28 6 0 6.329859 -0.228414 0.701840 29 6 0 5.202438 0.301340 -1.373836 30 6 0 6.374286 0.240277 -0.614996 31 6 0 7.622223 0.656017 -1.185712 32 1 0 -1.536917 -2.014342 1.022464 33 1 0 -0.359583 1.030079 1.142973 34 1 0 -1.830281 0.414719 1.928971 35 1 0 -0.148700 -2.126480 -1.698741 36 1 0 -1.794605 -2.698552 -1.367316 37 1 0 -0.410387 -3.498532 -0.607840 38 1 0 -1.055009 1.212076 -1.357886 39 1 0 -2.820815 0.052985 -2.534430 40 1 0 -5.976135 -1.427318 0.975018 41 1 0 -5.224475 -0.319222 -3.103409 42 1 0 -3.498419 2.302343 2.294155 43 1 0 3.089276 -1.380446 3.194719 44 1 0 -2.688758 4.508195 -1.144635 45 1 0 5.108302 -0.998804 2.266716 46 1 0 3.087330 -0.056584 -1.396329 47 1 0 7.239455 -0.279459 1.288824 48 1 0 5.237909 0.664228 -2.394529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417496 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623924 4.258239 6.295287 0.000000 5 N 5.099340 3.599488 6.180185 2.940301 0.000000 6 N 2.557119 5.302357 8.708732 3.123343 4.794771 7 N 5.968031 4.723351 6.518844 2.786878 1.353436 8 N 7.173890 4.960308 6.370184 4.795900 2.186479 9 N 9.346067 12.807377 15.782521 9.530124 11.046540 10 C 3.869313 2.879880 5.666231 1.408512 2.480370 11 C 2.834292 3.077867 6.358525 2.391915 3.841879 12 C 3.690915 2.944492 6.375039 2.407375 1.452379 13 C 5.021836 2.367145 4.131357 2.419988 2.912267 14 C 3.907862 4.089904 6.386871 2.813935 5.029524 15 C 1.747038 4.122784 7.828880 3.029320 4.309738 16 C 5.222608 1.354674 3.584980 3.732063 3.462108 17 C 6.261445 3.611038 3.609139 2.750459 3.658286 18 C 2.535371 6.228459 9.968429 4.402186 5.653399 19 C 6.520806 2.334647 2.342973 4.864077 4.498858 20 C 7.398286 4.104930 2.352436 4.137920 4.651522 21 C 5.973716 3.806121 6.089261 4.213103 1.340199 22 C 1.716439 5.984310 10.140366 5.146975 5.882997 23 C 7.482402 3.586292 1.341979 4.990850 4.980457 24 C 3.982000 7.607247 11.130012 5.192368 6.598424 25 C 7.103125 5.358709 6.590321 4.030714 2.090724 26 C 4.704289 8.694146 12.429101 6.560145 7.734549 27 C 4.972033 8.028634 11.072757 4.900695 6.653963 28 C 6.077263 9.966065 13.533548 7.478241 8.743829 29 C 6.288564 9.389234 12.294171 6.068275 7.800691 30 C 6.761105 10.281452 13.475465 7.269606 8.776165 31 C 8.190988 11.675558 14.740245 8.497005 10.013189 32 H 2.769558 2.323302 6.055475 3.302971 4.109185 33 H 3.307917 3.873642 7.430313 2.591605 2.073605 34 H 3.421702 2.289600 6.338428 3.353478 2.059811 35 H 4.373703 4.944159 6.947449 2.524711 5.193522 36 H 4.778742 3.913572 5.458869 3.100340 5.179618 37 H 3.806107 4.597462 7.070042 3.842744 5.940842 38 H 5.232159 4.595928 6.388153 0.976243 2.456185 39 H 6.478041 4.487078 4.492565 2.333284 3.859431 40 H 6.916148 2.572587 2.607652 5.834664 5.198119 41 H 8.356039 5.187761 2.591623 4.761094 5.448751 42 H 5.871231 3.439397 6.122881 4.886807 2.129362 43 H 2.452216 6.796229 11.098891 6.191228 6.709802 44 H 8.040937 6.359069 7.080982 4.627118 3.131972 45 H 4.434233 8.668535 12.661863 7.058947 7.991882 46 H 4.900541 7.409699 10.152748 3.966493 5.986667 47 H 6.776526 10.823511 14.525019 8.518338 9.655452 48 H 7.110698 9.865486 12.416048 6.217308 8.093813 6 7 8 9 10 6 N 0.000000 7 N 5.091079 0.000000 8 N 6.943913 2.249248 0.000000 9 N 7.608867 10.667259 12.630999 0.000000 10 C 3.221913 2.980873 4.500703 10.364717 0.000000 11 C 2.492925 4.460387 5.940394 10.043060 1.559592 12 C 3.560992 2.435276 3.608054 10.391127 1.545828 13 C 4.666322 3.413799 4.405517 11.811218 1.534891 14 C 3.026524 5.387666 7.027882 10.099318 2.552696 15 C 1.294373 4.905197 6.494144 8.864567 2.558479 16 C 5.506431 4.292004 4.672031 12.901713 2.568707 17 C 5.500304 3.695731 4.729624 12.215307 2.549987 18 C 1.380366 6.003904 7.746025 6.860264 4.438967 19 C 6.836770 5.210043 5.218872 14.201802 3.858688 20 C 6.832770 4.716168 5.267144 13.571417 3.841396 21 C 6.034390 2.196545 1.321286 12.220394 3.606522 22 C 2.310260 6.499749 7.947677 7.763656 4.817710 23 C 7.384750 5.360205 5.474111 14.481917 4.324253 24 C 2.458788 6.709631 8.583320 5.385936 5.545635 25 C 6.394102 1.319677 1.353617 11.693421 4.130882 26 C 3.742610 7.898496 9.660841 4.826412 6.834235 27 C 2.833888 6.489038 8.544209 4.828019 5.596173 28 C 4.876886 8.748259 10.576645 3.505721 7.929542 29 C 4.217171 7.494911 9.563689 3.506777 6.886685 30 C 5.069898 8.570737 10.535016 2.591270 7.955499 31 C 6.469613 9.701271 11.670233 1.157428 9.276403 32 H 3.324955 4.972411 6.095371 10.932459 2.140340 33 H 2.942975 2.741413 4.157404 9.412081 2.159262 34 H 4.036597 3.306757 3.916436 11.069095 2.190084 35 H 2.797786 5.294350 7.174478 9.316045 2.829231 36 H 4.062773 5.511801 6.988100 11.061855 2.770417 37 H 3.260727 6.392102 7.985266 10.147204 3.500217 38 H 3.783953 1.940627 4.073976 9.691571 1.941836 39 H 5.282366 3.550593 4.970856 11.523341 2.715781 40 H 7.563372 6.043110 5.768046 15.035088 4.718910 41 H 7.580674 5.294282 5.856878 13.992287 4.713363 42 H 6.379720 3.225871 2.149358 12.819269 4.014986 43 H 3.352576 7.361469 8.691621 7.730172 5.837381 44 H 7.103987 2.100444 2.149675 11.862755 4.965932 45 H 4.101924 8.321573 9.928352 5.627722 7.128819 46 H 2.453413 5.730271 7.871834 5.646261 4.809124 47 H 5.841962 9.704125 11.456577 3.487292 8.910262 48 H 4.845878 7.616461 9.747154 3.488951 7.208535 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529364 0.000000 14 C 1.531710 3.904517 3.077199 0.000000 15 C 1.508080 2.906738 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825875 4.481560 17 C 3.570613 3.639055 1.393805 3.635759 4.923977 18 C 3.676831 4.440462 5.910911 4.280968 2.220089 19 C 4.429688 4.394153 2.446938 4.845317 5.816619 20 C 4.740552 4.799804 2.435483 4.689440 6.171572 21 C 4.906257 2.534604 3.628653 6.128210 5.434295 22 C 3.915983 4.587319 6.198002 4.752695 2.437069 23 C 5.062493 5.077513 2.789383 5.183541 6.521020 24 C 4.943356 5.555329 7.045887 5.336044 3.586066 25 C 5.647308 3.482068 4.227181 6.576377 6.158368 26 C 6.168682 6.700498 8.340290 6.599743 4.727588 27 C 5.221023 5.785531 7.051739 5.389610 4.120841 28 C 7.358858 7.821058 9.440777 7.676080 5.973971 29 C 6.581541 7.050221 8.319486 6.659519 5.504702 30 C 7.539537 7.976911 9.435052 7.705187 6.302076 31 C 8.918548 9.300993 10.737479 9.016341 7.717571 32 H 1.092618 2.820460 2.629913 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148501 2.583262 34 H 2.761979 1.088466 2.830900 4.234244 3.117333 35 H 2.165059 4.180546 3.548286 1.089608 2.745074 36 H 2.173335 4.243959 2.709041 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717123 38 H 3.225623 2.420312 2.734867 3.778452 3.760834 39 H 3.764695 3.876369 2.128195 3.649035 4.958607 40 H 5.137197 5.075628 3.422139 5.619749 6.451415 41 H 5.626339 5.709205 3.420811 5.397536 7.033211 42 H 5.096083 2.872843 3.941528 6.406558 5.613166 43 H 4.950038 5.467490 7.200235 5.791708 3.496166 44 H 6.496048 4.465614 5.023397 7.292468 6.999137 45 H 6.352832 6.887191 8.609820 6.897963 4.855220 46 H 4.568588 5.174180 6.202485 4.638971 3.713056 47 H 8.297397 8.728798 10.425967 8.646565 6.869730 48 H 7.043980 7.472051 8.564457 6.993552 6.134784 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633053 6.826975 0.000000 19 C 1.381734 2.781346 7.990096 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758089 4.310721 6.812276 4.515551 4.990899 22 C 6.652827 7.302869 1.365149 8.000023 8.562579 23 C 2.360180 2.382279 8.642878 1.383971 1.382926 24 C 7.907539 7.806803 1.474515 9.258142 9.173346 25 C 4.882518 4.336150 7.258622 5.549847 5.060492 26 C 9.118971 9.163343 2.508881 10.482211 10.525475 27 C 8.100464 7.582953 2.482649 9.404660 8.955321 28 C 10.311676 10.155813 3.777637 11.668599 11.532148 29 C 9.419409 8.749921 3.760812 10.707143 10.112901 30 C 10.450083 9.974530 4.269019 11.774546 11.348909 31 C 11.799207 11.195616 5.702844 13.109786 12.561104 32 H 2.730337 3.847392 4.308751 3.954214 4.807946 33 H 4.129571 4.489627 3.619933 5.458294 5.741315 34 H 2.886437 4.124121 4.769251 4.158716 5.113075 35 H 4.558244 3.852415 4.094879 5.580399 5.004154 36 H 3.371903 3.011339 5.346892 4.154572 3.853850 37 H 4.539832 4.635412 4.297731 5.500933 5.579135 38 H 4.019239 2.902833 4.940678 5.075031 4.221752 39 H 3.346577 1.082517 6.628939 3.863807 2.145902 40 H 2.150235 3.863638 8.634766 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696384 4.807730 7.076356 4.381824 5.368642 43 H 7.572334 8.342226 2.208861 8.907802 9.588278 44 H 5.767006 4.884368 7.970772 6.329750 5.514296 45 H 9.243738 9.554896 2.738301 10.607397 10.889572 46 H 7.335636 6.621364 2.669119 8.596784 7.983862 47 H 11.243934 11.186327 4.651800 12.608712 12.560767 48 H 9.755717 8.829129 4.627757 10.990544 10.160933 21 22 23 24 25 21 C 0.000000 22 C 6.877801 0.000000 23 C 5.057570 8.841449 0.000000 24 C 7.794908 2.536577 9.798861 0.000000 25 C 2.090439 7.685007 5.602181 7.940303 0.000000 26 C 8.857010 3.024696 11.097469 1.399334 9.079453 27 C 7.922761 3.767702 9.755920 1.398602 7.708815 28 C 9.882696 4.405924 12.201027 2.419729 9.891839 29 C 9.052017 4.948736 10.989660 2.419707 8.645725 30 C 9.973975 5.208873 12.155764 2.794667 9.697345 31 C 11.198605 6.619076 13.430795 4.228509 10.770528 32 H 4.946479 4.216074 4.823761 5.691126 6.037481 33 H 3.196437 3.838687 6.118602 4.634719 3.873736 34 H 2.646112 4.602983 5.098843 6.028091 4.138329 35 H 6.405437 4.860631 5.737957 4.898935 6.527630 36 H 6.158871 5.777561 4.330564 6.398329 6.582418 37 H 7.007861 4.626072 5.936662 5.362747 7.594299 38 H 3.697734 5.684365 5.121583 5.621468 3.161266 39 H 4.699166 7.294523 3.367809 7.439051 4.285030 40 H 5.021393 8.493834 2.159851 9.967283 6.293856 41 H 5.777368 9.439231 2.140006 9.853112 5.529360 42 H 1.080589 6.935179 5.160610 8.175264 3.149344 43 H 7.616480 1.079278 9.812370 2.940952 8.493904 44 H 3.134861 8.510284 6.188791 8.512277 1.080665 45 H 9.031921 2.728242 11.339633 2.159879 9.482285 46 H 7.297564 4.030389 8.850696 2.142379 6.971045 47 H 10.747661 5.066262 13.191205 3.402144 10.819024 48 H 9.357689 5.889131 11.141953 3.402305 8.718820 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806901 6.140787 8.073321 7.518214 8.387593 33 H 5.729853 4.912536 6.821072 6.148289 7.004230 34 H 7.064845 6.465800 8.276916 7.770490 8.591689 35 H 6.222848 4.700805 7.164996 5.885112 7.023203 36 H 7.680214 6.374607 8.740132 7.613015 8.713982 37 H 6.504137 5.571730 7.605252 6.821260 7.746647 38 H 6.954000 5.251443 7.800882 6.323396 7.529324 39 H 8.825438 7.036134 9.710173 8.110564 9.395169 40 H 11.131886 10.222899 12.367274 11.552742 12.563515 41 H 11.230168 9.506849 12.165147 10.587588 11.875879 42 H 9.166801 8.467141 10.273035 9.652102 10.496932 43 H 2.914291 4.308191 4.247705 5.307123 5.285070 44 H 9.651582 8.130336 10.352796 8.945453 10.031670 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386362 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322976 3.266364 0.000000 34 H 9.955366 2.609244 1.777474 0.000000 35 H 8.269990 3.056907 4.252490 4.737689 0.000000 36 H 9.998138 2.499119 4.718424 4.534230 1.773728 37 H 9.061846 2.475840 4.855538 4.874940 1.772307 38 H 8.696736 4.038326 2.602122 3.469907 3.476138 39 H 10.547026 4.309725 4.531630 4.586279 3.548048 40 H 13.925674 4.478113 6.132917 4.635864 6.449559 41 H 13.025602 5.787430 6.596935 6.114251 5.568013 42 H 11.768116 4.909017 3.577174 2.545421 6.839467 43 H 6.624422 5.149969 4.681337 5.387650 5.914982 44 H 11.007148 6.968970 4.770273 5.190432 7.125857 45 H 4.580119 6.836550 5.939438 7.089150 6.680761 46 H 4.595369 5.573782 4.417024 5.955052 3.853286 47 H 2.673005 8.950167 7.712427 9.118760 8.180578 48 H 2.673250 8.046666 6.631717 8.289403 6.106367 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979962 4.813309 0.000000 39 H 3.160098 4.704805 2.417813 0.000000 40 H 4.958604 6.145967 6.051968 4.946065 0.000000 41 H 4.520977 6.285803 4.772438 2.497970 4.292602 42 H 6.427932 7.183848 4.527288 5.369729 4.667930 43 H 6.811892 5.585104 6.680007 8.355062 9.333325 44 H 7.265418 8.341870 3.684970 4.668818 7.108452 45 H 7.984075 6.705792 7.484125 9.328888 11.167670 46 H 5.551047 4.970187 4.332430 6.017762 9.468294 47 H 9.722208 8.513510 8.833340 10.767397 13.269057 48 H 7.862550 7.240447 6.401217 8.083082 11.894670 41 42 43 44 45 41 H 0.000000 42 H 6.243843 0.000000 43 H 10.483848 7.600768 0.000000 44 H 5.794015 4.164927 9.321575 0.000000 45 H 11.664748 9.218132 2.254619 10.136986 0.000000 46 H 8.489358 7.909254 4.778111 7.366393 4.288357 47 H 13.215251 11.089560 4.697722 11.287726 2.452661 48 H 10.532386 10.049408 6.327480 8.897773 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747182 0.0627370 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4860167063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2623 2189. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3500 3073. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000639 -0.000002749 -0.000001924 2 9 0.000000416 -0.000002023 -0.000000307 3 9 -0.000000268 0.000001180 0.000000309 4 8 -0.000000258 0.000001337 0.000000551 5 7 -0.000000126 -0.000000824 0.000002878 6 7 0.000000111 -0.000000234 -0.000001396 7 7 -0.000000022 0.000000329 0.000003266 8 7 -0.000000011 -0.000001067 0.000004869 9 7 -0.000000352 0.000002074 -0.000000569 10 6 -0.000000082 0.000000035 0.000000133 11 6 0.000000028 -0.000000270 -0.000001441 12 6 0.000000182 -0.000001187 0.000001219 13 6 -0.000000142 0.000000365 0.000000272 14 6 -0.000000077 0.000000948 -0.000002446 15 6 0.000000213 -0.000000936 -0.000001457 16 6 0.000000125 -0.000000635 -0.000000288 17 6 -0.000000260 0.000001721 0.000000634 18 6 0.000000213 -0.000001072 -0.000001425 19 6 0.000000149 -0.000000448 0.000000022 20 6 -0.000000397 0.000002031 0.000000514 21 6 0.000000212 -0.000001578 0.000003517 22 6 0.000000502 -0.000002448 -0.000001744 23 6 -0.000000181 0.000000901 0.000000341 24 6 0.000000142 -0.000000385 -0.000001314 25 6 -0.000000320 0.000000384 0.000004618 26 6 0.000000318 -0.000001146 -0.000001558 27 6 -0.000000162 0.000001014 -0.000000843 28 6 0.000000156 -0.000000484 -0.000001433 29 6 -0.000000217 0.000001631 -0.000000615 30 6 -0.000000113 0.000000899 -0.000000930 31 6 -0.000000332 0.000001526 -0.000000697 32 1 0.000000294 -0.000001182 -0.000001753 33 1 0.000000192 -0.000001237 0.000001270 34 1 0.000000377 -0.000002144 0.000000889 35 1 -0.000000256 0.000001780 -0.000002135 36 1 -0.000000144 0.000001365 -0.000002416 37 1 0.000000025 0.000000609 -0.000003552 38 1 -0.000000300 0.000001362 0.000001589 39 1 -0.000000518 0.000002571 0.000000701 40 1 0.000000250 -0.000001305 -0.000000254 41 1 -0.000000617 0.000003083 0.000000773 42 1 0.000000385 -0.000002589 0.000003162 43 1 0.000000679 -0.000003290 -0.000002009 44 1 -0.000000390 0.000001089 0.000005417 45 1 0.000000472 -0.000002184 -0.000001977 46 1 -0.000000282 0.000001552 -0.000000590 47 1 0.000000250 -0.000001065 -0.000001632 48 1 -0.000000501 0.000002694 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005417 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000052 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 58 DE= 3.23D-11 DEPred=-3.62D-11 R=-8.93D-01 Trust test=-8.93D-01 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00120 0.00254 0.00304 0.00359 0.00536 Eigenvalues --- 0.00741 0.01010 0.01280 0.01528 0.01580 Eigenvalues --- 0.01817 0.01832 0.02026 0.02112 0.02122 Eigenvalues --- 0.02173 0.02185 0.02199 0.02215 0.02222 Eigenvalues --- 0.02230 0.02235 0.02239 0.02265 0.02276 Eigenvalues --- 0.02281 0.02305 0.02313 0.02327 0.02502 Eigenvalues --- 0.02532 0.02560 0.02860 0.02961 0.03927 Eigenvalues --- 0.04914 0.04979 0.05420 0.05588 0.05680 Eigenvalues --- 0.05735 0.05862 0.06353 0.06680 0.07320 Eigenvalues --- 0.07562 0.08186 0.08505 0.09353 0.12561 Eigenvalues --- 0.14378 0.15103 0.15211 0.15981 0.15993 Eigenvalues --- 0.16000 0.16002 0.16003 0.16010 0.16012 Eigenvalues --- 0.16033 0.16097 0.16140 0.16688 0.16990 Eigenvalues --- 0.17837 0.19124 0.20469 0.21672 0.21990 Eigenvalues --- 0.22649 0.22787 0.23230 0.23908 0.24019 Eigenvalues --- 0.24145 0.24556 0.24858 0.24885 0.25023 Eigenvalues --- 0.25096 0.25858 0.26140 0.26699 0.27242 Eigenvalues --- 0.27842 0.28550 0.29467 0.30072 0.31307 Eigenvalues --- 0.32149 0.32573 0.34078 0.34571 0.34668 Eigenvalues --- 0.34763 0.34806 0.34938 0.35017 0.35142 Eigenvalues --- 0.35514 0.35529 0.35564 0.35615 0.35635 Eigenvalues --- 0.35699 0.35752 0.35801 0.36003 0.36206 Eigenvalues --- 0.36359 0.40820 0.42194 0.42478 0.42870 Eigenvalues --- 0.43124 0.43292 0.44781 0.45644 0.46360 Eigenvalues --- 0.46826 0.47102 0.47574 0.48017 0.48197 Eigenvalues --- 0.48288 0.49308 0.49839 0.50598 0.52551 Eigenvalues --- 0.53024 0.53477 0.55426 0.56391 0.61620 Eigenvalues --- 0.63495 0.67074 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.47935668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55319 0.44681 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 -0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R15 2.18722 0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 -0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 0.00000 0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 -0.00000 0.00000 2.64298 R42 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 R43 2.61415 0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 -0.00000 0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 -0.00000 0.00000 0.00000 1.56096 A2 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 0.00000 -0.00000 0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 0.00000 1.87239 A10 1.90344 0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 -0.00000 0.00000 0.00000 1.92200 A13 1.90973 0.00000 -0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 -0.00000 0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 0.00000 0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 0.00000 1.91768 A19 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 0.00000 -0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 -0.00000 0.00000 -0.00000 1.94785 A22 1.89197 -0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 0.00000 0.00000 1.87553 A24 1.89761 0.00000 -0.00000 0.00000 0.00000 1.89761 A25 1.94246 -0.00000 0.00000 -0.00000 0.00000 1.94246 A26 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 -0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 -0.00000 0.00000 0.00000 2.11189 A29 2.03054 0.00000 -0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 0.00000 1.92384 A31 1.93324 0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 -0.00000 0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 -0.00000 0.00000 -0.00000 1.89636 A35 1.89018 -0.00000 -0.00000 0.00000 0.00000 1.89018 A36 1.98286 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-3.13974 D115 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.581655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743868 2.565063 2 9 0 -3.543909 -1.092358 1.743325 3 9 0 -7.012275 -1.094037 -1.394619 4 8 0 -0.864937 0.257795 -1.278725 5 7 0 -2.114313 2.041053 0.697236 6 7 0 1.541047 -1.028297 0.241965 7 7 0 -1.823922 2.732759 -0.429265 8 7 0 -3.466169 3.759447 0.714436 9 7 0 8.629784 0.991875 -1.645777 10 6 0 -1.554002 -0.222518 -0.148065 11 6 0 -0.891261 -1.574442 0.258633 12 6 0 -1.417088 0.803480 1.000049 13 6 0 -3.033843 -0.459034 -0.479761 14 6 0 -0.807078 -2.534121 -0.932192 15 6 0 0.474432 -1.400018 0.874071 16 6 0 -3.958613 -0.880193 0.471260 17 6 0 -3.520157 -0.263918 -1.771319 18 6 0 2.646794 -0.984830 1.067098 19 6 0 -5.295201 -1.101222 0.199473 20 6 0 -4.854843 -0.472625 -2.096967 21 6 0 -3.095938 2.667854 1.360309 22 6 0 2.403126 -1.339602 2.362627 23 6 0 -5.719296 -0.887637 -1.100488 24 6 0 3.942746 -0.568977 0.499852 25 6 0 -2.662266 3.750469 -0.374572 26 6 0 5.123744 -0.629197 1.248019 27 6 0 4.000738 -0.101131 -0.816903 28 6 0 6.329855 -0.228392 0.701850 29 6 0 5.202443 0.301316 -1.373843 30 6 0 6.374287 0.240275 -0.614994 31 6 0 7.622225 0.656015 -1.185709 32 1 0 -1.536918 -2.014345 1.022457 33 1 0 -0.359581 1.030076 1.142972 34 1 0 -1.830279 0.414715 1.928970 35 1 0 -0.148699 -2.126476 -1.698748 36 1 0 -1.794604 -2.698548 -1.367326 37 1 0 -0.410387 -3.498531 -0.607851 38 1 0 -1.055012 1.212079 -1.357886 39 1 0 -2.820819 0.052991 -2.534430 40 1 0 -5.976133 -1.427320 0.975019 41 1 0 -5.224480 -0.319215 -3.103406 42 1 0 -3.498410 2.302342 2.294165 43 1 0 3.089273 -1.380448 3.194718 44 1 0 -2.688762 4.508195 -1.144628 45 1 0 5.108293 -0.998762 2.266732 46 1 0 3.087339 -0.056623 -1.396344 47 1 0 7.239447 -0.279419 1.288841 48 1 0 5.237918 0.664186 -2.394542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417490 0.000000 3 F 8.735696 4.677205 0.000000 4 O 4.623924 4.258238 6.295288 0.000000 5 N 5.099337 3.599488 6.180184 2.940301 0.000000 6 N 2.557119 5.302355 8.708733 3.123345 4.794771 7 N 5.968030 4.723349 6.518840 2.786876 1.353436 8 N 7.173886 4.960310 6.370187 4.795901 2.186479 9 N 9.346067 12.807375 15.782525 9.530127 11.046542 10 C 3.869311 2.879879 5.666231 1.408512 2.480370 11 C 2.834292 3.077866 6.358525 2.391915 3.841879 12 C 3.690912 2.944491 6.375038 2.407375 1.452379 13 C 5.021834 2.367145 4.131357 2.419989 2.912266 14 C 3.907863 4.089904 6.386873 2.813935 5.029524 15 C 1.747038 4.122781 7.828880 3.029321 4.309737 16 C 5.222604 1.354674 3.584980 3.732063 3.462107 17 C 6.261443 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228455 9.968429 4.402187 5.653397 19 C 6.520802 2.334647 2.342973 4.864077 4.498857 20 C 7.398284 4.104930 2.352436 4.137920 4.651521 21 C 5.973711 3.806124 6.089264 4.213104 1.340199 22 C 1.716439 5.984304 10.140363 5.146975 5.882993 23 C 7.482399 3.586292 1.341979 4.990851 4.980456 24 C 3.982000 7.607244 11.130013 5.192370 6.598423 25 C 7.103122 5.358708 6.590319 4.030714 2.090724 26 C 4.704289 8.694139 12.429101 6.560143 7.734537 27 C 4.972034 8.028636 11.072762 4.900703 6.653977 28 C 6.077263 9.966059 13.533548 7.478240 8.743819 29 C 6.288564 9.389236 12.294177 6.068282 7.800703 30 C 6.761106 10.281450 13.475468 7.269609 8.776165 31 C 8.190988 11.675556 14.740248 8.497008 10.013190 32 H 2.769558 2.323301 6.055473 3.302971 4.109185 33 H 3.307915 3.873641 7.430313 2.591605 2.073605 34 H 3.421698 2.289599 6.338427 3.353478 2.059811 35 H 4.373704 4.944160 6.947453 2.524711 5.193522 36 H 4.778743 3.913574 5.458872 3.100339 5.179618 37 H 3.806109 4.597462 7.070044 3.842743 5.940842 38 H 5.232159 4.595928 6.388153 0.976243 2.456185 39 H 6.478041 4.487078 4.492565 2.333285 3.859431 40 H 6.916143 2.572587 2.607652 5.834664 5.198118 41 H 8.356037 5.187761 2.591623 4.761095 5.448750 42 H 5.871224 3.439402 6.122888 4.886808 2.129362 43 H 2.452216 6.796223 11.098887 6.191228 6.709798 44 H 8.040935 6.359068 7.080979 4.627118 3.131971 45 H 4.434233 8.668525 12.661861 7.058943 7.991860 46 H 4.900542 7.409704 10.152754 3.966507 5.986694 47 H 6.776526 10.823503 14.525018 8.518335 9.655434 48 H 7.110699 9.865490 12.416055 6.217318 8.093834 6 7 8 9 10 6 N 0.000000 7 N 5.091081 0.000000 8 N 6.943914 2.249248 0.000000 9 N 7.608867 10.667265 12.630999 0.000000 10 C 3.221914 2.980871 4.500705 10.364719 0.000000 11 C 2.492925 4.460386 5.940395 10.043060 1.559592 12 C 3.560992 2.435276 3.608054 10.391127 1.545828 13 C 4.666323 3.413796 4.405519 11.811220 1.534891 14 C 3.026523 5.387664 7.027884 10.099318 2.552696 15 C 1.294373 4.905197 6.494144 8.864567 2.558479 16 C 5.506430 4.292001 4.672033 12.901714 2.568706 17 C 5.500307 3.695727 4.729626 12.215312 2.549987 18 C 1.380366 6.003904 7.746022 6.860264 4.438967 19 C 6.836769 5.210039 5.218875 14.201803 3.858688 20 C 6.832772 4.716163 5.267147 13.571422 3.841396 21 C 6.034389 2.196545 1.321286 12.220393 3.606523 22 C 2.310260 6.499748 7.947671 7.763656 4.817709 23 C 7.384751 5.360201 5.474114 14.481920 4.324253 24 C 2.458788 6.709634 8.583317 5.385936 5.545636 25 C 6.394104 1.319677 1.353617 11.693425 4.130882 26 C 3.742612 7.898486 9.660824 4.826412 6.834232 27 C 2.833887 6.489056 8.544224 4.828018 5.596179 28 C 4.876886 8.748252 10.576630 3.505720 7.929539 29 C 4.217171 7.494928 9.563704 3.506777 6.886690 30 C 5.069898 8.570741 10.535015 2.591270 7.955500 31 C 6.469612 9.701276 11.670233 1.157428 9.276404 32 H 3.324955 4.972410 6.095372 10.932458 2.140340 33 H 2.942975 2.741414 4.157403 9.412081 2.159262 34 H 4.036596 3.306757 3.916435 11.069094 2.190084 35 H 2.797786 5.294348 7.174480 9.316044 2.829231 36 H 4.062773 5.511798 6.988102 11.061855 2.770417 37 H 3.260727 6.392100 7.985267 10.147203 3.500217 38 H 3.783956 1.940626 4.073977 9.691575 1.941836 39 H 5.282370 3.550589 4.970858 11.523347 2.715781 40 H 7.563372 6.043106 5.768048 15.035089 4.718910 41 H 7.580677 5.294277 5.856881 13.992293 4.713364 42 H 6.379719 3.225871 2.149358 12.819265 4.014988 43 H 3.352576 7.361467 8.691613 7.730173 5.837380 44 H 7.103989 2.100444 2.149676 11.862762 4.965931 45 H 4.101926 8.321553 9.928322 5.627722 7.128813 46 H 2.453411 5.730303 7.871865 5.646261 4.809134 47 H 5.841963 9.704111 11.456553 3.487292 8.910258 48 H 4.845877 7.616488 9.747181 3.488951 7.208543 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531710 3.904516 3.077200 0.000000 15 C 1.508080 2.906737 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391767 3.825876 4.481559 17 C 3.570613 3.639055 1.393805 3.635760 4.923978 18 C 3.676831 4.440460 5.910911 4.280969 2.220089 19 C 4.429687 4.394152 2.446938 4.845319 5.816617 20 C 4.740552 4.799803 2.435483 4.689442 6.171572 21 C 4.906258 2.534603 3.628656 6.128212 5.434294 22 C 3.915983 4.587315 6.198000 4.752696 2.437069 23 C 5.062493 5.077512 2.789383 5.183543 6.521019 24 C 4.943356 5.555327 7.045888 5.336045 3.586066 25 C 5.647308 3.482068 4.227180 6.576377 6.158368 26 C 6.168683 6.700487 8.340288 6.599750 4.727589 27 C 5.221022 5.785540 7.051744 5.389603 4.120841 28 C 7.358859 7.821049 9.440775 7.676086 5.973972 29 C 6.581541 7.050229 8.319491 6.659513 5.504702 30 C 7.539537 7.976910 9.435054 7.705187 6.302076 31 C 8.918548 9.300993 10.737481 9.016340 7.717571 32 H 1.092618 2.820460 2.629912 2.150229 2.108304 33 H 2.801474 1.090914 3.464446 4.148501 2.583262 34 H 2.761979 1.088466 2.830899 4.234244 3.117332 35 H 2.165059 4.180545 3.548288 1.089608 2.745074 36 H 2.173335 4.243959 2.709042 1.091597 3.443627 37 H 2.164290 4.701711 4.017147 1.092084 2.717123 38 H 3.225624 2.420313 2.734867 3.778451 3.760835 39 H 3.764696 3.876369 2.128195 3.649036 4.958609 40 H 5.137196 5.075627 3.422139 5.619750 6.451413 41 H 5.626339 5.709205 3.420811 5.397538 7.033211 42 H 5.096084 2.872843 3.941534 6.406561 5.613164 43 H 4.950038 5.467486 7.200233 5.791710 3.496165 44 H 6.496047 4.465614 5.023395 7.292467 6.999137 45 H 6.352835 6.887174 8.609815 6.897975 4.855221 46 H 4.568586 5.174200 6.202494 4.638956 3.713055 47 H 8.297399 8.728784 10.425964 8.646574 6.869731 48 H 7.043978 7.472066 8.564465 6.993541 6.134784 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633052 6.826977 0.000000 19 C 1.381734 2.781346 7.990094 0.000000 20 C 2.750478 1.389601 8.157709 2.421299 0.000000 21 C 3.758092 4.310724 6.812271 4.515555 4.990903 22 C 6.652823 7.302869 1.365149 8.000019 8.562578 23 C 2.360180 2.382279 8.642878 1.383971 1.382926 24 C 7.907538 7.806805 1.474515 9.258142 9.173349 25 C 4.882517 4.336149 7.258622 5.549845 5.060490 26 C 9.118967 9.163343 2.508882 10.482207 10.525476 27 C 8.100467 7.582959 2.482649 9.404663 8.955327 28 C 10.311672 10.155814 3.777637 11.668597 11.532150 29 C 9.419412 8.749928 3.760812 10.707147 10.112908 30 C 10.450083 9.974534 4.269019 11.774546 11.348913 31 C 11.799208 11.195620 5.702844 13.109787 12.561108 32 H 2.730335 3.847391 4.308751 3.954212 4.807945 33 H 4.129571 4.489627 3.619930 5.458293 5.741314 34 H 2.886436 4.124121 4.769248 4.158715 5.113074 35 H 4.558246 3.852417 4.094879 5.580401 5.004158 36 H 3.371906 3.011340 5.346893 4.154575 3.853852 37 H 4.539833 4.635413 4.297732 5.500934 5.579136 38 H 4.019238 2.902832 4.940680 5.075031 4.221751 39 H 3.346577 1.082517 6.628942 3.863807 2.145902 40 H 2.150235 3.863638 8.634764 1.082349 3.406734 41 H 3.833451 2.163846 8.932698 3.394930 1.083091 42 H 3.696390 4.807736 7.076350 4.381831 5.368649 43 H 7.572330 8.342225 2.208861 8.907798 9.588276 44 H 5.767004 4.884366 7.970772 6.329747 5.514293 45 H 9.243732 9.554894 2.738301 10.607392 10.889571 46 H 7.335643 6.621373 2.669119 8.596790 7.983870 47 H 11.243929 11.186327 4.651800 12.608707 12.560767 48 H 9.755722 8.829138 4.627757 10.990550 10.160941 21 22 23 24 25 21 C 0.000000 22 C 6.877794 0.000000 23 C 5.057574 8.841447 0.000000 24 C 7.794905 2.536577 9.798862 0.000000 25 C 2.090439 7.685004 5.602180 7.940304 0.000000 26 C 8.856993 3.024696 11.097468 1.399334 9.079440 27 C 7.922773 3.767703 9.755925 1.398602 7.708833 28 C 9.882680 4.405924 12.201027 2.419729 9.891828 29 C 9.052029 4.948737 10.989665 2.419707 8.645742 30 C 9.973972 5.208874 12.155766 2.794667 9.697348 31 C 11.198603 6.619076 13.430797 4.228509 10.770532 32 H 4.946481 4.216074 4.823760 5.691126 6.037481 33 H 3.196435 3.838683 6.118601 4.634717 3.873736 34 H 2.646112 4.602978 5.098842 6.028088 4.138329 35 H 6.405439 4.860632 5.737961 4.898935 6.527629 36 H 6.158875 5.777562 4.330567 6.398329 6.582418 37 H 7.007863 4.626074 5.936664 5.362747 7.594299 38 H 3.697735 5.684366 5.121583 5.621471 3.161266 39 H 4.699169 7.294525 3.367809 7.439055 4.285029 40 H 5.021397 8.493829 2.159851 9.967282 6.293855 41 H 5.777371 9.439231 2.140006 9.853116 5.529358 42 H 1.080589 6.935169 5.160617 8.175258 3.149344 43 H 7.616471 1.079278 9.812367 2.940953 8.493900 44 H 3.134861 8.510282 6.188788 8.512279 1.080665 45 H 9.031893 2.728241 11.339630 2.159879 9.482261 46 H 7.297590 4.030390 8.850703 2.142379 6.971078 47 H 10.747637 5.066262 13.191204 3.402144 10.819005 48 H 9.357711 5.889132 11.141961 3.402305 8.718850 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806902 6.140786 8.073322 7.518213 8.387593 33 H 5.729841 4.912547 6.821062 6.148298 7.004229 34 H 7.064833 6.465807 8.276907 7.770496 8.591687 35 H 6.222855 4.700797 7.165002 5.885105 7.023203 36 H 7.680220 6.374600 8.740137 7.613009 8.713982 37 H 6.504147 5.571719 7.605260 6.821250 7.746646 38 H 6.953996 5.251455 7.800879 6.323408 7.529328 39 H 8.825440 7.036142 9.710176 8.110572 9.395174 40 H 11.131882 10.222902 12.367271 11.552745 12.563515 41 H 11.230170 9.506855 12.165150 10.587596 11.875884 42 H 9.166781 8.467151 10.273017 9.652111 10.496927 43 H 2.914290 4.308193 4.247705 5.307125 5.285071 44 H 9.651570 8.130356 10.352786 8.945473 10.031676 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322975 3.266366 0.000000 34 H 9.955364 2.609244 1.777474 0.000000 35 H 8.269989 3.056907 4.252489 4.737689 0.000000 36 H 9.998138 2.499119 4.718424 4.534230 1.773728 37 H 9.061845 2.475840 4.855537 4.874940 1.772307 38 H 8.696740 4.038326 2.602122 3.469907 3.476138 39 H 10.547031 4.309724 4.531630 4.586279 3.548051 40 H 13.925674 4.478112 6.132916 4.635863 6.449561 41 H 13.025608 5.787428 6.596935 6.114251 5.568017 42 H 11.768111 4.909020 3.577171 2.545421 6.839470 43 H 6.624423 5.149969 4.681333 5.387644 5.914983 44 H 11.007154 6.968969 4.770273 5.190432 7.125856 45 H 4.580119 6.836553 5.939417 7.089131 6.680773 46 H 4.595369 5.573780 4.417047 5.955068 3.853268 47 H 2.673004 8.950168 7.712412 9.118745 8.180588 48 H 2.673249 8.046665 6.631733 8.289415 6.106355 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979961 4.813308 0.000000 39 H 3.160098 4.704806 2.417812 0.000000 40 H 4.958607 6.145968 6.051968 4.946065 0.000000 41 H 4.520979 6.285805 4.772438 2.497970 4.292602 42 H 6.427937 7.183850 4.527290 5.369734 4.667937 43 H 6.811893 5.585107 6.680007 8.355063 9.333319 44 H 7.265416 8.341869 3.684970 4.668816 7.108450 45 H 7.984087 6.705811 7.484116 9.328889 11.167663 46 H 5.551034 4.970165 4.332453 6.017773 9.468300 47 H 9.722217 8.513524 8.833333 10.767398 13.269052 48 H 7.862540 7.240431 6.401235 8.083092 11.894675 41 42 43 44 45 41 H 0.000000 42 H 6.243849 0.000000 43 H 10.483848 7.600757 0.000000 44 H 5.794011 4.164927 9.321573 0.000000 45 H 11.664749 9.218101 2.254615 10.136963 0.000000 46 H 8.489367 7.909277 4.778113 7.366429 4.288357 47 H 13.215253 11.089533 4.697721 11.287708 2.452660 48 H 10.532395 10.049426 6.327482 8.897806 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747184 0.0627370 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4860544937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3541. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2046 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3541. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3462 3185. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000556 -0.000002672 -0.000001884 2 9 0.000000366 -0.000002029 -0.000000333 3 9 -0.000000219 0.000001180 0.000000321 4 8 -0.000000279 0.000001281 0.000000544 5 7 0.000000067 -0.000000851 0.000002734 6 7 0.000000114 -0.000000201 -0.000001294 7 7 -0.000000145 0.000000415 0.000003433 8 7 -0.000000053 -0.000000954 0.000004770 9 7 -0.000000492 0.000002028 -0.000000516 10 6 -0.000000006 0.000000087 0.000000172 11 6 0.000000126 -0.000000372 -0.000001421 12 6 0.000000178 -0.000001120 0.000001235 13 6 -0.000000066 0.000000367 0.000000178 14 6 -0.000000086 0.000000938 -0.000002459 15 6 0.000000225 -0.000000940 -0.000001490 16 6 0.000000108 -0.000000676 -0.000000091 17 6 -0.000000337 0.000001724 0.000000519 18 6 0.000000255 -0.000001024 -0.000001494 19 6 0.000000088 -0.000000448 -0.000000017 20 6 -0.000000391 0.000002012 0.000000559 21 6 0.000000155 -0.000001615 0.000003504 22 6 0.000000539 -0.000002480 -0.000001841 23 6 -0.000000194 0.000000921 0.000000286 24 6 0.000000137 -0.000000387 -0.000001290 25 6 -0.000000234 0.000000294 0.000004612 26 6 0.000000211 -0.000001178 -0.000001610 27 6 -0.000000198 0.000001012 -0.000000755 28 6 0.000000123 -0.000000622 -0.000001232 29 6 -0.000000470 0.000001683 -0.000000693 30 6 -0.000000227 0.000000855 -0.000000873 31 6 0.000000150 0.000001693 -0.000000896 32 1 0.000000301 -0.000001176 -0.000001745 33 1 0.000000194 -0.000001263 0.000001264 34 1 0.000000375 -0.000002141 0.000000888 35 1 -0.000000254 0.000001783 -0.000002140 36 1 -0.000000162 0.000001363 -0.000002428 37 1 0.000000019 0.000000607 -0.000003553 38 1 -0.000000326 0.000001377 0.000001598 39 1 -0.000000497 0.000002572 0.000000712 40 1 0.000000250 -0.000001301 -0.000000242 41 1 -0.000000605 0.000003073 0.000000790 42 1 0.000000355 -0.000002610 0.000003229 43 1 0.000000689 -0.000003315 -0.000002002 44 1 -0.000000406 0.000001099 0.000005434 45 1 0.000000505 -0.000002267 -0.000002011 46 1 -0.000000266 0.000001629 -0.000000564 47 1 0.000000313 -0.000001139 -0.000001655 48 1 -0.000000486 0.000002789 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005434 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000064 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 59 DE= -1.05D-11 DEPred=-1.58D-11 R= 6.61D-01 Trust test= 6.61D-01 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00121 0.00263 0.00316 0.00468 0.00525 Eigenvalues --- 0.00712 0.01016 0.01259 0.01529 0.01573 Eigenvalues --- 0.01791 0.01832 0.02023 0.02109 0.02122 Eigenvalues --- 0.02173 0.02185 0.02195 0.02214 0.02221 Eigenvalues --- 0.02229 0.02234 0.02239 0.02263 0.02273 Eigenvalues --- 0.02279 0.02303 0.02313 0.02326 0.02504 Eigenvalues --- 0.02531 0.02582 0.02846 0.02959 0.03916 Eigenvalues --- 0.04911 0.04996 0.05417 0.05583 0.05672 Eigenvalues --- 0.05719 0.05888 0.06352 0.06682 0.07317 Eigenvalues --- 0.07545 0.08140 0.08518 0.09361 0.12552 Eigenvalues --- 0.14405 0.15025 0.15364 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16013 Eigenvalues --- 0.16029 0.16087 0.16138 0.16699 0.16949 Eigenvalues --- 0.17767 0.19295 0.20752 0.21772 0.22007 Eigenvalues --- 0.22660 0.22859 0.23084 0.23780 0.23984 Eigenvalues --- 0.24131 0.24556 0.24862 0.24886 0.25019 Eigenvalues --- 0.25132 0.25844 0.26136 0.26785 0.27247 Eigenvalues --- 0.27609 0.28593 0.29430 0.29973 0.31362 Eigenvalues --- 0.32155 0.32634 0.33845 0.34567 0.34652 Eigenvalues --- 0.34715 0.34807 0.34896 0.34975 0.35157 Eigenvalues --- 0.35514 0.35534 0.35565 0.35596 0.35629 Eigenvalues --- 0.35696 0.35745 0.35802 0.35989 0.36210 Eigenvalues --- 0.36342 0.40622 0.42211 0.42726 0.42888 Eigenvalues --- 0.43160 0.43294 0.44767 0.45630 0.46271 Eigenvalues --- 0.46824 0.47099 0.47518 0.47935 0.48129 Eigenvalues --- 0.48319 0.49301 0.49756 0.50449 0.52322 Eigenvalues --- 0.52948 0.53469 0.55267 0.56353 0.61396 Eigenvalues --- 0.63428 0.67117 1.29866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-9.84300076D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45002 0.54998 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.253900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747307 -1.743851 2.565071 2 9 0 -3.543917 -1.092357 1.743322 3 9 0 -7.012265 -1.094047 -1.394639 4 8 0 -0.864933 0.257807 -1.278713 5 7 0 -2.114325 2.041056 0.697245 6 7 0 1.541050 -1.028289 0.241969 7 7 0 -1.823924 2.732771 -0.429248 8 7 0 -3.466203 3.759434 0.714431 9 7 0 8.629790 0.991846 -1.645796 10 6 0 -1.554002 -0.222511 -0.148057 11 6 0 -0.891258 -1.574433 0.258642 12 6 0 -1.417096 0.803486 1.000060 13 6 0 -3.033841 -0.459031 -0.479760 14 6 0 -0.807075 -2.534113 -0.932182 15 6 0 0.474435 -1.400006 0.874079 16 6 0 -3.958614 -0.880193 0.471255 17 6 0 -3.520148 -0.263915 -1.771321 18 6 0 2.646798 -0.984823 1.067100 19 6 0 -5.295200 -1.101227 0.199462 20 6 0 -4.854832 -0.472627 -2.096976 21 6 0 -3.095969 2.667842 1.360304 22 6 0 2.403132 -1.339591 2.362631 23 6 0 -5.719289 -0.887643 -1.100502 24 6 0 3.942751 -0.568977 0.499851 25 6 0 -2.662282 3.750471 -0.374563 26 6 0 5.123751 -0.629207 1.248013 27 6 0 4.000739 -0.101127 -0.816904 28 6 0 6.329862 -0.228409 0.701838 29 6 0 5.202446 0.301312 -1.373848 30 6 0 6.374293 0.240262 -0.615005 31 6 0 7.622231 0.655993 -1.185724 32 1 0 -1.536914 -2.014336 1.022467 33 1 0 -0.359591 1.030087 1.142986 34 1 0 -1.830288 0.414718 1.928978 35 1 0 -0.148698 -2.126467 -1.698740 36 1 0 -1.794601 -2.698545 -1.367314 37 1 0 -0.410380 -3.498522 -0.607840 38 1 0 -1.055009 1.212090 -1.357873 39 1 0 -2.820808 0.052996 -2.534428 40 1 0 -5.976135 -1.427327 0.975004 41 1 0 -5.224464 -0.319217 -3.103416 42 1 0 -3.498453 2.302320 2.294152 43 1 0 3.089280 -1.380436 3.194721 44 1 0 -2.688774 4.508201 -1.144616 45 1 0 5.108302 -0.998774 2.266724 46 1 0 3.087339 -0.056612 -1.396341 47 1 0 7.239457 -0.279444 1.288826 48 1 0 5.237919 0.664185 -2.394546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417501 0.000000 3 F 8.735703 4.677205 0.000000 4 O 4.623919 4.258238 6.295287 0.000000 5 N 5.099337 3.599484 6.180183 2.940301 0.000000 6 N 2.557119 5.302362 8.708731 3.123343 4.794780 7 N 5.968025 4.723351 6.518849 2.786880 1.353436 8 N 7.173889 4.960295 6.370165 4.795896 2.186479 9 N 9.346068 12.807387 15.782519 9.530127 11.046569 10 C 3.869311 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077868 6.358524 2.391915 3.841878 12 C 3.690912 2.944491 6.375040 2.407375 1.452379 13 C 5.021837 2.367145 4.131357 2.419988 2.912265 14 C 3.907864 4.089901 6.386865 2.813938 5.029524 15 C 1.747039 4.122788 7.828881 3.029317 4.309740 16 C 5.222611 1.354674 3.584979 3.732063 3.462105 17 C 6.261444 3.611038 3.609139 2.750459 3.658285 18 C 2.535371 6.228466 9.968430 4.402184 5.653409 19 C 6.520811 2.334647 2.342973 4.864077 4.498855 20 C 7.398287 4.104930 2.352436 4.137920 4.651521 21 C 5.973716 3.806108 6.089244 4.213099 1.340199 22 C 1.716439 5.984317 10.140368 5.146971 5.883001 23 C 7.482405 3.586292 1.341978 4.990850 4.980456 24 C 3.982000 7.607256 11.130012 5.192368 6.598439 25 C 7.103121 5.358703 6.590315 4.030713 2.090724 26 C 4.704289 8.694153 12.429101 6.560142 7.734558 27 C 4.972034 8.028644 11.072756 4.900701 6.653992 28 C 6.077263 9.966073 13.533547 7.478240 8.743843 29 C 6.288564 9.389245 12.294170 6.068280 7.800722 30 C 6.761106 10.281462 13.475464 7.269608 8.776189 31 C 8.190989 11.675568 14.740243 8.497008 10.013216 32 H 2.769559 2.323303 6.055477 3.302971 4.109182 33 H 3.307912 3.873642 7.430314 2.591604 2.073604 34 H 3.421700 2.289600 6.338430 3.353478 2.059810 35 H 4.373706 4.944157 6.947440 2.524714 5.193523 36 H 4.778743 3.913566 5.458862 3.100346 5.179618 37 H 3.806110 4.597461 7.070038 3.842746 5.940842 38 H 5.232153 4.595928 6.388155 0.976243 2.456185 39 H 6.478040 4.487078 4.492565 2.333284 3.859431 40 H 6.916153 2.572587 2.607653 5.834664 5.198116 41 H 8.356039 5.187761 2.591623 4.761094 5.448751 42 H 5.871233 3.439377 6.122856 4.886801 2.129362 43 H 2.452216 6.796237 11.098894 6.191223 6.709806 44 H 8.040932 6.359065 7.080979 4.627118 3.131972 45 H 4.434234 8.668541 12.661864 7.058941 7.991882 46 H 4.900542 7.409710 10.152747 3.966503 5.986704 47 H 6.776526 10.823518 14.525018 8.518335 9.655461 48 H 7.110699 9.865497 12.416046 6.217317 8.093852 6 7 8 9 10 6 N 0.000000 7 N 5.091086 0.000000 8 N 6.943925 2.249249 0.000000 9 N 7.608866 10.667284 12.631044 0.000000 10 C 3.221916 2.980875 4.500698 10.364724 0.000000 11 C 2.492925 4.460389 5.940389 10.043059 1.559592 12 C 3.561001 2.435276 3.608053 10.391148 1.545828 13 C 4.666323 3.413803 4.405505 11.811222 1.534891 14 C 3.026521 5.387671 7.027875 10.099310 2.552696 15 C 1.294373 4.905198 6.494147 8.864567 2.558479 16 C 5.506433 4.292006 4.672016 12.901719 2.568706 17 C 5.500303 3.695736 4.729610 12.215306 2.549987 18 C 1.380366 6.003909 7.746040 6.860264 4.438969 19 C 6.836771 5.210046 5.218855 14.201806 3.858688 20 C 6.832768 4.716174 5.267128 13.571414 3.841395 21 C 6.034402 2.196545 1.321286 12.220435 3.606516 22 C 2.310260 6.499748 7.947686 7.763656 4.817710 23 C 7.384750 5.360209 5.474093 14.481916 4.324253 24 C 2.458788 6.709642 8.583343 5.385936 5.545639 25 C 6.394111 1.319677 1.353617 11.693457 4.130880 26 C 3.742611 7.898499 9.660858 4.826412 6.834237 27 C 2.833887 6.489065 8.544247 4.828019 5.596181 28 C 4.876886 8.748267 10.576670 3.505721 7.929544 29 C 4.217171 7.494940 9.563733 3.506777 6.886693 30 C 5.069898 8.570756 10.535052 2.591270 7.955505 31 C 6.469612 9.701294 11.670275 1.157428 9.276410 32 H 3.324955 4.972411 6.095364 10.932458 2.140340 33 H 2.942988 2.741409 4.157407 9.412106 2.159262 34 H 4.036606 3.306757 3.916435 11.069116 2.190085 35 H 2.797784 5.294354 7.174473 9.316037 2.829231 36 H 4.062771 5.511807 6.988090 11.061848 2.770418 37 H 3.260721 6.392105 7.985260 10.147189 3.500217 38 H 3.783954 1.940631 4.073974 9.691581 1.941836 39 H 5.282363 3.550599 4.970845 11.523337 2.715781 40 H 7.563375 6.043112 5.768028 15.035094 4.718910 41 H 7.580671 5.294288 5.856862 13.992280 4.713363 42 H 6.379733 3.225871 2.149358 12.819314 4.014978 43 H 3.352576 7.361467 8.691631 7.730173 5.837381 44 H 7.103995 2.100444 2.149676 11.862791 4.965931 45 H 4.101926 8.321566 9.928358 5.627722 7.128818 46 H 2.453411 5.730308 7.871879 5.646261 4.809135 47 H 5.841963 9.704128 11.456597 3.487292 8.910264 48 H 4.845877 7.616500 9.747207 3.488951 7.208546 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529364 0.000000 14 C 1.531710 3.904517 3.077197 0.000000 15 C 1.508080 2.906740 3.876379 2.488181 0.000000 16 C 3.152118 3.094143 1.391766 3.825871 4.481562 17 C 3.570612 3.639056 1.393805 3.635756 4.923976 18 C 3.676831 4.440471 5.910913 4.280966 2.220089 19 C 4.429688 4.394153 2.446938 4.845312 5.816620 20 C 4.740551 4.799804 2.435483 4.689435 6.171571 21 C 4.906252 2.534603 3.628641 6.128203 5.434298 22 C 3.915983 4.587322 6.198003 4.752694 2.437069 23 C 5.062493 5.077513 2.789384 5.183536 6.521020 24 C 4.943356 5.555342 7.045889 5.336040 3.586066 25 C 5.647307 3.482067 4.227177 6.576376 6.158369 26 C 6.168682 6.700505 8.340291 6.599743 4.727588 27 C 5.221022 5.785553 7.051743 5.389600 4.120841 28 C 7.358858 7.821068 9.440778 7.676078 5.973971 29 C 6.581540 7.050245 8.319491 6.659508 5.504702 30 C 7.539536 7.976929 9.435056 7.705180 6.302076 31 C 8.918548 9.301013 10.737483 9.016333 7.717571 32 H 1.092618 2.820457 2.629914 2.150229 2.108304 33 H 2.801475 1.090914 3.464447 4.148504 2.583266 34 H 2.761978 1.088466 2.830901 4.234243 3.117336 35 H 2.165059 4.180548 3.548282 1.089608 2.745075 36 H 2.173335 4.243959 2.709038 1.091597 3.443627 37 H 2.164290 4.701711 4.017145 1.092084 2.717121 38 H 3.225623 2.420312 2.734868 3.778455 3.760831 39 H 3.764695 3.876370 2.128195 3.649034 4.958605 40 H 5.137196 5.075627 3.422139 5.619744 6.451418 41 H 5.626338 5.709206 3.420811 5.397532 7.033209 42 H 5.096075 2.872843 3.941512 6.406546 5.613169 43 H 4.950038 5.467493 7.200236 5.791708 3.496165 44 H 6.496047 4.465614 5.023395 7.292469 6.999138 45 H 6.352834 6.887191 8.609819 6.897967 4.855221 46 H 4.568586 5.174209 6.202491 4.638956 3.713055 47 H 8.297398 8.728805 10.425968 8.646565 6.869731 48 H 7.043978 7.472080 8.564463 6.993538 6.134784 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633057 6.826974 0.000000 19 C 1.381734 2.781346 7.990099 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758073 4.310708 6.812291 4.515535 4.990884 22 C 6.652831 7.302868 1.365149 8.000027 8.562579 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907543 7.806801 1.474515 9.258146 9.173344 25 C 4.882513 4.336146 7.258631 5.549841 5.060487 26 C 9.118975 9.163340 2.508882 10.482214 10.525472 27 C 8.100470 7.582952 2.482649 9.404663 8.955319 28 C 10.311680 10.155811 3.777637 11.668602 11.532146 29 C 9.419415 8.749921 3.760812 10.707147 10.112899 30 C 10.450088 9.974529 4.269019 11.774549 11.348907 31 C 11.799213 11.195614 5.702844 13.109790 12.561101 32 H 2.730338 3.847394 4.308751 3.954216 4.807948 33 H 4.129572 4.489627 3.619944 5.458294 5.741314 34 H 2.886438 4.124123 4.769261 4.158718 5.113077 35 H 4.558239 3.852408 4.094877 5.580392 5.004146 36 H 3.371897 3.011338 5.346891 4.154564 3.853846 37 H 4.539830 4.635410 4.297726 5.500930 5.579132 38 H 4.019239 2.902834 4.940677 5.075032 4.221753 39 H 3.346577 1.082517 6.628936 3.863807 2.145902 40 H 2.150235 3.863638 8.634771 1.082349 3.406734 41 H 3.833451 2.163846 8.932693 3.394930 1.083091 42 H 3.696362 4.807713 7.076374 4.381799 5.368622 43 H 7.572339 8.342226 2.208861 8.907808 9.588278 44 H 5.767002 4.884366 7.970779 6.329746 5.514294 45 H 9.243741 9.554893 2.738301 10.607400 10.889570 46 H 7.335643 6.621365 2.669119 8.596788 7.983860 47 H 11.243937 11.186324 4.651800 12.608715 12.560764 48 H 9.755723 8.829129 4.627757 10.990548 10.160930 21 22 23 24 25 21 C 0.000000 22 C 6.877812 0.000000 23 C 5.057553 8.841451 0.000000 24 C 7.794931 2.536577 9.798862 0.000000 25 C 2.090439 7.685010 5.602176 7.940320 0.000000 26 C 8.857027 3.024696 11.097469 1.399334 9.079462 27 C 7.922796 3.767703 9.755921 1.398602 7.708847 28 C 9.882720 4.405925 12.201027 2.419729 9.891854 29 C 9.052057 4.948737 10.989660 2.419707 8.645762 30 C 9.974009 5.208874 12.155764 2.794667 9.697374 31 C 11.198644 6.619077 13.430794 4.228509 10.770561 32 H 4.946471 4.216074 4.823763 5.691126 6.037478 33 H 3.196441 3.838690 6.118602 4.634735 3.873736 34 H 2.646112 4.602988 5.098845 6.028104 4.138329 35 H 6.405432 4.860632 5.737949 4.898931 6.527629 36 H 6.158861 5.777560 4.330558 6.398325 6.582417 37 H 7.007854 4.626070 5.936659 5.362738 7.594298 38 H 3.697732 5.684361 5.121585 5.621471 3.161266 39 H 4.699156 7.294520 3.367809 7.439047 4.285028 40 H 5.021377 8.493840 2.159851 9.967288 6.293850 41 H 5.777354 9.439230 2.140006 9.853108 5.529356 42 H 1.080589 6.935193 5.160586 8.175290 3.149344 43 H 7.616492 1.079278 9.812373 2.940953 8.493907 44 H 3.134861 8.510285 6.188788 8.512292 1.080665 45 H 9.031929 2.728241 11.339634 2.159879 9.482284 46 H 7.297605 4.030390 8.850696 2.142379 6.971087 47 H 10.747681 5.066262 13.191205 3.402144 10.819035 48 H 9.357737 5.889132 11.141953 3.402305 8.718868 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806901 6.140786 8.073321 7.518213 8.387593 33 H 5.729862 4.912565 6.821085 6.148318 7.004252 34 H 7.064853 6.465821 8.276928 7.770512 8.591707 35 H 6.222849 4.700794 7.164995 5.885101 7.023197 36 H 7.680214 6.374598 8.740130 7.613005 8.713976 37 H 6.504134 5.571712 7.605246 6.821240 7.746634 38 H 6.953997 5.251455 7.800882 6.323409 7.529331 39 H 8.825433 7.036132 9.710169 8.110561 9.395165 40 H 11.131891 10.222904 12.367279 11.552747 12.563520 41 H 11.230164 9.506844 12.165142 10.587583 11.875873 42 H 9.166823 8.467179 10.273063 9.652144 10.496970 43 H 2.914291 4.308192 4.247706 5.307124 5.285071 44 H 9.651589 8.130368 10.352809 8.945490 10.031698 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.322999 3.266363 0.000000 34 H 9.955385 2.609240 1.777474 0.000000 35 H 8.269983 3.056907 4.252495 4.737690 0.000000 36 H 9.998131 2.499119 4.718427 4.534227 1.773728 37 H 9.061831 2.475841 4.855540 4.874939 1.772307 38 H 8.696745 4.038326 2.602120 3.469907 3.476141 39 H 10.547022 4.309727 4.531630 4.586280 3.548043 40 H 13.925679 4.478115 6.132917 4.635865 6.449552 41 H 13.025596 5.787432 6.596935 6.114253 5.568004 42 H 11.768158 4.909006 3.577180 2.545421 6.839459 43 H 6.624424 5.149969 4.681340 5.387655 5.914982 44 H 11.007180 6.968968 4.770272 5.190431 7.125858 45 H 4.580119 6.836552 5.939438 7.089151 6.680767 46 H 4.595369 5.573780 4.417060 5.955078 3.853268 47 H 2.673005 8.950167 7.712436 9.118768 8.180580 48 H 2.673250 8.046665 6.631752 8.289430 6.106351 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979968 4.813310 0.000000 39 H 3.160100 4.704804 2.417814 0.000000 40 H 4.958596 6.145964 6.051969 4.946065 0.000000 41 H 4.520975 6.285800 4.772440 2.497970 4.292602 42 H 6.427915 7.183837 4.527285 5.369716 4.667904 43 H 6.811891 5.585103 6.680002 8.355059 9.333332 44 H 7.265419 8.341871 3.684971 4.668817 7.108447 45 H 7.984079 6.705797 7.484118 9.328883 11.167674 46 H 5.551034 4.970162 4.332450 6.017761 9.468299 47 H 9.722208 8.513508 8.833337 10.767391 13.269062 48 H 7.862537 7.240423 6.401236 8.083081 11.894675 41 42 43 44 45 41 H 0.000000 42 H 6.243823 0.000000 43 H 10.483847 7.600785 0.000000 44 H 5.794013 4.164927 9.321576 0.000000 45 H 11.664745 9.218146 2.254616 10.136982 0.000000 46 H 8.489354 7.909295 4.778112 7.366435 4.288357 47 H 13.215246 11.089585 4.697722 11.287734 2.452661 48 H 10.532380 10.049456 6.327482 8.897822 4.950725 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747186 0.0627369 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4858256170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2792 2542. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3159 599. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000556 -0.000002727 -0.000001983 2 9 0.000000389 -0.000002007 -0.000000417 3 9 -0.000000262 0.000001180 0.000000321 4 8 -0.000000267 0.000001312 0.000000518 5 7 0.000000026 -0.000000890 0.000002699 6 7 0.000000183 -0.000000233 -0.000001304 7 7 -0.000000213 0.000000346 0.000003278 8 7 0.000000053 -0.000000851 0.000004721 9 7 -0.000000351 0.000002092 -0.000000563 10 6 -0.000000011 0.000000029 0.000000218 11 6 0.000000088 -0.000000262 -0.000001412 12 6 0.000000175 -0.000001143 0.000001208 13 6 -0.000000088 0.000000402 0.000000158 14 6 -0.000000065 0.000000922 -0.000002471 15 6 0.000000218 -0.000000970 -0.000001409 16 6 0.000000133 -0.000000721 0.000000073 17 6 -0.000000336 0.000001739 0.000000520 18 6 0.000000181 -0.000001053 -0.000001534 19 6 0.000000088 -0.000000443 -0.000000018 20 6 -0.000000440 0.000002013 0.000000564 21 6 0.000000228 -0.000001637 0.000003577 22 6 0.000000552 -0.000002431 -0.000001786 23 6 -0.000000126 0.000000947 0.000000219 24 6 0.000000132 -0.000000399 -0.000001305 25 6 -0.000000285 0.000000287 0.000004697 26 6 0.000000280 -0.000001137 -0.000001608 27 6 -0.000000170 0.000000997 -0.000000783 28 6 0.000000136 -0.000000500 -0.000001394 29 6 -0.000000245 0.000001632 -0.000000611 30 6 -0.000000145 0.000000895 -0.000000922 31 6 -0.000000286 0.000001528 -0.000000721 32 1 0.000000277 -0.000001187 -0.000001754 33 1 0.000000174 -0.000001236 0.000001279 34 1 0.000000353 -0.000002187 0.000000914 35 1 -0.000000249 0.000001789 -0.000002140 36 1 -0.000000166 0.000001363 -0.000002426 37 1 0.000000019 0.000000617 -0.000003552 38 1 -0.000000298 0.000001406 0.000001602 39 1 -0.000000503 0.000002560 0.000000712 40 1 0.000000249 -0.000001305 -0.000000242 41 1 -0.000000601 0.000003079 0.000000804 42 1 0.000000343 -0.000002609 0.000003274 43 1 0.000000696 -0.000003284 -0.000001988 44 1 -0.000000399 0.000001074 0.000005432 45 1 0.000000478 -0.000002217 -0.000001981 46 1 -0.000000272 0.000001575 -0.000000582 47 1 0.000000266 -0.000001082 -0.000001644 48 1 -0.000000497 0.000002728 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005432 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000032 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 60 DE= -1.77D-11 DEPred=-1.25D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00122 0.00264 0.00301 0.00370 0.00529 Eigenvalues --- 0.00723 0.01011 0.01262 0.01527 0.01579 Eigenvalues --- 0.01819 0.01837 0.02028 0.02113 0.02122 Eigenvalues --- 0.02173 0.02185 0.02199 0.02214 0.02222 Eigenvalues --- 0.02229 0.02236 0.02241 0.02265 0.02276 Eigenvalues --- 0.02282 0.02305 0.02313 0.02328 0.02499 Eigenvalues --- 0.02532 0.02580 0.02855 0.02952 0.03926 Eigenvalues --- 0.04917 0.04971 0.05420 0.05586 0.05678 Eigenvalues --- 0.05733 0.05862 0.06331 0.06673 0.07312 Eigenvalues --- 0.07557 0.08200 0.08503 0.09356 0.12542 Eigenvalues --- 0.14412 0.15056 0.15220 0.15984 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16012 Eigenvalues --- 0.16033 0.16091 0.16138 0.16682 0.17004 Eigenvalues --- 0.17825 0.19129 0.20489 0.21609 0.21993 Eigenvalues --- 0.22635 0.22794 0.23213 0.23893 0.23998 Eigenvalues --- 0.24144 0.24569 0.24854 0.24893 0.25020 Eigenvalues --- 0.25100 0.25854 0.26143 0.26729 0.27227 Eigenvalues --- 0.27749 0.28551 0.29452 0.29996 0.31310 Eigenvalues --- 0.32126 0.32579 0.33932 0.34568 0.34660 Eigenvalues --- 0.34757 0.34804 0.34926 0.35001 0.35141 Eigenvalues --- 0.35514 0.35531 0.35563 0.35611 0.35630 Eigenvalues --- 0.35699 0.35749 0.35800 0.36005 0.36205 Eigenvalues --- 0.36324 0.40689 0.42215 0.42492 0.42882 Eigenvalues --- 0.43073 0.43295 0.44771 0.45631 0.46322 Eigenvalues --- 0.46811 0.47104 0.47554 0.47984 0.48180 Eigenvalues --- 0.48302 0.49294 0.49803 0.50540 0.52324 Eigenvalues --- 0.52992 0.53421 0.55359 0.56392 0.61511 Eigenvalues --- 0.63410 0.67011 1.29964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.52036113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69930 0.30070 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 -0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 -0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 -0.00000 0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 0.00000 0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 0.00000 -0.00000 2.64075 R50 2.04820 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0.00000 0.00000 0.00162 D80 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D81 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D83 3.13258 -0.00000 -0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 -0.00000 -0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 0.00000 0.00000 -0.00000 0.00000 0.00187 D86 -3.13368 0.00000 0.00000 0.00000 0.00000 -3.13368 D87 3.13831 0.00000 -0.00000 -0.00000 -0.00000 3.13831 D88 0.00276 -0.00000 -0.00000 0.00000 -0.00000 0.00276 D89 -3.03090 -0.00000 -0.00000 0.00000 -0.00000 -3.03090 D90 0.11141 -0.00000 -0.00000 0.00000 -0.00000 0.11141 D91 0.11605 -0.00000 -0.00000 0.00000 -0.00000 0.11605 D92 -3.02483 -0.00000 -0.00000 0.00000 -0.00000 -3.02483 D93 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D96 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14100 -0.00000 -0.00000 0.00000 -0.00000 3.14100 D98 -0.00211 0.00000 -0.00000 0.00000 -0.00000 -0.00211 D99 -0.00176 0.00000 -0.00000 0.00000 -0.00000 -0.00176 D100 3.13832 0.00000 -0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D102 0.01327 -0.00000 0.00000 0.00000 0.00000 0.01327 D103 0.00514 0.00000 0.00000 -0.00000 0.00000 0.00514 D104 -3.12903 -0.00000 -0.00000 0.00000 -0.00000 -3.12903 D105 3.13683 0.00000 -0.00000 0.00000 -0.00000 3.13683 D106 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D107 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D108 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D109 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13149 0.00000 0.00000 -0.00000 0.00000 3.13149 D112 -0.00647 0.00000 0.00000 -0.00000 0.00000 -0.00647 D113 0.00067 -0.00000 -0.00000 -0.00000 -0.00000 0.00067 D114 -3.13974 -0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 0.00000 0.00000 -0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.100121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743854 2.565068 2 9 0 -3.543914 -1.092359 1.743323 3 9 0 -7.012268 -1.094044 -1.394632 4 8 0 -0.864935 0.257803 -1.278717 5 7 0 -2.114321 2.041055 0.697242 6 7 0 1.541049 -1.028292 0.241967 7 7 0 -1.823925 2.732766 -0.429254 8 7 0 -3.466189 3.759440 0.714435 9 7 0 8.629789 0.991855 -1.645789 10 6 0 -1.554002 -0.222514 -0.148060 11 6 0 -0.891259 -1.574437 0.258638 12 6 0 -1.417094 0.803484 1.000056 13 6 0 -3.033842 -0.459033 -0.479761 14 6 0 -0.807075 -2.534115 -0.932187 15 6 0 0.474434 -1.400010 0.874076 16 6 0 -3.958614 -0.880194 0.471257 17 6 0 -3.520152 -0.263916 -1.771320 18 6 0 2.646796 -0.984824 1.067099 19 6 0 -5.295201 -1.101227 0.199466 20 6 0 -4.854836 -0.472626 -2.096973 21 6 0 -3.095957 2.667848 1.360307 22 6 0 2.403129 -1.339593 2.362630 23 6 0 -5.719292 -0.887642 -1.100497 24 6 0 3.942749 -0.568977 0.499851 25 6 0 -2.662276 3.750470 -0.374566 26 6 0 5.123748 -0.629203 1.248015 27 6 0 4.000739 -0.101128 -0.816904 28 6 0 6.329860 -0.228403 0.701843 29 6 0 5.202445 0.301313 -1.373847 30 6 0 6.374291 0.240266 -0.615001 31 6 0 7.622230 0.655999 -1.185719 32 1 0 -1.536915 -2.014340 1.022463 33 1 0 -0.359588 1.030083 1.142981 34 1 0 -1.830286 0.414716 1.928975 35 1 0 -0.148698 -2.126470 -1.698743 36 1 0 -1.794601 -2.698546 -1.367319 37 1 0 -0.410382 -3.498525 -0.607845 38 1 0 -1.055010 1.212086 -1.357878 39 1 0 -2.820813 0.052995 -2.534429 40 1 0 -5.976134 -1.427327 0.975009 41 1 0 -5.224471 -0.319216 -3.103412 42 1 0 -3.498435 2.302330 2.294159 43 1 0 3.089276 -1.380436 3.194720 44 1 0 -2.688770 4.508199 -1.144620 45 1 0 5.108299 -0.998770 2.266727 46 1 0 3.087339 -0.056616 -1.396342 47 1 0 7.239454 -0.279436 1.288831 48 1 0 5.237919 0.664185 -2.394545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417496 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623920 4.258238 6.295287 0.000000 5 N 5.099335 3.599487 6.180184 2.940301 0.000000 6 N 2.557119 5.302360 8.708732 3.123344 4.794778 7 N 5.968025 4.723350 6.518845 2.786878 1.353436 8 N 7.173885 4.960303 6.370177 4.795899 2.186479 9 N 9.346068 12.807383 15.782522 9.530128 11.046561 10 C 3.869310 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077867 6.358525 2.391915 3.841879 12 C 3.690910 2.944491 6.375039 2.407375 1.452379 13 C 5.021835 2.367145 4.131357 2.419988 2.912265 14 C 3.907864 4.089902 6.386868 2.813937 5.029524 15 C 1.747038 4.122786 7.828880 3.029319 4.309739 16 C 5.222608 1.354674 3.584980 3.732063 3.462106 17 C 6.261443 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228462 9.968429 4.402185 5.653404 19 C 6.520807 2.334647 2.342973 4.864077 4.498856 20 C 7.398286 4.104930 2.352436 4.137920 4.651521 21 C 5.973711 3.806117 6.089255 4.213102 1.340199 22 C 1.716439 5.984312 10.140366 5.146972 5.882997 23 C 7.482402 3.586292 1.341979 4.990851 4.980456 24 C 3.982000 7.607251 11.130012 5.192369 6.598434 25 C 7.103119 5.358706 6.590318 4.030714 2.090724 26 C 4.704289 8.694148 12.429101 6.560143 7.734551 27 C 4.972034 8.028642 11.072759 4.900702 6.653987 28 C 6.077263 9.966068 13.533548 7.478240 8.743835 29 C 6.288564 9.389242 12.294173 6.068282 7.800716 30 C 6.761106 10.281458 13.475466 7.269609 8.776181 31 C 8.190989 11.675565 14.740246 8.497009 10.013208 32 H 2.769559 2.323302 6.055476 3.302971 4.109184 33 H 3.307910 3.873642 7.430313 2.591605 2.073605 34 H 3.421698 2.289599 6.338428 3.353478 2.059811 35 H 4.373706 4.944158 6.947445 2.524712 5.193523 36 H 4.778744 3.913569 5.458866 3.100343 5.179618 37 H 3.806111 4.597461 7.070040 3.842744 5.940842 38 H 5.232154 4.595928 6.388154 0.976243 2.456185 39 H 6.478040 4.487078 4.492565 2.333284 3.859431 40 H 6.916149 2.572587 2.607653 5.834664 5.198118 41 H 8.356038 5.187761 2.591623 4.761094 5.448751 42 H 5.871227 3.439390 6.122872 4.886805 2.129362 43 H 2.452216 6.796231 11.098891 6.191224 6.709801 44 H 8.040931 6.359067 7.080980 4.627118 3.131972 45 H 4.434233 8.668535 12.661863 7.058942 7.991874 46 H 4.900542 7.409708 10.152750 3.966505 5.986700 47 H 6.776526 10.823513 14.525018 8.518336 9.655452 48 H 7.110699 9.865495 12.416050 6.217318 8.093847 6 7 8 9 10 6 N 0.000000 7 N 5.091085 0.000000 8 N 6.943921 2.249248 0.000000 9 N 7.608867 10.667279 12.631028 0.000000 10 C 3.221916 2.980873 4.500702 10.364723 0.000000 11 C 2.492925 4.460387 5.940392 10.043060 1.559592 12 C 3.560998 2.435276 3.608054 10.391142 1.545828 13 C 4.666323 3.413800 4.405513 11.811223 1.534891 14 C 3.026521 5.387668 7.027880 10.099312 2.552696 15 C 1.294373 4.905197 6.494145 8.864567 2.558479 16 C 5.506432 4.292004 4.672026 12.901718 2.568706 17 C 5.500305 3.695732 4.729618 12.215309 2.549987 18 C 1.380366 6.003907 7.746032 6.860264 4.438968 19 C 6.836771 5.210043 5.218866 14.201806 3.858688 20 C 6.832770 4.716169 5.267138 13.571418 3.841395 21 C 6.034397 2.196545 1.321286 12.220420 3.606520 22 C 2.310260 6.499746 7.947678 7.763656 4.817709 23 C 7.384750 5.360206 5.474105 14.481919 4.324253 24 C 2.458788 6.709640 8.583333 5.385936 5.545638 25 C 6.394109 1.319677 1.353617 11.693447 4.130881 26 C 3.742611 7.898495 9.660845 4.826412 6.834235 27 C 2.833887 6.489063 8.544238 4.828019 5.596181 28 C 4.876886 8.748263 10.576655 3.505721 7.929543 29 C 4.217171 7.494938 9.563722 3.506777 6.886693 30 C 5.069898 8.570753 10.535039 2.591270 7.955504 31 C 6.469613 9.701290 11.670260 1.157428 9.276409 32 H 3.324955 4.972411 6.095368 10.932458 2.140340 33 H 2.942984 2.741411 4.157405 9.412099 2.159262 34 H 4.036603 3.306757 3.916436 11.069109 2.190084 35 H 2.797784 5.294351 7.174477 9.316039 2.829231 36 H 4.062771 5.511803 6.988096 11.061849 2.770418 37 H 3.260722 6.392103 7.985264 10.147193 3.500217 38 H 3.783956 1.940628 4.073976 9.691580 1.941836 39 H 5.282366 3.550594 4.970851 11.523342 2.715781 40 H 7.563374 6.043110 5.768039 15.035093 4.718910 41 H 7.580673 5.294283 5.856872 13.992286 4.713363 42 H 6.379728 3.225871 2.149358 12.819296 4.014983 43 H 3.352576 7.361465 8.691621 7.730173 5.837380 44 H 7.103993 2.100444 2.149675 11.862783 4.965931 45 H 4.101925 8.321562 9.928344 5.627722 7.128816 46 H 2.453411 5.730307 7.871874 5.646261 4.809135 47 H 5.841963 9.704123 11.456581 3.487292 8.910262 48 H 4.845877 7.616497 9.747198 3.488951 7.208546 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531710 3.904517 3.077198 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825873 4.481561 17 C 3.570612 3.639055 1.393805 3.635758 4.923977 18 C 3.676831 4.440467 5.910912 4.280967 2.220089 19 C 4.429688 4.394153 2.446938 4.845315 5.816619 20 C 4.740552 4.799804 2.435483 4.689438 6.171571 21 C 4.906256 2.534603 3.628648 6.128208 5.434296 22 C 3.915983 4.587318 6.198002 4.752695 2.437069 23 C 5.062493 5.077513 2.789383 5.183539 6.521020 24 C 4.943356 5.555337 7.045889 5.336041 3.586066 25 C 5.647308 3.482068 4.227179 6.576377 6.158369 26 C 6.168682 6.700499 8.340290 6.599745 4.727588 27 C 5.221022 5.785549 7.051744 5.389601 4.120841 28 C 7.358858 7.821062 9.440778 7.676080 5.973971 29 C 6.581541 7.050240 8.319492 6.659509 5.504702 30 C 7.539536 7.976923 9.435056 7.705182 6.302076 31 C 8.918548 9.301007 10.737483 9.016335 7.717571 32 H 1.092618 2.820459 2.629914 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148503 2.583264 34 H 2.761979 1.088466 2.830900 4.234243 3.117335 35 H 2.165059 4.180547 3.548284 1.089608 2.745075 36 H 2.173335 4.243959 2.709040 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778453 3.760833 39 H 3.764695 3.876370 2.128195 3.649035 4.958606 40 H 5.137196 5.075627 3.422139 5.619746 6.451416 41 H 5.626338 5.709205 3.420811 5.397535 7.033210 42 H 5.096080 2.872843 3.941523 6.406554 5.613167 43 H 4.950038 5.467488 7.200234 5.791709 3.496165 44 H 6.496047 4.465614 5.023395 7.292468 6.999137 45 H 6.352834 6.887185 8.609818 6.897969 4.855221 46 H 4.568586 5.174206 6.202493 4.638956 3.713055 47 H 8.297398 8.728799 10.425967 8.646568 6.869731 48 H 7.043979 7.472076 8.564464 6.993538 6.134784 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633055 6.826975 0.000000 19 C 1.381734 2.781346 7.990097 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758083 4.310716 6.812283 4.515545 4.990894 22 C 6.652828 7.302868 1.365149 8.000024 8.562578 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907542 7.806803 1.474515 9.258144 9.173346 25 C 4.882516 4.336148 7.258627 5.549844 5.060489 26 C 9.118972 9.163342 2.508882 10.482211 10.525474 27 C 8.100469 7.582955 2.482649 9.404664 8.955322 28 C 10.311678 10.155813 3.777637 11.668600 11.532148 29 C 9.419415 8.749924 3.760812 10.707147 10.112903 30 C 10.450087 9.974532 4.269019 11.774549 11.348910 31 C 11.799212 11.195617 5.702844 13.109790 12.561105 32 H 2.730337 3.847393 4.308751 3.954214 4.807947 33 H 4.129571 4.489627 3.619939 5.458294 5.741314 34 H 2.886437 4.124121 4.769256 4.158716 5.113075 35 H 4.558241 3.852412 4.094878 5.580395 5.004151 36 H 3.371901 3.011339 5.346891 4.154568 3.853848 37 H 4.539831 4.635411 4.297728 5.500931 5.579134 38 H 4.019239 2.902833 4.940679 5.075032 4.221752 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634768 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696376 4.807725 7.076364 4.381815 5.368635 43 H 7.572335 8.342225 2.208861 8.907803 9.588277 44 H 5.767004 4.884366 7.970776 6.329748 5.514294 45 H 9.243737 9.554894 2.738301 10.607397 10.889571 46 H 7.335643 6.621368 2.669119 8.596789 7.983865 47 H 11.243935 11.186326 4.651800 12.608712 12.560766 48 H 9.755724 8.829133 4.627757 10.990550 10.160935 21 22 23 24 25 21 C 0.000000 22 C 6.877803 0.000000 23 C 5.057564 8.841449 0.000000 24 C 7.794921 2.536577 9.798862 0.000000 25 C 2.090439 7.685006 5.602179 7.940314 0.000000 26 C 8.857014 3.024696 11.097469 1.399334 9.079454 27 C 7.922788 3.767703 9.755923 1.398602 7.708842 28 C 9.882705 4.405924 12.201028 2.419729 9.891845 29 C 9.052047 4.948737 10.989662 2.419707 8.645756 30 C 9.973996 5.208874 12.155765 2.794667 9.697366 31 C 11.198629 6.619077 13.430796 4.228509 10.770552 32 H 4.946476 4.216074 4.823762 5.691126 6.037480 33 H 3.196438 3.838686 6.118602 4.634729 3.873736 34 H 2.646112 4.602983 5.098844 6.028099 4.138329 35 H 6.405435 4.860632 5.737954 4.898932 6.527629 36 H 6.158868 5.777561 4.330561 6.398326 6.582418 37 H 7.007859 4.626073 5.936661 5.362741 7.594299 38 H 3.697734 5.684362 5.121584 5.621472 3.161266 39 H 4.699163 7.294522 3.367809 7.439050 4.285028 40 H 5.021388 8.493836 2.159851 9.967286 6.293854 41 H 5.777363 9.439230 2.140006 9.853112 5.529357 42 H 1.080589 6.935182 5.160602 8.175278 3.149344 43 H 7.616481 1.079278 9.812370 2.940953 8.493902 44 H 3.134861 8.510282 6.188789 8.512287 1.080665 45 H 9.031915 2.728241 11.339632 2.159879 9.482275 46 H 7.297600 4.030390 8.850699 2.142379 6.971084 47 H 10.747665 5.066262 13.191205 3.402144 10.819025 48 H 9.357728 5.889132 11.141957 3.402305 8.718863 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806902 6.140786 8.073321 7.518213 8.387593 33 H 5.729855 4.912560 6.821078 6.148312 7.004245 34 H 7.064847 6.465817 8.276922 7.770508 8.591701 35 H 6.222851 4.700795 7.164996 5.885101 7.023198 36 H 7.680215 6.374598 8.740132 7.613006 8.713977 37 H 6.504138 5.571714 7.605250 6.821243 7.746637 38 H 6.953998 5.251456 7.800882 6.323410 7.529331 39 H 8.825436 7.036136 9.710172 8.110566 9.395169 40 H 11.131888 10.222903 12.367276 11.552747 12.563519 41 H 11.230167 9.506849 12.165145 10.587588 11.875878 42 H 9.166807 8.467168 10.273045 9.652132 10.496954 43 H 2.914290 4.308192 4.247705 5.307124 5.285071 44 H 9.651582 8.130364 10.352802 8.945485 10.031691 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322992 3.266364 0.000000 34 H 9.955380 2.609242 1.777474 0.000000 35 H 8.269984 3.056907 4.252493 4.737690 0.000000 36 H 9.998133 2.499119 4.718426 4.534229 1.773728 37 H 9.061835 2.475840 4.855539 4.874940 1.772307 38 H 8.696745 4.038326 2.602121 3.469907 3.476139 39 H 10.547026 4.309726 4.531630 4.586279 3.548046 40 H 13.925678 4.478114 6.132917 4.635864 6.449556 41 H 13.025602 5.787431 6.596935 6.114252 5.568010 42 H 11.768141 4.909013 3.577175 2.545421 6.839465 43 H 6.624423 5.149969 4.681335 5.387650 5.914983 44 H 11.007172 6.968969 4.770272 5.190432 7.125857 45 H 4.580119 6.836552 5.939430 7.089145 6.680768 46 H 4.595369 5.573780 4.417056 5.955075 3.853268 47 H 2.673005 8.950167 7.712428 9.118761 8.180582 48 H 2.673250 8.046665 6.631747 8.289426 6.106352 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979965 4.813309 0.000000 39 H 3.160099 4.704805 2.417813 0.000000 40 H 4.958600 6.145965 6.051968 4.946065 0.000000 41 H 4.520977 6.285802 4.772439 2.497970 4.292602 42 H 6.427926 7.183844 4.527287 5.369725 4.667921 43 H 6.811892 5.585106 6.680003 8.355060 9.333327 44 H 7.265418 8.341870 3.684971 4.668817 7.108450 45 H 7.984081 6.705801 7.484118 9.328886 11.167670 46 H 5.551034 4.970162 4.332452 6.017766 9.468300 47 H 9.722211 8.513513 8.833337 10.767395 13.269058 48 H 7.862538 7.240425 6.401237 8.083086 11.894676 41 42 43 44 45 41 H 0.000000 42 H 6.243836 0.000000 43 H 10.483847 7.600771 0.000000 44 H 5.794013 4.164927 9.321572 0.000000 45 H 11.664746 9.218128 2.254616 10.136975 0.000000 46 H 8.489360 7.909288 4.778112 7.366432 4.288357 47 H 13.215249 11.089565 4.697722 11.287726 2.452661 48 H 10.532387 10.049445 6.327482 8.897817 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747185 0.0627369 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4858598527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2842. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3135 1664. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2637 2124. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000563 -0.000002724 -0.000001926 2 9 0.000000371 -0.000002011 -0.000000412 3 9 -0.000000229 0.000001177 0.000000322 4 8 -0.000000271 0.000001278 0.000000532 5 7 0.000000087 -0.000000882 0.000002707 6 7 0.000000113 -0.000000221 -0.000001292 7 7 -0.000000079 0.000000524 0.000003368 8 7 -0.000000032 -0.000001010 0.000004670 9 7 -0.000000362 0.000002063 -0.000000576 10 6 -0.000000008 0.000000072 0.000000178 11 6 0.000000137 -0.000000336 -0.000001409 12 6 0.000000201 -0.000001163 0.000001232 13 6 -0.000000054 0.000000394 0.000000171 14 6 -0.000000081 0.000000935 -0.000002459 15 6 0.000000232 -0.000000913 -0.000001461 16 6 0.000000140 -0.000000711 0.000000081 17 6 -0.000000368 0.000001736 0.000000469 18 6 0.000000223 -0.000001050 -0.000001529 19 6 0.000000071 -0.000000451 -0.000000037 20 6 -0.000000404 0.000002011 0.000000569 21 6 0.000000053 -0.000001546 0.000003564 22 6 0.000000535 -0.000002446 -0.000001807 23 6 -0.000000172 0.000000929 0.000000241 24 6 0.000000130 -0.000000393 -0.000001280 25 6 -0.000000256 0.000000247 0.000004693 26 6 0.000000264 -0.000001140 -0.000001605 27 6 -0.000000155 0.000001011 -0.000000791 28 6 0.000000142 -0.000000517 -0.000001408 29 6 -0.000000263 0.000001646 -0.000000618 30 6 -0.000000144 0.000000884 -0.000000924 31 6 -0.000000271 0.000001556 -0.000000706 32 1 0.000000277 -0.000001182 -0.000001745 33 1 0.000000194 -0.000001248 0.000001265 34 1 0.000000354 -0.000002160 0.000000907 35 1 -0.000000252 0.000001786 -0.000002143 36 1 -0.000000168 0.000001363 -0.000002427 37 1 0.000000020 0.000000614 -0.000003552 38 1 -0.000000316 0.000001411 0.000001607 39 1 -0.000000499 0.000002574 0.000000717 40 1 0.000000250 -0.000001306 -0.000000239 41 1 -0.000000599 0.000003075 0.000000802 42 1 0.000000339 -0.000002639 0.000003238 43 1 0.000000695 -0.000003308 -0.000001986 44 1 -0.000000394 0.000001079 0.000005447 45 1 0.000000489 -0.000002226 -0.000001984 46 1 -0.000000278 0.000001588 -0.000000583 47 1 0.000000272 -0.000001102 -0.000001644 48 1 -0.000000498 0.000002731 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005447 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000051 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 61 DE= 6.82D-12 DEPred=-3.10D-12 R=-2.20D+00 Trust test=-2.20D+00 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00127 0.00213 0.00310 0.00397 0.00554 Eigenvalues --- 0.00705 0.01012 0.01289 0.01531 0.01574 Eigenvalues --- 0.01801 0.01833 0.02021 0.02106 0.02121 Eigenvalues --- 0.02173 0.02185 0.02197 0.02214 0.02222 Eigenvalues --- 0.02229 0.02235 0.02239 0.02264 0.02273 Eigenvalues --- 0.02277 0.02304 0.02313 0.02327 0.02503 Eigenvalues --- 0.02531 0.02560 0.02865 0.02963 0.03922 Eigenvalues --- 0.04908 0.05007 0.05414 0.05585 0.05678 Eigenvalues --- 0.05721 0.05877 0.06339 0.06687 0.07333 Eigenvalues --- 0.07546 0.08138 0.08531 0.09362 0.12669 Eigenvalues --- 0.14498 0.15025 0.15348 0.15978 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16033 0.16088 0.16136 0.16716 0.16964 Eigenvalues --- 0.17762 0.19342 0.20620 0.21789 0.22013 Eigenvalues --- 0.22657 0.22856 0.23106 0.23781 0.23996 Eigenvalues --- 0.24142 0.24557 0.24856 0.24894 0.25020 Eigenvalues --- 0.25148 0.25845 0.26138 0.26830 0.27275 Eigenvalues --- 0.27601 0.28597 0.29459 0.30004 0.31377 Eigenvalues --- 0.32154 0.32656 0.33943 0.34568 0.34663 Eigenvalues --- 0.34736 0.34804 0.34910 0.34984 0.35162 Eigenvalues --- 0.35515 0.35537 0.35579 0.35599 0.35629 Eigenvalues --- 0.35697 0.35750 0.35801 0.35993 0.36211 Eigenvalues --- 0.36345 0.40615 0.42211 0.42752 0.42936 Eigenvalues --- 0.43141 0.43286 0.44803 0.45794 0.46297 Eigenvalues --- 0.46812 0.47104 0.47521 0.47961 0.48146 Eigenvalues --- 0.48346 0.49331 0.49909 0.50478 0.52271 Eigenvalues --- 0.53028 0.53505 0.55310 0.56366 0.61450 Eigenvalues --- 0.63435 0.67261 1.29838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-6.30842306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26627255D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 0.00000 0.00000 3.30143 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62596 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 -0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 -0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87554 A24 1.89761 0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 0.00000 0.00000 1.94247 A26 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 -0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 -0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89636 0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 0.00000 0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 -0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11000 A59 2.24979 0.00000 0.00000 0.00000 0.00000 2.24979 A60 2.06847 -0.00000 0.00000 0.00000 0.00000 2.06847 A61 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 0.00000 0.00000 -0.00000 -0.00000 2.13127 A63 2.12227 0.00000 0.00000 0.00000 0.00000 2.12227 A64 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A66 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A67 2.12559 -0.00000 0.00000 0.00000 0.00000 2.12559 A68 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A69 2.10863 -0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07412 0.00000 0.00000 -0.00000 -0.00000 2.07412 A72 2.10834 0.00000 0.00000 0.00000 0.00000 2.10835 A73 2.07450 -0.00000 0.00000 -0.00000 -0.00000 2.07450 A74 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A75 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A76 2.09934 0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 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0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.249730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747318 -1.743805 2.565086 2 9 0 -3.543931 -1.092363 1.743311 3 9 0 -7.012238 -1.094068 -1.394697 4 8 0 -0.864922 0.257852 -1.278678 5 7 0 -2.114362 2.041062 0.697285 6 7 0 1.541059 -1.028272 0.241975 7 7 0 -1.823943 2.732804 -0.429186 8 7 0 -3.466304 3.759389 0.714446 9 7 0 8.629817 0.991747 -1.645848 10 6 0 -1.554001 -0.222486 -0.148036 11 6 0 -0.891250 -1.574407 0.258655 12 6 0 -1.417117 0.803499 1.000094 13 6 0 -3.033833 -0.459016 -0.479760 14 6 0 -0.807062 -2.534082 -0.932173 15 6 0 0.474444 -1.399976 0.874090 16 6 0 -3.958615 -0.880194 0.471240 17 6 0 -3.520126 -0.263896 -1.771326 18 6 0 2.646810 -0.984803 1.067103 19 6 0 -5.295195 -1.101241 0.199427 20 6 0 -4.854802 -0.472619 -2.097000 21 6 0 -3.096057 2.667800 1.360315 22 6 0 2.403144 -1.339556 2.362638 23 6 0 -5.719269 -0.887652 -1.100540 24 6 0 3.942765 -0.568977 0.499844 25 6 0 -2.662340 3.750472 -0.374517 26 6 0 5.123761 -0.629176 1.248014 27 6 0 4.000760 -0.101181 -0.816929 28 6 0 6.329876 -0.228402 0.701828 29 6 0 5.202469 0.301234 -1.373886 30 6 0 6.374313 0.240212 -0.615035 31 6 0 7.622254 0.655917 -1.185767 32 1 0 -1.536903 -2.014316 1.022479 33 1 0 -0.359616 1.030114 1.143029 34 1 0 -1.830310 0.414717 1.929006 35 1 0 -0.148694 -2.126427 -1.698733 36 1 0 -1.794589 -2.698523 -1.367300 37 1 0 -0.410355 -3.498487 -0.607836 38 1 0 -1.055007 1.212134 -1.357830 39 1 0 -2.820779 0.053029 -2.534422 40 1 0 -5.976136 -1.427354 0.974958 41 1 0 -5.224423 -0.319206 -3.103444 42 1 0 -3.498563 2.302247 2.294142 43 1 0 3.089293 -1.380399 3.194726 44 1 0 -2.688829 4.508215 -1.144557 45 1 0 5.108309 -0.998699 2.266741 46 1 0 3.087361 -0.056689 -1.396372 47 1 0 7.239468 -0.279413 1.288821 48 1 0 5.237947 0.664064 -2.394599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417523 0.000000 3 F 8.735716 4.677205 0.000000 4 O 4.623902 4.258237 6.295287 0.000000 5 N 5.099324 3.599471 6.180179 2.940300 0.000000 6 N 2.557119 5.302381 8.708726 3.123339 4.794812 7 N 5.968004 4.723347 6.518863 2.786888 1.353436 8 N 7.173884 4.960251 6.370100 4.795883 2.186479 9 N 9.346069 12.807422 15.782509 9.530136 11.046661 10 C 3.869303 2.879879 5.666231 1.408511 2.480367 11 C 2.834294 3.077871 6.358522 2.391916 3.841877 12 C 3.690899 2.944487 6.375042 2.407374 1.452378 13 C 5.021839 2.367145 4.131357 2.419988 2.912259 14 C 3.907871 4.089892 6.386844 2.813949 5.029523 15 C 1.747039 4.122804 7.828881 3.029308 4.309746 16 C 5.222625 1.354675 3.584979 3.732063 3.462095 17 C 6.261443 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228491 9.968430 4.402175 5.653440 19 C 6.520827 2.334648 2.342973 4.864077 4.498847 20 C 7.398291 4.104930 2.352436 4.137920 4.651519 21 C 5.973713 3.806061 6.089189 4.213086 1.340200 22 C 1.716439 5.984344 10.140377 5.146955 5.883012 23 C 7.482416 3.586292 1.341978 4.990851 4.980451 24 C 3.982000 7.607283 11.130009 5.192364 6.598490 25 C 7.103106 5.358680 6.590292 4.030709 2.090724 26 C 4.704289 8.694180 12.429100 6.560131 7.734591 27 C 4.972034 8.028676 11.072749 4.900712 6.654079 28 C 6.077264 9.966102 13.533544 7.478233 8.743892 29 C 6.288565 9.389278 12.294160 6.068293 7.800818 30 C 6.761107 10.281494 13.475456 7.269612 8.776265 31 C 8.190990 11.675602 14.740233 8.497015 10.013302 32 H 2.769563 2.323307 6.055484 3.302972 4.109172 33 H 3.307895 3.873643 7.430315 2.591599 2.073604 34 H 3.421692 2.289601 6.338439 3.353478 2.059810 35 H 4.373715 4.944147 6.947405 2.524721 5.193526 36 H 4.778748 3.913546 5.458836 3.100369 5.179617 37 H 3.806120 4.597459 7.070024 3.842752 5.940840 38 H 5.232133 4.595925 6.388155 0.976243 2.456186 39 H 6.478032 4.487078 4.492564 2.333286 3.859434 40 H 6.916175 2.572587 2.607653 5.834664 5.198106 41 H 8.356040 5.187761 2.591623 4.761094 5.448751 42 H 5.871239 3.439309 6.122777 4.886783 2.129362 43 H 2.452215 6.796266 11.098906 6.191206 6.709816 44 H 8.040914 6.359045 7.080961 4.627116 3.131971 45 H 4.434235 8.668564 12.661867 7.058924 7.991890 46 H 4.900542 7.409742 10.152737 3.966527 5.986809 47 H 6.776527 10.823546 14.525015 8.518325 9.655499 48 H 7.110700 9.865531 12.416032 6.217338 8.093967 6 7 8 9 10 6 N 0.000000 7 N 5.091109 0.000000 8 N 6.943963 2.249249 0.000000 9 N 7.608866 10.667363 12.631191 0.000000 10 C 3.221924 2.980882 4.500679 10.364745 0.000000 11 C 2.492924 4.460394 5.940373 10.043057 1.559592 12 C 3.561031 2.435275 3.608053 10.391214 1.545829 13 C 4.666325 3.413812 4.405463 11.811232 1.534891 14 C 3.026510 5.387683 7.027852 10.099282 2.552697 15 C 1.294373 4.905199 6.494153 8.864566 2.558478 16 C 5.506442 4.292010 4.671965 12.901737 2.568706 17 C 5.500295 3.695753 4.729565 12.215297 2.549987 18 C 1.380366 6.003925 7.746089 6.860264 4.438975 19 C 6.836776 5.210052 5.218793 14.201816 3.858688 20 C 6.832759 4.716191 5.267072 13.571398 3.841395 21 C 6.034441 2.196546 1.321286 12.220568 3.606496 22 C 2.310259 6.499743 7.947716 7.763658 4.817709 23 C 7.384747 5.360222 5.474031 14.481911 4.324253 24 C 2.458788 6.709678 8.583421 5.385936 5.545650 25 C 6.394140 1.319677 1.353617 11.693573 4.130873 26 C 3.742612 7.898513 9.660923 4.826412 6.834242 27 C 2.833885 6.489143 8.544364 4.828019 5.596204 28 C 4.876887 8.748297 10.576757 3.505720 7.929553 29 C 4.217168 7.495029 9.563869 3.506777 6.886717 30 C 5.069897 8.570820 10.535173 2.591270 7.955522 31 C 6.469612 9.701367 11.670411 1.157428 9.276429 32 H 3.324954 4.972411 6.095337 10.932455 2.140339 33 H 2.943029 2.741399 4.157420 9.412184 2.159262 34 H 4.036635 3.306756 3.916435 11.069182 2.190086 35 H 2.797777 5.294368 7.174455 9.316011 2.829229 36 H 4.062764 5.511827 6.988056 11.061823 2.770423 37 H 3.260699 6.392115 7.985238 10.147136 3.500217 38 H 3.783960 1.940639 4.073965 9.691612 1.941837 39 H 5.282350 3.550619 4.970810 11.523320 2.715782 40 H 7.563383 6.043116 5.767965 15.035110 4.718909 41 H 7.580656 5.294308 5.856809 13.992253 4.713363 42 H 6.379775 3.225871 2.149358 12.819459 4.014951 43 H 3.352576 7.361459 8.691667 7.730178 5.837380 44 H 7.104021 2.100444 2.149675 11.862907 4.965926 45 H 4.101929 8.321553 9.928394 5.627721 7.128816 46 H 2.453406 5.730413 7.872010 5.646261 4.809166 47 H 5.841964 9.704145 11.456675 3.487292 8.910269 48 H 4.845874 7.616615 9.747368 3.488952 7.208576 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525869 2.529364 0.000000 14 C 1.531709 3.904519 3.077187 0.000000 15 C 1.508080 2.906748 3.876380 2.488180 0.000000 16 C 3.152118 3.094143 1.391766 3.825858 4.481570 17 C 3.570609 3.639058 1.393806 3.635744 4.923971 18 C 3.676831 4.440498 5.910917 4.280958 2.220089 19 C 4.429687 4.394154 2.446938 4.845295 5.816627 20 C 4.740548 4.799807 2.435483 4.689419 6.171566 21 C 4.906236 2.534603 3.628599 6.128179 5.434307 22 C 3.915983 4.587331 6.198007 4.752693 2.437069 23 C 5.062491 5.077515 2.789384 5.183517 6.521021 24 C 4.943355 5.555383 7.045895 5.336026 3.586066 25 C 5.647301 3.482066 4.227160 6.576371 6.158372 26 C 6.168683 6.700531 8.340294 6.599739 4.727590 27 C 5.221018 5.785621 7.051753 5.389568 4.120839 28 C 7.358858 7.821105 9.440783 7.676067 5.973972 29 C 6.581537 7.050317 8.319501 6.659474 5.504700 30 C 7.539534 7.976986 9.435063 7.705156 6.302076 31 C 8.918545 9.301076 10.737491 9.016307 7.717571 32 H 1.092618 2.820449 2.629920 2.150230 2.108305 33 H 2.801479 1.090914 3.464446 4.148513 2.583277 34 H 2.761978 1.088466 2.830906 4.234241 3.117346 35 H 2.165059 4.180554 3.548264 1.089608 2.745077 36 H 2.173335 4.243960 2.709030 1.091597 3.443627 37 H 2.164290 4.701712 4.017141 1.092084 2.717117 38 H 3.225624 2.420311 2.734867 3.778464 3.760825 39 H 3.764693 3.876374 2.128196 3.649027 4.958596 40 H 5.137196 5.075627 3.422139 5.619726 6.451427 41 H 5.626334 5.709209 3.420811 5.397515 7.033202 42 H 5.096051 2.872842 3.941456 6.406509 5.613179 43 H 4.950038 5.467501 7.200241 5.791707 3.496165 44 H 6.496044 4.465612 5.023382 7.292468 6.999139 45 H 6.352838 6.887198 8.609820 6.897976 4.855224 46 H 4.568581 5.174292 6.202504 4.638911 3.713052 47 H 8.297399 8.728834 10.425970 8.646560 6.869732 48 H 7.043973 7.472165 8.564476 6.993494 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633071 6.826967 0.000000 19 C 1.381734 2.781346 7.990110 0.000000 20 C 2.750477 1.389601 8.157700 2.421299 0.000000 21 C 3.758021 4.310667 6.812342 4.515477 4.990836 22 C 6.652846 7.302864 1.365149 8.000043 8.562577 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907558 7.806793 1.474515 9.258156 9.173335 25 C 4.882490 4.336131 7.258662 5.549816 5.060469 26 C 9.118988 9.163331 2.508882 10.482224 10.525462 27 C 8.100486 7.582946 2.482649 9.404673 8.955307 28 C 10.311694 10.155801 3.777637 11.668613 11.532134 29 C 9.419432 8.749913 3.760812 10.707156 10.112885 30 C 10.450105 9.974520 4.269019 11.774559 11.348893 31 C 11.799230 11.195605 5.702844 13.109800 12.561086 32 H 2.730345 3.847400 4.308752 3.954222 4.807955 33 H 4.129572 4.489627 3.619980 5.458296 5.741314 34 H 2.886444 4.124130 4.769291 4.158725 5.113085 35 H 4.558220 3.852381 4.094874 5.580366 5.004113 36 H 3.371877 3.011332 5.346885 4.154538 3.853831 37 H 4.539825 4.635403 4.297707 5.500920 5.579122 38 H 4.019237 2.902836 4.940676 5.075031 4.221754 39 H 3.346577 1.082517 6.628922 3.863807 2.145902 40 H 2.150235 3.863638 8.634787 1.082349 3.406734 41 H 3.833451 2.163846 8.932681 3.394930 1.083091 42 H 3.696289 4.807658 7.076435 4.381716 5.368556 43 H 7.572357 8.342222 2.208861 8.907827 9.588278 44 H 5.766985 4.884356 7.970805 6.329726 5.514281 45 H 9.243753 9.554884 2.738303 10.607412 10.889563 46 H 7.335660 6.621360 2.669118 8.596797 7.983849 47 H 11.243951 11.186313 4.651800 12.608725 12.560752 48 H 9.755742 8.829123 4.627756 10.990557 10.160915 21 22 23 24 25 21 C 0.000000 22 C 6.877845 0.000000 23 C 5.057498 8.841459 0.000000 24 C 7.795008 2.536577 9.798861 0.000000 25 C 2.090438 7.685020 5.602153 7.940375 0.000000 26 C 8.857092 3.024696 11.097469 1.399334 9.079499 27 C 7.922907 3.767704 9.755917 1.398602 7.708947 28 C 9.882803 4.405926 12.201026 2.419729 9.891911 29 C 9.052183 4.948739 10.989655 2.419707 8.645878 30 C 9.974121 5.208876 12.155760 2.794668 9.697467 31 C 11.198768 6.619079 13.430789 4.228510 10.770668 32 H 4.946443 4.216076 4.823771 5.691126 6.037465 33 H 3.196457 3.838701 6.118603 4.634788 3.873736 34 H 2.646112 4.603003 5.098854 6.028146 4.138328 35 H 6.405414 4.860635 5.737918 4.898921 6.527627 36 H 6.158825 5.777559 4.330534 6.398314 6.582413 37 H 7.007832 4.626064 5.936647 5.362708 7.594293 38 H 3.697724 5.684347 5.121585 5.621479 3.161263 39 H 4.699126 7.294508 3.367809 7.439031 4.285018 40 H 5.021319 8.493862 2.159851 9.967304 6.293823 41 H 5.777309 9.439223 2.140006 9.853091 5.529340 42 H 1.080589 6.935240 5.160509 8.175377 3.149344 43 H 7.616530 1.079278 9.812384 2.940954 8.493917 44 H 3.134860 8.510289 6.188771 8.512342 1.080665 45 H 9.031967 2.728241 11.339636 2.159879 9.482291 46 H 7.297728 4.030391 8.850692 2.142379 6.971207 47 H 10.747756 5.066263 13.191204 3.402144 10.819079 48 H 9.357882 5.889134 11.141947 3.402306 8.719012 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140783 8.073321 7.518209 8.387591 33 H 5.729895 4.912651 6.821131 6.148407 7.004322 34 H 7.064883 6.465886 8.276968 7.770582 8.591765 35 H 6.222850 4.700762 7.164988 5.885066 7.023176 36 H 7.680211 6.374571 8.740121 7.612976 8.713956 37 H 6.504119 5.571655 7.605221 6.821180 7.746589 38 H 6.953993 5.251490 7.800886 6.323448 7.529353 39 H 8.825415 7.036118 9.710150 8.110546 9.395147 40 H 11.131908 10.222918 12.367297 11.552761 12.563536 41 H 11.230146 9.506823 12.165121 10.587558 11.875849 42 H 9.166902 8.467294 10.273162 9.652276 10.497093 43 H 2.914290 4.308196 4.247708 5.307129 5.285075 44 H 9.651619 8.130465 10.352860 8.945605 10.031788 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323075 3.266357 0.000000 34 H 9.955449 2.609229 1.777474 0.000000 35 H 8.269958 3.056908 4.252510 4.737692 0.000000 36 H 9.998108 2.499116 4.718435 4.534222 1.773728 37 H 9.061782 2.475844 4.855546 4.874936 1.772307 38 H 8.696772 4.038325 2.602113 3.469907 3.476148 39 H 10.547004 4.309732 4.531629 4.586288 3.548019 40 H 13.925695 4.478122 6.132919 4.635872 6.449528 41 H 13.025570 5.787438 6.596934 6.114262 5.567970 42 H 11.768294 4.908966 3.577201 2.545419 6.839431 43 H 6.624428 5.149971 4.681347 5.387670 5.914986 44 H 11.007285 6.968958 4.770269 5.190431 7.125859 45 H 4.580119 6.836557 5.939446 7.089163 6.680781 46 H 4.595369 5.573775 4.417166 5.955153 3.853218 47 H 2.673005 8.950169 7.712471 9.118801 8.180579 48 H 2.673250 8.046659 6.631856 8.289510 6.106305 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979989 4.813317 0.000000 39 H 3.160108 4.704800 2.417818 0.000000 40 H 4.958567 6.145954 6.051967 4.946065 0.000000 41 H 4.520963 6.285789 4.772442 2.497969 4.292602 42 H 6.427859 7.183802 4.527273 5.369674 4.667819 43 H 6.811889 5.585097 6.679986 8.355047 9.333359 44 H 7.265422 8.341870 3.684971 4.668813 7.108425 45 H 7.984087 6.705802 7.484100 9.328865 11.167693 46 H 5.550997 4.970089 4.332507 6.017750 9.468311 47 H 9.722205 8.513492 8.833334 10.767371 13.269080 48 H 7.862499 7.240349 6.401292 8.083067 11.894688 41 42 43 44 45 41 H 0.000000 42 H 6.243760 0.000000 43 H 10.483843 7.600841 0.000000 44 H 5.794003 4.164927 9.321580 0.000000 45 H 11.664731 9.218201 2.254612 10.136982 0.000000 46 H 8.489333 7.909416 4.778116 7.366555 4.288357 47 H 13.215225 11.089678 4.697723 11.287772 2.452660 48 H 10.532353 10.049603 6.327487 8.897970 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747197 0.0627365 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4854973676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000001 -0.000001 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2268 2116. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2366 1750. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000446 -0.000002678 -0.000002223 2 9 0.000000329 -0.000001991 -0.000000432 3 9 -0.000000410 0.000001163 0.000000299 4 8 -0.000000348 0.000001219 0.000000359 5 7 -0.000000344 -0.000001078 0.000003121 6 7 0.000000388 -0.000000136 -0.000001276 7 7 -0.000000307 0.000000227 0.000003114 8 7 0.000000331 -0.000000824 0.000004652 9 7 -0.000000453 0.000002084 -0.000000557 10 6 0.000000097 -0.000000062 0.000000402 11 6 0.000000005 -0.000000096 -0.000001375 12 6 0.000000221 -0.000001066 0.000001061 13 6 -0.000000292 0.000000422 -0.000000130 14 6 -0.000000021 0.000000844 -0.000002593 15 6 0.000000209 -0.000001185 -0.000001174 16 6 0.000000102 -0.000000757 0.000000137 17 6 -0.000000245 0.000001769 0.000000705 18 6 -0.000000083 -0.000001170 -0.000001639 19 6 0.000000120 -0.000000415 -0.000000004 20 6 -0.000000581 0.000001990 0.000000594 21 6 0.000000640 -0.000001919 0.000003579 22 6 0.000000676 -0.000002406 -0.000001586 23 6 0.000000143 0.000001007 0.000000212 24 6 0.000000211 -0.000000375 -0.000001341 25 6 -0.000000551 0.000000700 0.000004665 26 6 0.000000442 -0.000001116 -0.000001635 27 6 -0.000000247 0.000001067 -0.000000908 28 6 -0.000000001 -0.000000588 -0.000001236 29 6 -0.000000259 0.000001603 -0.000000512 30 6 -0.000000123 0.000000941 -0.000001062 31 6 -0.000000153 0.000001560 -0.000000694 32 1 0.000000392 -0.000001218 -0.000001785 33 1 0.000000123 -0.000001161 0.000001362 34 1 0.000000314 -0.000002278 0.000000888 35 1 -0.000000264 0.000001813 -0.000002105 36 1 -0.000000153 0.000001385 -0.000002409 37 1 -0.000000006 0.000000626 -0.000003545 38 1 -0.000000178 0.000001434 0.000001641 39 1 -0.000000439 0.000002531 0.000000756 40 1 0.000000264 -0.000001316 -0.000000240 41 1 -0.000000631 0.000003082 0.000000778 42 1 0.000000317 -0.000002510 0.000003230 43 1 0.000000723 -0.000003231 -0.000002027 44 1 -0.000000388 0.000001110 0.000005366 45 1 0.000000454 -0.000002252 -0.000001961 46 1 -0.000000241 0.000001580 -0.000000561 47 1 0.000000287 -0.000001085 -0.000001637 48 1 -0.000000515 0.000002759 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005366 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000101 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 62 DE= 2.64D-11 DEPred=-3.25D-11 R=-8.12D-01 Trust test=-8.12D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00118 0.00288 0.00298 0.00378 0.00537 Eigenvalues --- 0.00701 0.01009 0.01271 0.01526 0.01579 Eigenvalues --- 0.01821 0.01841 0.02029 0.02111 0.02122 Eigenvalues --- 0.02173 0.02185 0.02200 0.02214 0.02221 Eigenvalues --- 0.02228 0.02236 0.02244 0.02265 0.02275 Eigenvalues --- 0.02278 0.02304 0.02313 0.02328 0.02500 Eigenvalues --- 0.02532 0.02573 0.02870 0.02947 0.03929 Eigenvalues --- 0.04926 0.04986 0.05416 0.05585 0.05676 Eigenvalues --- 0.05728 0.05869 0.06330 0.06680 0.07322 Eigenvalues --- 0.07559 0.08184 0.08504 0.09370 0.12547 Eigenvalues --- 0.14618 0.14986 0.15361 0.15980 0.15992 Eigenvalues --- 0.16000 0.16002 0.16003 0.16010 0.16013 Eigenvalues --- 0.16034 0.16084 0.16136 0.16732 0.16991 Eigenvalues --- 0.17792 0.19184 0.20510 0.21788 0.22044 Eigenvalues --- 0.22650 0.22903 0.23159 0.23865 0.23998 Eigenvalues --- 0.24141 0.24565 0.24861 0.24905 0.25019 Eigenvalues --- 0.25140 0.25847 0.26158 0.26797 0.27236 Eigenvalues --- 0.27613 0.28588 0.29474 0.30029 0.31401 Eigenvalues --- 0.32163 0.32650 0.33816 0.34569 0.34646 Eigenvalues --- 0.34748 0.34804 0.34903 0.34982 0.35164 Eigenvalues --- 0.35514 0.35539 0.35566 0.35602 0.35630 Eigenvalues --- 0.35699 0.35752 0.35801 0.35991 0.36208 Eigenvalues --- 0.36326 0.40622 0.42204 0.42766 0.42890 Eigenvalues --- 0.43226 0.43294 0.44821 0.46018 0.46294 Eigenvalues --- 0.46805 0.47106 0.47531 0.47959 0.48152 Eigenvalues --- 0.48316 0.49299 0.49948 0.50445 0.52323 Eigenvalues --- 0.53012 0.53404 0.55309 0.56386 0.61460 Eigenvalues --- 0.63400 0.67050 1.29824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.78495781D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17866291D-03 Quartic linear search produced a step of -0.67268. Iteration 1 RMS(Cart)= 0.00003141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30143 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 -0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 0.00000 -0.00000 2.61110 R30 2.62596 0.00000 0.00000 -0.00000 0.00000 2.62597 R31 2.04566 0.00000 -0.00000 0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 -0.00000 0.00000 2.61533 R35 2.04534 -0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 -0.00000 0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 -0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 0.00000 -0.00000 0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 0.00000 2.10136 A4 1.90702 -0.00000 -0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 -0.00000 -0.00000 0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 -0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 -0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 -0.00000 0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 -0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 -0.00000 0.00000 1.91768 A19 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 -0.00000 -0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 -0.00000 -0.00000 -0.00000 1.89197 A23 1.87554 -0.00000 -0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94247 -0.00000 -0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 -0.00000 0.00000 -0.00000 1.90748 A27 2.14074 0.00000 -0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 -0.00000 -0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 -0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 -0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 0.00000 -0.00000 0.00000 -0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 -0.00000 0.00000 1.98286 A37 2.11027 -0.00000 -0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A40 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 -0.00000 -0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 0.00000 0.00000 -0.00000 0.00000 2.13087 A43 2.05873 -0.00000 -0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 1.99996 0.00000 0.00000 -0.00000 0.00000 1.99996 A46 2.07484 0.00000 0.00000 -0.00000 0.00000 2.07484 A47 2.20837 -0.00000 -0.00000 0.00000 -0.00000 2.20837 A48 2.04485 0.00000 0.00000 -0.00000 0.00000 2.04485 A49 2.11276 -0.00000 -0.00000 -0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 0.00000 0.00000 2.12558 A51 2.06758 -0.00000 -0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 0.00000 0.00000 -0.00000 0.00000 1.92813 A55 2.14383 0.00000 0.00000 0.00000 0.00000 2.14383 A56 2.21122 -0.00000 -0.00000 -0.00000 -0.00000 2.21122 A57 1.92338 -0.00000 -0.00000 -0.00000 -0.00000 1.92338 A58 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0.00000 -0.00000 -3.14096 D83 3.13258 -0.00000 -0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 -0.00000 -0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D86 -3.13369 0.00000 0.00000 -0.00000 0.00000 -3.13368 D87 3.13832 -0.00000 -0.00000 0.00000 -0.00000 3.13832 D88 0.00276 -0.00000 -0.00000 0.00000 -0.00000 0.00276 D89 -3.03093 -0.00000 0.00002 -0.00001 0.00001 -3.03092 D90 0.11138 -0.00000 0.00002 -0.00001 0.00001 0.11139 D91 0.11601 0.00000 0.00002 -0.00001 0.00001 0.11603 D92 -3.02487 0.00000 0.00002 -0.00001 0.00002 -3.02485 D93 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D96 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14100 -0.00000 -0.00000 0.00000 -0.00000 3.14100 D98 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D99 -0.00176 -0.00000 -0.00000 0.00000 -0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 -0.00000 0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00176 0.00000 0.00000 -0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.910542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747309 -1.743833 2.565075 2 9 0 -3.543921 -1.092370 1.743316 3 9 0 -7.012257 -1.094055 -1.394659 4 8 0 -0.864931 0.257823 -1.278701 5 7 0 -2.114339 2.041056 0.697260 6 7 0 1.541053 -1.028284 0.241969 7 7 0 -1.823932 2.732780 -0.429226 8 7 0 -3.466228 3.759425 0.714444 9 7 0 8.629800 0.991809 -1.645814 10 6 0 -1.554003 -0.222504 -0.148051 11 6 0 -0.891255 -1.574426 0.258644 12 6 0 -1.417106 0.803488 1.000072 13 6 0 -3.033839 -0.459028 -0.479761 14 6 0 -0.807069 -2.534102 -0.932184 15 6 0 0.474438 -1.399997 0.874080 16 6 0 -3.958614 -0.880199 0.471248 17 6 0 -3.520143 -0.263906 -1.771322 18 6 0 2.646801 -0.984814 1.067101 19 6 0 -5.295199 -1.101237 0.199449 20 6 0 -4.854824 -0.472621 -2.096983 21 6 0 -3.095993 2.667832 1.360314 22 6 0 2.403134 -1.339574 2.362633 23 6 0 -5.719283 -0.887647 -1.100515 24 6 0 3.942755 -0.568976 0.499848 25 6 0 -2.662297 3.750474 -0.374543 26 6 0 5.123752 -0.629184 1.248017 27 6 0 4.000749 -0.101156 -0.816917 28 6 0 6.329865 -0.228396 0.701839 29 6 0 5.202456 0.301274 -1.373865 30 6 0 6.374300 0.240243 -0.615015 31 6 0 7.622240 0.655964 -1.185739 32 1 0 -1.536910 -2.014332 1.022467 33 1 0 -0.359603 1.030092 1.143005 34 1 0 -1.830301 0.414713 1.928986 35 1 0 -0.148695 -2.126451 -1.698740 36 1 0 -1.794595 -2.698535 -1.367315 37 1 0 -0.410371 -3.498510 -0.607844 38 1 0 -1.055009 1.212106 -1.357857 39 1 0 -2.820801 0.053013 -2.534425 40 1 0 -5.976135 -1.427345 0.974987 41 1 0 -5.224454 -0.319207 -3.103424 42 1 0 -3.498483 2.302301 2.294156 43 1 0 3.089281 -1.380416 3.194723 44 1 0 -2.688786 4.508208 -1.144591 45 1 0 5.108300 -0.998727 2.266737 46 1 0 3.087350 -0.056657 -1.396359 47 1 0 7.239457 -0.279414 1.288832 48 1 0 5.237933 0.664122 -2.394572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417504 0.000000 3 F 8.735707 4.677205 0.000000 4 O 4.623911 4.258238 6.295287 0.000000 5 N 5.099328 3.599485 6.180182 2.940300 0.000000 6 N 2.557119 5.302368 8.708731 3.123343 4.794792 7 N 5.968013 4.723353 6.518853 2.786881 1.353436 8 N 7.173881 4.960295 6.370158 4.795894 2.186479 9 N 9.346068 12.807400 15.782518 9.530133 11.046603 10 C 3.869306 2.879880 5.666231 1.408511 2.480369 11 C 2.834293 3.077867 6.358524 2.391915 3.841878 12 C 3.690903 2.944491 6.375039 2.407375 1.452379 13 C 5.021836 2.367145 4.131357 2.419988 2.912264 14 C 3.907868 4.089895 6.386860 2.813941 5.029524 15 C 1.747039 4.122792 7.828882 3.029314 4.309742 16 C 5.222613 1.354674 3.584980 3.732063 3.462104 17 C 6.261443 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228473 9.968430 4.402181 5.653417 19 C 6.520814 2.334647 2.342973 4.864077 4.498855 20 C 7.398288 4.104930 2.352436 4.137920 4.651519 21 C 5.973709 3.806106 6.089236 4.213097 1.340199 22 C 1.716439 5.984323 10.140370 5.146964 5.883000 23 C 7.482407 3.586292 1.341978 4.990851 4.980454 24 C 3.982000 7.607264 11.130012 5.192367 6.598456 25 C 7.103110 5.358705 6.590315 4.030712 2.090724 26 C 4.704289 8.694159 12.429101 6.560138 7.734563 27 C 4.972034 8.028657 11.072756 4.900709 6.654029 28 C 6.077263 9.966081 13.533547 7.478237 8.743855 29 C 6.288565 9.389258 12.294169 6.068289 7.800762 30 C 6.761106 10.281473 13.475463 7.269611 8.776217 31 C 8.190989 11.675580 14.740242 8.497013 10.013248 32 H 2.769560 2.323302 6.055480 3.302972 4.109180 33 H 3.307899 3.873641 7.430313 2.591605 2.073604 34 H 3.421696 2.289599 6.338427 3.353478 2.059811 35 H 4.373710 4.944152 6.947432 2.524716 5.193524 36 H 4.778747 3.913557 5.458856 3.100352 5.179617 37 H 3.806118 4.597456 7.070034 3.842747 5.940841 38 H 5.232142 4.595929 6.388156 0.976243 2.456184 39 H 6.478037 4.487078 4.492565 2.333285 3.859429 40 H 6.916158 2.572587 2.607653 5.834664 5.198116 41 H 8.356039 5.187761 2.591623 4.761094 5.448748 42 H 5.871230 3.439372 6.122842 4.886798 2.129362 43 H 2.452216 6.796243 11.098897 6.191216 6.709803 44 H 8.040920 6.359067 7.080981 4.627117 3.131971 45 H 4.434234 8.668544 12.661865 7.058933 7.991874 46 H 4.900542 7.409724 10.152747 3.966518 5.986753 47 H 6.776526 10.823525 14.525017 8.518330 9.655467 48 H 7.110699 9.865512 12.416045 6.217330 8.093903 6 7 8 9 10 6 N 0.000000 7 N 5.091093 0.000000 8 N 6.943937 2.249249 0.000000 9 N 7.608866 10.667314 12.631089 0.000000 10 C 3.221920 2.980876 4.500696 10.364733 0.000000 11 C 2.492924 4.460389 5.940388 10.043058 1.559592 12 C 3.561013 2.435276 3.608053 10.391175 1.545828 13 C 4.666325 3.413805 4.405500 11.811228 1.534891 14 C 3.026516 5.387673 7.027872 10.099298 2.552696 15 C 1.294373 4.905197 6.494149 8.864566 2.558479 16 C 5.506436 4.292009 4.672013 12.901727 2.568706 17 C 5.500302 3.695738 4.729602 12.215306 2.549987 18 C 1.380366 6.003912 7.746051 6.860264 4.438971 19 C 6.836773 5.210049 5.218850 14.201811 3.858688 20 C 6.832767 4.716176 5.267119 13.571412 3.841395 21 C 6.034415 2.196545 1.321286 12.220478 3.606514 22 C 2.310260 6.499741 7.947687 7.763657 4.817708 23 C 7.384750 5.360213 5.474086 14.481917 4.324253 24 C 2.458788 6.709653 8.583364 5.385936 5.545644 25 C 6.394120 1.319677 1.353617 11.693495 4.130880 26 C 3.742612 7.898497 9.660866 4.826412 6.834237 27 C 2.833886 6.489099 8.544290 4.828019 5.596192 28 C 4.876886 8.748272 10.576687 3.505721 7.929547 29 C 4.217170 7.494978 9.563782 3.506777 6.886705 30 C 5.069898 8.570780 10.535088 2.591270 7.955512 31 C 6.469612 9.701322 11.670316 1.157428 9.276418 32 H 3.324955 4.972411 6.095361 10.932457 2.140340 33 H 2.943004 2.741408 4.157408 9.412138 2.159262 34 H 4.036620 3.306757 3.916436 11.069145 2.190084 35 H 2.797780 5.294357 7.174471 9.316025 2.829230 36 H 4.062768 5.511810 6.988085 11.061837 2.770419 37 H 3.260714 6.392107 7.985257 10.147169 3.500217 38 H 3.783957 1.940630 4.073972 9.691593 1.941837 39 H 5.282361 3.550600 4.970837 11.523335 2.715781 40 H 7.563377 6.043115 5.768024 15.035100 4.718910 41 H 7.580668 5.294290 5.856852 13.992275 4.713363 42 H 6.379749 3.225871 2.149358 12.819361 4.014974 43 H 3.352576 7.361458 8.691631 7.730175 5.837379 44 H 7.104002 2.100444 2.149675 11.862828 4.965931 45 H 4.101927 8.321550 9.928351 5.627722 7.128815 46 H 2.453409 5.730358 7.871935 5.646261 4.809151 47 H 5.841963 9.704126 11.456606 3.487292 8.910264 48 H 4.845876 7.616552 9.747271 3.488951 7.208561 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531710 3.904518 3.077194 0.000000 15 C 1.508080 2.906743 3.876380 2.488181 0.000000 16 C 3.152117 3.094143 1.391767 3.825866 4.481564 17 C 3.570613 3.639055 1.393806 3.635755 4.923976 18 C 3.676831 4.440480 5.910914 4.280964 2.220089 19 C 4.429687 4.394152 2.446938 4.845307 5.816622 20 C 4.740552 4.799803 2.435483 4.689433 6.171571 21 C 4.906251 2.534604 3.628635 6.128200 5.434301 22 C 3.915983 4.587322 6.198003 4.752696 2.437069 23 C 5.062493 5.077512 2.789383 5.183531 6.521021 24 C 4.943356 5.555357 7.045892 5.336035 3.586066 25 C 5.647306 3.482067 4.227176 6.576376 6.158369 26 C 6.168683 6.700511 8.340291 6.599744 4.727589 27 C 5.221020 5.785584 7.051749 5.389585 4.120840 28 C 7.358858 7.821079 9.440780 7.676076 5.973972 29 C 6.581539 7.050277 8.319498 6.659492 5.504701 30 C 7.539536 7.976952 9.435060 7.705171 6.302076 31 C 8.918547 9.301038 10.737488 9.016322 7.717571 32 H 1.092618 2.820455 2.629916 2.150230 2.108304 33 H 2.801475 1.090914 3.464447 4.148507 2.583269 34 H 2.761979 1.088466 2.830899 4.234242 3.117342 35 H 2.165059 4.180550 3.548277 1.089608 2.745075 36 H 2.173335 4.243958 2.709035 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717121 38 H 3.225623 2.420312 2.734869 3.778458 3.760828 39 H 3.764696 3.876369 2.128195 3.649035 4.958603 40 H 5.137196 5.075627 3.422139 5.619737 6.451420 41 H 5.626339 5.709205 3.420811 5.397530 7.033208 42 H 5.096073 2.872843 3.941503 6.406541 5.613174 43 H 4.950038 5.467491 7.200236 5.791710 3.496165 44 H 6.496047 4.465614 5.023395 7.292469 6.999136 45 H 6.352836 6.887187 8.609817 6.897975 4.855222 46 H 4.568584 5.174249 6.202501 4.638933 3.713053 47 H 8.297399 8.728811 10.425968 8.646567 6.869731 48 H 7.043976 7.472120 8.564472 6.993516 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633061 6.826973 0.000000 19 C 1.381734 2.781346 7.990102 0.000000 20 C 2.750477 1.389601 8.157705 2.421299 0.000000 21 C 3.758069 4.310700 6.812304 4.515528 4.990875 22 C 6.652834 7.302867 1.365149 8.000031 8.562578 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907548 7.806800 1.474515 9.258149 9.173343 25 C 4.882513 4.336143 7.258637 5.549841 5.060485 26 C 9.118978 9.163338 2.508882 10.482216 10.525470 27 C 8.100478 7.582954 2.482649 9.404669 8.955318 28 C 10.311684 10.155808 3.777637 11.668605 11.532143 29 C 9.419423 8.749922 3.760812 10.707152 10.112898 30 C 10.450095 9.974528 4.269019 11.774554 11.348905 31 C 11.799220 11.195614 5.702844 13.109795 12.561099 32 H 2.730339 3.847397 4.308751 3.954218 4.807952 33 H 4.129571 4.489627 3.619955 5.458294 5.741314 34 H 2.886436 4.124121 4.769274 4.158716 5.113074 35 H 4.558233 3.852403 4.094876 5.580384 5.004139 36 H 3.371890 3.011338 5.346889 4.154556 3.853844 37 H 4.539826 4.635410 4.297721 5.500925 5.579131 38 H 4.019240 2.902835 4.940675 5.075034 4.221755 39 H 3.346577 1.082517 6.628933 3.863807 2.145902 40 H 2.150235 3.863638 8.634775 1.082349 3.406734 41 H 3.833451 2.163846 8.932691 3.394930 1.083091 42 H 3.696353 4.807703 7.076391 4.381787 5.368609 43 H 7.572342 8.342224 2.208861 8.907812 9.588278 44 H 5.767004 4.884365 7.970782 6.329748 5.514294 45 H 9.243742 9.554890 2.738302 10.607402 10.889568 46 H 7.335653 6.621368 2.669118 8.596795 7.983861 47 H 11.243940 11.186321 4.651800 12.608717 12.560761 48 H 9.755734 8.829132 4.627757 10.990555 10.160930 21 22 23 24 25 21 C 0.000000 22 C 6.877815 0.000000 23 C 5.057545 8.841453 0.000000 24 C 7.794953 2.536577 9.798862 0.000000 25 C 2.090439 7.685005 5.602175 7.940334 0.000000 26 C 8.857038 3.024696 11.097469 1.399334 9.079463 27 C 7.922838 3.767704 9.755922 1.398602 7.708886 28 C 9.882738 4.405925 12.201027 2.419729 9.891864 29 C 9.052104 4.948738 10.989661 2.419707 8.645806 30 C 9.974044 5.208875 12.155764 2.794667 9.697403 31 C 11.198684 6.619078 13.430795 4.228509 10.770595 32 H 4.946468 4.216075 4.823766 5.691126 6.037477 33 H 3.196443 3.838688 6.118601 4.634755 3.873736 34 H 2.646112 4.602993 5.098843 6.028122 4.138329 35 H 6.405430 4.860633 5.737941 4.898927 6.527629 36 H 6.158855 5.777561 4.330552 6.398321 6.582418 37 H 7.007852 4.626073 5.936656 5.362729 7.594298 38 H 3.697730 5.684353 5.121586 5.621473 3.161264 39 H 4.699149 7.294517 3.367809 7.439044 4.285024 40 H 5.021371 8.493845 2.159851 9.967293 6.293851 41 H 5.777344 9.439228 2.140006 9.853105 5.529353 42 H 1.080589 6.935202 5.160573 8.175316 3.149344 43 H 7.616495 1.079278 9.812375 2.940953 8.493901 44 H 3.134861 8.510278 6.188789 8.512304 1.080665 45 H 9.031925 2.728241 11.339633 2.159879 9.482270 46 H 7.297659 4.030391 8.850699 2.142379 6.971140 47 H 10.747693 5.066262 13.191205 3.402144 10.819036 48 H 9.357796 5.889133 11.141955 3.402305 8.718928 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806902 6.140785 8.073321 7.518211 8.387592 33 H 5.729869 4.912604 6.821099 6.148358 7.004280 34 H 7.064863 6.465853 8.276943 7.770546 8.591732 35 H 6.222851 4.700778 7.164993 5.885083 7.023187 36 H 7.680215 6.374584 8.740128 7.612991 8.713967 37 H 6.504134 5.571687 7.605241 6.821215 7.746618 38 H 6.953992 5.251472 7.800881 6.323428 7.529340 39 H 8.825428 7.036131 9.710164 8.110560 9.395162 40 H 11.131895 10.222910 12.367284 11.552754 12.563526 41 H 11.230160 9.506841 12.165137 10.587579 11.875869 42 H 9.166839 8.467222 10.273087 9.652193 10.497009 43 H 2.914290 4.308194 4.247706 5.307127 5.285073 44 H 9.651587 8.130405 10.352815 8.945534 10.031725 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323030 3.266359 0.000000 34 H 9.955413 2.609237 1.777474 0.000000 35 H 8.269972 3.056907 4.252501 4.737691 0.000000 36 H 9.998121 2.499118 4.718429 4.534224 1.773728 37 H 9.061813 2.475841 4.855542 4.874939 1.772307 38 H 8.696756 4.038325 2.602120 3.469906 3.476143 39 H 10.547019 4.309730 4.531630 4.586279 3.548040 40 H 13.925685 4.478116 6.132916 4.635863 6.449545 41 H 13.025591 5.787436 6.596935 6.114251 5.567998 42 H 11.768202 4.909001 3.577182 2.545421 6.839456 43 H 6.624425 5.149970 4.681335 5.387660 5.914985 44 H 11.007213 6.968967 4.770271 5.190431 7.125859 45 H 4.580119 6.836554 5.939431 7.089152 6.680776 46 H 4.595369 5.573777 4.417112 5.955116 3.853241 47 H 2.673005 8.950168 7.712443 9.118779 8.180582 48 H 2.673250 8.046662 6.631801 8.289469 6.106328 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979974 4.813312 0.000000 39 H 3.160105 4.704806 2.417815 0.000000 40 H 4.958586 6.145958 6.051970 4.946065 0.000000 41 H 4.520975 6.285800 4.772442 2.497970 4.292602 42 H 6.427905 7.183833 4.527283 5.369706 4.667894 43 H 6.811893 5.585106 6.679992 8.355054 9.333338 44 H 7.265421 8.341871 3.684970 4.668815 7.108451 45 H 7.984087 6.705808 7.484105 9.328877 11.167678 46 H 5.551014 4.970127 4.332480 6.017763 9.468307 47 H 9.722210 8.513509 8.833332 10.767386 13.269066 48 H 7.862517 7.240389 6.401264 8.083082 11.894683 41 42 43 44 45 41 H 0.000000 42 H 6.243809 0.000000 43 H 10.483846 7.600794 0.000000 44 H 5.794012 4.164927 9.321567 0.000000 45 H 11.664741 9.218147 2.254613 10.136964 0.000000 46 H 8.489352 7.909348 4.778115 7.366487 4.288357 47 H 13.215240 11.089602 4.697722 11.287732 2.452660 48 H 10.532376 10.049515 6.327485 8.897883 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747188 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4854988999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 83. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 83. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000600 -0.000002645 -0.000002017 2 9 0.000000366 -0.000002023 -0.000000382 3 9 -0.000000285 0.000001178 0.000000320 4 8 -0.000000312 0.000001323 0.000000540 5 7 -0.000000032 -0.000000729 0.000002751 6 7 0.000000151 -0.000000238 -0.000001418 7 7 -0.000000250 0.000000124 0.000003612 8 7 -0.000000141 -0.000000735 0.000004845 9 7 -0.000000370 0.000002074 -0.000000552 10 6 -0.000000073 0.000000072 0.000000276 11 6 0.000000105 -0.000000316 -0.000001436 12 6 0.000000053 -0.000000977 0.000001186 13 6 -0.000000161 0.000000354 0.000000114 14 6 -0.000000081 0.000000937 -0.000002480 15 6 0.000000079 -0.000001009 -0.000001328 16 6 0.000000151 -0.000000662 -0.000000171 17 6 -0.000000216 0.000001719 0.000000706 18 6 0.000000250 -0.000001039 -0.000001417 19 6 0.000000174 -0.000000449 0.000000053 20 6 -0.000000425 0.000002023 0.000000531 21 6 0.000000545 -0.000002001 0.000003470 22 6 0.000000535 -0.000002472 -0.000001751 23 6 -0.000000163 0.000000926 0.000000262 24 6 0.000000139 -0.000000388 -0.000001336 25 6 -0.000000206 0.000000370 0.000004465 26 6 0.000000301 -0.000001101 -0.000001572 27 6 -0.000000167 0.000000964 -0.000000821 28 6 0.000000137 -0.000000486 -0.000001355 29 6 -0.000000267 0.000001604 -0.000000631 30 6 -0.000000140 0.000000896 -0.000000928 31 6 -0.000000240 0.000001556 -0.000000735 32 1 0.000000336 -0.000001190 -0.000001776 33 1 0.000000151 -0.000001260 0.000001267 34 1 0.000000423 -0.000002143 0.000000855 35 1 -0.000000258 0.000001782 -0.000002141 36 1 -0.000000140 0.000001364 -0.000002420 37 1 0.000000024 0.000000611 -0.000003555 38 1 -0.000000271 0.000001344 0.000001587 39 1 -0.000000513 0.000002568 0.000000712 40 1 0.000000235 -0.000001310 -0.000000256 41 1 -0.000000622 0.000003084 0.000000773 42 1 0.000000347 -0.000002556 0.000003230 43 1 0.000000685 -0.000003292 -0.000002012 44 1 -0.000000419 0.000001141 0.000005387 45 1 0.000000469 -0.000002178 -0.000001966 46 1 -0.000000272 0.000001542 -0.000000597 47 1 0.000000256 -0.000001043 -0.000001632 48 1 -0.000000489 0.000002687 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005387 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000087 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 63 DE= -1.27D-11 DEPred=-4.91D-11 R= 2.59D-01 Trust test= 2.59D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00079 0.00285 0.00306 0.00363 0.00541 Eigenvalues --- 0.00722 0.01009 0.01309 0.01526 0.01589 Eigenvalues --- 0.01834 0.01849 0.02032 0.02112 0.02122 Eigenvalues --- 0.02173 0.02185 0.02201 0.02215 0.02223 Eigenvalues --- 0.02228 0.02236 0.02241 0.02266 0.02277 Eigenvalues --- 0.02288 0.02308 0.02313 0.02329 0.02505 Eigenvalues --- 0.02533 0.02599 0.02879 0.02963 0.03939 Eigenvalues --- 0.04918 0.04987 0.05436 0.05590 0.05682 Eigenvalues --- 0.05746 0.05860 0.06352 0.06689 0.07340 Eigenvalues --- 0.07577 0.08185 0.08512 0.09367 0.12596 Eigenvalues --- 0.14639 0.15053 0.15346 0.15981 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16013 Eigenvalues --- 0.16039 0.16091 0.16139 0.16720 0.17009 Eigenvalues --- 0.17853 0.19097 0.20497 0.21839 0.22062 Eigenvalues --- 0.22663 0.22884 0.23187 0.23919 0.24065 Eigenvalues --- 0.24146 0.24560 0.24854 0.24893 0.25022 Eigenvalues --- 0.25131 0.25851 0.26168 0.26760 0.27271 Eigenvalues --- 0.27682 0.28620 0.29509 0.30188 0.31464 Eigenvalues --- 0.32199 0.32621 0.33991 0.34570 0.34678 Eigenvalues --- 0.34795 0.34811 0.34940 0.35004 0.35164 Eigenvalues --- 0.35517 0.35537 0.35593 0.35612 0.35638 Eigenvalues --- 0.35703 0.35763 0.35804 0.36002 0.36212 Eigenvalues --- 0.36381 0.40692 0.42208 0.42774 0.42933 Eigenvalues --- 0.43215 0.43293 0.44989 0.45984 0.46374 Eigenvalues --- 0.46826 0.47113 0.47545 0.47971 0.48187 Eigenvalues --- 0.48283 0.49275 0.49962 0.50512 0.52267 Eigenvalues --- 0.53033 0.53391 0.55440 0.56384 0.61606 Eigenvalues --- 0.63520 0.67293 1.29952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.80600146D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32525 0.67475 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 -0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 0.00000 -0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 -0.00000 2.90052 R19 2.89451 0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 -0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 -0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 -0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 -0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 -0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 -0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 0.00000 -0.00000 0.00000 -0.00000 2.04820 R51 2.70957 0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 -0.00000 0.00000 0.00000 1.56096 A2 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 -0.00000 0.00000 0.00000 2.10136 A4 1.90702 0.00000 0.00000 -0.00000 0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 -0.00000 0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 -0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 -0.00000 0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 -0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 -0.00000 0.00000 -0.00000 1.90973 A14 1.92642 0.00000 0.00000 -0.00000 0.00000 1.92642 A15 1.94307 0.00000 0.00000 -0.00000 0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 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1.89018 A36 1.98286 -0.00000 -0.00000 0.00000 -0.00000 1.98286 A37 2.11027 0.00000 0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 -0.00000 -0.00000 0.00000 0.00000 2.18972 A39 2.07788 0.00000 -0.00000 0.00000 -0.00000 2.07788 A40 2.04404 -0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 0.00000 0.00000 -0.00000 0.00000 2.16126 A42 2.13087 0.00000 -0.00000 0.00000 0.00000 2.13087 A43 2.05873 -0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 0.00000 -0.00000 0.00000 -0.00000 1.99996 A46 2.07484 0.00000 -0.00000 0.00000 0.00000 2.07484 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 -0.00000 -0.00000 0.00000 0.00000 2.04485 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 -0.00000 -0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 -0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 -0.00000 0.00000 -0.00000 2.12267 A53 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A54 1.92813 0.00000 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0.00000 0.00000 0.00449 D25 -3.14038 -0.00000 -0.00000 0.00000 0.00000 -3.14038 D26 0.00675 0.00000 0.00000 -0.00000 -0.00000 0.00675 D27 -3.14058 -0.00000 -0.00000 0.00000 0.00000 -3.14058 D28 -0.00711 -0.00000 -0.00000 0.00000 0.00000 -0.00711 D29 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13782 D30 -0.91078 -0.00000 -0.00001 0.00001 0.00001 -0.91078 D31 1.25730 0.00000 -0.00001 0.00001 0.00001 1.25731 D32 -2.97768 -0.00000 -0.00001 0.00001 0.00001 -2.97767 D33 -2.98017 0.00000 -0.00001 0.00001 0.00001 -2.98016 D34 -0.81208 0.00000 -0.00001 0.00001 0.00001 -0.81207 D35 1.23612 -0.00000 -0.00001 0.00001 0.00001 1.23613 D36 1.18263 -0.00000 -0.00001 0.00001 0.00001 1.18263 D37 -2.93247 0.00000 -0.00001 0.00001 0.00001 -2.93246 D38 -0.88427 -0.00000 -0.00001 0.00001 0.00001 -0.88426 D39 1.16944 0.00000 0.00000 -0.00000 0.00000 1.16944 D40 -0.91659 -0.00000 0.00001 -0.00000 0.00000 -0.91659 D41 -3.01852 0.00000 0.00001 -0.00000 0.00000 -3.01852 D42 -3.06351 -0.00000 0.00000 -0.00000 0.00000 -3.06351 D43 1.13364 -0.00000 0.00001 -0.00000 0.00000 1.13364 D44 -0.96829 0.00000 0.00001 -0.00000 0.00000 -0.96829 D45 -0.95309 0.00000 0.00000 -0.00000 0.00000 -0.95309 D46 -3.03912 0.00000 0.00001 -0.00000 0.00000 -3.03912 D47 1.14213 0.00000 0.00001 -0.00000 0.00000 1.14213 D48 -3.09324 -0.00000 0.00000 -0.00000 0.00000 -3.09324 D49 0.05333 -0.00000 0.00000 -0.00000 0.00000 0.05334 D50 1.13171 -0.00000 0.00000 -0.00000 0.00000 1.13171 D51 -2.00490 -0.00000 0.00000 -0.00000 0.00000 -2.00490 D52 -0.98601 0.00000 0.00000 -0.00000 0.00000 -0.98601 D53 2.16056 0.00000 0.00000 -0.00000 0.00000 2.16056 D54 1.12514 -0.00000 -0.00000 0.00000 0.00000 1.12514 D55 -0.97777 -0.00000 -0.00000 0.00000 0.00000 -0.97777 D56 -3.06705 -0.00000 -0.00000 0.00000 0.00000 -3.06705 D57 -1.07359 0.00000 -0.00000 0.00000 0.00000 -1.07359 D58 3.10668 0.00000 -0.00000 0.00000 -0.00000 3.10668 D59 1.01740 0.00000 -0.00000 0.00000 0.00000 1.01740 D60 -3.11879 -0.00000 -0.00000 0.00000 0.00000 -3.11879 D61 1.06149 -0.00000 -0.00000 0.00000 0.00000 1.06149 D62 -1.02779 -0.00000 -0.00001 0.00001 0.00000 -1.02779 D63 1.94485 -0.00000 -0.00000 -0.00001 -0.00001 1.94484 D64 -1.22664 -0.00000 -0.00001 0.00000 -0.00000 -1.22664 D65 -2.15643 -0.00000 -0.00000 -0.00000 -0.00001 -2.15643 D66 0.95528 -0.00000 -0.00001 0.00000 -0.00000 0.95527 D67 -0.09338 -0.00000 -0.00000 -0.00001 -0.00001 -0.09338 D68 3.01833 -0.00000 -0.00001 0.00000 -0.00000 3.01832 D69 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D70 -3.14089 -0.00000 0.00000 -0.00000 0.00000 -3.14089 D71 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D72 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D73 3.14037 0.00000 -0.00000 0.00000 -0.00000 3.14037 D74 0.00708 0.00000 -0.00000 0.00000 -0.00000 0.00708 D75 0.00346 0.00000 -0.00000 0.00000 0.00000 0.00346 D76 -3.12984 -0.00000 -0.00000 0.00000 0.00000 -3.12983 D77 -3.13914 -0.00000 0.00000 0.00000 0.00000 -3.13914 D78 0.00262 -0.00000 0.00000 0.00000 0.00000 0.00262 D79 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13980 -0.00000 0.00000 -0.00000 0.00000 -3.13980 D81 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D83 3.13258 0.00000 0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 0.00000 0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D86 -3.13368 0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D87 3.13832 0.00000 0.00000 -0.00000 0.00000 3.13832 D88 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D89 -3.03092 -0.00000 -0.00001 -0.00003 -0.00004 -3.03095 D90 0.11139 -0.00000 -0.00001 -0.00003 -0.00004 0.11135 D91 0.11603 -0.00000 -0.00001 -0.00003 -0.00004 0.11599 D92 -3.02485 -0.00000 -0.00001 -0.00003 -0.00004 -3.02489 D93 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D94 0.00160 0.00000 -0.00000 0.00000 0.00000 0.00160 D95 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00007 D96 -3.14016 0.00000 -0.00000 0.00000 0.00000 -3.14016 D97 3.14100 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D98 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D100 3.13832 0.00000 0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 -0.00000 0.00000 -0.00000 -3.13575 D102 0.01327 -0.00000 -0.00000 -0.00000 -0.00000 0.01326 D103 0.00514 0.00000 -0.00000 -0.00000 -0.00000 0.00513 D104 -3.12903 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D105 3.13683 0.00000 0.00000 -0.00000 0.00000 3.13683 D106 -0.00300 -0.00000 0.00000 -0.00000 0.00000 -0.00300 D107 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D108 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D109 -0.00278 -0.00000 0.00000 0.00000 0.00000 -0.00278 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D112 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00646 D113 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 -0.00000 -0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.950110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747301 -1.743837 2.565063 2 9 0 -3.543913 -1.092375 1.743313 3 9 0 -7.012265 -1.094048 -1.394645 4 8 0 -0.864936 0.257824 -1.278711 5 7 0 -2.114334 2.041052 0.697263 6 7 0 1.541053 -1.028291 0.241960 7 7 0 -1.823946 2.732772 -0.429230 8 7 0 -3.466208 3.759432 0.714476 9 7 0 8.629806 0.991808 -1.645799 10 6 0 -1.554004 -0.222506 -0.148059 11 6 0 -0.891256 -1.574430 0.258627 12 6 0 -1.417100 0.803482 1.000066 13 6 0 -3.033842 -0.459027 -0.479764 14 6 0 -0.807068 -2.534098 -0.932206 15 6 0 0.474436 -1.400003 0.874068 16 6 0 -3.958613 -0.880200 0.471249 17 6 0 -3.520152 -0.263902 -1.771322 18 6 0 2.646798 -0.984817 1.067096 19 6 0 -5.295199 -1.101236 0.199455 20 6 0 -4.854834 -0.472614 -2.096978 21 6 0 -3.095968 2.667837 1.360339 22 6 0 2.403126 -1.339576 2.362628 23 6 0 -5.719289 -0.887642 -1.100507 24 6 0 3.942753 -0.568976 0.499848 25 6 0 -2.662301 3.750473 -0.374529 26 6 0 5.123740 -0.629139 1.248037 27 6 0 4.000759 -0.101201 -0.816932 28 6 0 6.329855 -0.228351 0.701862 29 6 0 5.202468 0.301228 -1.373877 30 6 0 6.374302 0.240242 -0.615008 31 6 0 7.622244 0.655963 -1.185728 32 1 0 -1.536911 -2.014341 1.022447 33 1 0 -0.359596 1.030085 1.142993 34 1 0 -1.830290 0.414704 1.928982 35 1 0 -0.148692 -2.126443 -1.698759 36 1 0 -1.794593 -2.698530 -1.367339 37 1 0 -0.410369 -3.498508 -0.607871 38 1 0 -1.055020 1.212106 -1.357866 39 1 0 -2.820813 0.053018 -2.534428 40 1 0 -5.976132 -1.427346 0.974995 41 1 0 -5.224468 -0.319197 -3.103417 42 1 0 -3.498440 2.302310 2.294190 43 1 0 3.089270 -1.380418 3.194721 44 1 0 -2.688802 4.508206 -1.144578 45 1 0 5.108280 -0.998643 2.266770 46 1 0 3.087368 -0.056736 -1.396389 47 1 0 7.239439 -0.279333 1.288870 48 1 0 5.237954 0.664042 -2.394596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417488 0.000000 3 F 8.735696 4.677205 0.000000 4 O 4.623911 4.258238 6.295288 0.000000 5 N 5.099315 3.599483 6.180182 2.940301 0.000000 6 N 2.557119 5.302363 8.708734 3.123350 4.794791 7 N 5.968009 4.723344 6.518836 2.786877 1.353436 8 N 7.173863 4.960300 6.370178 4.795901 2.186479 9 N 9.346069 12.807394 15.782530 9.530142 11.046601 10 C 3.869301 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077866 6.358524 2.391915 3.841878 12 C 3.690892 2.944490 6.375039 2.407375 1.452379 13 C 5.021828 2.367145 4.131357 2.419989 2.912264 14 C 3.907872 4.089901 6.386867 2.813938 5.029524 15 C 1.747039 4.122785 7.828880 3.029317 4.309739 16 C 5.222601 1.354674 3.584979 3.732063 3.462104 17 C 6.261437 3.611038 3.609139 2.750461 3.658285 18 C 2.535371 6.228462 9.968430 4.402186 5.653409 19 C 6.520801 2.334647 2.342973 4.864077 4.498854 20 C 7.398281 4.104930 2.352436 4.137921 4.651520 21 C 5.973688 3.806116 6.089260 4.213104 1.340199 22 C 1.716439 5.984307 10.140363 5.146966 5.882986 23 C 7.482397 3.586292 1.341978 4.990851 4.980454 24 C 3.982000 7.607255 11.130015 5.192374 6.598449 25 C 7.103100 5.358700 6.590311 4.030715 2.090724 26 C 4.704288 8.694142 12.429100 6.560137 7.734532 27 C 4.972035 8.028658 11.072768 4.900727 6.654051 28 C 6.077263 9.966065 13.533548 7.478238 8.743828 29 C 6.288566 9.389259 12.294183 6.068306 7.800782 30 C 6.761107 10.281466 13.475472 7.269620 8.776213 31 C 8.190990 11.675574 14.740252 8.497022 10.013245 32 H 2.769560 2.323301 6.055474 3.302971 4.109182 33 H 3.307892 3.873642 7.430313 2.591603 2.073604 34 H 3.421677 2.289600 6.338430 3.353478 2.059810 35 H 4.373714 4.944157 6.947443 2.524713 5.193523 36 H 4.778750 3.913568 5.458865 3.100346 5.179619 37 H 3.806125 4.597461 7.070040 3.842745 5.940841 38 H 5.232144 4.595926 6.388150 0.976243 2.456187 39 H 6.478035 4.487078 4.492564 2.333286 3.859432 40 H 6.916143 2.572588 2.607652 5.834665 5.198115 41 H 8.356033 5.187761 2.591623 4.761095 5.448750 42 H 5.871200 3.439392 6.122884 4.886807 2.129361 43 H 2.452215 6.796225 11.098887 6.191217 6.709787 44 H 8.040913 6.359060 7.080969 4.627119 3.131971 45 H 4.434233 8.668520 12.661858 7.058927 7.991824 46 H 4.900543 7.409735 10.152763 3.966548 5.986802 47 H 6.776526 10.823504 14.525016 8.518328 9.655427 48 H 7.110700 9.865520 12.416064 6.217353 8.093941 6 7 8 9 10 6 N 0.000000 7 N 5.091101 0.000000 8 N 6.943935 2.249249 0.000000 9 N 7.608867 10.667330 12.631081 0.000000 10 C 3.221922 2.980871 4.500703 10.364737 0.000000 11 C 2.492925 4.460386 5.940392 10.043059 1.559592 12 C 3.561009 2.435276 3.608054 10.391169 1.545828 13 C 4.666327 3.413793 4.405513 11.811234 1.534891 14 C 3.026515 5.387666 7.027881 10.099298 2.552696 15 C 1.294373 4.905199 6.494145 8.864567 2.558479 16 C 5.506436 4.291996 4.672024 12.901729 2.568706 17 C 5.500308 3.695724 4.729621 12.215320 2.549987 18 C 1.380366 6.003916 7.746037 6.860265 4.438970 19 C 6.836773 5.210034 5.218865 14.201815 3.858688 20 C 6.832773 4.716160 5.267141 13.571427 3.841395 21 C 6.034409 2.196545 1.321286 12.220463 3.606521 22 C 2.310260 6.499740 7.947665 7.763658 4.817704 23 C 7.384753 5.360197 5.474106 14.481927 4.324253 24 C 2.458788 6.709661 8.583350 5.385937 5.545644 25 C 6.394124 1.319677 1.353617 11.693504 4.130880 26 C 3.742614 7.898482 9.660821 4.826412 6.834230 27 C 2.833884 6.489137 8.544314 4.828019 5.596204 28 C 4.876888 8.748262 10.576646 3.505720 7.929542 29 C 4.217169 7.495016 9.563804 3.506777 6.886715 30 C 5.069898 8.570793 10.535078 2.591270 7.955515 31 C 6.469612 9.701336 11.670307 1.157428 9.276421 32 H 3.324954 4.972408 6.095367 10.932457 2.140339 33 H 2.942998 2.741414 4.157404 9.412129 2.159262 34 H 4.036611 3.306757 3.916435 11.069133 2.190085 35 H 2.797779 5.294351 7.174479 9.316025 2.829231 36 H 4.062767 5.511801 6.988099 11.061837 2.770419 37 H 3.260711 6.392101 7.985265 10.147167 3.500217 38 H 3.783968 1.940628 4.073979 9.691609 1.941836 39 H 5.282370 3.550589 4.970856 11.523353 2.715782 40 H 7.563376 6.043101 5.768037 15.035102 4.718909 41 H 7.580675 5.294275 5.856876 13.992294 4.713363 42 H 6.379736 3.225871 2.149358 12.819332 4.014985 43 H 3.352576 7.361456 8.691603 7.730176 5.837374 44 H 7.104010 2.100444 2.149676 11.862848 4.965929 45 H 4.101931 8.321516 9.928280 5.627721 7.128802 46 H 2.453405 5.730424 7.871992 5.646261 4.809172 47 H 5.841966 9.704102 11.456546 3.487292 8.910255 48 H 4.845874 7.616609 9.747318 3.488952 7.208577 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531709 3.904517 3.077198 0.000000 15 C 1.508080 2.906739 3.876379 2.488181 0.000000 16 C 3.152117 3.094143 1.391766 3.825872 4.481560 17 C 3.570612 3.639056 1.393805 3.635757 4.923976 18 C 3.676832 4.440470 5.910913 4.280966 2.220089 19 C 4.429687 4.394152 2.446938 4.845314 5.816618 20 C 4.740551 4.799804 2.435483 4.689437 6.171571 21 C 4.906256 2.534603 3.628652 6.128209 5.434295 22 C 3.915983 4.587308 6.197998 4.752700 2.437069 23 C 5.062492 5.077513 2.789384 5.183538 6.521019 24 C 4.943356 5.555348 7.045893 5.336036 3.586066 25 C 5.647307 3.482068 4.227174 6.576376 6.158370 26 C 6.168686 6.700484 8.340287 6.599758 4.727591 27 C 5.221019 5.785597 7.051761 5.389571 4.120839 28 C 7.358861 7.821056 9.440777 7.676087 5.973973 29 C 6.581538 7.050287 8.319509 6.659480 5.504701 30 C 7.539536 7.976945 9.435064 7.705171 6.302077 31 C 8.918548 9.301032 10.737493 9.016322 7.717572 32 H 1.092618 2.820458 2.629913 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148504 2.583265 34 H 2.761978 1.088466 2.830901 4.234243 3.117334 35 H 2.165059 4.180547 3.548283 1.089608 2.745075 36 H 2.173335 4.243960 2.709041 1.091597 3.443627 37 H 2.164289 4.701711 4.017146 1.092084 2.717121 38 H 3.225624 2.420314 2.734865 3.778454 3.760835 39 H 3.764695 3.876371 2.128195 3.649035 4.958606 40 H 5.137195 5.075627 3.422139 5.619745 6.451415 41 H 5.626338 5.709206 3.420811 5.397534 7.033209 42 H 5.096080 2.872841 3.941529 6.406556 5.613164 43 H 4.950038 5.467476 7.200229 5.791714 3.496165 44 H 6.496046 4.465614 5.023389 7.292467 6.999139 45 H 6.352842 6.887146 8.609807 6.898000 4.855226 46 H 4.568580 5.174283 6.202520 4.638903 3.713052 47 H 8.297402 8.728779 10.425961 8.646584 6.869733 48 H 7.043974 7.472143 8.564489 6.993495 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633056 6.826976 0.000000 19 C 1.381734 2.781346 7.990098 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758085 4.310722 6.812285 4.515548 4.990900 22 C 6.652824 7.302864 1.365149 8.000020 8.562575 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907545 7.806807 1.474515 9.258148 9.173350 25 C 4.882509 4.336144 7.258635 5.549837 5.060484 26 C 9.118968 9.163339 2.508882 10.482208 10.525473 27 C 8.100485 7.582969 2.482649 9.404676 8.955333 28 C 10.311676 10.155813 3.777638 11.668599 11.532148 29 C 9.419431 8.749939 3.760813 10.707161 10.112915 30 C 10.450095 9.974539 4.269020 11.774556 11.348916 31 C 11.799221 11.195626 5.702845 13.109798 12.561112 32 H 2.730336 3.847392 4.308751 3.954213 4.807946 33 H 4.129571 4.489627 3.619943 5.458294 5.741314 34 H 2.886438 4.124123 4.769258 4.158718 5.113077 35 H 4.558240 3.852410 4.094878 5.580394 5.004149 36 H 3.371900 3.011340 5.346891 4.154567 3.853849 37 H 4.539831 4.635411 4.297724 5.500931 5.579134 38 H 4.019236 2.902829 4.940685 5.075029 4.221748 39 H 3.346577 1.082517 6.628940 3.863807 2.145902 40 H 2.150235 3.863638 8.634769 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696383 4.807734 7.076363 4.381824 5.368646 43 H 7.572330 8.342220 2.208861 8.907799 9.588273 44 H 5.766996 4.884359 7.970786 6.329737 5.514285 45 H 9.243726 9.554887 2.738303 10.607388 10.889566 46 H 7.335667 6.621390 2.669118 8.596809 7.983881 47 H 11.243929 11.186323 4.651800 12.608707 12.560764 48 H 9.755747 8.829154 4.627757 10.990569 10.160952 21 22 23 24 25 21 C 0.000000 22 C 6.877788 0.000000 23 C 5.057569 8.841446 0.000000 24 C 7.794934 2.536577 9.798865 0.000000 25 C 2.090439 7.684997 5.602172 7.940335 0.000000 26 C 8.856990 3.024695 11.097467 1.399334 9.079436 27 C 7.922854 3.767705 9.755934 1.398602 7.708922 28 C 9.882694 4.405924 12.201028 2.419729 9.891842 29 C 9.052117 4.948740 10.989674 2.419707 8.645842 30 C 9.974027 5.208875 12.155772 2.794668 9.697409 31 C 11.198668 6.619078 13.430804 4.228510 10.770604 32 H 4.946475 4.216075 4.823761 5.691126 6.037477 33 H 3.196436 3.838676 6.118602 4.634743 3.873737 34 H 2.646111 4.602972 5.098846 6.028107 4.138328 35 H 6.405438 4.860637 5.737952 4.898929 6.527630 36 H 6.158871 5.777564 4.330561 6.398323 6.582418 37 H 7.007860 4.626079 5.936661 5.362730 7.594298 38 H 3.697737 5.684358 5.121580 5.621485 3.161267 39 H 4.699169 7.294519 3.367809 7.439055 4.285027 40 H 5.021390 8.493832 2.159850 9.967289 6.293846 41 H 5.777369 9.439227 2.140006 9.853114 5.529353 42 H 1.080589 6.935164 5.160613 8.175286 3.149343 43 H 7.616462 1.079278 9.812366 2.940954 8.493889 44 H 3.134861 8.510274 6.188778 8.512311 1.080665 45 H 9.031853 2.728238 11.339626 2.159879 9.482220 46 H 7.297704 4.030393 8.850716 2.142379 6.971207 47 H 10.747631 5.066261 13.191202 3.402144 10.818997 48 H 9.357830 5.889135 11.141974 3.402306 8.718988 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140783 8.073323 7.518209 8.387592 33 H 5.729837 4.912617 6.821071 6.148368 7.004270 34 H 7.064830 6.465859 8.276914 7.770549 8.591720 35 H 6.222866 4.700762 7.165006 5.885070 7.023188 36 H 7.680228 6.374572 8.740139 7.612979 8.713968 37 H 6.504156 5.571665 7.605258 6.821195 7.746617 38 H 6.953991 5.251503 7.800883 6.323458 7.529355 39 H 8.825435 7.036151 9.710173 8.110581 9.395178 40 H 11.131884 10.222916 12.367275 11.552760 12.563526 41 H 11.230166 9.506858 12.165146 10.587598 11.875884 42 H 9.166778 8.467227 10.273030 9.652194 10.496980 43 H 2.914287 4.308197 4.247704 5.307130 5.285074 44 H 9.651566 8.130449 10.352801 8.945579 10.031740 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323021 3.266364 0.000000 34 H 9.955401 2.609241 1.777474 0.000000 35 H 8.269972 3.056907 4.252494 4.737690 0.000000 36 H 9.998121 2.499118 4.718427 4.534229 1.773728 37 H 9.061811 2.475841 4.855539 4.874939 1.772307 38 H 8.696772 4.038325 2.602123 3.469908 3.476140 39 H 10.547036 4.309726 4.531630 4.586282 3.548045 40 H 13.925686 4.478113 6.132917 4.635866 6.449554 41 H 13.025609 5.787430 6.596935 6.114254 5.568007 42 H 11.768173 4.909012 3.577171 2.545419 6.839467 43 H 6.624427 5.149970 4.681323 5.387636 5.914989 44 H 11.007231 6.968965 4.770274 5.190431 7.125858 45 H 4.580118 6.836560 5.939383 7.089104 6.680801 46 H 4.595369 5.573773 4.417148 5.955141 3.853207 47 H 2.673005 8.950171 7.712405 9.118740 8.180601 48 H 2.673250 8.046659 6.631824 8.289485 6.106304 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979966 4.813310 0.000000 39 H 3.160101 4.704806 2.417810 0.000000 40 H 4.958599 6.145965 6.051965 4.946065 0.000000 41 H 4.520977 6.285802 4.772435 2.497970 4.292602 42 H 6.427930 7.183845 4.527290 5.369733 4.667929 43 H 6.811896 5.585113 6.679997 8.355056 9.333322 44 H 7.265416 8.341869 3.684971 4.668812 7.108439 45 H 7.984110 6.705846 7.484094 9.328880 11.167661 46 H 5.550988 4.970083 4.332531 6.017789 9.468319 47 H 9.722227 8.513536 8.833327 10.767392 13.269053 48 H 7.862497 7.240356 6.401305 8.083108 11.894695 41 42 43 44 45 41 H 0.000000 42 H 6.243847 0.000000 43 H 10.483843 7.600748 0.000000 44 H 5.794004 4.164927 9.321562 0.000000 45 H 11.664743 9.218062 2.254605 10.136921 0.000000 46 H 8.489373 7.909383 4.778119 7.366562 4.288357 47 H 13.215248 11.089527 4.697719 11.287700 2.452660 48 H 10.532401 10.049538 6.327489 8.897955 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747190 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4855751192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1928. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000472 -0.000002725 -0.000001866 2 9 0.000000355 -0.000002038 -0.000000276 3 9 -0.000000225 0.000001189 0.000000318 4 8 -0.000000300 0.000001161 0.000000427 5 7 0.000000048 -0.000001139 0.000003092 6 7 0.000000122 -0.000000155 -0.000001166 7 7 -0.000000031 0.000000809 0.000003119 8 7 0.000000275 -0.000001249 0.000004503 9 7 -0.000000357 0.000002068 -0.000000620 10 6 0.000000144 0.000000137 0.000000205 11 6 0.000000214 -0.000000487 -0.000001381 12 6 0.000000269 -0.000001226 0.000001118 13 6 0.000000005 0.000000369 0.000000131 14 6 -0.000000091 0.000000943 -0.000002486 15 6 0.000000359 -0.000000838 -0.000001520 16 6 0.000000005 -0.000000709 0.000000071 17 6 -0.000000478 0.000001756 0.000000297 18 6 0.000000096 -0.000001112 -0.000001651 19 6 -0.000000038 -0.000000438 -0.000000138 20 6 -0.000000459 0.000001979 0.000000613 21 6 -0.000000196 -0.000001297 0.000003504 22 6 0.000000573 -0.000002424 -0.000001785 23 6 -0.000000043 0.000000933 0.000000327 24 6 0.000000138 -0.000000396 -0.000001280 25 6 -0.000000481 0.000000455 0.000004803 26 6 0.000000373 -0.000001160 -0.000001656 27 6 -0.000000171 0.000001099 -0.000000848 28 6 0.000000096 -0.000000550 -0.000001579 29 6 -0.000000160 0.000001701 -0.000000436 30 6 -0.000000040 0.000000911 -0.000000999 31 6 -0.000000480 0.000001511 -0.000000532 32 1 0.000000326 -0.000001215 -0.000001708 33 1 0.000000245 -0.000001248 0.000001271 34 1 0.000000314 -0.000002157 0.000000920 35 1 -0.000000264 0.000001792 -0.000002126 36 1 -0.000000190 0.000001374 -0.000002440 37 1 0.000000002 0.000000605 -0.000003549 38 1 -0.000000310 0.000001420 0.000001677 39 1 -0.000000438 0.000002586 0.000000738 40 1 0.000000286 -0.000001299 -0.000000231 41 1 -0.000000593 0.000003072 0.000000808 42 1 0.000000339 -0.000002646 0.000003257 43 1 0.000000718 -0.000003325 -0.000001994 44 1 -0.000000372 0.000001046 0.000005470 45 1 0.000000496 -0.000002345 -0.000001971 46 1 -0.000000289 0.000001651 -0.000000556 47 1 0.000000266 -0.000001190 -0.000001654 48 1 -0.000000532 0.000002805 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005470 RMS 0.000001488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000515 RMS 0.000000138 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 64 DE= -1.36D-12 DEPred=-4.95D-11 R= 2.76D-02 Trust test= 2.76D-02 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00109 0.00243 0.00319 0.00474 0.00546 Eigenvalues --- 0.00701 0.01022 0.01265 0.01528 0.01591 Eigenvalues --- 0.01798 0.01836 0.02029 0.02109 0.02121 Eigenvalues --- 0.02173 0.02185 0.02195 0.02212 0.02222 Eigenvalues --- 0.02227 0.02235 0.02241 0.02264 0.02274 Eigenvalues --- 0.02288 0.02304 0.02313 0.02329 0.02510 Eigenvalues --- 0.02532 0.02657 0.02871 0.02953 0.03929 Eigenvalues --- 0.04918 0.05004 0.05399 0.05578 0.05666 Eigenvalues --- 0.05706 0.05910 0.06342 0.06676 0.07322 Eigenvalues --- 0.07545 0.08144 0.08511 0.09365 0.12534 Eigenvalues --- 0.14386 0.14915 0.15390 0.15977 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16015 Eigenvalues --- 0.16040 0.16080 0.16137 0.16736 0.16984 Eigenvalues --- 0.17717 0.19343 0.20960 0.21845 0.22050 Eigenvalues --- 0.22649 0.22912 0.23029 0.23740 0.23990 Eigenvalues --- 0.24132 0.24554 0.24837 0.24903 0.25016 Eigenvalues --- 0.25158 0.25826 0.26167 0.26786 0.27249 Eigenvalues --- 0.27510 0.28637 0.29501 0.30123 0.31312 Eigenvalues --- 0.32160 0.32623 0.33756 0.34564 0.34599 Eigenvalues --- 0.34703 0.34803 0.34878 0.34989 0.35174 Eigenvalues --- 0.35512 0.35536 0.35555 0.35599 0.35629 Eigenvalues --- 0.35693 0.35743 0.35806 0.35986 0.36208 Eigenvalues --- 0.36304 0.40499 0.42210 0.42773 0.42844 Eigenvalues --- 0.43243 0.43323 0.44715 0.45939 0.46299 Eigenvalues --- 0.46774 0.47102 0.47505 0.47923 0.48119 Eigenvalues --- 0.48384 0.49327 0.49695 0.50463 0.52373 Eigenvalues --- 0.52974 0.53421 0.55204 0.56369 0.61391 Eigenvalues --- 0.63352 0.66888 1.29642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-4.03551944D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39037 0.60963 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R15 2.18722 0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 0.00000 2.89451 R20 2.84986 0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 -0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 0.00000 -0.00000 0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 -0.00000 0.00000 2.03954 R40 2.64436 0.00000 -0.00000 0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 0.00000 0.00000 -0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 -0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 0.00000 -0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 -0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 0.00000 1.87239 A10 1.90344 0.00000 0.00000 -0.00000 0.00000 1.90344 A11 1.92916 0.00000 -0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 -0.00000 -0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 -0.00000 -0.00000 0.00000 -0.00000 1.91768 A19 1.90045 0.00000 -0.00000 0.00000 -0.00000 1.90045 A20 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 -0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94247 -0.00000 -0.00000 0.00000 -0.00000 1.94246 A26 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 0.00000 -0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 -0.00000 -0.00000 0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89635 0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 0.00000 -0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.495895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747309 -1.743821 2.565076 2 9 0 -3.543923 -1.092377 1.743312 3 9 0 -7.012254 -1.094056 -1.394670 4 8 0 -0.864930 0.257833 -1.278695 5 7 0 -2.114346 2.041056 0.697271 6 7 0 1.541056 -1.028283 0.241968 7 7 0 -1.823937 2.732787 -0.429210 8 7 0 -3.466246 3.759417 0.714457 9 7 0 8.629808 0.991785 -1.645824 10 6 0 -1.554003 -0.222499 -0.148047 11 6 0 -0.891253 -1.574421 0.258643 12 6 0 -1.417111 0.803488 1.000079 13 6 0 -3.033838 -0.459025 -0.479762 14 6 0 -0.807066 -2.534094 -0.932187 15 6 0 0.474440 -1.399991 0.874080 16 6 0 -3.958615 -0.880202 0.471244 17 6 0 -3.520140 -0.263899 -1.771323 18 6 0 2.646803 -0.984810 1.067100 19 6 0 -5.295198 -1.101242 0.199441 20 6 0 -4.854820 -0.472615 -2.096987 21 6 0 -3.096009 2.667822 1.360323 22 6 0 2.403135 -1.339566 2.362633 23 6 0 -5.719281 -0.887647 -1.100523 24 6 0 3.942758 -0.568976 0.499846 25 6 0 -2.662309 3.750476 -0.374526 26 6 0 5.123751 -0.629159 1.248024 27 6 0 4.000757 -0.101187 -0.816930 28 6 0 6.329865 -0.228377 0.701843 29 6 0 5.202466 0.301237 -1.373880 30 6 0 6.374305 0.240231 -0.615021 31 6 0 7.622246 0.655946 -1.185747 32 1 0 -1.536907 -2.014332 1.022465 33 1 0 -0.359608 1.030095 1.143014 34 1 0 -1.830305 0.414709 1.928992 35 1 0 -0.148693 -2.126439 -1.698744 36 1 0 -1.794592 -2.698529 -1.367318 37 1 0 -0.410364 -3.498501 -0.607852 38 1 0 -1.055010 1.212116 -1.357846 39 1 0 -2.820797 0.053026 -2.534423 40 1 0 -5.976135 -1.427355 0.974976 41 1 0 -5.224448 -0.319197 -3.103429 42 1 0 -3.498502 2.302284 2.294161 43 1 0 3.089282 -1.380407 3.194724 44 1 0 -2.688798 4.508214 -1.144570 45 1 0 5.108295 -0.998677 2.266753 46 1 0 3.087362 -0.056707 -1.396378 47 1 0 7.239454 -0.279375 1.288843 48 1 0 5.237947 0.664062 -2.394595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417505 0.000000 3 F 8.735708 4.677205 0.000000 4 O 4.623906 4.258238 6.295287 0.000000 5 N 5.099320 3.599485 6.180181 2.940300 0.000000 6 N 2.557119 5.302372 8.708732 3.123344 4.794800 7 N 5.968004 4.723354 6.518854 2.786883 1.353436 8 N 7.173874 4.960290 6.370147 4.795892 2.186479 9 N 9.346069 12.807408 15.782518 9.530137 11.046625 10 C 3.869302 2.879880 5.666231 1.408511 2.480369 11 C 2.834293 3.077867 6.358525 2.391915 3.841878 12 C 3.690896 2.944492 6.375039 2.407375 1.452379 13 C 5.021834 2.367145 4.131357 2.419988 2.912263 14 C 3.907872 4.089894 6.386858 2.813942 5.029524 15 C 1.747039 4.122794 7.828882 3.029312 4.309743 16 C 5.222613 1.354675 3.584979 3.732063 3.462104 17 C 6.261441 3.611038 3.609139 2.750459 3.658282 18 C 2.535371 6.228477 9.968431 4.402180 5.653423 19 C 6.520815 2.334647 2.342973 4.864077 4.498854 20 C 7.398287 4.104930 2.352436 4.137920 4.651518 21 C 5.973702 3.806101 6.089227 4.213095 1.340199 22 C 1.716439 5.984326 10.140372 5.146960 5.882998 23 C 7.482408 3.586292 1.341978 4.990850 4.980453 24 C 3.982000 7.607270 11.130013 5.192368 6.598467 25 C 7.103101 5.358703 6.590311 4.030712 2.090724 26 C 4.704289 8.694162 12.429101 6.560134 7.734561 27 C 4.972035 8.028667 11.072758 4.900718 6.654059 28 C 6.077263 9.966085 13.533547 7.478235 8.743858 29 C 6.288565 9.389269 12.294171 6.068298 7.800794 30 C 6.761107 10.281480 13.475464 7.269615 8.776234 31 C 8.190990 11.675589 14.740242 8.497017 10.013268 32 H 2.769561 2.323303 6.055483 3.302972 4.109179 33 H 3.307890 3.873643 7.430313 2.591604 2.073604 34 H 3.421689 2.289601 6.338430 3.353478 2.059810 35 H 4.373714 4.944150 6.947426 2.524716 5.193524 36 H 4.778750 3.913554 5.458853 3.100355 5.179617 37 H 3.806124 4.597456 7.070035 3.842748 5.940841 38 H 5.232135 4.595929 6.388156 0.976243 2.456185 39 H 6.478034 4.487078 4.492565 2.333284 3.859428 40 H 6.916160 2.572587 2.607653 5.834664 5.198115 41 H 8.356039 5.187761 2.591623 4.761094 5.448747 42 H 5.871224 3.439363 6.122830 4.886796 2.129362 43 H 2.452216 6.796247 11.098899 6.191211 6.709801 44 H 8.040911 6.359066 7.080978 4.627118 3.131971 45 H 4.434234 8.668544 12.661864 7.058926 7.991858 46 H 4.900543 7.409738 10.152750 3.966535 5.986798 47 H 6.776526 10.823527 14.525016 8.518326 9.655461 48 H 7.110700 9.865525 12.416047 6.217344 8.093946 6 7 8 9 10 6 N 0.000000 7 N 5.091100 0.000000 8 N 6.943946 2.249249 0.000000 9 N 7.608866 10.667334 12.631121 0.000000 10 C 3.221923 2.980878 4.500693 10.364740 0.000000 11 C 2.492924 4.460390 5.940386 10.043058 1.559592 12 C 3.561020 2.435276 3.608053 10.391190 1.545828 13 C 4.666327 3.413807 4.405494 11.811232 1.534891 14 C 3.026513 5.387675 7.027869 10.099291 2.552696 15 C 1.294373 4.905197 6.494149 8.864566 2.558478 16 C 5.506439 4.292011 4.672006 12.901732 2.568706 17 C 5.500302 3.695740 4.729595 12.215307 2.549987 18 C 1.380366 6.003915 7.746058 6.860264 4.438972 19 C 6.836775 5.210051 5.218841 14.201815 3.858688 20 C 6.832767 4.716178 5.267110 13.571411 3.841395 21 C 6.034424 2.196545 1.321286 12.220507 3.606511 22 C 2.310259 6.499737 7.947688 7.763658 4.817706 23 C 7.384751 5.360214 5.474076 14.481918 4.324253 24 C 2.458788 6.709662 8.583379 5.385936 5.545647 25 C 6.394127 1.319677 1.353617 11.693522 4.130879 26 C 3.742613 7.898491 9.660866 4.826412 6.834236 27 C 2.833885 6.489129 8.544328 4.828019 5.596203 28 C 4.876887 8.748272 10.576693 3.505721 7.929547 29 C 4.217169 7.495010 9.563824 3.506777 6.886715 30 C 5.069898 8.570796 10.535114 2.591270 7.955518 31 C 6.469612 9.701340 11.670346 1.157428 9.276424 32 H 3.324954 4.972412 6.095358 10.932456 2.140340 33 H 2.943013 2.741406 4.157410 9.412156 2.159262 34 H 4.036626 3.306757 3.916435 11.069160 2.190085 35 H 2.797778 5.294359 7.174468 9.316019 2.829230 36 H 4.062766 5.511815 6.988081 11.061830 2.770420 37 H 3.260707 6.392109 7.985254 10.147155 3.500217 38 H 3.783959 1.940633 4.073971 9.691603 1.941837 39 H 5.282360 3.550602 4.970830 11.523334 2.715781 40 H 7.563380 6.043117 5.768016 15.035105 4.718910 41 H 7.580667 5.294292 5.856843 13.992272 4.713363 42 H 6.379758 3.225871 2.149358 12.819391 4.014970 43 H 3.352576 7.361452 8.691632 7.730177 5.837377 44 H 7.104009 2.100444 2.149675 11.862856 4.965931 45 H 4.101930 8.321531 9.928335 5.627722 7.128810 46 H 2.453406 5.730406 7.871988 5.646261 4.809167 47 H 5.841965 9.704117 11.456604 3.487292 8.910262 48 H 4.845874 7.616598 9.747328 3.488951 7.208575 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904518 3.077193 0.000000 15 C 1.508080 2.906744 3.876380 2.488181 0.000000 16 C 3.152118 3.094144 1.391766 3.825864 4.481566 17 C 3.570613 3.639055 1.393806 3.635754 4.923975 18 C 3.676831 4.440484 5.910916 4.280963 2.220089 19 C 4.429688 4.394153 2.446938 4.845305 5.816624 20 C 4.740552 4.799803 2.435483 4.689432 6.171570 21 C 4.906249 2.534603 3.628629 6.128196 5.434302 22 C 3.915983 4.587320 6.198003 4.752697 2.437069 23 C 5.062493 5.077512 2.789384 5.183529 6.521022 24 C 4.943356 5.555366 7.045894 5.336032 3.586066 25 C 5.647306 3.482067 4.227174 6.576376 6.158369 26 C 6.168684 6.700509 8.340291 6.599748 4.727590 27 C 5.221019 5.785607 7.051756 5.389572 4.120840 28 C 7.358859 7.821082 9.440780 7.676078 5.973972 29 C 6.581538 7.050300 8.319504 6.659479 5.504701 30 C 7.539535 7.976965 9.435064 7.705165 6.302076 31 C 8.918547 9.301053 10.737491 9.016316 7.717571 32 H 1.092618 2.820454 2.629918 2.150230 2.108304 33 H 2.801476 1.090914 3.464447 4.148509 2.583270 34 H 2.761979 1.088466 2.830901 4.234242 3.117343 35 H 2.165059 4.180551 3.548274 1.089608 2.745076 36 H 2.173335 4.243959 2.709034 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717120 38 H 3.225623 2.420312 2.734869 3.778459 3.760826 39 H 3.764696 3.876369 2.128195 3.649035 4.958602 40 H 5.137196 5.075627 3.422139 5.619735 6.451422 41 H 5.626339 5.709205 3.420811 5.397529 7.033208 42 H 5.096070 2.872843 3.941495 6.406536 5.613176 43 H 4.950038 5.467489 7.200236 5.791711 3.496165 44 H 6.496047 4.465614 5.023394 7.292470 6.999136 45 H 6.352839 6.887175 8.609814 6.897987 4.855224 46 H 4.568581 5.174285 6.202511 4.638910 3.713052 47 H 8.297400 8.728808 10.425966 8.646572 6.869732 48 H 7.043974 7.472151 8.564481 6.993498 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633064 6.826972 0.000000 19 C 1.381734 2.781346 7.990105 0.000000 20 C 2.750477 1.389601 8.157705 2.421299 0.000000 21 C 3.758062 4.310693 6.812312 4.515520 4.990867 22 C 6.652836 7.302865 1.365149 8.000033 8.562577 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907552 7.806800 1.474515 9.258152 9.173343 25 C 4.882511 4.336141 7.258642 5.549838 5.060481 26 C 9.118979 9.163335 2.508882 10.482217 10.525468 27 C 8.100485 7.582957 2.482649 9.404674 8.955320 28 C 10.311686 10.155807 3.777637 11.668607 11.532141 29 C 9.419431 8.749925 3.760812 10.707158 10.112899 30 C 10.450100 9.974529 4.269020 11.774558 11.348904 31 C 11.799225 11.195615 5.702844 13.109799 12.561099 32 H 2.730341 3.847399 4.308751 3.954220 4.807954 33 H 4.129572 4.489626 3.619961 5.458294 5.741314 34 H 2.886438 4.124122 4.769278 4.158718 5.113076 35 H 4.558229 3.852399 4.094876 5.580380 5.004135 36 H 3.371886 3.011339 5.346888 4.154552 3.853844 37 H 4.539826 4.635410 4.297718 5.500925 5.579131 38 H 4.019240 2.902835 4.940675 5.075034 4.221754 39 H 3.346577 1.082517 6.628931 3.863807 2.145902 40 H 2.150235 3.863638 8.634778 1.082349 3.406734 41 H 3.833451 2.163846 8.932690 3.394930 1.083091 42 H 3.696343 4.807694 7.076401 4.381775 5.368598 43 H 7.572344 8.342222 2.208861 8.907814 9.588277 44 H 5.767003 4.884364 7.970787 6.329746 5.514291 45 H 9.243741 9.554886 2.738302 10.607401 10.889565 46 H 7.335663 6.621374 2.669118 8.596802 7.983865 47 H 11.243941 11.186318 4.651800 12.608717 12.560758 48 H 9.755743 8.829137 4.627757 10.990562 10.160932 21 22 23 24 25 21 C 0.000000 22 C 6.877817 0.000000 23 C 5.057536 8.841454 0.000000 24 C 7.794968 2.536577 9.798863 0.000000 25 C 2.090439 7.685003 5.602172 7.940346 0.000000 26 C 8.857039 3.024695 11.097469 1.399334 9.079460 27 C 7.922874 3.767705 9.755925 1.398602 7.708921 28 C 9.882745 4.405925 12.201027 2.419729 9.891866 29 C 9.052142 4.948739 10.989664 2.419707 8.645845 30 C 9.974068 5.208875 12.155766 2.794668 9.697424 31 C 11.198710 6.619078 13.430796 4.228509 10.770620 32 H 4.946464 4.216075 4.823769 5.691126 6.037476 33 H 3.196445 3.838686 6.118601 4.634765 3.873735 34 H 2.646112 4.602993 5.098845 6.028131 4.138328 35 H 6.405427 4.860636 5.737937 4.898925 6.527629 36 H 6.158850 5.777562 4.330549 6.398319 6.582418 37 H 7.007849 4.626074 5.936656 5.362722 7.594298 38 H 3.697729 5.684348 5.121586 5.621476 3.161265 39 H 4.699143 7.294514 3.367809 7.439043 4.285021 40 H 5.021364 8.493848 2.159851 9.967297 6.293848 41 H 5.777336 9.439227 2.140006 9.853103 5.529349 42 H 1.080589 6.935205 5.160561 8.175332 3.149344 43 H 7.616496 1.079278 9.812376 2.940954 8.493898 44 H 3.134861 8.510275 6.188786 8.512315 1.080665 45 H 9.031912 2.728239 11.339632 2.159879 9.482251 46 H 7.297707 4.030392 8.850703 2.142379 6.971193 47 H 10.747691 5.066262 13.191204 3.402144 10.819029 48 H 9.357846 5.889134 11.141959 3.402306 8.718983 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140783 8.073322 7.518209 8.387592 33 H 5.729867 4.912633 6.821102 6.148386 7.004296 34 H 7.064862 6.465874 8.276946 7.770567 8.591745 35 H 6.222857 4.700764 7.164996 5.885070 7.023183 36 H 7.680219 6.374573 8.740130 7.612979 8.713963 37 H 6.504139 5.571665 7.605241 6.821193 7.746606 38 H 6.953987 5.251489 7.800879 6.323445 7.529347 39 H 8.825424 7.036133 9.710161 8.110562 9.395161 40 H 11.131897 10.222917 12.367287 11.552760 12.563531 41 H 11.230157 9.506840 12.165134 10.587578 11.875867 42 H 9.166843 8.467257 10.273096 9.652230 10.497034 43 H 2.914289 4.308196 4.247706 5.307129 5.285074 44 H 9.651582 8.130441 10.352817 8.945573 10.031747 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323047 3.266359 0.000000 34 H 9.955427 2.609236 1.777474 0.000000 35 H 8.269966 3.056907 4.252503 4.737692 0.000000 36 H 9.998116 2.499118 4.718430 4.534224 1.773728 37 H 9.061800 2.475842 4.855543 4.874939 1.772307 38 H 8.696765 4.038325 2.602118 3.469906 3.476143 39 H 10.547019 4.309732 4.531629 4.586280 3.548037 40 H 13.925690 4.478118 6.132917 4.635866 6.449541 41 H 13.025589 5.787438 6.596934 6.114252 5.567993 42 H 11.768230 4.908995 3.577186 2.545421 6.839451 43 H 6.624427 5.149970 4.681333 5.387658 5.914987 44 H 11.007239 6.968967 4.770270 5.190431 7.125859 45 H 4.580119 6.836557 5.939416 7.089141 6.680789 46 H 4.595369 5.573774 4.417155 5.955147 3.853216 47 H 2.673005 8.950169 7.712439 9.118776 8.180589 48 H 2.673250 8.046659 6.631838 8.289498 6.106308 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979977 4.813312 0.000000 39 H 3.160108 4.704807 2.417815 0.000000 40 H 4.958581 6.145958 6.051970 4.946065 0.000000 41 H 4.520975 6.285800 4.772441 2.497970 4.292602 42 H 6.427897 7.183828 4.527281 5.369698 4.667882 43 H 6.811893 5.585107 6.679987 8.355051 9.333342 44 H 7.265423 8.341871 3.684971 4.668813 7.108448 45 H 7.984098 6.705824 7.484093 9.328873 11.167678 46 H 5.550995 4.970092 4.332510 6.017768 9.468314 47 H 9.722215 8.513515 8.833325 10.767381 13.269068 48 H 7.862501 7.240359 6.401290 8.083086 11.894690 41 42 43 44 45 41 H 0.000000 42 H 6.243798 0.000000 43 H 10.483845 7.600798 0.000000 44 H 5.794009 4.164927 9.321563 0.000000 45 H 11.664738 9.218137 2.254609 10.136944 0.000000 46 H 8.489353 7.909394 4.778117 7.366541 4.288357 47 H 13.215237 11.089604 4.697720 11.287723 2.452660 48 H 10.532376 10.049564 6.327487 8.897941 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747190 0.0627366 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4853210698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000001 0.000000 -0.000002 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2299 1765. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3515 817. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000574 -0.000002728 -0.000002050 2 9 0.000000386 -0.000002000 -0.000000449 3 9 -0.000000276 0.000001173 0.000000322 4 8 -0.000000272 0.000001321 0.000000507 5 7 -0.000000098 -0.000000814 0.000002737 6 7 0.000000200 -0.000000177 -0.000001377 7 7 -0.000000228 0.000000228 0.000003282 8 7 -0.000000004 -0.000000824 0.000004862 9 7 -0.000000320 0.000002105 -0.000000573 10 6 -0.000000059 0.000000060 0.000000226 11 6 0.000000104 -0.000000279 -0.000001402 12 6 0.000000131 -0.000001102 0.000001184 13 6 -0.000000141 0.000000397 0.000000104 14 6 -0.000000062 0.000000919 -0.000002502 15 6 0.000000148 -0.000001028 -0.000001295 16 6 0.000000150 -0.000000711 0.000000062 17 6 -0.000000285 0.000001732 0.000000601 18 6 0.000000180 -0.000001122 -0.000001526 19 6 0.000000159 -0.000000442 0.000000058 20 6 -0.000000429 0.000002018 0.000000550 21 6 0.000000369 -0.000001782 0.000003596 22 6 0.000000535 -0.000002396 -0.000001715 23 6 -0.000000158 0.000000961 0.000000171 24 6 0.000000170 -0.000000381 -0.000001291 25 6 -0.000000223 0.000000305 0.000004591 26 6 0.000000318 -0.000001150 -0.000001571 27 6 -0.000000169 0.000001029 -0.000000849 28 6 0.000000111 -0.000000523 -0.000001346 29 6 -0.000000240 0.000001641 -0.000000600 30 6 -0.000000103 0.000000928 -0.000001003 31 6 -0.000000370 0.000001503 -0.000000676 32 1 0.000000297 -0.000001181 -0.000001766 33 1 0.000000170 -0.000001235 0.000001286 34 1 0.000000364 -0.000002191 0.000000900 35 1 -0.000000256 0.000001785 -0.000002134 36 1 -0.000000147 0.000001373 -0.000002414 37 1 0.000000011 0.000000622 -0.000003544 38 1 -0.000000270 0.000001396 0.000001604 39 1 -0.000000508 0.000002545 0.000000721 40 1 0.000000233 -0.000001308 -0.000000244 41 1 -0.000000614 0.000003076 0.000000788 42 1 0.000000366 -0.000002555 0.000003223 43 1 0.000000698 -0.000003281 -0.000002001 44 1 -0.000000406 0.000001103 0.000005402 45 1 0.000000475 -0.000002220 -0.000001998 46 1 -0.000000273 0.000001570 -0.000000582 47 1 0.000000269 -0.000001086 -0.000001633 48 1 -0.000000509 0.000002725 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005402 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000048 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 65 DE= -8.19D-12 DEPred=-5.50D-11 R= 1.49D-01 Trust test= 1.49D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00115 0.00249 0.00293 0.00361 0.00540 Eigenvalues --- 0.00708 0.01012 0.01257 0.01523 0.01590 Eigenvalues --- 0.01832 0.01850 0.02034 0.02116 0.02122 Eigenvalues --- 0.02173 0.02185 0.02201 0.02214 0.02222 Eigenvalues --- 0.02228 0.02236 0.02243 0.02266 0.02276 Eigenvalues --- 0.02293 0.02308 0.02313 0.02329 0.02496 Eigenvalues --- 0.02533 0.02643 0.02871 0.02949 0.03935 Eigenvalues --- 0.04928 0.04958 0.05426 0.05585 0.05673 Eigenvalues --- 0.05732 0.05858 0.06306 0.06669 0.07304 Eigenvalues --- 0.07563 0.08194 0.08516 0.09354 0.12516 Eigenvalues --- 0.14451 0.14950 0.15253 0.15984 0.15994 Eigenvalues --- 0.16000 0.16002 0.16003 0.16011 0.16017 Eigenvalues --- 0.16036 0.16083 0.16137 0.16681 0.17010 Eigenvalues --- 0.17829 0.19046 0.20577 0.21651 0.22006 Eigenvalues --- 0.22628 0.22821 0.23196 0.23911 0.24009 Eigenvalues --- 0.24146 0.24567 0.24830 0.24907 0.25016 Eigenvalues --- 0.25108 0.25864 0.26180 0.26791 0.27224 Eigenvalues --- 0.27583 0.28546 0.29503 0.30071 0.31290 Eigenvalues --- 0.32149 0.32570 0.33738 0.34566 0.34660 Eigenvalues --- 0.34750 0.34803 0.34902 0.34986 0.35152 Eigenvalues --- 0.35513 0.35533 0.35557 0.35605 0.35630 Eigenvalues --- 0.35689 0.35739 0.35802 0.35990 0.36205 Eigenvalues --- 0.36302 0.40604 0.42217 0.42588 0.42844 Eigenvalues --- 0.42999 0.43291 0.44786 0.45777 0.46295 Eigenvalues --- 0.46800 0.47098 0.47520 0.47959 0.48159 Eigenvalues --- 0.48297 0.49310 0.49642 0.50456 0.52253 Eigenvalues --- 0.53006 0.53356 0.55360 0.56386 0.61386 Eigenvalues --- 0.63380 0.66950 1.29796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-4.77985432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87133 0.12867 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 -0.00000 0.00000 0.00000 2.49383 R13 2.49687 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.196202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743839 2.565066 2 9 0 -3.543914 -1.092377 1.743315 3 9 0 -7.012266 -1.094049 -1.394643 4 8 0 -0.864936 0.257818 -1.278711 5 7 0 -2.114332 2.041053 0.697257 6 7 0 1.541052 -1.028290 0.241963 7 7 0 -1.823936 2.732771 -0.429235 8 7 0 -3.466202 3.759437 0.714461 9 7 0 8.629801 0.991820 -1.645799 10 6 0 -1.554004 -0.222508 -0.148058 11 6 0 -0.891257 -1.574431 0.258632 12 6 0 -1.417102 0.803482 1.000065 13 6 0 -3.033843 -0.459030 -0.479763 14 6 0 -0.807069 -2.534103 -0.932199 15 6 0 0.474436 -1.400004 0.874071 16 6 0 -3.958614 -0.880202 0.471250 17 6 0 -3.520152 -0.263905 -1.771321 18 6 0 2.646798 -0.984818 1.067097 19 6 0 -5.295200 -1.101238 0.199457 20 6 0 -4.854835 -0.472617 -2.096976 21 6 0 -3.095968 2.667841 1.360326 22 6 0 2.403127 -1.339578 2.362629 23 6 0 -5.719290 -0.887644 -1.100505 24 6 0 3.942753 -0.568976 0.499849 25 6 0 -2.662289 3.750475 -0.374540 26 6 0 5.123743 -0.629159 1.248029 27 6 0 4.000753 -0.101179 -0.816924 28 6 0 6.329857 -0.228368 0.701854 29 6 0 5.202461 0.301254 -1.373869 30 6 0 6.374299 0.240248 -0.615007 31 6 0 7.622240 0.655972 -1.185727 32 1 0 -1.536911 -2.014341 1.022453 33 1 0 -0.359597 1.030084 1.142995 34 1 0 -1.830295 0.414707 1.928980 35 1 0 -0.148693 -2.126450 -1.698753 36 1 0 -1.794595 -2.698534 -1.367332 37 1 0 -0.410372 -3.498512 -0.607862 38 1 0 -1.055015 1.212101 -1.357866 39 1 0 -2.820813 0.053015 -2.534426 40 1 0 -5.976133 -1.427347 0.974997 41 1 0 -5.224469 -0.319200 -3.103415 42 1 0 -3.498446 2.302317 2.294176 43 1 0 3.089273 -1.380420 3.194721 44 1 0 -2.688783 4.508208 -1.144589 45 1 0 5.108286 -0.998683 2.266756 46 1 0 3.087359 -0.056698 -1.396374 47 1 0 7.239445 -0.279367 1.288856 48 1 0 5.237943 0.664085 -2.394581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417490 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623913 4.258238 6.295288 0.000000 5 N 5.099321 3.599489 6.180183 2.940300 0.000000 6 N 2.557119 5.302362 8.708734 3.123348 4.794788 7 N 5.968011 4.723352 6.518844 2.786877 1.353436 8 N 7.173870 4.960310 6.370182 4.795900 2.186479 9 N 9.346068 12.807392 15.782527 9.530138 11.046592 10 C 3.869303 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077865 6.358525 2.391915 3.841879 12 C 3.690897 2.944492 6.375038 2.407375 1.452379 13 C 5.021830 2.367145 4.131357 2.419989 2.912265 14 C 3.907870 4.089899 6.386867 2.813937 5.029524 15 C 1.747038 4.122785 7.828881 3.029317 4.309739 16 C 5.222603 1.354674 3.584980 3.732064 3.462107 17 C 6.261440 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228463 9.968430 4.402185 5.653409 19 C 6.520804 2.334647 2.342973 4.864077 4.498857 20 C 7.398283 4.104930 2.352436 4.137921 4.651519 21 C 5.973696 3.806123 6.089258 4.213102 1.340199 22 C 1.716439 5.984310 10.140365 5.146967 5.882990 23 C 7.482400 3.586292 1.341979 4.990851 4.980455 24 C 3.982000 7.607255 11.130015 5.192373 6.598447 25 C 7.103104 5.358711 6.590320 4.030714 2.090724 26 C 4.704289 8.694146 12.429101 6.560139 7.734541 27 C 4.972035 8.028655 11.072765 4.900720 6.654034 28 C 6.077263 9.966068 13.533549 7.478240 8.743834 29 C 6.288565 9.389256 12.294180 6.068299 7.800765 30 C 6.761106 10.281465 13.475470 7.269617 8.776206 31 C 8.190989 11.675573 14.740250 8.497019 10.013237 32 H 2.769560 2.323300 6.055477 3.302971 4.109184 33 H 3.307894 3.873641 7.430313 2.591606 2.073604 34 H 3.421686 2.289599 6.338426 3.353478 2.059811 35 H 4.373711 4.944155 6.947443 2.524712 5.193523 36 H 4.778749 3.913565 5.458866 3.100345 5.179618 37 H 3.806122 4.597457 7.070040 3.842744 5.940842 38 H 5.232144 4.595929 6.388155 0.976243 2.456185 39 H 6.478036 4.487078 4.492565 2.333285 3.859428 40 H 6.916146 2.572587 2.607652 5.834665 5.198119 41 H 8.356036 5.187761 2.591623 4.761095 5.448748 42 H 5.871213 3.439398 6.122876 4.886806 2.129362 43 H 2.452216 6.796228 11.098890 6.191219 6.709792 44 H 8.040916 6.359071 7.080982 4.627118 3.131972 45 H 4.434233 8.668526 12.661861 7.058932 7.991842 46 H 4.900543 7.409728 10.152759 3.966535 5.986772 47 H 6.776526 10.823509 14.525017 8.518331 9.655438 48 H 7.110700 9.865514 12.416060 6.217343 8.093915 6 7 8 9 10 6 N 0.000000 7 N 5.091094 0.000000 8 N 6.943931 2.249248 0.000000 9 N 7.608866 10.667313 12.631065 0.000000 10 C 3.221921 2.980873 4.500703 10.364734 0.000000 11 C 2.492925 4.460387 5.940394 10.043059 1.559592 12 C 3.561008 2.435276 3.608054 10.391165 1.545828 13 C 4.666327 3.413799 4.405516 11.811231 1.534891 14 C 3.026516 5.387667 7.027881 10.099300 2.552696 15 C 1.294373 4.905196 6.494146 8.864567 2.558479 16 C 5.506435 4.292004 4.672031 12.901726 2.568706 17 C 5.500308 3.695729 4.729620 12.215316 2.549987 18 C 1.380366 6.003911 7.746036 6.860264 4.438970 19 C 6.836773 5.210043 5.218872 14.201813 3.858688 20 C 6.832773 4.716166 5.267140 13.571423 3.841395 21 C 6.034407 2.196545 1.321286 12.220454 3.606521 22 C 2.310260 6.499739 7.947669 7.763657 4.817706 23 C 7.384752 5.360204 5.474109 14.481924 4.324253 24 C 2.458788 6.709652 8.583346 5.385936 5.545643 25 C 6.394118 1.319677 1.353617 11.693484 4.130882 26 C 3.742613 7.898484 9.660830 4.826412 6.834233 27 C 2.833885 6.489112 8.544291 4.828019 5.596198 28 C 4.876887 8.748261 10.576650 3.505721 7.929543 29 C 4.217169 7.494990 9.563779 3.506777 6.886709 30 C 5.069898 8.570779 10.535067 2.591270 7.955513 31 C 6.469612 9.701321 11.670293 1.157428 9.276418 32 H 3.324954 4.972410 6.095370 10.932457 2.140340 33 H 2.942997 2.741412 4.157403 9.412126 2.159262 34 H 4.036613 3.306757 3.916435 11.069133 2.190084 35 H 2.797780 5.294350 7.174478 9.316027 2.829231 36 H 4.062768 5.511802 6.988099 11.061838 2.770418 37 H 3.260714 6.392102 7.985265 10.147173 3.500217 38 H 3.783962 1.940627 4.073976 9.691598 1.941837 39 H 5.282369 3.550590 4.970851 11.523349 2.715781 40 H 7.563375 6.043111 5.768046 15.035100 4.718910 41 H 7.580675 5.294279 5.856873 13.992291 4.713364 42 H 6.379738 3.225871 2.149358 12.819328 4.014985 43 H 3.352576 7.361456 8.691609 7.730175 5.837376 44 H 7.104002 2.100444 2.149676 11.862822 4.965931 45 H 4.101929 8.321528 9.928302 5.627722 7.128807 46 H 2.453407 5.730386 7.871955 5.646261 4.809162 47 H 5.841965 9.704107 11.456559 3.487292 8.910258 48 H 4.845875 7.616574 9.747281 3.488951 7.208569 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531710 3.904517 3.077198 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391767 3.825871 4.481561 17 C 3.570613 3.639054 1.393805 3.635759 4.923977 18 C 3.676831 4.440472 5.910914 4.280966 2.220089 19 C 4.429687 4.394152 2.446938 4.845313 5.816619 20 C 4.740553 4.799802 2.435483 4.689439 6.171572 21 C 4.906257 2.534603 3.628651 6.128209 5.434297 22 C 3.915983 4.587313 6.198000 4.752698 2.437069 23 C 5.062493 5.077512 2.789383 5.183538 6.521020 24 C 4.943356 5.555348 7.045893 5.336037 3.586066 25 C 5.647308 3.482068 4.227180 6.576377 6.158368 26 C 6.168685 6.700493 8.340289 6.599753 4.727590 27 C 5.221020 5.785586 7.051756 5.389579 4.120840 28 C 7.358860 7.821062 9.440778 7.676084 5.973972 29 C 6.581539 7.050277 8.319505 6.659488 5.504701 30 C 7.539536 7.976943 9.435063 7.705173 6.302076 31 C 8.918548 9.301029 10.737491 9.016324 7.717571 32 H 1.092618 2.820458 2.629914 2.150229 2.108304 33 H 2.801475 1.090914 3.464447 4.148504 2.583265 34 H 2.761979 1.088466 2.830898 4.234243 3.117337 35 H 2.165059 4.180547 3.548283 1.089608 2.745075 36 H 2.173335 4.243959 2.709039 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778454 3.760831 39 H 3.764697 3.876368 2.128195 3.649037 4.958607 40 H 5.137195 5.075627 3.422139 5.619744 6.451416 41 H 5.626340 5.709204 3.420811 5.397536 7.033211 42 H 5.096082 2.872842 3.941526 6.406556 5.613169 43 H 4.950038 5.467482 7.200231 5.791712 3.496165 44 H 6.496048 4.465614 5.023396 7.292469 6.999136 45 H 6.352839 6.887162 8.609811 6.897989 4.855224 46 H 4.568582 5.174263 6.202512 4.638918 3.713053 47 H 8.297401 8.728789 10.425964 8.646578 6.869732 48 H 7.043975 7.472126 8.564482 6.993507 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633057 6.826976 0.000000 19 C 1.381734 2.781346 7.990099 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758088 4.310717 6.812287 4.515550 4.990895 22 C 6.652826 7.302866 1.365149 8.000022 8.562577 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907545 7.806806 1.474515 9.258148 9.173349 25 C 4.882519 4.336147 7.258630 5.549847 5.060489 26 C 9.118970 9.163341 2.508882 10.482210 10.525474 27 C 8.100481 7.582965 2.482649 9.404673 8.955330 28 C 10.311678 10.155813 3.777637 11.668601 11.532149 29 C 9.419427 8.749935 3.760813 10.707157 10.112911 30 C 10.450094 9.974537 4.269020 11.774554 11.348915 31 C 11.799219 11.195624 5.702844 13.109796 12.561110 32 H 2.730337 3.847395 4.308751 3.954214 4.807949 33 H 4.129571 4.489627 3.619945 5.458293 5.741314 34 H 2.886435 4.124119 4.769263 4.158714 5.113073 35 H 4.558239 3.852412 4.094877 5.580393 5.004150 36 H 3.371898 3.011341 5.346890 4.154566 3.853850 37 H 4.539830 4.635413 4.297725 5.500930 5.579136 38 H 4.019240 2.902833 4.940679 5.075033 4.221753 39 H 3.346577 1.082517 6.628939 3.863807 2.145902 40 H 2.150235 3.863638 8.634769 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696382 4.807726 7.076369 4.381821 5.368637 43 H 7.572332 8.342223 2.208861 8.907802 9.588275 44 H 5.767007 4.884366 7.970779 6.329751 5.514294 45 H 9.243731 9.554890 2.738302 10.607392 10.889568 46 H 7.335660 6.621384 2.669118 8.596803 7.983876 47 H 11.243932 11.186324 4.651800 12.608710 12.560765 48 H 9.755741 8.829148 4.627757 10.990564 10.160947 21 22 23 24 25 21 C 0.000000 22 C 6.877795 0.000000 23 C 5.057567 8.841448 0.000000 24 C 7.794934 2.536577 9.798865 0.000000 25 C 2.090439 7.684997 5.602180 7.940327 0.000000 26 C 8.857001 3.024695 11.097468 1.399334 9.079440 27 C 7.922836 3.767705 9.755931 1.398602 7.708895 28 C 9.882702 4.405924 12.201028 2.419729 9.891841 29 C 9.052098 4.948739 10.989671 2.419707 8.645813 30 C 9.974022 5.208875 12.155770 2.794668 9.697394 31 C 11.198660 6.619078 13.430802 4.228509 10.770585 32 H 4.946478 4.216074 4.823763 5.691126 6.037480 33 H 3.196436 3.838679 6.118601 4.634743 3.873736 34 H 2.646112 4.602981 5.098841 6.028111 4.138329 35 H 6.405437 4.860635 5.737952 4.898928 6.527630 36 H 6.158870 5.777564 4.330561 6.398323 6.582419 37 H 7.007860 4.626078 5.936661 5.362732 7.594299 38 H 3.697734 5.684355 5.121585 5.621478 3.161266 39 H 4.699162 7.294520 3.367809 7.439053 4.285026 40 H 5.021393 8.493834 2.159851 9.967289 6.293858 41 H 5.777363 9.439229 2.140006 9.853114 5.529356 42 H 1.080589 6.935175 5.160606 8.175290 3.149344 43 H 7.616471 1.079278 9.812369 2.940953 8.493890 44 H 3.134861 8.510273 6.188791 8.512300 1.080665 45 H 9.031877 2.728239 11.339629 2.159879 9.482235 46 H 7.297674 4.030392 8.850711 2.142379 6.971167 47 H 10.747646 5.066261 13.191204 3.402144 10.819004 48 H 9.357801 5.889134 11.141968 3.402305 8.718947 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140784 8.073322 7.518210 8.387592 33 H 5.729847 4.912605 6.821078 6.148357 7.004268 34 H 7.064842 6.465852 8.276923 7.770543 8.591721 35 H 6.222860 4.700771 7.165001 5.885078 7.023189 36 H 7.680223 6.374579 8.740135 7.612986 8.713969 37 H 6.504149 5.571679 7.605254 6.821208 7.746621 38 H 6.953990 5.251486 7.800880 6.323441 7.529345 39 H 8.825435 7.036146 9.710173 8.110576 9.395175 40 H 11.131887 10.222913 12.367277 11.552757 12.563525 41 H 11.230167 9.506855 12.165146 10.587595 11.875882 42 H 9.166795 8.467214 10.273042 9.652181 10.496979 43 H 2.914288 4.308196 4.247705 5.307128 5.285073 44 H 9.651567 8.130418 10.352796 8.945545 10.031720 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323018 3.266363 0.000000 34 H 9.955401 2.609242 1.777474 0.000000 35 H 8.269973 3.056907 4.252495 4.737690 0.000000 36 H 9.998123 2.499119 4.718427 4.534228 1.773728 37 H 9.061816 2.475840 4.855539 4.874940 1.772307 38 H 8.696761 4.038326 2.602122 3.469907 3.476139 39 H 10.547033 4.309728 4.531630 4.586278 3.548048 40 H 13.925684 4.478113 6.132916 4.635862 6.449553 41 H 13.025606 5.787433 6.596934 6.114249 5.568010 42 H 11.768170 4.909015 3.577173 2.545421 6.839466 43 H 6.624425 5.149969 4.681326 5.387646 5.914987 44 H 11.007207 6.968969 4.770272 5.190432 7.125857 45 H 4.580119 6.836557 5.939401 7.089124 6.680790 46 H 4.595369 5.573775 4.417126 5.955126 3.853224 47 H 2.673005 8.950170 7.712417 9.118754 8.180593 48 H 2.673250 8.046661 6.631806 8.289473 6.106317 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979967 4.813309 0.000000 39 H 3.160103 4.704808 2.417813 0.000000 40 H 4.958597 6.145963 6.051970 4.946065 0.000000 41 H 4.520979 6.285805 4.772439 2.497970 4.292602 42 H 6.427928 7.183846 4.527288 5.369725 4.667928 43 H 6.811895 5.585111 6.679995 8.355057 9.333325 44 H 7.265419 8.341870 3.684971 4.668814 7.108454 45 H 7.984100 6.705831 7.484098 9.328882 11.167665 46 H 5.551001 4.970106 4.332504 6.017782 9.468313 47 H 9.722221 8.513527 8.833327 10.767393 13.269056 48 H 7.862508 7.240376 6.401283 8.083101 11.894690 41 42 43 44 45 41 H 0.000000 42 H 6.243837 0.000000 43 H 10.483845 7.600761 0.000000 44 H 5.794012 4.164927 9.321561 0.000000 45 H 11.664745 9.218091 2.254608 10.136934 0.000000 46 H 8.489369 7.909358 4.778117 7.366518 4.288357 47 H 13.215248 11.089547 4.697719 11.287703 2.452660 48 H 10.532396 10.049515 6.327486 8.897907 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747187 0.0627368 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4854530475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3162 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2426 768. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000562 -0.000002698 -0.000001842 2 9 0.000000372 -0.000002034 -0.000000288 3 9 -0.000000201 0.000001180 0.000000315 4 8 -0.000000252 0.000001289 0.000000537 5 7 0.000000161 -0.000000920 0.000002805 6 7 0.000000110 -0.000000261 -0.000001271 7 7 0.000000007 0.000000557 0.000003476 8 7 -0.000000086 -0.000001068 0.000004636 9 7 -0.000000511 0.000001989 -0.000000518 10 6 -0.000000031 0.000000117 0.000000156 11 6 0.000000139 -0.000000415 -0.000001411 12 6 0.000000181 -0.000001139 0.000001223 13 6 -0.000000043 0.000000354 0.000000212 14 6 -0.000000087 0.000000949 -0.000002445 15 6 0.000000277 -0.000000877 -0.000001534 16 6 0.000000041 -0.000000675 -0.000000161 17 6 -0.000000358 0.000001736 0.000000486 18 6 0.000000208 -0.000001028 -0.000001528 19 6 0.000000105 -0.000000456 -0.000000039 20 6 -0.000000419 0.000002007 0.000000570 21 6 0.000000009 -0.000001526 0.000003438 22 6 0.000000539 -0.000002441 -0.000001844 23 6 -0.000000175 0.000000905 0.000000325 24 6 0.000000119 -0.000000379 -0.000001283 25 6 -0.000000313 0.000000316 0.000004695 26 6 0.000000231 -0.000001131 -0.000001602 27 6 -0.000000195 0.000000995 -0.000000776 28 6 0.000000123 -0.000000572 -0.000001241 29 6 -0.000000459 0.000001625 -0.000000703 30 6 -0.000000239 0.000000823 -0.000000850 31 6 0.000000165 0.000001731 -0.000000893 32 1 0.000000306 -0.000001175 -0.000001739 33 1 0.000000204 -0.000001271 0.000001244 34 1 0.000000375 -0.000002123 0.000000902 35 1 -0.000000254 0.000001783 -0.000002143 36 1 -0.000000168 0.000001364 -0.000002428 37 1 0.000000019 0.000000605 -0.000003555 38 1 -0.000000331 0.000001371 0.000001601 39 1 -0.000000491 0.000002594 0.000000711 40 1 0.000000258 -0.000001306 -0.000000249 41 1 -0.000000601 0.000003079 0.000000787 42 1 0.000000337 -0.000002642 0.000003233 43 1 0.000000690 -0.000003316 -0.000001991 44 1 -0.000000393 0.000001080 0.000005459 45 1 0.000000496 -0.000002222 -0.000001978 46 1 -0.000000250 0.000001584 -0.000000578 47 1 0.000000299 -0.000001096 -0.000001639 48 1 -0.000000476 0.000002737 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005459 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000086 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 66 DE= 2.32D-11 DEPred=-1.20D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00098 0.00180 0.00309 0.00371 0.00577 Eigenvalues --- 0.00712 0.01012 0.01318 0.01529 0.01589 Eigenvalues --- 0.01818 0.01838 0.02028 0.02106 0.02120 Eigenvalues --- 0.02173 0.02185 0.02197 0.02214 0.02223 Eigenvalues --- 0.02228 0.02235 0.02243 0.02265 0.02275 Eigenvalues --- 0.02285 0.02304 0.02313 0.02329 0.02503 Eigenvalues --- 0.02532 0.02599 0.02888 0.02965 0.03930 Eigenvalues --- 0.04904 0.05033 0.05427 0.05585 0.05682 Eigenvalues --- 0.05720 0.05876 0.06338 0.06697 0.07345 Eigenvalues --- 0.07535 0.08098 0.08572 0.09364 0.12754 Eigenvalues --- 0.14516 0.15013 0.15511 0.15976 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16039 0.16083 0.16135 0.16746 0.16952 Eigenvalues --- 0.17775 0.19329 0.20625 0.21873 0.22084 Eigenvalues --- 0.22665 0.22911 0.23102 0.23808 0.24041 Eigenvalues --- 0.24130 0.24559 0.24837 0.24908 0.25016 Eigenvalues --- 0.25194 0.25851 0.26181 0.26890 0.27279 Eigenvalues --- 0.27505 0.28646 0.29503 0.30057 0.31463 Eigenvalues --- 0.32167 0.32717 0.33931 0.34566 0.34685 Eigenvalues --- 0.34788 0.34808 0.34907 0.34983 0.35181 Eigenvalues --- 0.35517 0.35541 0.35595 0.35599 0.35631 Eigenvalues --- 0.35704 0.35760 0.35806 0.35980 0.36211 Eigenvalues --- 0.36343 0.40603 0.42203 0.42790 0.42992 Eigenvalues --- 0.43265 0.43309 0.45011 0.46170 0.46256 Eigenvalues --- 0.46849 0.47104 0.47509 0.47994 0.48131 Eigenvalues --- 0.48398 0.49347 0.50029 0.50539 0.52428 Eigenvalues --- 0.53101 0.53532 0.55475 0.56377 0.61354 Eigenvalues --- 0.63501 0.67740 1.29817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.88967459D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15155 0.84845 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 0.00000 -0.00000 1.84483 R7 2.55762 0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 -0.00000 0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 -0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 0.00000 2.92119 R18 2.90052 0.00000 -0.00000 0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R22 2.06153 0.00000 -0.00000 0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 -0.00000 0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 R32 2.57976 0.00000 -0.00000 0.00000 0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 0.00000 -0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 0.00000 2.61335 R37 2.04674 0.00000 -0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 -0.00000 0.00000 0.00000 2.64436 R41 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 0.00000 0.00000 2.04216 R43 2.61415 0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 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1.92813 A55 2.14383 -0.00000 -0.00000 0.00000 0.00000 2.14383 A56 2.21121 -0.00000 0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 -0.00000 0.00000 0.00000 0.00000 1.92338 A58 2.11000 0.00000 -0.00000 -0.00000 -0.00000 2.11000 A59 2.24979 0.00000 0.00000 0.00000 0.00000 2.24979 A60 2.06847 0.00000 0.00000 -0.00000 0.00000 2.06847 A61 2.08345 -0.00000 -0.00000 0.00000 -0.00000 2.08345 A62 2.13127 0.00000 -0.00000 0.00000 0.00000 2.13127 A63 2.12227 0.00000 0.00000 0.00000 0.00000 2.12228 A64 2.08630 -0.00000 -0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 0.00000 -0.00000 -0.00000 -0.00000 2.07461 A66 1.99955 0.00000 0.00000 -0.00000 0.00000 1.99955 A67 2.12559 -0.00000 0.00000 -0.00000 0.00000 2.12559 A68 2.15804 -0.00000 -0.00000 0.00000 -0.00000 2.15804 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07412 -0.00000 -0.00000 -0.00000 -0.00000 2.07412 A72 2.10834 0.00000 0.00000 0.00000 0.00000 2.10835 A73 2.07450 -0.00000 0.00000 -0.00000 -0.00000 2.07450 A74 2.10033 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A75 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A76 2.09934 0.00000 -0.00000 -0.00000 -0.00000 2.09934 A77 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A78 2.09070 -0.00000 -0.00000 0.00000 0.00000 2.09070 A79 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A80 2.09274 -0.00000 -0.00000 0.00000 0.00000 2.09274 A81 2.09363 -0.00000 -0.00000 -0.00000 -0.00000 2.09363 A82 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09560 -0.00000 -0.00000 0.00000 0.00000 2.09560 A84 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D1 0.00652 -0.00000 -0.00000 0.00000 0.00000 0.00652 D2 3.12154 -0.00000 -0.00000 0.00000 0.00000 3.12155 D3 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D4 3.13165 0.00000 0.00000 0.00000 0.00000 3.13165 D5 -2.81276 -0.00000 0.00000 -0.00000 -0.00000 -2.81277 D6 -0.73142 0.00000 0.00000 -0.00000 -0.00000 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-3.06351 D43 1.13364 0.00000 0.00000 -0.00000 0.00000 1.13364 D44 -0.96829 -0.00000 0.00000 -0.00000 0.00000 -0.96829 D45 -0.95310 0.00000 0.00000 -0.00000 0.00000 -0.95309 D46 -3.03913 -0.00000 0.00000 -0.00000 0.00000 -3.03912 D47 1.14213 -0.00000 0.00000 -0.00000 0.00000 1.14213 D48 -3.09324 -0.00000 0.00000 -0.00000 0.00000 -3.09324 D49 0.05333 -0.00000 0.00000 -0.00000 0.00000 0.05333 D50 1.13171 -0.00000 0.00000 -0.00000 0.00000 1.13171 D51 -2.00490 -0.00000 0.00000 -0.00000 -0.00000 -2.00490 D52 -0.98601 0.00000 0.00000 -0.00000 0.00000 -0.98601 D53 2.16056 0.00000 0.00000 -0.00000 -0.00000 2.16056 D54 1.12514 0.00000 -0.00000 0.00000 -0.00000 1.12514 D55 -0.97777 0.00000 -0.00000 0.00000 -0.00000 -0.97777 D56 -3.06705 0.00000 -0.00000 0.00000 -0.00000 -3.06705 D57 -1.07359 -0.00000 -0.00000 0.00000 -0.00000 -1.07359 D58 3.10669 -0.00000 -0.00000 0.00000 -0.00000 3.10669 D59 1.01741 -0.00000 -0.00000 0.00000 -0.00000 1.01740 D60 -3.11878 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00006 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 -0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.384936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743833 2.565062 2 9 0 -3.543915 -1.092388 1.743309 3 9 0 -7.012262 -1.094047 -1.394655 4 8 0 -0.864936 0.257834 -1.278704 5 7 0 -2.114342 2.041051 0.697275 6 7 0 1.541055 -1.028287 0.241959 7 7 0 -1.823946 2.732780 -0.429211 8 7 0 -3.466223 3.759426 0.714486 9 7 0 8.629812 0.991787 -1.645811 10 6 0 -1.554005 -0.222502 -0.148056 11 6 0 -0.891254 -1.574426 0.258626 12 6 0 -1.417107 0.803481 1.000074 13 6 0 -3.033842 -0.459025 -0.479764 14 6 0 -0.807065 -2.534091 -0.932210 15 6 0 0.474438 -1.399999 0.874066 16 6 0 -3.958614 -0.880206 0.471244 17 6 0 -3.520150 -0.263892 -1.771322 18 6 0 2.646800 -0.984813 1.067095 19 6 0 -5.295198 -1.101243 0.199447 20 6 0 -4.854832 -0.472605 -2.096981 21 6 0 -3.095985 2.667827 1.360345 22 6 0 2.403127 -1.339572 2.362627 23 6 0 -5.719288 -0.887641 -1.100513 24 6 0 3.942756 -0.568976 0.499846 25 6 0 -2.662306 3.750477 -0.374512 26 6 0 5.123738 -0.629106 1.248046 27 6 0 4.000768 -0.101238 -0.816947 28 6 0 6.329853 -0.228323 0.701869 29 6 0 5.202478 0.301186 -1.373894 30 6 0 6.374307 0.240232 -0.615015 31 6 0 7.622249 0.655947 -1.185737 32 1 0 -1.536908 -2.014342 1.022445 33 1 0 -0.359603 1.030086 1.143007 34 1 0 -1.830299 0.414698 1.928987 35 1 0 -0.148690 -2.126432 -1.698762 36 1 0 -1.794590 -2.698522 -1.367344 37 1 0 -0.410365 -3.498501 -0.607880 38 1 0 -1.055017 1.212117 -1.357853 39 1 0 -2.820811 0.053034 -2.534424 40 1 0 -5.976132 -1.427359 0.974984 41 1 0 -5.224465 -0.319182 -3.103419 42 1 0 -3.498464 2.302294 2.294190 43 1 0 3.089272 -1.380417 3.194719 44 1 0 -2.688802 4.508216 -1.144555 45 1 0 5.108273 -0.998579 2.266791 46 1 0 3.087382 -0.056797 -1.396412 47 1 0 7.239433 -0.279280 1.288886 48 1 0 5.237969 0.663970 -2.394623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417489 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623908 4.258238 6.295288 0.000000 5 N 5.099312 3.599487 6.180180 2.940301 0.000000 6 N 2.557119 5.302366 8.708735 3.123350 4.794797 7 N 5.968002 4.723351 6.518842 2.786879 1.353436 8 N 7.173861 4.960303 6.370170 4.795899 2.186479 9 N 9.346069 12.807402 15.782531 9.530146 11.046621 10 C 3.869299 2.879879 5.666231 1.408511 2.480370 11 C 2.834292 3.077865 6.358525 2.391915 3.841879 12 C 3.690889 2.944491 6.375037 2.407375 1.452379 13 C 5.021827 2.367145 4.131357 2.419989 2.912264 14 C 3.907874 4.089897 6.386866 2.813939 5.029524 15 C 1.747038 4.122787 7.828881 3.029316 4.309740 16 C 5.222602 1.354674 3.584980 3.732063 3.462105 17 C 6.261438 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228466 9.968432 4.402185 5.653414 19 C 6.520803 2.334647 2.342973 4.864077 4.498854 20 C 7.398282 4.104930 2.352436 4.137921 4.651517 21 C 5.973688 3.806116 6.089249 4.213102 1.340199 22 C 1.716439 5.984311 10.140365 5.146964 5.882987 23 C 7.482399 3.586292 1.341979 4.990851 4.980453 24 C 3.982001 7.607260 11.130016 5.192375 6.598459 25 C 7.103095 5.358707 6.590313 4.030714 2.090724 26 C 4.704289 8.694143 12.429100 6.560133 7.734525 27 C 4.972036 8.028670 11.072771 4.900737 6.654084 28 C 6.077263 9.966068 13.533548 7.478236 8.743827 29 C 6.288566 9.389271 12.294185 6.068316 7.800816 30 C 6.761107 10.281473 13.475473 7.269624 8.776230 31 C 8.190991 11.675582 14.740253 8.497026 10.013264 32 H 2.769559 2.323300 6.055479 3.302971 4.109182 33 H 3.307885 3.873642 7.430312 2.591605 2.073604 34 H 3.421677 2.289599 6.338426 3.353478 2.059810 35 H 4.373715 4.944153 6.947440 2.524714 5.193524 36 H 4.778752 3.913561 5.458863 3.100348 5.179618 37 H 3.806129 4.597456 7.070040 3.842746 5.940842 38 H 5.232137 4.595928 6.388154 0.976243 2.456186 39 H 6.478034 4.487078 4.492565 2.333285 3.859428 40 H 6.916146 2.572587 2.607653 5.834665 5.198116 41 H 8.356035 5.187761 2.591623 4.761095 5.448746 42 H 5.871205 3.439389 6.122865 4.886804 2.129362 43 H 2.452215 6.796229 11.098890 6.191215 6.709789 44 H 8.040907 6.359068 7.080975 4.627119 3.131971 45 H 4.434234 8.668517 12.661859 7.058918 7.991801 46 H 4.900544 7.409750 10.152768 3.966568 5.986854 47 H 6.776526 10.823505 14.525015 8.518322 9.655415 48 H 7.110701 9.865534 12.416067 6.217368 8.093989 6 7 8 9 10 6 N 0.000000 7 N 5.091103 0.000000 8 N 6.943941 2.249249 0.000000 9 N 7.608866 10.667344 12.631108 0.000000 10 C 3.221924 2.980874 4.500701 10.364743 0.000000 11 C 2.492925 4.460388 5.940392 10.043059 1.559592 12 C 3.561016 2.435276 3.608053 10.391186 1.545828 13 C 4.666329 3.413798 4.405510 11.811238 1.534891 14 C 3.026514 5.387669 7.027879 10.099291 2.552696 15 C 1.294373 4.905197 6.494147 8.864567 2.558479 16 C 5.506438 4.292003 4.672023 12.901734 2.568706 17 C 5.500309 3.695729 4.729613 12.215321 2.549987 18 C 1.380366 6.003915 7.746043 6.860265 4.438972 19 C 6.836775 5.210041 5.218862 14.201819 3.858688 20 C 6.832774 4.716165 5.267131 13.571427 3.841395 21 C 6.034417 2.196545 1.321286 12.220490 3.606519 22 C 2.310259 6.499735 7.947668 7.763659 4.817704 23 C 7.384754 5.360203 5.474098 14.481928 4.324253 24 C 2.458788 6.709664 8.583362 5.385937 5.545647 25 C 6.394127 1.319677 1.353617 11.693524 4.130881 26 C 3.742615 7.898467 9.660814 4.826412 6.834228 27 C 2.833882 6.489167 8.544353 4.828019 5.596215 28 C 4.876889 8.748252 10.576644 3.505721 7.929541 29 C 4.217167 7.495046 9.563845 3.506777 6.886726 30 C 5.069898 8.570803 10.535099 2.591270 7.955520 31 C 6.469612 9.701349 11.670332 1.157428 9.276427 32 H 3.324954 4.972410 6.095366 10.932456 2.140340 33 H 2.943007 2.741411 4.157405 9.412149 2.159262 34 H 4.036620 3.306757 3.916435 11.069152 2.190084 35 H 2.797778 5.294353 7.174476 9.316018 2.829231 36 H 4.062766 5.511804 6.988094 11.061830 2.770418 37 H 3.260709 6.392104 7.985263 10.147156 3.500217 38 H 3.783966 1.940629 4.073976 9.691614 1.941837 39 H 5.282370 3.550590 4.970846 11.523352 2.715781 40 H 7.563378 6.043109 5.768036 15.035106 4.718909 41 H 7.580676 5.294278 5.856864 13.992292 4.713364 42 H 6.379747 3.225871 2.149358 12.819365 4.014982 43 H 3.352576 7.361452 8.691608 7.730179 5.837374 44 H 7.104011 2.100444 2.149675 11.862864 4.965931 45 H 4.101935 8.321485 9.928254 5.627721 7.128795 46 H 2.453401 5.730476 7.872051 5.646261 4.809191 47 H 5.841967 9.704082 11.456533 3.487292 8.910251 48 H 4.845871 7.616657 9.747377 3.488952 7.208592 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077197 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825869 4.481562 17 C 3.570614 3.639054 1.393805 3.635758 4.923977 18 C 3.676832 4.440476 5.910915 4.280965 2.220089 19 C 4.429687 4.394152 2.446938 4.845311 5.816620 20 C 4.740553 4.799802 2.435483 4.689438 6.171572 21 C 4.906255 2.534603 3.628646 6.128206 5.434298 22 C 3.915983 4.587310 6.197998 4.752700 2.437069 23 C 5.062494 5.077511 2.789383 5.183537 6.521021 24 C 4.943356 5.555358 7.045896 5.336034 3.586066 25 C 5.647308 3.482068 4.227177 6.576377 6.158369 26 C 6.168688 6.700481 8.340285 6.599765 4.727592 27 C 5.221017 5.785625 7.051769 5.389556 4.120838 28 C 7.358862 7.821057 9.440777 7.676091 5.973974 29 C 6.581536 7.050315 8.319517 6.659466 5.504700 30 C 7.539536 7.976960 9.435068 7.705166 6.302077 31 C 8.918547 9.301048 10.737497 9.016316 7.717571 32 H 1.092618 2.820457 2.629915 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148506 2.583266 34 H 2.761979 1.088466 2.830899 4.234243 3.117338 35 H 2.165059 4.180548 3.548281 1.089608 2.745076 36 H 2.173335 4.243958 2.709038 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778455 3.760830 39 H 3.764697 3.876368 2.128195 3.649038 4.958606 40 H 5.137196 5.075626 3.422139 5.619742 6.451417 41 H 5.626340 5.709203 3.420811 5.397536 7.033211 42 H 5.096079 2.872842 3.941520 6.406551 5.613170 43 H 4.950037 5.467479 7.200230 5.791714 3.496165 44 H 6.496047 4.465614 5.023394 7.292469 6.999137 45 H 6.352846 6.887130 8.609803 6.898016 4.855228 46 H 4.568576 5.174325 6.202532 4.638877 3.713050 47 H 8.297404 8.728772 10.425959 8.646593 6.869734 48 H 7.043971 7.472180 8.564500 6.993474 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633059 6.826976 0.000000 19 C 1.381734 2.781346 7.990101 0.000000 20 C 2.750477 1.389601 8.157709 2.421299 0.000000 21 C 3.758081 4.310711 6.812294 4.515542 4.990888 22 C 6.652826 7.302865 1.365150 8.000023 8.562576 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907549 7.806808 1.474515 9.258151 9.173350 25 C 4.882514 4.336143 7.258637 5.549841 5.060483 26 C 9.118968 9.163338 2.508883 10.482209 10.525471 27 C 8.100493 7.582974 2.482649 9.404683 8.955336 28 C 10.311677 10.155811 3.777638 11.668601 11.532147 29 C 9.419439 8.749943 3.760813 10.707167 10.112917 30 C 10.450100 9.974541 4.269020 11.774559 11.348917 31 C 11.799226 11.195628 5.702845 13.109802 12.561113 32 H 2.730338 3.847396 4.308751 3.954216 4.807951 33 H 4.129571 4.489626 3.619951 5.458293 5.741313 34 H 2.886436 4.124120 4.769267 4.158715 5.113074 35 H 4.558237 3.852409 4.094878 5.580390 5.004147 36 H 3.371895 3.011341 5.346890 4.154563 3.853849 37 H 4.539829 4.635413 4.297723 5.500929 5.579136 38 H 4.019239 2.902833 4.940680 5.075032 4.221752 39 H 3.346577 1.082517 6.628939 3.863807 2.145902 40 H 2.150235 3.863638 8.634772 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696373 4.807720 7.076377 4.381810 5.368629 43 H 7.572332 8.342221 2.208862 8.907802 9.588274 44 H 5.767003 4.884362 7.970785 6.329745 5.514289 45 H 9.243724 9.554883 2.738304 10.607387 10.889564 46 H 7.335679 6.621398 2.669118 8.596818 7.983887 47 H 11.243927 11.186319 4.651801 12.608707 12.560761 48 H 9.755758 8.829161 4.627757 10.990577 10.160956 21 22 23 24 25 21 C 0.000000 22 C 6.877794 0.000000 23 C 5.057558 8.841448 0.000000 24 C 7.794949 2.536578 9.798867 0.000000 25 C 2.090439 7.684994 5.602174 7.940341 0.000000 26 C 8.856987 3.024694 11.097467 1.399334 9.079423 27 C 7.922892 3.767707 9.755938 1.398602 7.708957 28 C 9.882697 4.405924 12.201028 2.419729 9.891833 29 C 9.052157 4.948741 10.989678 2.419708 8.645878 30 C 9.974050 5.208876 12.155773 2.794668 9.697424 31 C 11.198693 6.619079 13.430805 4.228510 10.770621 32 H 4.946474 4.216074 4.823765 5.691126 6.037478 33 H 3.196438 3.838676 6.118600 4.634755 3.873736 34 H 2.646111 4.602978 5.098842 6.028120 4.138328 35 H 6.405435 4.860638 5.737949 4.898927 6.527630 36 H 6.158865 5.777565 4.330559 6.398321 6.582418 37 H 7.007857 4.626081 5.936661 5.362727 7.594299 38 H 3.697734 5.684351 5.121584 5.621484 3.161267 39 H 4.699158 7.294517 3.367809 7.439054 4.285023 40 H 5.021384 8.493836 2.159851 9.967292 6.293851 41 H 5.777356 9.439228 2.140006 9.853114 5.529351 42 H 1.080589 6.935175 5.160596 8.175306 3.149344 43 H 7.616470 1.079278 9.812368 2.940954 8.493888 44 H 3.134861 8.510270 6.188784 8.512315 1.080665 45 H 9.031833 2.728236 11.339625 2.159880 9.482188 46 H 7.297760 4.030395 8.850722 2.142379 6.971264 47 H 10.747623 5.066260 13.191201 3.402144 10.818977 48 H 9.357885 5.889137 11.141978 3.402306 8.719043 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806906 6.140780 8.073324 7.518207 8.387592 33 H 5.729832 4.912652 6.821072 6.148401 7.004288 34 H 7.064831 6.465886 8.276918 7.770577 8.591736 35 H 6.222874 4.700746 7.165010 5.885055 7.023183 36 H 7.680235 6.374559 8.740143 7.612966 8.713963 37 H 6.504166 5.571642 7.605264 6.821173 7.746609 38 H 6.953979 5.251518 7.800874 6.323472 7.529357 39 H 8.825431 7.036154 9.710170 8.110584 9.395177 40 H 11.131885 10.222922 12.367277 11.552767 12.563530 41 H 11.230165 9.506859 12.165144 10.587599 11.875883 42 H 9.166782 8.467268 10.273039 9.652237 10.497008 43 H 2.914285 4.308200 4.247704 5.307133 5.285076 44 H 9.651549 8.130482 10.352788 8.945614 10.031751 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323040 3.266362 0.000000 34 H 9.955419 2.609240 1.777474 0.000000 35 H 8.269966 3.056907 4.252498 4.737691 0.000000 36 H 9.998115 2.499119 4.718428 4.534226 1.773728 37 H 9.061802 2.475841 4.855541 4.874939 1.772307 38 H 8.696775 4.038326 2.602121 3.469907 3.476141 39 H 10.547036 4.309730 4.531629 4.586278 3.548046 40 H 13.925690 4.478115 6.132916 4.635863 6.449550 41 H 13.025607 5.787435 6.596934 6.114250 5.568007 42 H 11.768203 4.909010 3.577175 2.545420 6.839463 43 H 6.624429 5.149968 4.681323 5.387643 5.914989 44 H 11.007245 6.968968 4.770272 5.190431 7.125859 45 H 4.580118 6.836563 5.939363 7.089093 6.680818 46 H 4.595369 5.573769 4.417201 5.955180 3.853176 47 H 2.673005 8.950173 7.712397 9.118738 8.180610 48 H 2.673250 8.046655 6.631869 8.289521 6.106280 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979969 4.813310 0.000000 39 H 3.160105 4.704809 2.417813 0.000000 40 H 4.958593 6.145962 6.051969 4.946065 0.000000 41 H 4.520980 6.285805 4.772439 2.497970 4.292602 42 H 6.427921 7.183842 4.527288 5.369720 4.667917 43 H 6.811896 5.585114 6.679991 8.355055 9.333326 44 H 7.265419 8.341871 3.684972 4.668812 7.108448 45 H 7.984125 6.705871 7.484074 9.328875 11.167660 46 H 5.550964 4.970044 4.332563 6.017796 9.468328 47 H 9.722236 8.513549 8.833312 10.767388 13.269053 48 H 7.862477 7.240324 6.401330 8.083113 11.894703 41 42 43 44 45 41 H 0.000000 42 H 6.243829 0.000000 43 H 10.483844 7.600761 0.000000 44 H 5.794006 4.164927 9.321558 0.000000 45 H 11.664742 9.218049 2.254599 10.136885 0.000000 46 H 8.489376 7.909439 4.778123 7.366619 4.288357 47 H 13.215245 11.089526 4.697717 11.287675 2.452659 48 H 10.532402 10.049594 6.327493 8.898011 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747191 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4851965711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1624 970. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000582 -0.000002654 -0.000001887 2 9 0.000000362 -0.000002023 -0.000000386 3 9 -0.000000196 0.000001190 0.000000337 4 8 -0.000000288 0.000001291 0.000000522 5 7 0.000000162 -0.000000896 0.000002672 6 7 0.000000140 -0.000000201 -0.000001358 7 7 -0.000000255 0.000000375 0.000003425 8 7 -0.000000051 -0.000000812 0.000004735 9 7 -0.000000358 0.000002088 -0.000000575 10 6 -0.000000019 0.000000152 0.000000190 11 6 0.000000173 -0.000000451 -0.000001397 12 6 0.000000110 -0.000001077 0.000001240 13 6 -0.000000034 0.000000355 0.000000177 14 6 -0.000000088 0.000000959 -0.000002445 15 6 0.000000160 -0.000000982 -0.000001450 16 6 0.000000092 -0.000000704 -0.000000014 17 6 -0.000000354 0.000001717 0.000000481 18 6 0.000000239 -0.000001029 -0.000001472 19 6 0.000000123 -0.000000446 0.000000006 20 6 -0.000000380 0.000002021 0.000000568 21 6 0.000000174 -0.000001665 0.000003561 22 6 0.000000541 -0.000002464 -0.000001839 23 6 -0.000000236 0.000000919 0.000000227 24 6 0.000000113 -0.000000390 -0.000001307 25 6 -0.000000197 0.000000262 0.000004608 26 6 0.000000258 -0.000001157 -0.000001578 27 6 -0.000000161 0.000001007 -0.000000781 28 6 0.000000191 -0.000000529 -0.000001350 29 6 -0.000000353 0.000001663 -0.000000653 30 6 -0.000000165 0.000000878 -0.000000904 31 6 -0.000000211 0.000001557 -0.000000713 32 1 0.000000293 -0.000001172 -0.000001771 33 1 0.000000187 -0.000001267 0.000001260 34 1 0.000000391 -0.000002123 0.000000881 35 1 -0.000000247 0.000001782 -0.000002153 36 1 -0.000000163 0.000001368 -0.000002427 37 1 0.000000015 0.000000617 -0.000003548 38 1 -0.000000330 0.000001349 0.000001618 39 1 -0.000000498 0.000002573 0.000000716 40 1 0.000000237 -0.000001300 -0.000000247 41 1 -0.000000607 0.000003074 0.000000791 42 1 0.000000362 -0.000002616 0.000003270 43 1 0.000000689 -0.000003312 -0.000001996 44 1 -0.000000406 0.000001084 0.000005439 45 1 0.000000490 -0.000002255 -0.000002008 46 1 -0.000000266 0.000001602 -0.000000573 47 1 0.000000272 -0.000001113 -0.000001655 48 1 -0.000000494 0.000002755 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005439 RMS 0.000001479 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 0.000000025 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 67 DE= -2.73D-11 DEPred=-2.38D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00101 0.00279 0.00285 0.00380 0.00538 Eigenvalues --- 0.00667 0.01011 0.01272 0.01526 0.01585 Eigenvalues --- 0.01825 0.01845 0.02029 0.02114 0.02122 Eigenvalues --- 0.02173 0.02184 0.02201 0.02212 0.02222 Eigenvalues --- 0.02227 0.02236 0.02245 0.02265 0.02276 Eigenvalues --- 0.02283 0.02305 0.02313 0.02329 0.02504 Eigenvalues --- 0.02533 0.02601 0.02880 0.02944 0.03938 Eigenvalues --- 0.04928 0.04988 0.05428 0.05584 0.05673 Eigenvalues --- 0.05727 0.05871 0.06335 0.06679 0.07323 Eigenvalues --- 0.07546 0.08151 0.08474 0.09378 0.12485 Eigenvalues --- 0.14592 0.14952 0.15524 0.15974 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16015 Eigenvalues --- 0.16038 0.16074 0.16135 0.16766 0.16963 Eigenvalues --- 0.17806 0.19143 0.20569 0.21841 0.22130 Eigenvalues --- 0.22653 0.22989 0.23109 0.23857 0.24054 Eigenvalues --- 0.24131 0.24567 0.24829 0.24902 0.25014 Eigenvalues --- 0.25161 0.25842 0.26200 0.26786 0.27261 Eigenvalues --- 0.27452 0.28638 0.29514 0.30086 0.31469 Eigenvalues --- 0.32156 0.32637 0.33647 0.34568 0.34654 Eigenvalues --- 0.34756 0.34806 0.34885 0.34975 0.35170 Eigenvalues --- 0.35515 0.35540 0.35573 0.35593 0.35631 Eigenvalues --- 0.35701 0.35755 0.35802 0.35978 0.36204 Eigenvalues --- 0.36305 0.40481 0.42200 0.42793 0.42894 Eigenvalues --- 0.43283 0.43464 0.44926 0.46258 0.46468 Eigenvalues --- 0.46798 0.47114 0.47494 0.47934 0.48144 Eigenvalues --- 0.48375 0.49276 0.49958 0.50483 0.52293 Eigenvalues --- 0.53022 0.53357 0.55308 0.56404 0.61387 Eigenvalues --- 0.63400 0.67127 1.29640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.25047467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64173 0.35827 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 -0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 -0.00000 0.00000 0.00000 2.53261 R10 2.44601 0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 -0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 -0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 0.00000 -0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 -0.00000 0.00000 -0.00000 2.04820 R51 2.70957 0.00000 -0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 -0.00000 -0.00000 0.00000 0.00000 1.87882 A3 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 -0.00000 0.00000 0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 -0.00000 -0.00000 0.00000 0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 -0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 -0.00000 0.00000 0.00000 1.87239 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A14 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 -0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 0.00000 -0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 -0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 -0.00000 -0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 -0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 0.00000 -0.00000 0.00000 0.00000 1.94246 A26 1.90748 -0.00000 -0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 -0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 -0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 -0.00000 0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 -0.00000 -0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 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D115 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.194614D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747310 -1.743805 2.565079 2 9 0 -3.543926 -1.092386 1.743308 3 9 0 -7.012249 -1.094063 -1.394683 4 8 0 -0.864930 0.257843 -1.278688 5 7 0 -2.114356 2.041057 0.697280 6 7 0 1.541058 -1.028280 0.241968 7 7 0 -1.823944 2.732792 -0.429198 8 7 0 -3.466261 3.759413 0.714465 9 7 0 8.629815 0.991761 -1.645835 10 6 0 -1.554004 -0.222495 -0.148044 11 6 0 -0.891251 -1.574416 0.258644 12 6 0 -1.417118 0.803490 1.000086 13 6 0 -3.033838 -0.459024 -0.479762 14 6 0 -0.807062 -2.534086 -0.932188 15 6 0 0.474441 -1.399984 0.874081 16 6 0 -3.958615 -0.880207 0.471240 17 6 0 -3.520137 -0.263894 -1.771324 18 6 0 2.646805 -0.984804 1.067100 19 6 0 -5.295197 -1.101250 0.199433 20 6 0 -4.854816 -0.472613 -2.096992 21 6 0 -3.096023 2.667818 1.360329 22 6 0 2.403135 -1.339552 2.362635 23 6 0 -5.719277 -0.887651 -1.100531 24 6 0 3.942761 -0.568976 0.499844 25 6 0 -2.662319 3.750478 -0.374514 26 6 0 5.123752 -0.629150 1.248025 27 6 0 4.000763 -0.101201 -0.816936 28 6 0 6.329867 -0.228374 0.701843 29 6 0 5.202472 0.301216 -1.373889 30 6 0 6.374310 0.240219 -0.615028 31 6 0 7.622253 0.655927 -1.185756 32 1 0 -1.536904 -2.014329 1.022466 33 1 0 -0.359616 1.030100 1.143025 34 1 0 -1.830314 0.414707 1.928997 35 1 0 -0.148692 -2.126428 -1.698744 36 1 0 -1.794588 -2.698524 -1.367317 37 1 0 -0.410356 -3.498493 -0.607855 38 1 0 -1.055011 1.212126 -1.357837 39 1 0 -2.820794 0.053036 -2.534421 40 1 0 -5.976135 -1.427368 0.974965 41 1 0 -5.224442 -0.319192 -3.103434 42 1 0 -3.498518 2.302275 2.294164 43 1 0 3.089282 -1.380391 3.194727 44 1 0 -2.688807 4.508219 -1.144556 45 1 0 5.108294 -0.998656 2.266759 46 1 0 3.087369 -0.056727 -1.396387 47 1 0 7.239455 -0.279366 1.288845 48 1 0 5.237955 0.664029 -2.394608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417506 0.000000 3 F 8.735710 4.677205 0.000000 4 O 4.623900 4.258238 6.295287 0.000000 5 N 5.099311 3.599487 6.180181 2.940300 0.000000 6 N 2.557119 5.302376 8.708732 3.123345 4.794808 7 N 5.967994 4.723357 6.518856 2.786883 1.353436 8 N 7.173866 4.960292 6.370147 4.795891 2.186479 9 N 9.346069 12.807417 15.782519 9.530142 11.046647 10 C 3.869298 2.879880 5.666231 1.408511 2.480369 11 C 2.834293 3.077867 6.358525 2.391915 3.841879 12 C 3.690888 2.944492 6.375039 2.407375 1.452379 13 C 5.021832 2.367145 4.131357 2.419988 2.912263 14 C 3.907876 4.089890 6.386854 2.813944 5.029524 15 C 1.747039 4.122796 7.828883 3.029310 4.309744 16 C 5.222614 1.354675 3.584980 3.732063 3.462105 17 C 6.261440 3.611038 3.609139 2.750459 3.658281 18 C 2.535371 6.228482 9.968432 4.402179 5.653429 19 C 6.520817 2.334647 2.342973 4.864077 4.498855 20 C 7.398287 4.104930 2.352436 4.137920 4.651517 21 C 5.973695 3.806103 6.089225 4.213094 1.340199 22 C 1.716439 5.984330 10.140373 5.146956 5.882997 23 C 7.482409 3.586292 1.341979 4.990850 4.980453 24 C 3.982000 7.607276 11.130013 5.192369 6.598478 25 C 7.103092 5.358706 6.590312 4.030712 2.090724 26 C 4.704289 8.694167 12.429102 6.560133 7.734567 27 C 4.972035 8.028675 11.072759 4.900723 6.654081 28 C 6.077263 9.966091 13.533547 7.478236 8.743869 29 C 6.288565 9.389277 12.294171 6.068304 7.800818 30 C 6.761107 10.281488 13.475465 7.269619 8.776253 31 C 8.190990 11.675597 14.740243 8.497022 10.013289 32 H 2.769561 2.323302 6.055485 3.302972 4.109179 33 H 3.307880 3.873644 7.430313 2.591604 2.073604 34 H 3.421683 2.289602 6.338429 3.353478 2.059810 35 H 4.373718 4.944146 6.947420 2.524716 5.193524 36 H 4.778753 3.913547 5.458848 3.100359 5.179618 37 H 3.806131 4.597453 7.070033 3.842748 5.940842 38 H 5.232127 4.595929 6.388156 0.976243 2.456185 39 H 6.478032 4.487078 4.492565 2.333284 3.859426 40 H 6.916162 2.572587 2.607653 5.834664 5.198117 41 H 8.356038 5.187761 2.591623 4.761093 5.448746 42 H 5.871219 3.439364 6.122827 4.886795 2.129362 43 H 2.452216 6.796250 11.098900 6.191206 6.709798 44 H 8.040901 6.359069 7.080980 4.627118 3.131971 45 H 4.434234 8.668547 12.661865 7.058923 7.991858 46 H 4.900543 7.409746 10.152751 3.966544 5.986825 47 H 6.776526 10.823532 14.525017 8.518326 9.655469 48 H 7.110700 9.865535 12.416048 6.217352 8.093976 6 7 8 9 10 6 N 0.000000 7 N 5.091107 0.000000 8 N 6.943954 2.249249 0.000000 9 N 7.608866 10.667356 12.631151 0.000000 10 C 3.221926 2.980879 4.500693 10.364747 0.000000 11 C 2.492924 4.460391 5.940386 10.043058 1.559592 12 C 3.561029 2.435276 3.608053 10.391208 1.545828 13 C 4.666328 3.413808 4.405494 11.811236 1.534891 14 C 3.026510 5.387676 7.027868 10.099284 2.552696 15 C 1.294373 4.905196 6.494150 8.864567 2.558478 16 C 5.506441 4.292013 4.672007 12.901738 2.568706 17 C 5.500302 3.695741 4.729593 12.215308 2.549987 18 C 1.380366 6.003918 7.746065 6.860265 4.438974 19 C 6.836777 5.210053 5.218842 14.201819 3.858688 20 C 6.832767 4.716179 5.267108 13.571411 3.841395 21 C 6.034433 2.196545 1.321286 12.220534 3.606510 22 C 2.310259 6.499733 7.947687 7.763659 4.817705 23 C 7.384751 5.360216 5.474076 14.481920 4.324253 24 C 2.458788 6.709671 8.583392 5.385937 5.545650 25 C 6.394134 1.319677 1.353617 11.693548 4.130879 26 C 3.742613 7.898495 9.660874 4.826412 6.834238 27 C 2.833884 6.489150 8.544353 4.828019 5.596210 28 C 4.876887 8.748280 10.576707 3.505721 7.929551 29 C 4.217168 7.495034 9.563853 3.506777 6.886722 30 C 5.069898 8.570813 10.535137 2.591270 7.955523 31 C 6.469612 9.701360 11.670373 1.157428 9.276431 32 H 3.324954 4.972412 6.095358 10.932455 2.140340 33 H 2.943024 2.741405 4.157410 9.412177 2.159262 34 H 4.036636 3.306757 3.916435 11.069179 2.190085 35 H 2.797776 5.294359 7.174466 9.316013 2.829229 36 H 4.062764 5.511817 6.988080 11.061825 2.770421 37 H 3.260701 6.392109 7.985254 10.147142 3.500217 38 H 3.783962 1.940633 4.073970 9.691613 1.941837 39 H 5.282360 3.550601 4.970827 11.523334 2.715781 40 H 7.563382 6.043119 5.768017 15.035111 4.718909 41 H 7.580666 5.294292 5.856840 13.992270 4.713363 42 H 6.379768 3.225871 2.149358 12.819420 4.014969 43 H 3.352576 7.361446 8.691629 7.730178 5.837375 44 H 7.104015 2.100445 2.149675 11.862882 4.965931 45 H 4.101930 8.321527 9.928335 5.627722 7.128809 46 H 2.453406 5.730434 7.872019 5.646261 4.809177 47 H 5.841965 9.704121 11.456614 3.487293 8.910264 48 H 4.845874 7.616629 9.747364 3.488951 7.208584 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904519 3.077191 0.000000 15 C 1.508080 2.906746 3.876380 2.488181 0.000000 16 C 3.152117 3.094144 1.391766 3.825861 4.481567 17 C 3.570613 3.639054 1.393806 3.635753 4.923975 18 C 3.676831 4.440491 5.910917 4.280961 2.220089 19 C 4.429688 4.394153 2.446938 4.845301 5.816625 20 C 4.740552 4.799802 2.435483 4.689430 6.171570 21 C 4.906249 2.534603 3.628628 6.128195 5.434304 22 C 3.915983 4.587320 6.198002 4.752698 2.437069 23 C 5.062493 5.077512 2.789384 5.183526 6.521022 24 C 4.943356 5.555376 7.045896 5.336028 3.586066 25 C 5.647306 3.482067 4.227175 6.576376 6.158369 26 C 6.168685 6.700516 8.340292 6.599748 4.727590 27 C 5.221019 5.785626 7.051761 5.389563 4.120839 28 C 7.358859 7.821091 9.440782 7.676075 5.973973 29 C 6.581537 7.050320 8.319509 6.659470 5.504700 30 C 7.539535 7.976981 9.435067 7.705159 6.302076 31 C 8.918547 9.301070 10.737496 9.016310 7.717571 32 H 1.092618 2.820453 2.629920 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148510 2.583271 34 H 2.761980 1.088466 2.830901 4.234242 3.117347 35 H 2.165059 4.180551 3.548270 1.089608 2.745077 36 H 2.173335 4.243959 2.709032 1.091597 3.443627 37 H 2.164290 4.701712 4.017143 1.092084 2.717120 38 H 3.225623 2.420311 2.734869 3.778460 3.760825 39 H 3.764697 3.876368 2.128195 3.649036 4.958601 40 H 5.137196 5.075628 3.422139 5.619730 6.451423 41 H 5.626339 5.709204 3.420811 5.397528 7.033207 42 H 5.096069 2.872843 3.941493 6.406534 5.613178 43 H 4.950038 5.467487 7.200235 5.791713 3.496165 44 H 6.496048 4.465614 5.023395 7.292471 6.999136 45 H 6.352840 6.887176 8.609814 6.897989 4.855225 46 H 4.568580 5.174307 6.202517 4.638899 3.713052 47 H 8.297401 8.728815 10.425967 8.646571 6.869732 48 H 7.043973 7.472175 8.564487 6.993486 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633067 6.826972 0.000000 19 C 1.381734 2.781346 7.990107 0.000000 20 C 2.750477 1.389601 8.157704 2.421299 0.000000 21 C 3.758062 4.310691 6.812320 4.515520 4.990865 22 C 6.652838 7.302864 1.365149 8.000035 8.562577 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907555 7.806800 1.474515 9.258155 9.173342 25 C 4.882513 4.336140 7.258646 5.549841 5.060481 26 C 9.118981 9.163335 2.508882 10.482220 10.525467 27 C 8.100490 7.582958 2.482649 9.404678 8.955320 28 C 10.311689 10.155806 3.777637 11.668610 11.532141 29 C 9.419437 8.749927 3.760812 10.707162 10.112899 30 C 10.450105 9.974530 4.269020 11.774561 11.348904 31 C 11.799231 11.195616 5.702845 13.109803 12.561099 32 H 2.730342 3.847402 4.308751 3.954221 4.807957 33 H 4.129572 4.489626 3.619968 5.458295 5.741313 34 H 2.886439 4.124121 4.769287 4.158718 5.113076 35 H 4.558224 3.852394 4.094876 5.580374 5.004129 36 H 3.371881 3.011340 5.346887 4.154546 3.853842 37 H 4.539824 4.635410 4.297714 5.500923 5.579131 38 H 4.019241 2.902835 4.940675 5.075034 4.221754 39 H 3.346577 1.082517 6.628929 3.863807 2.145902 40 H 2.150235 3.863638 8.634781 1.082349 3.406734 41 H 3.833451 2.163846 8.932688 3.394930 1.083091 42 H 3.696341 4.807690 7.076410 4.381774 5.368594 43 H 7.572346 8.342221 2.208861 8.907817 9.588276 44 H 5.767005 4.884364 7.970790 6.329749 5.514292 45 H 9.243742 9.554885 2.738303 10.607403 10.889564 46 H 7.335669 6.621377 2.669118 8.596806 7.983865 47 H 11.243944 11.186317 4.651800 12.608720 12.560757 48 H 9.755750 8.829140 4.627757 10.990567 10.160933 21 22 23 24 25 21 C 0.000000 22 C 6.877817 0.000000 23 C 5.057535 8.841455 0.000000 24 C 7.794982 2.536577 9.798864 0.000000 25 C 2.090439 7.685000 5.602173 7.940357 0.000000 26 C 8.857048 3.024695 11.097469 1.399334 9.079465 27 C 7.922898 3.767705 9.755927 1.398602 7.708944 28 C 9.882759 4.405925 12.201028 2.419729 9.891876 29 C 9.052169 4.948740 10.989665 2.419707 8.645872 30 C 9.974090 5.208876 12.155767 2.794668 9.697445 31 C 11.198736 6.619079 13.430798 4.228510 10.770644 32 H 4.946464 4.216075 4.823771 5.691125 6.037476 33 H 3.196445 3.838684 6.118601 4.634778 3.873735 34 H 2.646112 4.602995 5.098845 6.028143 4.138328 35 H 6.405426 4.860638 5.737930 4.898923 6.527628 36 H 6.158848 5.777563 4.330545 6.398316 6.582420 37 H 7.007848 4.626075 5.936655 5.362714 7.594298 38 H 3.697728 5.684343 5.121586 5.621480 3.161265 39 H 4.699140 7.294511 3.367809 7.439041 4.285020 40 H 5.021364 8.493851 2.159851 9.967300 6.293851 41 H 5.777333 9.439226 2.140006 9.853102 5.529348 42 H 1.080589 6.935208 5.160558 8.175347 3.149344 43 H 7.616495 1.079278 9.812378 2.940954 8.493892 44 H 3.134861 8.510270 6.188789 8.512324 1.080665 45 H 9.031913 2.728239 11.339633 2.159879 9.482248 46 H 7.297737 4.030393 8.850705 2.142379 6.971222 47 H 10.747702 5.066262 13.191204 3.402144 10.819035 48 H 9.357879 5.889135 11.141961 3.402306 8.719018 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433843 32 H 6.806903 6.140782 8.073322 7.518208 8.387591 33 H 5.729874 4.912656 6.821113 6.148410 7.004315 34 H 7.064870 6.465892 8.276957 7.770587 8.591762 35 H 6.222858 4.700756 7.164996 5.885062 7.023178 36 H 7.680219 6.374566 8.740128 7.612972 8.713958 37 H 6.504135 5.571649 7.605235 6.821176 7.746594 38 H 6.953987 5.251500 7.800882 6.323458 7.529355 39 H 8.825422 7.036133 9.710159 8.110562 9.395161 40 H 11.131900 10.222921 12.367290 11.552765 12.563536 41 H 11.230155 9.506839 12.165132 10.587576 11.875864 42 H 9.166854 8.467282 10.273112 9.652258 10.497058 43 H 2.914288 4.308197 4.247706 5.307129 5.285075 44 H 9.651585 8.130464 10.352825 8.945600 10.031766 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323068 3.266357 0.000000 34 H 9.955445 2.609235 1.777474 0.000000 35 H 8.269961 3.056907 4.252506 4.737692 0.000000 36 H 9.998110 2.499117 4.718432 4.534223 1.773728 37 H 9.061787 2.475842 4.855544 4.874939 1.772307 38 H 8.696775 4.038326 2.602118 3.469906 3.476143 39 H 10.547018 4.309735 4.531628 4.586279 3.548033 40 H 13.925695 4.478119 6.132918 4.635866 6.449534 41 H 13.025587 5.787441 6.596933 6.114252 5.567988 42 H 11.768257 4.908994 3.577186 2.545421 6.839449 43 H 6.624428 5.149970 4.681329 5.387659 5.914990 44 H 11.007262 6.968967 4.770270 5.190431 7.125858 45 H 4.580119 6.836557 5.939417 7.089144 6.680793 46 H 4.595369 5.573773 4.417183 5.955169 3.853203 47 H 2.673005 8.950169 7.712447 9.118785 8.180590 48 H 2.673250 8.046658 6.631866 8.289520 6.106296 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979981 4.813313 0.000000 39 H 3.160112 4.704808 2.417814 0.000000 40 H 4.958574 6.145955 6.051971 4.946065 0.000000 41 H 4.520975 6.285800 4.772441 2.497970 4.292602 42 H 6.427894 7.183827 4.527280 5.369695 4.667880 43 H 6.811895 5.585110 6.679981 8.355049 9.333345 44 H 7.265425 8.341872 3.684971 4.668812 7.108452 45 H 7.984100 6.705825 7.484089 9.328870 11.167681 46 H 5.550986 4.970072 4.332527 6.017770 9.468319 47 H 9.722215 8.513511 8.833326 10.767379 13.269071 48 H 7.862491 7.240339 6.401307 8.083087 11.894695 41 42 43 44 45 41 H 0.000000 42 H 6.243794 0.000000 43 H 10.483843 7.600800 0.000000 44 H 5.794009 4.164927 9.321557 0.000000 45 H 11.664736 9.218141 2.254608 10.136939 0.000000 46 H 8.489351 7.909423 4.778118 7.366571 4.288357 47 H 13.215234 11.089617 4.697720 11.287728 2.452660 48 H 10.532374 10.049597 6.327488 8.897977 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747191 0.0627365 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4850063372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000001 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1626 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3075 1961. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000507 -0.000002831 -0.000001971 2 9 0.000000403 -0.000001990 -0.000000451 3 9 -0.000000206 0.000001186 0.000000352 4 8 -0.000000212 0.000001237 0.000000477 5 7 -0.000000088 -0.000001135 0.000002996 6 7 0.000000229 -0.000000151 -0.000001280 7 7 -0.000000021 0.000000377 0.000002717 8 7 0.000000329 -0.000001106 0.000004815 9 7 -0.000000194 0.000002159 -0.000000622 10 6 0.000000032 0.000000068 0.000000121 11 6 0.000000045 -0.000000288 -0.000001361 12 6 0.000000234 -0.000001317 0.000001212 13 6 -0.000000092 0.000000446 0.000000132 14 6 -0.000000025 0.000000896 -0.000002549 15 6 0.000000403 -0.000000949 -0.000001379 16 6 -0.000000085 -0.000000782 0.000000214 17 6 -0.000000398 0.000001732 0.000000443 18 6 -0.000000161 -0.000001167 -0.000001808 19 6 0.000000250 -0.000000418 0.000000054 20 6 -0.000000487 0.000002003 0.000000623 21 6 -0.000000020 -0.000001188 0.000003599 22 6 0.000000596 -0.000002389 -0.000001597 23 6 -0.000000152 0.000000990 0.000000091 24 6 0.000000210 -0.000000375 -0.000001242 25 6 -0.000000619 0.000000419 0.000004974 26 6 0.000000450 -0.000001131 -0.000001516 27 6 -0.000000147 0.000001052 -0.000001007 28 6 0.000000128 -0.000000442 -0.000001454 29 6 -0.000000039 0.000001607 -0.000000512 30 6 -0.000000021 0.000000989 -0.000001103 31 6 -0.000000811 0.000001345 -0.000000479 32 1 0.000000275 -0.000001159 -0.000001756 33 1 0.000000213 -0.000001205 0.000001284 34 1 0.000000322 -0.000002202 0.000000930 35 1 -0.000000257 0.000001792 -0.000002121 36 1 -0.000000141 0.000001382 -0.000002403 37 1 -0.000000010 0.000000646 -0.000003529 38 1 -0.000000301 0.000001432 0.000001638 39 1 -0.000000465 0.000002544 0.000000725 40 1 0.000000236 -0.000001304 -0.000000254 41 1 -0.000000610 0.000003079 0.000000790 42 1 0.000000442 -0.000002570 0.000003175 43 1 0.000000716 -0.000003278 -0.000001970 44 1 -0.000000352 0.000001019 0.000005406 45 1 0.000000458 -0.000002170 -0.000001983 46 1 -0.000000267 0.000001515 -0.000000574 47 1 0.000000230 -0.000001042 -0.000001615 48 1 -0.000000530 0.000002673 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005406 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000126 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 68 DE= 1.46D-11 DEPred=-2.19D-12 R=-6.63D+00 Trust test=-6.63D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00065 0.00293 0.00332 0.00373 0.00545 Eigenvalues --- 0.00701 0.01009 0.01295 0.01522 0.01593 Eigenvalues --- 0.01835 0.01860 0.02040 0.02116 0.02125 Eigenvalues --- 0.02173 0.02186 0.02203 0.02216 0.02223 Eigenvalues --- 0.02228 0.02236 0.02244 0.02266 0.02277 Eigenvalues --- 0.02295 0.02311 0.02313 0.02331 0.02507 Eigenvalues --- 0.02534 0.02685 0.02884 0.02966 0.03952 Eigenvalues --- 0.04911 0.04948 0.05426 0.05587 0.05681 Eigenvalues --- 0.05750 0.05856 0.06341 0.06678 0.07341 Eigenvalues --- 0.07587 0.08213 0.08458 0.09369 0.12475 Eigenvalues --- 0.14645 0.14901 0.15345 0.15980 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16010 0.16013 Eigenvalues --- 0.16045 0.16088 0.16137 0.16750 0.17016 Eigenvalues --- 0.17933 0.18846 0.20602 0.21846 0.22129 Eigenvalues --- 0.22655 0.22910 0.23183 0.23925 0.24152 Eigenvalues --- 0.24184 0.24562 0.24829 0.24901 0.25012 Eigenvalues --- 0.25112 0.25861 0.26192 0.26776 0.27274 Eigenvalues --- 0.27667 0.28640 0.29546 0.30381 0.31333 Eigenvalues --- 0.32212 0.32572 0.33962 0.34568 0.34671 Eigenvalues --- 0.34783 0.34808 0.34952 0.35023 0.35184 Eigenvalues --- 0.35514 0.35530 0.35585 0.35611 0.35632 Eigenvalues --- 0.35704 0.35766 0.35806 0.36001 0.36210 Eigenvalues --- 0.36321 0.40599 0.42222 0.42823 0.42889 Eigenvalues --- 0.43274 0.43298 0.44939 0.46257 0.46558 Eigenvalues --- 0.46781 0.47126 0.47526 0.47985 0.48168 Eigenvalues --- 0.48360 0.49325 0.50218 0.50547 0.52400 Eigenvalues --- 0.53096 0.53401 0.55266 0.56408 0.61591 Eigenvalues --- 0.63457 0.66948 1.29713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.02350931D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23973 0.76027 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 -0.00000 0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 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 0.000143 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.368449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747301 -1.743833 2.565062 2 9 0 -3.543915 -1.092385 1.743310 3 9 0 -7.012265 -1.094045 -1.394650 4 8 0 -0.864937 0.257829 -1.278708 5 7 0 -2.114338 2.041051 0.697270 6 7 0 1.541054 -1.028290 0.241958 7 7 0 -1.823945 2.732776 -0.429218 8 7 0 -3.466212 3.759431 0.714485 9 7 0 8.629809 0.991798 -1.645805 10 6 0 -1.554005 -0.222505 -0.148058 11 6 0 -0.891255 -1.574429 0.258625 12 6 0 -1.417104 0.803480 1.000071 13 6 0 -3.033843 -0.459027 -0.479764 14 6 0 -0.807066 -2.534094 -0.932210 15 6 0 0.474437 -1.400002 0.874066 16 6 0 -3.958614 -0.880205 0.471246 17 6 0 -3.520152 -0.263896 -1.771322 18 6 0 2.646799 -0.984815 1.067094 19 6 0 -5.295199 -1.101241 0.199450 20 6 0 -4.854834 -0.472608 -2.096979 21 6 0 -3.095974 2.667832 1.360344 22 6 0 2.403126 -1.339573 2.362627 23 6 0 -5.719289 -0.887640 -1.100510 24 6 0 3.942755 -0.568977 0.499846 25 6 0 -2.662301 3.750476 -0.374517 26 6 0 5.123737 -0.629114 1.248044 27 6 0 4.000765 -0.101229 -0.816944 28 6 0 6.329852 -0.228328 0.701868 29 6 0 5.202475 0.301197 -1.373890 30 6 0 6.374304 0.240237 -0.615012 31 6 0 7.622247 0.655955 -1.185732 32 1 0 -1.536909 -2.014344 1.022444 33 1 0 -0.359600 1.030083 1.143001 34 1 0 -1.830295 0.414699 1.928985 35 1 0 -0.148690 -2.126436 -1.698762 36 1 0 -1.794591 -2.698524 -1.367345 37 1 0 -0.410368 -3.498505 -0.607879 38 1 0 -1.055019 1.212111 -1.357858 39 1 0 -2.820812 0.053029 -2.534425 40 1 0 -5.976133 -1.427355 0.974988 41 1 0 -5.224468 -0.319186 -3.103417 42 1 0 -3.498450 2.302302 2.294193 43 1 0 3.089270 -1.380416 3.194719 44 1 0 -2.688798 4.508213 -1.144562 45 1 0 5.108273 -0.998595 2.266786 46 1 0 3.087378 -0.056783 -1.396407 47 1 0 7.239433 -0.279290 1.288884 48 1 0 5.237965 0.663989 -2.394616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417488 0.000000 3 F 8.735697 4.677205 0.000000 4 O 4.623908 4.258238 6.295287 0.000000 5 N 5.099311 3.599488 6.180182 2.940301 0.000000 6 N 2.557119 5.302365 8.708735 3.123351 4.794794 7 N 5.968002 4.723350 6.518840 2.786878 1.353436 8 N 7.173859 4.960306 6.370178 4.795901 2.186479 9 N 9.346069 12.807399 15.782531 9.530145 11.046611 10 C 3.869298 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690888 2.944492 6.375038 2.407375 1.452379 13 C 5.021827 2.367145 4.131357 2.419988 2.912265 14 C 3.907875 4.089900 6.386868 2.813937 5.029524 15 C 1.747038 4.122786 7.828881 3.029317 4.309739 16 C 5.222601 1.354674 3.584979 3.732063 3.462106 17 C 6.261437 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228465 9.968431 4.402186 5.653410 19 C 6.520802 2.334647 2.342973 4.864077 4.498856 20 C 7.398281 4.104931 2.352436 4.137920 4.651519 21 C 5.973684 3.806120 6.089257 4.213103 1.340199 22 C 1.716439 5.984309 10.140365 5.146964 5.882984 23 C 7.482398 3.586292 1.341978 4.990851 4.980454 24 C 3.982000 7.607259 11.130016 5.192375 6.598453 25 C 7.103094 5.358707 6.590314 4.030715 2.090724 26 C 4.704288 8.694142 12.429100 6.560134 7.734524 27 C 4.972036 8.028667 11.072771 4.900735 6.654073 28 C 6.077263 9.966066 13.533549 7.478237 8.743823 29 C 6.288566 9.389268 12.294186 6.068314 7.800804 30 C 6.761107 10.281471 13.475473 7.269623 8.776221 31 C 8.190990 11.675579 14.740253 8.497025 10.013254 32 H 2.769560 2.323301 6.055478 3.302971 4.109183 33 H 3.307885 3.873643 7.430313 2.591605 2.073604 34 H 3.421675 2.289601 6.338428 3.353478 2.059810 35 H 4.373715 4.944156 6.947444 2.524713 5.193524 36 H 4.778753 3.913565 5.458866 3.100344 5.179618 37 H 3.806130 4.597458 7.070041 3.842745 5.940842 38 H 5.232138 4.595928 6.388152 0.976243 2.456186 39 H 6.478033 4.487078 4.492565 2.333285 3.859429 40 H 6.916145 2.572587 2.607652 5.834664 5.198117 41 H 8.356034 5.187761 2.591623 4.761094 5.448748 42 H 5.871200 3.439395 6.122877 4.886806 2.129362 43 H 2.452215 6.796227 11.098889 6.191216 6.709786 44 H 8.040907 6.359067 7.080975 4.627119 3.131971 45 H 4.434233 8.668517 12.661858 7.058921 7.991804 46 H 4.900544 7.409746 10.152768 3.966564 5.986838 47 H 6.776525 10.823504 14.525015 8.518324 9.655414 48 H 7.110701 9.865531 12.416068 6.217365 8.093973 6 7 8 9 10 6 N 0.000000 7 N 5.091101 0.000000 8 N 6.943938 2.249249 0.000000 9 N 7.608866 10.667336 12.631092 0.000000 10 C 3.221924 2.980873 4.500703 10.364740 0.000000 11 C 2.492925 4.460387 5.940393 10.043059 1.559592 12 C 3.561013 2.435276 3.608054 10.391178 1.545828 13 C 4.666329 3.413797 4.405514 11.811237 1.534891 14 C 3.026514 5.387667 7.027881 10.099294 2.552696 15 C 1.294373 4.905197 6.494146 8.864567 2.558478 16 C 5.506437 4.292002 4.672028 12.901732 2.568706 17 C 5.500309 3.695727 4.729619 12.215321 2.549987 18 C 1.380366 6.003914 7.746038 6.860265 4.438971 19 C 6.836775 5.210039 5.218868 14.201818 3.858688 20 C 6.832774 4.716163 5.267138 13.571427 3.841395 21 C 6.034413 2.196545 1.321286 12.220475 3.606521 22 C 2.310259 6.499735 7.947663 7.763658 4.817703 23 C 7.384754 5.360201 5.474106 14.481929 4.324253 24 C 2.458788 6.709662 8.583354 5.385937 5.545646 25 C 6.394126 1.319677 1.353617 11.693512 4.130882 26 C 3.742615 7.898468 9.660810 4.826412 6.834228 27 C 2.833883 6.489157 8.544338 4.828019 5.596212 28 C 4.876889 8.748252 10.576638 3.505721 7.929541 29 C 4.217168 7.495036 9.563829 3.506777 6.886723 30 C 5.069898 8.570797 10.535087 2.591270 7.955518 31 C 6.469612 9.701342 11.670317 1.157428 9.276425 32 H 3.324954 4.972410 6.095369 10.932456 2.140340 33 H 2.943002 2.741413 4.157404 9.412140 2.159262 34 H 4.036616 3.306757 3.916435 11.069144 2.190085 35 H 2.797777 5.294352 7.174479 9.316020 2.829231 36 H 4.062766 5.511802 6.988098 11.061832 2.770418 37 H 3.260710 6.392103 7.985265 10.147162 3.500217 38 H 3.783967 1.940628 4.073978 9.691612 1.941836 39 H 5.282370 3.550589 4.970852 11.523353 2.715781 40 H 7.563378 6.043107 5.768041 15.035105 4.718910 41 H 7.580676 5.294276 5.856872 13.992294 4.713363 42 H 6.379742 3.225871 2.149358 12.819348 4.014985 43 H 3.352576 7.361451 8.691602 7.730177 5.837373 44 H 7.104010 2.100444 2.149675 11.862853 4.965931 45 H 4.101934 8.321491 9.928255 5.627721 7.128796 46 H 2.453402 5.730461 7.872033 5.646261 4.809186 47 H 5.841967 9.704084 11.456529 3.487292 8.910251 48 H 4.845872 7.616642 9.747357 3.488952 7.208588 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904517 3.077198 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825872 4.481562 17 C 3.570613 3.639054 1.393805 3.635759 4.923977 18 C 3.676832 4.440472 5.910914 4.280965 2.220089 19 C 4.429688 4.394153 2.446938 4.845314 5.816620 20 C 4.740553 4.799803 2.435483 4.689439 6.171572 21 C 4.906257 2.534603 3.628651 6.128209 5.434297 22 C 3.915983 4.587308 6.197998 4.752701 2.437069 23 C 5.062494 5.077512 2.789383 5.183539 6.521021 24 C 4.943356 5.555353 7.045895 5.336035 3.586066 25 C 5.647308 3.482068 4.227178 6.576378 6.158369 26 C 6.168687 6.700479 8.340285 6.599764 4.727591 27 C 5.221018 5.785615 7.051767 5.389560 4.120839 28 C 7.358862 7.821054 9.440776 7.676091 5.973974 29 C 6.581537 7.050305 8.319515 6.659470 5.504700 30 C 7.539536 7.976953 9.435067 7.705168 6.302077 31 C 8.918548 9.301041 10.737496 9.016318 7.717572 32 H 1.092618 2.820458 2.629915 2.150229 2.108304 33 H 2.801475 1.090914 3.464447 4.148504 2.583265 34 H 2.761979 1.088466 2.830900 4.234243 3.117336 35 H 2.165059 4.180548 3.548284 1.089608 2.745075 36 H 2.173335 4.243959 2.709039 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717122 38 H 3.225623 2.420313 2.734866 3.778454 3.760832 39 H 3.764696 3.876368 2.128195 3.649037 4.958606 40 H 5.137197 5.075627 3.422139 5.619745 6.451417 41 H 5.626340 5.709204 3.420811 5.397536 7.033210 42 H 5.096081 2.872842 3.941527 6.406555 5.613167 43 H 4.950038 5.467476 7.200229 5.791715 3.496165 44 H 6.496048 4.465614 5.023394 7.292469 6.999137 45 H 6.352844 6.887132 8.609804 6.898012 4.855227 46 H 4.568577 5.174313 6.202530 4.638883 3.713050 47 H 8.297404 8.728771 10.425959 8.646592 6.869734 48 H 7.043972 7.472168 8.564497 6.993480 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633058 6.826976 0.000000 19 C 1.381734 2.781346 7.990100 0.000000 20 C 2.750478 1.389601 8.157709 2.421299 0.000000 21 C 3.758086 4.310718 6.812288 4.515548 4.990895 22 C 6.652825 7.302864 1.365150 8.000022 8.562575 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907548 7.806808 1.474515 9.258150 9.173350 25 C 4.882515 4.336145 7.258634 5.549842 5.060486 26 C 9.118967 9.163338 2.508882 10.482208 10.525472 27 C 8.100491 7.582973 2.482649 9.404681 8.955336 28 C 10.311677 10.155812 3.777638 11.668600 11.532148 29 C 9.419437 8.749943 3.760813 10.707166 10.112917 30 C 10.450098 9.974541 4.269020 11.774558 11.348917 31 C 11.799225 11.195628 5.702845 13.109801 12.561113 32 H 2.730338 3.847395 4.308751 3.954216 4.807950 33 H 4.129572 4.489626 3.619946 5.458294 5.741314 34 H 2.886437 4.124121 4.769262 4.158717 5.113075 35 H 4.558240 3.852412 4.094877 5.580394 5.004150 36 H 3.371898 3.011340 5.346890 4.154566 3.853850 37 H 4.539830 4.635413 4.297725 5.500931 5.579136 38 H 4.019238 2.902831 4.940682 5.075031 4.221750 39 H 3.346577 1.082517 6.628939 3.863807 2.145902 40 H 2.150235 3.863638 8.634771 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696381 4.807728 7.076369 4.381821 5.368639 43 H 7.572331 8.342220 2.208862 8.907800 9.588273 44 H 5.767003 4.884363 7.970783 6.329745 5.514289 45 H 9.243723 9.554884 2.738303 10.607387 10.889564 46 H 7.335677 6.621397 2.669118 8.596816 7.983886 47 H 11.243927 11.186320 4.651801 12.608707 12.560762 48 H 9.755755 8.829160 4.627757 10.990576 10.160956 21 22 23 24 25 21 C 0.000000 22 C 6.877788 0.000000 23 C 5.057566 8.841447 0.000000 24 C 7.794940 2.536578 9.798866 0.000000 25 C 2.090439 7.684992 5.602175 7.940337 0.000000 26 C 8.856982 3.024694 11.097467 1.399334 9.079422 27 C 7.922878 3.767707 9.755937 1.398602 7.708944 28 C 9.882689 4.405924 12.201028 2.419729 9.891830 29 C 9.052141 4.948741 10.989677 2.419707 8.645864 30 C 9.974038 5.208876 12.155773 2.794668 9.697415 31 C 11.198679 6.619079 13.430805 4.228510 10.770610 32 H 4.946477 4.216074 4.823764 5.691126 6.037480 33 H 3.196437 3.838673 6.118601 4.634749 3.873736 34 H 2.646111 4.602974 5.098843 6.028114 4.138328 35 H 6.405437 4.860637 5.737952 4.898926 6.527631 36 H 6.158869 5.777565 4.330561 6.398321 6.582419 37 H 7.007860 4.626082 5.936661 5.362729 7.594300 38 H 3.697735 5.684353 5.121582 5.621484 3.161267 39 H 4.699164 7.294517 3.367809 7.439054 4.285026 40 H 5.021391 8.493834 2.159851 9.967292 6.293852 41 H 5.777363 9.439227 2.140006 9.853115 5.529353 42 H 1.080589 6.935167 5.160607 8.175295 3.149344 43 H 7.616463 1.079278 9.812367 2.940954 8.493885 44 H 3.134861 8.510269 6.188784 8.512311 1.080665 45 H 9.031832 2.728236 11.339625 2.159880 9.482192 46 H 7.297743 4.030395 8.850721 2.142379 6.971247 47 H 10.747618 5.066260 13.191201 3.402144 10.818977 48 H 9.357866 5.889136 11.141978 3.402306 8.719025 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806906 6.140781 8.073324 7.518208 8.387592 33 H 5.729830 4.912640 6.821068 6.148389 7.004279 34 H 7.064828 6.465877 8.276914 7.770567 8.591729 35 H 6.222871 4.700749 7.165009 5.885058 7.023184 36 H 7.680233 6.374561 8.740142 7.612969 8.713964 37 H 6.504166 5.571650 7.605265 6.821181 7.746613 38 H 6.953982 5.251515 7.800876 6.323469 7.529356 39 H 8.825432 7.036153 9.710171 8.110584 9.395178 40 H 11.131885 10.222921 12.367276 11.552765 12.563529 41 H 11.230165 9.506860 12.165145 10.587600 11.875884 42 H 9.166774 8.467252 10.273029 9.652220 10.496993 43 H 2.914285 4.308199 4.247703 5.307132 5.285075 44 H 9.651549 8.130471 10.352787 8.945601 10.031743 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323031 3.266363 0.000000 34 H 9.955411 2.609242 1.777474 0.000000 35 H 8.269967 3.056907 4.252495 4.737691 0.000000 36 H 9.998117 2.499119 4.718427 4.534228 1.773728 37 H 9.061807 2.475840 4.855540 4.874940 1.772307 38 H 8.696774 4.038326 2.602122 3.469907 3.476140 39 H 10.547036 4.309728 4.531629 4.586279 3.548047 40 H 13.925689 4.478115 6.132917 4.635865 6.449554 41 H 13.025609 5.787433 6.596934 6.114251 5.568010 42 H 11.768187 4.909014 3.577173 2.545420 6.839466 43 H 6.624427 5.149969 4.681321 5.387639 5.914989 44 H 11.007236 6.968968 4.770273 5.190431 7.125859 45 H 4.580118 6.836562 5.939365 7.089093 6.680813 46 H 4.595369 5.573770 4.417185 5.955169 3.853183 47 H 2.673005 8.950173 7.712395 9.118735 8.180607 48 H 2.673250 8.046657 6.631854 8.289509 6.106286 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979966 4.813309 0.000000 39 H 3.160103 4.704807 2.417811 0.000000 40 H 4.958597 6.145964 6.051968 4.946065 0.000000 41 H 4.520979 6.285805 4.772436 2.497970 4.292602 42 H 6.427928 7.183845 4.527289 5.369727 4.667927 43 H 6.811897 5.585116 6.679992 8.355054 9.333324 44 H 7.265418 8.341871 3.684972 4.668813 7.108448 45 H 7.984122 6.705866 7.484079 9.328876 11.167660 46 H 5.550969 4.970055 4.332555 6.017795 9.468326 47 H 9.722234 8.513548 8.833315 10.767389 13.269053 48 H 7.862482 7.240334 6.401324 8.083112 11.894702 41 42 43 44 45 41 H 0.000000 42 H 6.243839 0.000000 43 H 10.483844 7.600752 0.000000 44 H 5.794007 4.164927 9.321556 0.000000 45 H 11.664742 9.218045 2.254600 10.136891 0.000000 46 H 8.489377 7.909421 4.778122 7.366602 4.288357 47 H 13.215246 11.089518 4.697716 11.287676 2.452659 48 H 10.532403 10.049574 6.327491 8.897992 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747190 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4852638649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 2792 2542. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 621. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1640 1445. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000617 -0.000002731 -0.000001938 2 9 0.000000410 -0.000002027 -0.000000308 3 9 -0.000000247 0.000001181 0.000000311 4 8 -0.000000268 0.000001337 0.000000528 5 7 0.000000070 -0.000000854 0.000002693 6 7 0.000000073 -0.000000221 -0.000001345 7 7 -0.000000220 0.000000368 0.000003557 8 7 -0.000000084 -0.000000890 0.000004730 9 7 -0.000000360 0.000002068 -0.000000581 10 6 -0.000000054 0.000000101 0.000000221 11 6 0.000000139 -0.000000352 -0.000001403 12 6 0.000000128 -0.000001085 0.000001192 13 6 -0.000000092 0.000000330 0.000000231 14 6 -0.000000099 0.000000957 -0.000002434 15 6 0.000000109 -0.000000928 -0.000001465 16 6 0.000000156 -0.000000636 -0.000000217 17 6 -0.000000326 0.000001728 0.000000548 18 6 0.000000371 -0.000001097 -0.000001364 19 6 0.000000049 -0.000000453 -0.000000054 20 6 -0.000000389 0.000002017 0.000000540 21 6 0.000000267 -0.000001730 0.000003524 22 6 0.000000496 -0.000002393 -0.000001830 23 6 -0.000000168 0.000000903 0.000000372 24 6 0.000000089 -0.000000392 -0.000001323 25 6 -0.000000176 0.000000292 0.000004523 26 6 0.000000300 -0.000001138 -0.000001613 27 6 -0.000000151 0.000001025 -0.000000801 28 6 0.000000156 -0.000000508 -0.000001480 29 6 -0.000000263 0.000001661 -0.000000578 30 6 -0.000000088 0.000000883 -0.000000908 31 6 -0.000000334 0.000001543 -0.000000663 32 1 0.000000318 -0.000001180 -0.000001748 33 1 0.000000171 -0.000001267 0.000001259 34 1 0.000000380 -0.000002139 0.000000882 35 1 -0.000000255 0.000001776 -0.000002144 36 1 -0.000000161 0.000001365 -0.000002428 37 1 0.000000023 0.000000593 -0.000003557 38 1 -0.000000284 0.000001375 0.000001579 39 1 -0.000000510 0.000002569 0.000000714 40 1 0.000000261 -0.000001302 -0.000000240 41 1 -0.000000608 0.000003077 0.000000777 42 1 0.000000333 -0.000002609 0.000003258 43 1 0.000000681 -0.000003303 -0.000002009 44 1 -0.000000419 0.000001114 0.000005430 45 1 0.000000493 -0.000002260 -0.000001966 46 1 -0.000000278 0.000001605 -0.000000586 47 1 0.000000252 -0.000001125 -0.000001644 48 1 -0.000000507 0.000002749 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005430 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000039 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 DE= -9.55D-12 DEPred=-6.37D-11 R= 1.50D-01 Trust test= 1.50D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00089 0.00257 0.00306 0.00377 0.00548 Eigenvalues --- 0.00668 0.01011 0.01305 0.01528 0.01585 Eigenvalues --- 0.01835 0.01842 0.02032 0.02115 0.02123 Eigenvalues --- 0.02173 0.02185 0.02202 0.02213 0.02222 Eigenvalues --- 0.02227 0.02236 0.02241 0.02265 0.02275 Eigenvalues --- 0.02286 0.02305 0.02313 0.02330 0.02512 Eigenvalues --- 0.02534 0.02622 0.02879 0.02965 0.03942 Eigenvalues --- 0.04927 0.04958 0.05418 0.05582 0.05676 Eigenvalues --- 0.05725 0.05878 0.06355 0.06679 0.07328 Eigenvalues --- 0.07561 0.08152 0.08502 0.09363 0.12519 Eigenvalues --- 0.14482 0.14901 0.15409 0.15975 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16048 0.16085 0.16133 0.16731 0.16965 Eigenvalues --- 0.17806 0.19152 0.20770 0.21903 0.22132 Eigenvalues --- 0.22668 0.22901 0.23071 0.23821 0.24109 Eigenvalues --- 0.24144 0.24551 0.24810 0.24903 0.25022 Eigenvalues --- 0.25120 0.25840 0.26207 0.26808 0.27295 Eigenvalues --- 0.27527 0.28649 0.29540 0.30358 0.31258 Eigenvalues --- 0.32205 0.32563 0.33862 0.34568 0.34666 Eigenvalues --- 0.34729 0.34807 0.34865 0.35003 0.35167 Eigenvalues --- 0.35515 0.35524 0.35585 0.35612 0.35640 Eigenvalues --- 0.35693 0.35743 0.35806 0.35989 0.36214 Eigenvalues --- 0.36379 0.40506 0.42207 0.42806 0.42879 Eigenvalues --- 0.43274 0.43420 0.44833 0.46098 0.46375 Eigenvalues --- 0.46791 0.47106 0.47477 0.47934 0.48138 Eigenvalues --- 0.48316 0.49256 0.49769 0.50462 0.52190 Eigenvalues --- 0.53025 0.53406 0.55306 0.56369 0.61518 Eigenvalues --- 0.63434 0.67154 1.29608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.71025409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78474 0.21526 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R15 2.18722 0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.06351 D43 1.13364 0.00000 0.00000 0.00000 0.00000 1.13364 D44 -0.96829 0.00000 0.00000 0.00000 0.00000 -0.96829 D45 -0.95309 -0.00000 0.00000 0.00000 0.00000 -0.95309 D46 -3.03912 -0.00000 0.00000 0.00000 0.00000 -3.03912 D47 1.14213 -0.00000 0.00000 0.00000 0.00000 1.14213 D48 -3.09324 -0.00000 -0.00000 -0.00000 -0.00000 -3.09324 D49 0.05333 -0.00000 0.00000 -0.00000 -0.00000 0.05333 D50 1.13171 0.00000 -0.00000 -0.00000 -0.00000 1.13171 D51 -2.00490 0.00000 -0.00000 -0.00000 -0.00000 -2.00490 D52 -0.98601 -0.00000 -0.00000 -0.00000 -0.00000 -0.98601 D53 2.16056 -0.00000 -0.00000 -0.00000 -0.00000 2.16056 D54 1.12515 0.00000 -0.00000 0.00000 -0.00000 1.12514 D55 -0.97777 0.00000 -0.00000 0.00000 -0.00000 -0.97777 D56 -3.06705 0.00000 -0.00000 0.00000 -0.00000 -3.06705 D57 -1.07359 -0.00000 -0.00000 0.00000 -0.00000 -1.07359 D58 3.10669 -0.00000 -0.00000 0.00000 -0.00000 3.10669 D59 1.01741 -0.00000 -0.00000 0.00000 -0.00000 1.01741 D60 -3.11878 0.00000 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-0.00000 -3.14016 D97 3.14100 0.00000 -0.00000 -0.00000 -0.00000 3.14100 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D100 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D101 -3.13575 -0.00000 -0.00000 0.00000 -0.00000 -3.13575 D102 0.01326 0.00000 0.00000 -0.00000 0.00000 0.01326 D103 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D104 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D105 3.13683 0.00000 0.00000 -0.00000 0.00000 3.13684 D106 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D108 3.13929 0.00000 -0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 -0.00000 0.00000 -0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13150 -0.00000 -0.00000 0.00000 -0.00000 3.13150 D112 -0.00646 -0.00000 -0.00000 -0.00000 -0.00000 -0.00646 D113 0.00066 0.00000 0.00000 -0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 0.00000 -0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 -0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.450335D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743827 2.565066 2 9 0 -3.543917 -1.092386 1.743309 3 9 0 -7.012261 -1.094048 -1.394657 4 8 0 -0.864935 0.257833 -1.278703 5 7 0 -2.114342 2.041052 0.697273 6 7 0 1.541055 -1.028288 0.241960 7 7 0 -1.823945 2.732780 -0.429212 8 7 0 -3.466227 3.759424 0.714479 9 7 0 8.629811 0.991788 -1.645812 10 6 0 -1.554005 -0.222502 -0.148054 11 6 0 -0.891254 -1.574426 0.258629 12 6 0 -1.417107 0.803482 1.000075 13 6 0 -3.033841 -0.459025 -0.479764 14 6 0 -0.807065 -2.534091 -0.932206 15 6 0 0.474438 -1.399998 0.874069 16 6 0 -3.958614 -0.880206 0.471245 17 6 0 -3.520148 -0.263894 -1.771322 18 6 0 2.646801 -0.984813 1.067096 19 6 0 -5.295198 -1.101243 0.199446 20 6 0 -4.854830 -0.472607 -2.096982 21 6 0 -3.095989 2.667826 1.360340 22 6 0 2.403128 -1.339568 2.362629 23 6 0 -5.719286 -0.887642 -1.100515 24 6 0 3.942757 -0.568977 0.499846 25 6 0 -2.662307 3.750476 -0.374516 26 6 0 5.123741 -0.629121 1.248040 27 6 0 4.000765 -0.101225 -0.816943 28 6 0 6.329856 -0.228337 0.701863 29 6 0 5.202475 0.301199 -1.373890 30 6 0 6.374306 0.240232 -0.615015 31 6 0 7.622249 0.655948 -1.185738 32 1 0 -1.536908 -2.014340 1.022449 33 1 0 -0.359604 1.030088 1.143007 34 1 0 -1.830299 0.414701 1.928988 35 1 0 -0.148690 -2.126434 -1.698758 36 1 0 -1.794590 -2.698523 -1.367339 37 1 0 -0.410365 -3.498502 -0.607874 38 1 0 -1.055016 1.212116 -1.357852 39 1 0 -2.820808 0.053032 -2.534424 40 1 0 -5.976132 -1.427358 0.974983 41 1 0 -5.224462 -0.319185 -3.103420 42 1 0 -3.498471 2.302292 2.294184 43 1 0 3.089273 -1.380409 3.194721 44 1 0 -2.688802 4.508214 -1.144560 45 1 0 5.108278 -0.998605 2.266781 46 1 0 3.087377 -0.056774 -1.396404 47 1 0 7.239438 -0.279305 1.288876 48 1 0 5.237964 0.663994 -2.394615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417491 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623906 4.258238 6.295288 0.000000 5 N 5.099311 3.599487 6.180180 2.940301 0.000000 6 N 2.557119 5.302367 8.708735 3.123349 4.794798 7 N 5.968000 4.723351 6.518844 2.786880 1.353436 8 N 7.173861 4.960301 6.370165 4.795898 2.186479 9 N 9.346069 12.807403 15.782528 9.530144 11.046621 10 C 3.869298 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358525 2.391915 3.841879 12 C 3.690888 2.944492 6.375038 2.407375 1.452379 13 C 5.021828 2.367145 4.131357 2.419989 2.912264 14 C 3.907875 4.089897 6.386865 2.813939 5.029524 15 C 1.747038 4.122788 7.828882 3.029315 4.309740 16 C 5.222603 1.354674 3.584979 3.732063 3.462105 17 C 6.261438 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228468 9.968432 4.402184 5.653415 19 C 6.520805 2.334647 2.342973 4.864077 4.498854 20 C 7.398282 4.104930 2.352436 4.137921 4.651517 21 C 5.973687 3.806114 6.089244 4.213100 1.340199 22 C 1.716439 5.984313 10.140366 5.146962 5.882987 23 C 7.482400 3.586292 1.341979 4.990851 4.980453 24 C 3.982001 7.607262 11.130016 5.192374 6.598460 25 C 7.103094 5.358706 6.590311 4.030714 2.090724 26 C 4.704289 8.694147 12.429101 6.560133 7.734534 27 C 4.972035 8.028669 11.072768 4.900733 6.654077 28 C 6.077263 9.966071 13.533548 7.478236 8.743834 29 C 6.288566 9.389270 12.294183 6.068312 7.800810 30 C 6.761107 10.281474 13.475471 7.269622 8.776230 31 C 8.190990 11.675583 14.740251 8.497024 10.013264 32 H 2.769560 2.323301 6.055480 3.302971 4.109182 33 H 3.307884 3.873642 7.430312 2.591604 2.073604 34 H 3.421677 2.289600 6.338427 3.353478 2.059810 35 H 4.373716 4.944153 6.947439 2.524714 5.193524 36 H 4.778753 3.913560 5.458862 3.100348 5.179617 37 H 3.806130 4.597456 7.070039 3.842746 5.940842 38 H 5.232135 4.595928 6.388155 0.976243 2.456186 39 H 6.478033 4.487078 4.492565 2.333285 3.859427 40 H 6.916148 2.572587 2.607652 5.834664 5.198116 41 H 8.356035 5.187761 2.591623 4.761095 5.448746 42 H 5.871205 3.439385 6.122859 4.886803 2.129362 43 H 2.452215 6.796231 11.098891 6.191213 6.709788 44 H 8.040905 6.359067 7.080974 4.627118 3.131971 45 H 4.434233 8.668523 12.661860 7.058921 7.991815 46 H 4.900544 7.409747 10.152764 3.966560 5.986839 47 H 6.776526 10.823509 14.525016 8.518323 9.655426 48 H 7.110701 9.865532 12.416064 6.217363 8.093977 6 7 8 9 10 6 N 0.000000 7 N 5.091103 0.000000 8 N 6.943942 2.249249 0.000000 9 N 7.608866 10.667341 12.631109 0.000000 10 C 3.221925 2.980874 4.500699 10.364742 0.000000 11 C 2.492925 4.460388 5.940391 10.043058 1.559592 12 C 3.561017 2.435276 3.608053 10.391186 1.545828 13 C 4.666329 3.413800 4.405507 11.811236 1.534891 14 C 3.026513 5.387670 7.027877 10.099291 2.552696 15 C 1.294373 4.905197 6.494147 8.864567 2.558478 16 C 5.506438 4.292004 4.672020 12.901733 2.568706 17 C 5.500308 3.695730 4.729609 12.215318 2.549987 18 C 1.380366 6.003915 7.746046 6.860265 4.438972 19 C 6.836775 5.210043 5.218857 14.201818 3.858688 20 C 6.832773 4.716167 5.267126 13.571424 3.841395 21 C 6.034419 2.196545 1.321286 12.220492 3.606517 22 C 2.310259 6.499734 7.947669 7.763658 4.817703 23 C 7.384754 5.360204 5.474093 14.481927 4.324253 24 C 2.458788 6.709664 8.583365 5.385936 5.545647 25 C 6.394128 1.319677 1.353617 11.693522 4.130880 26 C 3.742615 7.898474 9.660826 4.826412 6.834230 27 C 2.833883 6.489158 8.544346 4.828019 5.596212 28 C 4.876888 8.748258 10.576656 3.505720 7.929543 29 C 4.217168 7.495037 9.563839 3.506777 6.886723 30 C 5.069898 8.570801 10.535102 2.591270 7.955519 31 C 6.469612 9.701347 11.670334 1.157428 9.276426 32 H 3.324954 4.972410 6.095365 10.932456 2.140340 33 H 2.943009 2.741410 4.157406 9.412149 2.159262 34 H 4.036621 3.306757 3.916435 11.069152 2.190085 35 H 2.797776 5.294354 7.174475 9.316018 2.829231 36 H 4.062765 5.511806 6.988091 11.061830 2.770418 37 H 3.260708 6.392105 7.985261 10.147157 3.500217 38 H 3.783965 1.940630 4.073975 9.691611 1.941837 39 H 5.282368 3.550592 4.970842 11.523349 2.715782 40 H 7.563378 6.043110 5.768032 15.035106 4.718909 41 H 7.580675 5.294280 5.856859 13.992289 4.713364 42 H 6.379750 3.225871 2.149358 12.819368 4.014980 43 H 3.352576 7.361449 8.691609 7.730177 5.837373 44 H 7.104012 2.100444 2.149675 11.862862 4.965931 45 H 4.101933 8.321498 9.928274 5.627721 7.128799 46 H 2.453403 5.730458 7.872034 5.646261 4.809185 47 H 5.841966 9.704091 11.456550 3.487292 8.910254 48 H 4.845873 7.616642 9.747364 3.488951 7.208588 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077196 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825869 4.481563 17 C 3.570614 3.639054 1.393805 3.635758 4.923977 18 C 3.676832 4.440477 5.910915 4.280965 2.220089 19 C 4.429688 4.394152 2.446938 4.845311 5.816621 20 C 4.740553 4.799802 2.435483 4.689437 6.171572 21 C 4.906254 2.534603 3.628643 6.128204 5.434299 22 C 3.915983 4.587310 6.197999 4.752700 2.437069 23 C 5.062494 5.077511 2.789383 5.183536 6.521021 24 C 4.943356 5.555359 7.045895 5.336033 3.586066 25 C 5.647307 3.482067 4.227176 6.576376 6.158369 26 C 6.168687 6.700487 8.340287 6.599761 4.727591 27 C 5.221018 5.785619 7.051766 5.389560 4.120839 28 C 7.358861 7.821063 9.440778 7.676088 5.973973 29 C 6.581537 7.050310 8.319514 6.659469 5.504700 30 C 7.539536 7.976960 9.435067 7.705165 6.302077 31 C 8.918547 9.301048 10.737496 9.016316 7.717571 32 H 1.092618 2.820457 2.629916 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148506 2.583267 34 H 2.761979 1.088466 2.830900 4.234243 3.117338 35 H 2.165059 4.180549 3.548281 1.089608 2.745075 36 H 2.173335 4.243958 2.709037 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778455 3.760830 39 H 3.764697 3.876368 2.128195 3.649037 4.958605 40 H 5.137196 5.075627 3.422139 5.619741 6.451418 41 H 5.626340 5.709204 3.420811 5.397535 7.033210 42 H 5.096077 2.872842 3.941515 6.406548 5.613170 43 H 4.950038 5.467478 7.200230 5.791715 3.496165 44 H 6.496047 4.465614 5.023393 7.292469 6.999137 45 H 6.352844 6.887141 8.609806 6.898008 4.855227 46 H 4.568578 5.174314 6.202527 4.638885 3.713051 47 H 8.297403 8.728781 10.425960 8.646588 6.869734 48 H 7.043972 7.472172 8.564496 6.993480 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633060 6.826976 0.000000 19 C 1.381734 2.781346 7.990101 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758077 4.310708 6.812297 4.515537 4.990884 22 C 6.652827 7.302864 1.365149 8.000024 8.562576 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907549 7.806807 1.474515 9.258151 9.173349 25 C 4.882513 4.336142 7.258638 5.549840 5.060482 26 C 9.118970 9.163338 2.508882 10.482211 10.525471 27 C 8.100491 7.582971 2.482649 9.404681 8.955333 28 C 10.311679 10.155811 3.777638 11.668602 11.532146 29 C 9.419437 8.749940 3.760813 10.707165 10.112914 30 C 10.450100 9.974539 4.269020 11.774559 11.348915 31 C 11.799226 11.195625 5.702845 13.109801 12.561110 32 H 2.730339 3.847397 4.308751 3.954217 4.807952 33 H 4.129571 4.489626 3.619952 5.458294 5.741313 34 H 2.886437 4.124121 4.769268 4.158716 5.113075 35 H 4.558236 3.852408 4.094877 5.580389 5.004146 36 H 3.371894 3.011340 5.346890 4.154561 3.853848 37 H 4.539828 4.635412 4.297722 5.500928 5.579135 38 H 4.019240 2.902833 4.940679 5.075033 4.221752 39 H 3.346577 1.082517 6.628937 3.863807 2.145902 40 H 2.150235 3.863638 8.634773 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696367 4.807715 7.076381 4.381804 5.368623 43 H 7.572334 8.342220 2.208861 8.907804 9.588274 44 H 5.767002 4.884361 7.970785 6.329744 5.514288 45 H 9.243727 9.554884 2.738303 10.607390 10.889564 46 H 7.335676 6.621393 2.669118 8.596815 7.983882 47 H 11.243930 11.186320 4.651800 12.608709 12.560761 48 H 9.755755 8.829156 4.627757 10.990574 10.160951 21 22 23 24 25 21 C 0.000000 22 C 6.877796 0.000000 23 C 5.057554 8.841449 0.000000 24 C 7.794952 2.536578 9.798866 0.000000 25 C 2.090439 7.684994 5.602173 7.940343 0.000000 26 C 8.856999 3.024694 11.097467 1.399334 9.079432 27 C 7.922886 3.767706 9.755935 1.398602 7.708948 28 C 9.882707 4.405924 12.201028 2.419729 9.891842 29 C 9.052152 4.948741 10.989675 2.419707 8.645869 30 C 9.974053 5.208876 12.155772 2.794668 9.697424 31 C 11.198695 6.619079 13.430804 4.228509 10.770620 32 H 4.946473 4.216074 4.823766 5.691126 6.037478 33 H 3.196439 3.838676 6.118601 4.634757 3.873736 34 H 2.646111 4.602979 5.098843 6.028121 4.138328 35 H 6.405434 4.860638 5.737948 4.898925 6.527630 36 H 6.158862 5.777565 4.330557 6.398320 6.582417 37 H 7.007856 4.626081 5.936660 5.362726 7.594299 38 H 3.697733 5.684349 5.121584 5.621482 3.161266 39 H 4.699155 7.294516 3.367809 7.439052 4.285022 40 H 5.021381 8.493838 2.159851 9.967293 6.293850 41 H 5.777352 9.439227 2.140006 9.853112 5.529349 42 H 1.080589 6.935178 5.160589 8.175310 3.149344 43 H 7.616471 1.079278 9.812369 2.940954 8.493886 44 H 3.134861 8.510269 6.188784 8.512315 1.080665 45 H 9.031852 2.728237 11.339627 2.159880 9.482205 46 H 7.297746 4.030395 8.850718 2.142379 6.971246 47 H 10.747639 5.066260 13.191202 3.402144 10.818990 48 H 9.357874 5.889136 11.141975 3.402306 8.719028 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806906 6.140781 8.073323 7.518208 8.387592 33 H 5.729840 4.912646 6.821079 6.148396 7.004289 34 H 7.064838 6.465882 8.276924 7.770573 8.591737 35 H 6.222869 4.700750 7.165006 5.885058 7.023182 36 H 7.680230 6.374562 8.740140 7.612969 8.713963 37 H 6.504160 5.571649 7.605259 6.821179 7.746609 38 H 6.953981 5.251511 7.800876 6.323466 7.529355 39 H 8.825430 7.036150 9.710169 8.110580 9.395174 40 H 11.131888 10.222921 12.367279 11.552765 12.563530 41 H 11.230163 9.506856 12.165143 10.587595 11.875880 42 H 9.166795 8.467263 10.273051 9.652233 10.497012 43 H 2.914286 4.308199 4.247704 5.307131 5.285075 44 H 9.651558 8.130472 10.352796 8.945604 10.031750 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323040 3.266362 0.000000 34 H 9.955420 2.609240 1.777474 0.000000 35 H 8.269965 3.056907 4.252498 4.737691 0.000000 36 H 9.998115 2.499119 4.718428 4.534226 1.773728 37 H 9.061802 2.475840 4.855541 4.874939 1.772307 38 H 8.696773 4.038326 2.602120 3.469907 3.476141 39 H 10.547033 4.309730 4.531629 4.586279 3.548045 40 H 13.925690 4.478116 6.132917 4.635864 6.449549 41 H 13.025604 5.787435 6.596933 6.114251 5.568005 42 H 11.768207 4.909008 3.577177 2.545420 6.839461 43 H 6.624427 5.149969 4.681322 5.387643 5.914989 44 H 11.007244 6.968968 4.770272 5.190431 7.125858 45 H 4.580118 6.836561 5.939376 7.089104 6.680809 46 H 4.595369 5.573771 4.417188 5.955171 3.853185 47 H 2.673004 8.950172 7.712407 9.118746 8.180604 48 H 2.673250 8.046657 6.631859 8.289514 6.106287 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979970 4.813311 0.000000 39 H 3.160105 4.704808 2.417813 0.000000 40 H 4.958592 6.145961 6.051969 4.946065 0.000000 41 H 4.520979 6.285804 4.772439 2.497970 4.292602 42 H 6.427917 7.183839 4.527286 5.369716 4.667911 43 H 6.811897 5.585115 6.679988 8.355053 9.333328 44 H 7.265419 8.341871 3.684971 4.668811 7.108447 45 H 7.984118 6.705859 7.484079 9.328875 11.167664 46 H 5.550971 4.970057 4.332549 6.017790 9.468325 47 H 9.722230 8.513541 8.833316 10.767387 13.269056 48 H 7.862483 7.240334 6.401321 8.083108 11.894701 41 42 43 44 45 41 H 0.000000 42 H 6.243823 0.000000 43 H 10.483844 7.600765 0.000000 44 H 5.794005 4.164927 9.321556 0.000000 45 H 11.664741 9.218069 2.254601 10.136901 0.000000 46 H 8.489372 7.909426 4.778121 7.366599 4.288357 47 H 13.215244 11.089543 4.697717 11.287688 2.452659 48 H 10.532398 10.049584 6.327491 8.897993 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747192 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4852985014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3195 2884. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3151. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000558 -0.000002693 -0.000001907 2 9 0.000000376 -0.000002024 -0.000000358 3 9 -0.000000235 0.000001185 0.000000322 4 8 -0.000000283 0.000001268 0.000000527 5 7 0.000000039 -0.000000844 0.000002710 6 7 0.000000120 -0.000000194 -0.000001300 7 7 -0.000000272 0.000000308 0.000003294 8 7 0.000000056 -0.000000860 0.000004829 9 7 -0.000000434 0.000002068 -0.000000521 10 6 -0.000000003 0.000000080 0.000000188 11 6 0.000000123 -0.000000350 -0.000001410 12 6 0.000000156 -0.000001136 0.000001218 13 6 -0.000000068 0.000000374 0.000000168 14 6 -0.000000076 0.000000939 -0.000002457 15 6 0.000000251 -0.000000973 -0.000001483 16 6 0.000000113 -0.000000690 -0.000000041 17 6 -0.000000335 0.000001721 0.000000519 18 6 0.000000214 -0.000001017 -0.000001511 19 6 0.000000096 -0.000000441 -0.000000005 20 6 -0.000000399 0.000002017 0.000000556 21 6 0.000000194 -0.000001611 0.000003562 22 6 0.000000543 -0.000002480 -0.000001816 23 6 -0.000000179 0.000000932 0.000000256 24 6 0.000000130 -0.000000393 -0.000001293 25 6 -0.000000234 0.000000279 0.000004624 26 6 0.000000246 -0.000001149 -0.000001588 27 6 -0.000000183 0.000000987 -0.000000790 28 6 0.000000124 -0.000000548 -0.000001275 29 6 -0.000000383 0.000001643 -0.000000673 30 6 -0.000000191 0.000000879 -0.000000903 31 6 -0.000000026 0.000001618 -0.000000835 32 1 0.000000291 -0.000001172 -0.000001753 33 1 0.000000186 -0.000001250 0.000001271 34 1 0.000000370 -0.000002155 0.000000898 35 1 -0.000000252 0.000001783 -0.000002140 36 1 -0.000000163 0.000001366 -0.000002425 37 1 0.000000016 0.000000611 -0.000003550 38 1 -0.000000329 0.000001383 0.000001607 39 1 -0.000000495 0.000002560 0.000000709 40 1 0.000000248 -0.000001298 -0.000000239 41 1 -0.000000603 0.000003073 0.000000792 42 1 0.000000381 -0.000002586 0.000003252 43 1 0.000000695 -0.000003308 -0.000001990 44 1 -0.000000409 0.000001087 0.000005424 45 1 0.000000490 -0.000002218 -0.000001992 46 1 -0.000000260 0.000001575 -0.000000580 47 1 0.000000288 -0.000001083 -0.000001632 48 1 -0.000000489 0.000002737 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005424 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000047 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 70 DE= -1.41D-11 DEPred=-5.45D-12 R= 2.59D+00 Trust test= 2.59D+00 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00088 0.00280 0.00311 0.00369 0.00540 Eigenvalues --- 0.00691 0.01010 0.01273 0.01524 0.01590 Eigenvalues --- 0.01831 0.01844 0.02040 0.02117 0.02126 Eigenvalues --- 0.02173 0.02186 0.02203 0.02215 0.02222 Eigenvalues --- 0.02228 0.02236 0.02243 0.02266 0.02277 Eigenvalues --- 0.02292 0.02307 0.02313 0.02331 0.02504 Eigenvalues --- 0.02533 0.02634 0.02867 0.02959 0.03944 Eigenvalues --- 0.04913 0.04955 0.05438 0.05586 0.05682 Eigenvalues --- 0.05751 0.05865 0.06335 0.06674 0.07327 Eigenvalues --- 0.07566 0.08181 0.08458 0.09367 0.12468 Eigenvalues --- 0.14626 0.14921 0.15365 0.15980 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16014 Eigenvalues --- 0.16048 0.16092 0.16139 0.16730 0.16981 Eigenvalues --- 0.17881 0.18960 0.20622 0.21870 0.22120 Eigenvalues --- 0.22664 0.22890 0.23167 0.23919 0.24139 Eigenvalues --- 0.24168 0.24555 0.24825 0.24914 0.25028 Eigenvalues --- 0.25104 0.25864 0.26226 0.26800 0.27268 Eigenvalues --- 0.27696 0.28630 0.29536 0.30291 0.31294 Eigenvalues --- 0.32193 0.32565 0.33921 0.34569 0.34674 Eigenvalues --- 0.34780 0.34799 0.34949 0.34997 0.35170 Eigenvalues --- 0.35517 0.35527 0.35582 0.35609 0.35634 Eigenvalues --- 0.35700 0.35755 0.35805 0.35999 0.36211 Eigenvalues --- 0.36331 0.40711 0.42225 0.42827 0.42840 Eigenvalues --- 0.43286 0.43367 0.44932 0.46095 0.46403 Eigenvalues --- 0.46794 0.47105 0.47530 0.47985 0.48162 Eigenvalues --- 0.48305 0.49276 0.49904 0.50550 0.52199 Eigenvalues --- 0.53004 0.53366 0.55341 0.56406 0.61517 Eigenvalues --- 0.63475 0.67017 1.29826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.26769100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55786 0.44214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 -0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 -0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R29 2.61110 0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 -0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 -0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 -0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 -0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 0.00000 0.00000 1.79603 A8 1.79402 -0.00000 -0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 -0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 -0.00000 -0.00000 0.00000 0.00000 1.92200 A13 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 0.00000 -0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 -0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 -0.00000 -0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 -0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 -0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 0.00000 -0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 -0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 -0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 -0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 -0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 0.00000 -0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 -0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.863920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747301 -1.743837 2.565061 2 9 0 -3.543914 -1.092384 1.743312 3 9 0 -7.012267 -1.094044 -1.394645 4 8 0 -0.864938 0.257825 -1.278710 5 7 0 -2.114334 2.041050 0.697267 6 7 0 1.541053 -1.028291 0.241958 7 7 0 -1.823942 2.732774 -0.429224 8 7 0 -3.466206 3.759433 0.714481 9 7 0 8.629806 0.991807 -1.645800 10 6 0 -1.554005 -0.222507 -0.148059 11 6 0 -0.891256 -1.574431 0.258625 12 6 0 -1.417102 0.803479 1.000068 13 6 0 -3.033843 -0.459028 -0.479764 14 6 0 -0.807067 -2.534097 -0.932210 15 6 0 0.474436 -1.400004 0.874066 16 6 0 -3.958614 -0.880205 0.471248 17 6 0 -3.520153 -0.263898 -1.771321 18 6 0 2.646798 -0.984817 1.067094 19 6 0 -5.295200 -1.101239 0.199454 20 6 0 -4.854836 -0.472609 -2.096977 21 6 0 -3.095969 2.667835 1.360341 22 6 0 2.403125 -1.339576 2.362626 23 6 0 -5.719291 -0.887640 -1.100507 24 6 0 3.942754 -0.568977 0.499847 25 6 0 -2.662296 3.750476 -0.374522 26 6 0 5.123737 -0.629120 1.248042 27 6 0 4.000763 -0.101222 -0.816940 28 6 0 6.329852 -0.228332 0.701868 29 6 0 5.202472 0.301207 -1.373885 30 6 0 6.374303 0.240242 -0.615009 31 6 0 7.622244 0.655963 -1.185729 32 1 0 -1.536910 -2.014345 1.022444 33 1 0 -0.359598 1.030082 1.142997 34 1 0 -1.830293 0.414700 1.928983 35 1 0 -0.148690 -2.126440 -1.698762 36 1 0 -1.794592 -2.698526 -1.367345 37 1 0 -0.410370 -3.498508 -0.607878 38 1 0 -1.055018 1.212108 -1.357861 39 1 0 -2.820815 0.053026 -2.534425 40 1 0 -5.976132 -1.427352 0.974993 41 1 0 -5.224471 -0.319188 -3.103415 42 1 0 -3.498444 2.302307 2.294191 43 1 0 3.089270 -1.380420 3.194719 44 1 0 -2.688793 4.508212 -1.144569 45 1 0 5.108274 -0.998607 2.266783 46 1 0 3.087375 -0.056772 -1.396402 47 1 0 7.239433 -0.279298 1.288882 48 1 0 5.237961 0.664005 -2.394609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417486 0.000000 3 F 8.735696 4.677205 0.000000 4 O 4.623910 4.258238 6.295287 0.000000 5 N 5.099312 3.599488 6.180182 2.940301 0.000000 6 N 2.557119 5.302364 8.708736 3.123351 4.794791 7 N 5.968004 4.723350 6.518840 2.786878 1.353436 8 N 7.173860 4.960308 6.370180 4.795901 2.186479 9 N 9.346069 12.807396 15.782532 9.530144 11.046603 10 C 3.869299 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690889 2.944492 6.375038 2.407375 1.452379 13 C 5.021827 2.367145 4.131357 2.419988 2.912265 14 C 3.907874 4.089900 6.386869 2.813936 5.029524 15 C 1.747038 4.122785 7.828881 3.029317 4.309739 16 C 5.222600 1.354674 3.584979 3.732063 3.462107 17 C 6.261437 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228463 9.968431 4.402186 5.653408 19 C 6.520801 2.334647 2.342973 4.864077 4.498856 20 C 7.398281 4.104930 2.352436 4.137920 4.651519 21 C 5.973686 3.806122 6.089259 4.213104 1.340199 22 C 1.716439 5.984307 10.140364 5.146966 5.882984 23 C 7.482397 3.586292 1.341979 4.990851 4.980454 24 C 3.982000 7.607256 11.130016 5.192376 6.598449 25 C 7.103096 5.358709 6.590316 4.030715 2.090724 26 C 4.704288 8.694140 12.429100 6.560135 7.734523 27 C 4.972035 8.028663 11.072771 4.900733 6.654064 28 C 6.077263 9.966064 13.533549 7.478237 8.743820 29 C 6.288566 9.389264 12.294186 6.068312 7.800794 30 C 6.761107 10.281468 13.475473 7.269622 8.776214 31 C 8.190990 11.675576 14.740254 8.497024 10.013247 32 H 2.769560 2.323301 6.055477 3.302971 4.109184 33 H 3.307887 3.873643 7.430312 2.591605 2.073604 34 H 3.421676 2.289601 6.338427 3.353478 2.059810 35 H 4.373714 4.944157 6.947446 2.524712 5.193523 36 H 4.778752 3.913567 5.458868 3.100342 5.179618 37 H 3.806129 4.597459 7.070042 3.842744 5.940842 38 H 5.232140 4.595928 6.388153 0.976243 2.456186 39 H 6.478034 4.487078 4.492565 2.333285 3.859429 40 H 6.916143 2.572587 2.607652 5.834664 5.198118 41 H 8.356034 5.187761 2.591623 4.761094 5.448748 42 H 5.871201 3.439398 6.122880 4.886807 2.129362 43 H 2.452215 6.796225 11.098888 6.191217 6.709786 44 H 8.040909 6.359069 7.080977 4.627119 3.131972 45 H 4.434233 8.668516 12.661858 7.058923 7.991806 46 H 4.900544 7.409743 10.152768 3.966560 5.986826 47 H 6.776525 10.823502 14.525016 8.518325 9.655413 48 H 7.110701 9.865527 12.416068 6.217362 8.093961 6 7 8 9 10 6 N 0.000000 7 N 5.091099 0.000000 8 N 6.943935 2.249248 0.000000 9 N 7.608867 10.667328 12.631080 0.000000 10 C 3.221923 2.980873 4.500704 10.364738 0.000000 11 C 2.492925 4.460387 5.940394 10.043059 1.559592 12 C 3.561011 2.435276 3.608054 10.391172 1.545828 13 C 4.666328 3.413797 4.405516 11.811235 1.534891 14 C 3.026515 5.387667 7.027882 10.099296 2.552696 15 C 1.294373 4.905197 6.494145 8.864567 2.558479 16 C 5.506437 4.292002 4.672030 12.901730 2.568706 17 C 5.500309 3.695727 4.729621 12.215321 2.549987 18 C 1.380366 6.003913 7.746035 6.860265 4.438970 19 C 6.836774 5.210040 5.218870 14.201817 3.858688 20 C 6.832774 4.716163 5.267140 13.571428 3.841395 21 C 6.034410 2.196545 1.321286 12.220465 3.606522 22 C 2.310259 6.499735 7.947662 7.763658 4.817703 23 C 7.384754 5.360201 5.474108 14.481929 4.324253 24 C 2.458788 6.709658 8.583349 5.385937 5.545645 25 C 6.394123 1.319677 1.353617 11.693501 4.130882 26 C 3.742615 7.898468 9.660808 4.826412 6.834228 27 C 2.833883 6.489148 8.544327 4.828019 5.596209 28 C 4.876889 8.748250 10.576633 3.505721 7.929540 29 C 4.217168 7.495025 9.563816 3.506777 6.886720 30 C 5.069898 8.570791 10.535077 2.591270 7.955516 31 C 6.469612 9.701334 11.670306 1.157428 9.276423 32 H 3.324954 4.972410 6.095371 10.932457 2.140340 33 H 2.942999 2.741413 4.157403 9.412133 2.159262 34 H 4.036614 3.306757 3.916435 11.069138 2.190084 35 H 2.797777 5.294351 7.174479 9.316022 2.829231 36 H 4.062767 5.511801 6.988099 11.061834 2.770417 37 H 3.260712 6.392102 7.985266 10.147167 3.500217 38 H 3.783966 1.940628 4.073978 9.691608 1.941836 39 H 5.282371 3.550588 4.970853 11.523354 2.715781 40 H 7.563377 6.043107 5.768044 15.035103 4.718910 41 H 7.580677 5.294276 5.856874 13.992296 4.713363 42 H 6.379740 3.225871 2.149358 12.819337 4.014986 43 H 3.352576 7.361452 8.691601 7.730177 5.837373 44 H 7.104008 2.100444 2.149676 11.862842 4.965931 45 H 4.101933 8.321495 9.928257 5.627721 7.128797 46 H 2.453403 5.730448 7.872018 5.646261 4.809182 47 H 5.841967 9.704084 11.456526 3.487292 8.910252 48 H 4.845873 7.616628 9.747340 3.488952 7.208585 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904517 3.077198 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825873 4.481561 17 C 3.570613 3.639054 1.393805 3.635759 4.923977 18 C 3.676832 4.440471 5.910914 4.280966 2.220089 19 C 4.429688 4.394152 2.446938 4.845315 5.816619 20 C 4.740553 4.799802 2.435483 4.689440 6.171572 21 C 4.906257 2.534603 3.628652 6.128210 5.434296 22 C 3.915983 4.587307 6.197997 4.752701 2.437069 23 C 5.062494 5.077512 2.789383 5.183540 6.521021 24 C 4.943356 5.555350 7.045894 5.336036 3.586066 25 C 5.647308 3.482068 4.227179 6.576377 6.158369 26 C 6.168687 6.700478 8.340285 6.599763 4.727591 27 C 5.221018 5.785608 7.051765 5.389564 4.120839 28 C 7.358861 7.821052 9.440776 7.676091 5.973974 29 C 6.581537 7.050298 8.319513 6.659474 5.504701 30 C 7.539536 7.976948 9.435066 7.705170 6.302077 31 C 8.918548 9.301035 10.737495 9.016321 7.717572 32 H 1.092618 2.820459 2.629914 2.150229 2.108304 33 H 2.801475 1.090914 3.464447 4.148504 2.583264 34 H 2.761979 1.088466 2.830900 4.234244 3.117335 35 H 2.165059 4.180547 3.548285 1.089608 2.745075 36 H 2.173335 4.243958 2.709039 1.091597 3.443627 37 H 2.164290 4.701712 4.017146 1.092084 2.717123 38 H 3.225623 2.420313 2.734867 3.778453 3.760832 39 H 3.764697 3.876368 2.128195 3.649037 4.958607 40 H 5.137196 5.075627 3.422139 5.619746 6.451416 41 H 5.626340 5.709204 3.420811 5.397537 7.033211 42 H 5.096083 2.872842 3.941528 6.406557 5.613167 43 H 4.950038 5.467476 7.200229 5.791714 3.496165 44 H 6.496048 4.465614 5.023395 7.292468 6.999137 45 H 6.352844 6.887134 8.609804 6.898010 4.855227 46 H 4.568578 5.174303 6.202527 4.638889 3.713051 47 H 8.297403 8.728770 10.425959 8.646591 6.869734 48 H 7.043972 7.472159 8.564495 6.993485 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633057 6.826977 0.000000 19 C 1.381734 2.781346 7.990099 0.000000 20 C 2.750477 1.389601 8.157709 2.421299 0.000000 21 C 3.758088 4.310719 6.812285 4.515551 4.990897 22 C 6.652824 7.302865 1.365149 8.000021 8.562575 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907547 7.806808 1.474515 9.258149 9.173351 25 C 4.882517 4.336146 7.258632 5.549844 5.060487 26 C 9.118967 9.163339 2.508882 10.482208 10.525473 27 C 8.100489 7.582973 2.482649 9.404680 8.955337 28 C 10.311676 10.155812 3.777638 11.668599 11.532149 29 C 9.419435 8.749943 3.760813 10.707164 10.112918 30 C 10.450097 9.974541 4.269020 11.774557 11.348918 31 C 11.799223 11.195628 5.702845 13.109800 12.561114 32 H 2.730337 3.847394 4.308751 3.954215 4.807949 33 H 4.129571 4.489626 3.619944 5.458294 5.741314 34 H 2.886437 4.124120 4.769260 4.158716 5.113074 35 H 4.558241 3.852414 4.094877 5.580396 5.004153 36 H 3.371900 3.011340 5.346891 4.154568 3.853850 37 H 4.539830 4.635413 4.297726 5.500931 5.579136 38 H 4.019239 2.902832 4.940681 5.075031 4.221751 39 H 3.346577 1.082517 6.628940 3.863807 2.145902 40 H 2.150235 3.863638 8.634770 1.082349 3.406734 41 H 3.833451 2.163846 8.932697 3.394930 1.083091 42 H 3.696384 4.807729 7.076366 4.381824 5.368641 43 H 7.572330 8.342221 2.208861 8.907799 9.588273 44 H 5.767004 4.884364 7.970781 6.329747 5.514290 45 H 9.243723 9.554885 2.738303 10.607386 10.889565 46 H 7.335674 6.621397 2.669118 8.596815 7.983886 47 H 11.243926 11.186321 4.651800 12.608706 12.560763 48 H 9.755753 8.829159 4.627757 10.990574 10.160956 21 22 23 24 25 21 C 0.000000 22 C 6.877787 0.000000 23 C 5.057568 8.841447 0.000000 24 C 7.794935 2.536578 9.798866 0.000000 25 C 2.090439 7.684992 5.602177 7.940332 0.000000 26 C 8.856980 3.024694 11.097467 1.399334 9.079421 27 C 7.922868 3.767706 9.755937 1.398602 7.708934 28 C 9.882685 4.405924 12.201028 2.419729 9.891827 29 C 9.052130 4.948740 10.989677 2.419707 8.645852 30 C 9.974029 5.208876 12.155773 2.794668 9.697406 31 C 11.198670 6.619079 13.430805 4.228510 10.770601 32 H 4.946479 4.216074 4.823764 5.691126 6.037481 33 H 3.196436 3.838673 6.118601 4.634745 3.873736 34 H 2.646111 4.602974 5.098843 6.028111 4.138328 35 H 6.405438 4.860637 5.737955 4.898927 6.527631 36 H 6.158870 5.777565 4.330563 6.398322 6.582418 37 H 7.007861 4.626082 5.936662 5.362732 7.594300 38 H 3.697735 5.684354 5.121583 5.621483 3.161267 39 H 4.699164 7.294518 3.367809 7.439056 4.285026 40 H 5.021393 8.493833 2.159851 9.967290 6.293854 41 H 5.777365 9.439228 2.140006 9.853116 5.529354 42 H 1.080589 6.935165 5.160609 8.175290 3.149344 43 H 7.616462 1.079278 9.812367 2.940954 8.493885 44 H 3.134861 8.510269 6.188786 8.512306 1.080665 45 H 9.031834 2.728236 11.339625 2.159880 9.482196 46 H 7.297730 4.030395 8.850721 2.142379 6.971233 47 H 10.747616 5.066260 13.191201 3.402144 10.818976 48 H 9.357851 5.889136 11.141978 3.402306 8.719009 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806906 6.140782 8.073324 7.518208 8.387592 33 H 5.729829 4.912631 6.821065 6.148380 7.004273 34 H 7.064827 6.465870 8.276912 7.770560 8.591724 35 H 6.222870 4.700753 7.165008 5.885062 7.023186 36 H 7.680233 6.374564 8.740142 7.612973 8.713966 37 H 6.504166 5.571656 7.605266 6.821187 7.746617 38 H 6.953982 5.251509 7.800875 6.323463 7.529353 39 H 8.825434 7.036154 9.710172 8.110584 9.395179 40 H 11.131884 10.222919 12.367275 11.552764 12.563527 41 H 11.230167 9.506861 12.165147 10.587602 11.875886 42 H 9.166771 8.467242 10.273024 9.652209 10.496985 43 H 2.914285 4.308199 4.247703 5.307131 5.285074 44 H 9.651549 8.130460 10.352784 8.945588 10.031735 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323024 3.266364 0.000000 34 H 9.955406 2.609243 1.777474 0.000000 35 H 8.269969 3.056907 4.252494 4.737690 0.000000 36 H 9.998119 2.499119 4.718426 4.534229 1.773728 37 H 9.061811 2.475840 4.855540 4.874940 1.772307 38 H 8.696770 4.038326 2.602122 3.469907 3.476139 39 H 10.547037 4.309728 4.531629 4.586278 3.548049 40 H 13.925687 4.478114 6.132917 4.635864 6.449556 41 H 13.025611 5.787433 6.596934 6.114250 5.568012 42 H 11.768178 4.909016 3.577172 2.545420 6.839468 43 H 6.624427 5.149969 4.681321 5.387638 5.914988 44 H 11.007226 6.968969 4.770273 5.190431 7.125858 45 H 4.580118 6.836561 5.939368 7.089094 6.680810 46 H 4.595369 5.573771 4.417173 5.955160 3.853189 47 H 2.673005 8.950172 7.712395 9.118734 8.180606 48 H 2.673250 8.046657 6.631843 8.289500 6.106292 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979964 4.813309 0.000000 39 H 3.160102 4.704807 2.417811 0.000000 40 H 4.958600 6.145965 6.051968 4.946065 0.000000 41 H 4.520980 6.285805 4.772437 2.497970 4.292602 42 H 6.427930 7.183847 4.527289 5.369728 4.667931 43 H 6.811897 5.585116 6.679993 8.355056 9.333322 44 H 7.265417 8.341871 3.684972 4.668813 7.108449 45 H 7.984119 6.705863 7.484081 9.328878 11.167659 46 H 5.550974 4.970064 4.332547 6.017795 9.468324 47 H 9.722233 8.513548 8.833316 10.767391 13.269052 48 H 7.862486 7.240343 6.401316 8.083113 11.894700 41 42 43 44 45 41 H 0.000000 42 H 6.243841 0.000000 43 H 10.483844 7.600750 0.000000 44 H 5.794008 4.164927 9.321556 0.000000 45 H 11.664743 9.218046 2.254601 10.136894 0.000000 46 H 8.489378 7.909408 4.778121 7.366587 4.288357 47 H 13.215248 11.089515 4.697717 11.287675 2.452659 48 H 10.532405 10.049560 6.327491 8.897975 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747189 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4853376131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3160. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2794 2547. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2542. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2497 1010. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000575 -0.000002729 -0.000001891 2 9 0.000000393 -0.000002024 -0.000000363 3 9 -0.000000234 0.000001176 0.000000307 4 8 -0.000000241 0.000001315 0.000000552 5 7 0.000000040 -0.000000796 0.000002694 6 7 0.000000005 -0.000000259 -0.000001283 7 7 -0.000000094 0.000000464 0.000003428 8 7 -0.000000069 -0.000001042 0.000004772 9 7 -0.000000362 0.000002056 -0.000000582 10 6 -0.000000040 0.000000087 0.000000135 11 6 0.000000155 -0.000000370 -0.000001400 12 6 0.000000185 -0.000001155 0.000001222 13 6 -0.000000073 0.000000358 0.000000241 14 6 -0.000000090 0.000000944 -0.000002437 15 6 0.000000295 -0.000000880 -0.000001539 16 6 0.000000158 -0.000000673 -0.000000059 17 6 -0.000000364 0.000001737 0.000000476 18 6 0.000000262 -0.000001056 -0.000001497 19 6 0.000000060 -0.000000461 -0.000000045 20 6 -0.000000383 0.000002022 0.000000545 21 6 0.000000075 -0.000001586 0.000003540 22 6 0.000000498 -0.000002425 -0.000001794 23 6 -0.000000179 0.000000912 0.000000310 24 6 0.000000138 -0.000000395 -0.000001270 25 6 -0.000000176 0.000000259 0.000004590 26 6 0.000000294 -0.000001134 -0.000001589 27 6 -0.000000142 0.000001031 -0.000000841 28 6 0.000000137 -0.000000501 -0.000001480 29 6 -0.000000221 0.000001648 -0.000000588 30 6 -0.000000124 0.000000881 -0.000000933 31 6 -0.000000331 0.000001544 -0.000000665 32 1 0.000000276 -0.000001174 -0.000001734 33 1 0.000000197 -0.000001260 0.000001255 34 1 0.000000357 -0.000002154 0.000000914 35 1 -0.000000257 0.000001780 -0.000002138 36 1 -0.000000170 0.000001360 -0.000002427 37 1 0.000000021 0.000000611 -0.000003554 38 1 -0.000000322 0.000001393 0.000001596 39 1 -0.000000512 0.000002577 0.000000713 40 1 0.000000257 -0.000001306 -0.000000236 41 1 -0.000000599 0.000003077 0.000000797 42 1 0.000000352 -0.000002619 0.000003218 43 1 0.000000700 -0.000003303 -0.000001977 44 1 -0.000000408 0.000001096 0.000005441 45 1 0.000000489 -0.000002232 -0.000001977 46 1 -0.000000285 0.000001592 -0.000000581 47 1 0.000000264 -0.000001112 -0.000001635 48 1 -0.000000507 0.000002728 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005441 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000050 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 DE= 2.36D-11 DEPred=-6.86D-12 R=-3.45D+00 Trust test=-3.45D+00 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00101 0.00219 0.00302 0.00365 0.00561 Eigenvalues --- 0.00692 0.01010 0.01309 0.01526 0.01588 Eigenvalues --- 0.01827 0.01838 0.02037 0.02113 0.02122 Eigenvalues --- 0.02173 0.02186 0.02199 0.02214 0.02222 Eigenvalues --- 0.02228 0.02236 0.02242 0.02265 0.02275 Eigenvalues --- 0.02287 0.02304 0.02313 0.02331 0.02510 Eigenvalues --- 0.02533 0.02612 0.02882 0.02970 0.03939 Eigenvalues --- 0.04922 0.04979 0.05426 0.05585 0.05683 Eigenvalues --- 0.05728 0.05883 0.06359 0.06687 0.07335 Eigenvalues --- 0.07543 0.08123 0.08531 0.09365 0.12626 Eigenvalues --- 0.14550 0.14953 0.15452 0.15975 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16050 0.16095 0.16139 0.16742 0.16944 Eigenvalues --- 0.17798 0.19173 0.20729 0.21897 0.22132 Eigenvalues --- 0.22672 0.22897 0.23099 0.23832 0.24125 Eigenvalues --- 0.24165 0.24549 0.24830 0.24912 0.25036 Eigenvalues --- 0.25134 0.25853 0.26217 0.26875 0.27294 Eigenvalues --- 0.27683 0.28671 0.29529 0.30259 0.31321 Eigenvalues --- 0.32193 0.32624 0.34047 0.34570 0.34680 Eigenvalues --- 0.34772 0.34796 0.34907 0.34994 0.35179 Eigenvalues --- 0.35516 0.35523 0.35588 0.35616 0.35640 Eigenvalues --- 0.35698 0.35752 0.35806 0.35997 0.36217 Eigenvalues --- 0.36376 0.40640 0.42228 0.42827 0.42935 Eigenvalues --- 0.43276 0.43446 0.44966 0.46078 0.46420 Eigenvalues --- 0.46802 0.47106 0.47522 0.47992 0.48160 Eigenvalues --- 0.48300 0.49314 0.49916 0.50552 0.52206 Eigenvalues --- 0.53068 0.53460 0.55371 0.56377 0.61531 Eigenvalues --- 0.63514 0.67433 1.29794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-6.40579916D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00834748D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30143 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62596 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 -0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95760 A7 1.79603 -0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 0.00000 0.00000 1.94247 A26 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 -0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 0.00000 0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 -0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 0.00000 0.00000 0.00000 0.00000 2.16126 A42 2.13087 -0.00000 0.00000 -0.00000 -0.00000 2.13087 A43 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A46 2.07484 -0.00000 0.00000 -0.00000 -0.00000 2.07484 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 0.00000 -0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 0.00000 0.00000 2.12558 A51 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A54 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A55 2.14383 0.00000 0.00000 -0.00000 -0.00000 2.14383 A56 2.21121 0.00000 0.00000 0.00000 0.00000 2.21122 A57 1.92338 -0.00000 0.00000 0.00000 0.00000 1.92338 A58 2.11000 0.00000 0.00000 -0.00000 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0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.320961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747312 -1.743765 2.565084 2 9 0 -3.543933 -1.092397 1.743295 3 9 0 -7.012232 -1.094075 -1.394722 4 8 0 -0.864924 0.257883 -1.278665 5 7 0 -2.114385 2.041057 0.697317 6 7 0 1.541067 -1.028270 0.241965 7 7 0 -1.823973 2.732814 -0.429147 8 7 0 -3.466333 3.759380 0.714504 9 7 0 8.629842 0.991674 -1.645870 10 6 0 -1.554004 -0.222476 -0.148033 11 6 0 -0.891244 -1.574397 0.258643 12 6 0 -1.417133 0.803496 1.000111 13 6 0 -3.033833 -0.459011 -0.479765 14 6 0 -0.807051 -2.534057 -0.932196 15 6 0 0.474448 -1.399962 0.874081 16 6 0 -3.958615 -0.880211 0.471225 17 6 0 -3.520124 -0.263873 -1.771329 18 6 0 2.646813 -0.984788 1.067099 19 6 0 -5.295193 -1.101262 0.199406 20 6 0 -4.854798 -0.472600 -2.097009 21 6 0 -3.096079 2.667785 1.360359 22 6 0 2.403139 -1.339520 2.362638 23 6 0 -5.719265 -0.887655 -1.100559 24 6 0 3.942772 -0.568976 0.499838 25 6 0 -2.662373 3.750479 -0.374462 26 6 0 5.123753 -0.629089 1.248041 27 6 0 4.000789 -0.101283 -0.816971 28 6 0 6.329872 -0.228334 0.701851 29 6 0 5.202502 0.301112 -1.373931 30 6 0 6.374330 0.240175 -0.615048 31 6 0 7.622276 0.655860 -1.185784 32 1 0 -1.536895 -2.014319 1.022461 33 1 0 -0.359634 1.030117 1.143053 34 1 0 -1.830325 0.414699 1.929017 35 1 0 -0.148686 -2.126388 -1.698752 36 1 0 -1.794576 -2.698501 -1.367324 37 1 0 -0.410335 -3.498463 -0.607871 38 1 0 -1.055018 1.212164 -1.357807 39 1 0 -2.820778 0.053069 -2.534418 40 1 0 -5.976134 -1.427393 0.974930 41 1 0 -5.224418 -0.319173 -3.103452 42 1 0 -3.498580 2.302219 2.294183 43 1 0 3.089285 -1.380356 3.194730 44 1 0 -2.688868 4.508231 -1.144494 45 1 0 5.108285 -0.998526 2.266799 46 1 0 3.087403 -0.056855 -1.396438 47 1 0 7.239451 -0.279278 1.288870 48 1 0 5.237996 0.663861 -2.394672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417511 0.000000 3 F 8.735713 4.677205 0.000000 4 O 4.623884 4.258237 6.295288 0.000000 5 N 5.099289 3.599474 6.180177 2.940301 0.000000 6 N 2.557119 5.302388 8.708731 3.123347 4.794835 7 N 5.967972 4.723347 6.518853 2.786887 1.353435 8 N 7.173846 4.960259 6.370107 4.795887 2.186479 9 N 9.346070 12.807443 15.782519 9.530156 11.046726 10 C 3.869287 2.879878 5.666231 1.408511 2.480368 11 C 2.834294 3.077868 6.358523 2.391915 3.841877 12 C 3.690868 2.944489 6.375040 2.407373 1.452378 13 C 5.021828 2.367145 4.131357 2.419988 2.912259 14 C 3.907886 4.089885 6.386842 2.813951 5.029524 15 C 1.747039 4.122804 7.828883 3.029304 4.309747 16 C 5.222616 1.354675 3.584979 3.732063 3.462096 17 C 6.261435 3.611038 3.609139 2.750461 3.658281 18 C 2.535372 6.228496 9.968433 4.402174 5.653450 19 C 6.520821 2.334648 2.342973 4.864077 4.498847 20 C 7.398285 4.104930 2.352436 4.137921 4.651516 21 C 5.973675 3.806071 6.089197 4.213090 1.340200 22 C 1.716439 5.984340 10.140375 5.146942 5.882994 23 C 7.482411 3.586292 1.341978 4.990852 4.980449 24 C 3.982001 7.607293 11.130014 5.192371 6.598518 25 C 7.103070 5.358684 6.590289 4.030711 2.090723 26 C 4.704289 8.694177 12.429100 6.560123 7.734573 27 C 4.972037 8.028704 11.072762 4.900747 6.654175 28 C 6.077264 9.966104 13.533546 7.478231 8.743891 29 C 6.288567 9.389308 12.294174 6.068328 7.800918 30 C 6.761108 10.281511 13.475465 7.269628 8.776318 31 C 8.190991 11.675621 14.740243 8.497034 10.013362 32 H 2.769564 2.323304 6.055489 3.302972 4.109172 33 H 3.307858 3.873644 7.430314 2.591598 2.073604 34 H 3.421661 2.289603 6.338438 3.353478 2.059810 35 H 4.373729 4.944140 6.947400 2.524722 5.193527 36 H 4.778760 3.913536 5.458833 3.100374 5.179617 37 H 3.806147 4.597453 7.070025 3.842753 5.940841 38 H 5.232110 4.595925 6.388153 0.976243 2.456188 39 H 6.478025 4.487078 4.492564 2.333287 3.859430 40 H 6.916170 2.572587 2.607653 5.834664 5.198107 41 H 8.356035 5.187760 2.591623 4.761095 5.448746 42 H 5.871199 3.439324 6.122792 4.886787 2.129362 43 H 2.452214 6.796261 11.098904 6.191192 6.709793 44 H 8.040880 6.359048 7.080955 4.627119 3.131971 45 H 4.434234 8.668549 12.661864 7.058902 7.991827 46 H 4.900545 7.409783 10.152756 3.966588 5.986957 47 H 6.776526 10.823541 14.525014 8.518314 9.655472 48 H 7.110702 9.865571 12.416051 6.217389 8.094108 6 7 8 9 10 6 N 0.000000 7 N 5.091134 0.000000 8 N 6.943986 2.249249 0.000000 9 N 7.608866 10.667438 12.631272 0.000000 10 C 3.221935 2.980880 4.500683 10.364767 0.000000 11 C 2.492924 4.460393 5.940377 10.043056 1.559592 12 C 3.561053 2.435275 3.608053 10.391262 1.545829 13 C 4.666332 3.413806 4.405469 11.811249 1.534891 14 C 3.026500 5.387683 7.027856 10.099260 2.552697 15 C 1.294373 4.905200 6.494154 8.864566 2.558478 16 C 5.506448 4.292006 4.671973 12.901755 2.568705 17 C 5.500301 3.695743 4.729569 12.215311 2.549987 18 C 1.380367 6.003936 7.746097 6.860265 4.438979 19 C 6.836781 5.210047 5.218802 14.201832 3.858688 20 C 6.832764 4.716180 5.267077 13.571410 3.841395 21 C 6.034463 2.196546 1.321286 12.220638 3.606500 22 C 2.310259 6.499726 7.947693 7.763660 4.817700 23 C 7.384751 5.360214 5.474038 14.481923 4.324253 24 C 2.458788 6.709709 8.583449 5.385937 5.545661 25 C 6.394164 1.319677 1.353617 11.693657 4.130874 26 C 3.742616 7.898496 9.660895 4.826412 6.834237 27 C 2.833881 6.489250 8.544475 4.828019 5.596239 28 C 4.876889 8.748299 10.576751 3.505720 7.929555 29 C 4.217166 7.495142 9.563989 3.506777 6.886752 30 C 5.069898 8.570880 10.535234 2.591270 7.955541 31 C 6.469612 9.701436 11.670484 1.157428 9.276450 32 H 3.324953 4.972409 6.095340 10.932453 2.140339 33 H 2.943056 2.741401 4.157417 9.412239 2.159262 34 H 4.036655 3.306756 3.916434 11.069229 2.190087 35 H 2.797769 5.294368 7.174459 9.315990 2.829228 36 H 4.062757 5.511826 6.988062 11.061803 2.770424 37 H 3.260681 6.392115 7.985242 10.147097 3.500218 38 H 3.783975 1.940639 4.073969 9.691652 1.941837 39 H 5.282356 3.550609 4.970813 11.523333 2.715783 40 H 7.563388 6.043111 5.767975 15.035126 4.718909 41 H 7.580660 5.294295 5.856812 13.992261 4.713363 42 H 6.379796 3.225871 2.149358 12.819523 4.014956 43 H 3.352576 7.361437 8.691636 7.730182 5.837369 44 H 7.104045 2.100445 2.149675 11.862999 4.965927 45 H 4.101936 8.321492 9.928311 5.627721 7.128798 46 H 2.453399 5.730578 7.872178 5.646261 4.809221 47 H 5.841968 9.704119 11.456634 3.487292 8.910262 48 H 4.845870 7.616776 9.747542 3.488952 7.208624 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531709 3.904520 3.077185 0.000000 15 C 1.508080 2.906749 3.876380 2.488181 0.000000 16 C 3.152118 3.094143 1.391766 3.825853 4.481571 17 C 3.570612 3.639056 1.393806 3.635746 4.923971 18 C 3.676832 4.440507 5.910920 4.280957 2.220090 19 C 4.429687 4.394153 2.446938 4.845291 5.816628 20 C 4.740550 4.799805 2.435483 4.689420 6.171567 21 C 4.906239 2.534603 3.628606 6.128183 5.434307 22 C 3.915983 4.587317 6.198001 4.752701 2.437069 23 C 5.062492 5.077514 2.789384 5.183515 6.521022 24 C 4.943356 5.555406 7.045902 5.336018 3.586066 25 C 5.647303 3.482066 4.227160 6.576373 6.158373 26 C 6.168688 6.700519 8.340291 6.599755 4.727593 27 C 5.221015 5.785696 7.051779 5.389526 4.120838 28 C 7.358861 7.821107 9.440784 7.676075 5.973974 29 C 6.581533 7.050392 8.319528 6.659433 5.504699 30 C 7.539534 7.977027 9.435078 7.705139 6.302076 31 C 8.918545 9.301121 10.737508 9.016287 7.717571 32 H 1.092618 2.820448 2.629922 2.150229 2.108305 33 H 2.801479 1.090914 3.464446 4.148515 2.583278 34 H 2.761979 1.088466 2.830907 4.234241 3.117349 35 H 2.165059 4.180555 3.548260 1.089608 2.745079 36 H 2.173335 4.243960 2.709028 1.091597 3.443627 37 H 2.164290 4.701713 4.017141 1.092084 2.717118 38 H 3.225624 2.420312 2.734866 3.778466 3.760823 39 H 3.764696 3.876372 2.128196 3.649032 4.958596 40 H 5.137195 5.075627 3.422139 5.619720 6.451428 41 H 5.626336 5.709206 3.420811 5.397518 7.033203 42 H 5.096055 2.872841 3.941468 6.406514 5.613180 43 H 4.950038 5.467482 7.200234 5.791716 3.496165 44 H 6.496045 4.465613 5.023381 7.292470 6.999140 45 H 6.352847 6.887151 8.609807 6.898016 4.855230 46 H 4.568573 5.174407 6.202544 4.638838 3.713048 47 H 8.297404 8.728815 10.425965 8.646581 6.869735 48 H 7.043967 7.472268 8.564513 6.993433 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366684 0.000000 18 C 6.633075 6.826969 0.000000 19 C 1.381734 2.781346 7.990114 0.000000 20 C 2.750477 1.389601 8.157702 2.421299 0.000000 21 C 3.758031 4.310673 6.812349 4.515488 4.990842 22 C 6.652843 7.302859 1.365149 8.000041 8.562573 23 C 2.360180 2.382279 8.642883 1.383971 1.382927 24 C 7.907566 7.806799 1.474515 9.258163 9.173340 25 C 4.882491 4.336127 7.258672 5.549816 5.060464 26 C 9.118986 9.163328 2.508883 10.482223 10.525461 27 C 8.100511 7.582965 2.482649 9.404693 8.955322 28 C 10.311696 10.155801 3.777638 11.668615 11.532135 29 C 9.419458 8.749934 3.760813 10.707177 10.112901 30 C 10.450119 9.974531 4.269020 11.774572 11.348902 31 C 11.799247 11.195618 5.702845 13.109814 12.561096 32 H 2.730346 3.847405 4.308752 3.954225 4.807960 33 H 4.129573 4.489625 3.619991 5.458296 5.741313 34 H 2.886445 4.124129 4.769302 4.158726 5.113084 35 H 4.558214 3.852379 4.094875 5.580360 5.004110 36 H 3.371869 3.011337 5.346884 4.154531 3.853834 37 H 4.539822 4.635406 4.297702 5.500918 5.579125 38 H 4.019237 2.902832 4.940680 5.075030 4.221751 39 H 3.346577 1.082517 6.628923 3.863807 2.145902 40 H 2.150235 3.863638 8.634791 1.082349 3.406734 41 H 3.833450 2.163845 8.932682 3.394930 1.083091 42 H 3.696304 4.807668 7.076441 4.381734 5.368567 43 H 7.572351 8.342215 2.208862 8.907823 9.588273 44 H 5.766984 4.884351 7.970815 6.329724 5.514274 45 H 9.243741 9.554875 2.738304 10.607403 10.889557 46 H 7.335696 6.621391 2.669118 8.596826 7.983872 47 H 11.243947 11.186309 4.651800 12.608722 12.560749 48 H 9.755777 8.829152 4.627757 10.990586 10.160938 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 5.057507 8.841457 0.000000 24 C 7.795034 2.536578 9.798867 0.000000 25 C 2.090439 7.685000 5.602151 7.940406 0.000000 26 C 8.857067 3.024694 11.097468 1.399334 9.079476 27 C 7.923007 3.767708 9.755933 1.398602 7.709060 28 C 9.882798 4.405925 12.201027 2.419729 9.891909 29 C 9.052289 4.948743 10.989672 2.419708 8.646001 30 C 9.974175 5.208877 12.155770 2.794668 9.697531 31 C 11.198832 6.619081 13.430801 4.228510 10.770744 32 H 4.946446 4.216076 4.823775 5.691125 6.037466 33 H 3.196453 3.838682 6.118602 4.634816 3.873736 34 H 2.646110 4.602992 5.098853 6.028169 4.138327 35 H 6.405418 4.860644 5.737912 4.898915 6.527629 36 H 6.158830 5.777565 4.330531 6.398308 6.582415 37 H 7.007836 4.626078 5.936648 5.362691 7.594295 38 H 3.697727 5.684333 5.121583 5.621496 3.161266 39 H 4.699129 7.294503 3.367809 7.439037 4.285013 40 H 5.021329 8.493861 2.159851 9.967311 6.293825 41 H 5.777314 9.439220 2.140006 9.853095 5.529333 42 H 1.080589 6.935217 5.160524 8.175400 3.149344 43 H 7.616501 1.079278 9.812380 2.940955 8.493890 44 H 3.134860 8.510270 6.188765 8.512374 1.080665 45 H 9.031891 2.728236 11.339630 2.159880 9.482217 46 H 7.297879 4.030396 8.850716 2.142379 6.971381 47 H 10.747719 5.066261 13.191202 3.402144 10.819045 48 H 9.358033 5.889138 11.141970 3.402306 8.719191 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806906 6.140778 8.073323 7.518204 8.387589 33 H 5.729879 4.912743 6.821132 6.148497 7.004369 34 H 7.064873 6.465955 8.276971 7.770652 8.591804 35 H 6.222870 4.700716 7.164999 5.885022 7.023160 36 H 7.680226 6.374534 8.740130 7.612939 8.713941 37 H 6.504141 5.571586 7.605229 6.821112 7.746557 38 H 6.953982 5.251555 7.800886 6.323514 7.529386 39 H 8.825413 7.036137 9.710150 8.110566 9.395158 40 H 11.131907 10.222938 12.367299 11.552782 12.563549 41 H 11.230146 9.506835 12.165122 10.587571 11.875856 42 H 9.166876 8.467386 10.273154 9.652374 10.497142 43 H 2.914286 4.308202 4.247706 5.307136 5.285078 44 H 9.651597 8.130584 10.352859 8.945737 10.031857 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145295 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792682 0.000000 33 H 8.323127 3.266355 0.000000 34 H 9.955492 2.609228 1.777474 0.000000 35 H 8.269939 3.056908 4.252515 4.737694 0.000000 36 H 9.998090 2.499116 4.718437 4.534221 1.773728 37 H 9.061745 2.475844 4.855548 4.874937 1.772306 38 H 8.696810 4.038325 2.602114 3.469908 3.476149 39 H 10.547016 4.309738 4.531627 4.586287 3.548020 40 H 13.925709 4.478123 6.132919 4.635872 6.449521 41 H 13.025578 5.787444 6.596932 6.114260 5.567967 42 H 11.768352 4.908970 3.577196 2.545418 6.839436 43 H 6.624432 5.149971 4.681324 5.387654 5.914997 44 H 11.007368 6.968959 4.770270 5.190430 7.125861 45 H 4.580118 6.836565 5.939388 7.089119 6.680824 46 H 4.595369 5.573766 4.417305 5.955255 3.853133 47 H 2.673005 8.950172 7.712449 9.118785 8.180604 48 H 2.673250 8.046652 6.631976 8.289604 6.106238 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979992 4.813317 0.000000 39 H 3.160117 4.704806 2.417814 0.000000 40 H 4.958557 6.145950 6.051966 4.946065 0.000000 41 H 4.520968 6.285793 4.772438 2.497969 4.292602 42 H 6.427866 7.183807 4.527278 5.369681 4.667837 43 H 6.811897 5.585114 6.679969 8.355040 9.333356 44 H 7.265424 8.341871 3.684973 4.668806 7.108424 45 H 7.984125 6.705862 7.484064 9.328857 11.167685 46 H 5.550933 4.969977 4.332615 6.017781 9.468340 47 H 9.722225 8.513519 8.833318 10.767367 13.269077 48 H 7.862443 7.240252 6.401387 8.083096 11.894716 41 42 43 44 45 41 H 0.000000 42 H 6.243771 0.000000 43 H 10.483838 7.600810 0.000000 44 H 5.793993 4.164927 9.321554 0.000000 45 H 11.664727 9.218123 2.254598 10.136907 0.000000 46 H 8.489350 7.909557 4.778125 7.366735 4.288358 47 H 13.215223 11.089639 4.697718 11.287737 2.452658 48 H 10.532371 10.049744 6.327496 8.898163 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747203 0.0627361 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4846865568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000001 -0.000001 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.89D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2046 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2829 2635. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000417 -0.000002667 -0.000002224 2 9 0.000000302 -0.000001987 -0.000000505 3 9 -0.000000377 0.000001151 0.000000321 4 8 -0.000000390 0.000001136 0.000000291 5 7 -0.000000304 -0.000001226 0.000003183 6 7 0.000000548 -0.000000017 -0.000001333 7 7 -0.000000206 0.000000323 0.000003046 8 7 0.000000229 -0.000000768 0.000004598 9 7 -0.000000400 0.000002102 -0.000000562 10 6 0.000000102 0.000000008 0.000000435 11 6 -0.000000033 -0.000000104 -0.000001327 12 6 0.000000214 -0.000001053 0.000001106 13 6 -0.000000236 0.000000470 -0.000000212 14 6 0.000000015 0.000000826 -0.000002627 15 6 0.000000217 -0.000001251 -0.000001080 16 6 0.000000033 -0.000000795 0.000000317 17 6 -0.000000264 0.000001744 0.000000678 18 6 -0.000000226 -0.000001191 -0.000001769 19 6 0.000000231 -0.000000413 0.000000107 20 6 -0.000000576 0.000001985 0.000000617 21 6 0.000000643 -0.000001917 0.000003564 22 6 0.000000702 -0.000002450 -0.000001541 23 6 0.000000087 0.000001044 0.000000045 24 6 0.000000227 -0.000000344 -0.000001326 25 6 -0.000000609 0.000000682 0.000004739 26 6 0.000000429 -0.000001160 -0.000001582 27 6 -0.000000272 0.000001064 -0.000000907 28 6 0.000000021 -0.000000649 -0.000001077 29 6 -0.000000316 0.000001624 -0.000000564 30 6 -0.000000144 0.000000965 -0.000001101 31 6 -0.000000148 0.000001552 -0.000000738 32 1 0.000000370 -0.000001187 -0.000001797 33 1 0.000000129 -0.000001164 0.000001367 34 1 0.000000324 -0.000002282 0.000000866 35 1 -0.000000259 0.000001822 -0.000002114 36 1 -0.000000138 0.000001400 -0.000002393 37 1 -0.000000025 0.000000647 -0.000003518 38 1 -0.000000186 0.000001430 0.000001683 39 1 -0.000000417 0.000002523 0.000000763 40 1 0.000000240 -0.000001319 -0.000000245 41 1 -0.000000643 0.000003071 0.000000782 42 1 0.000000312 -0.000002509 0.000003196 43 1 0.000000721 -0.000003242 -0.000002037 44 1 -0.000000363 0.000001092 0.000005361 45 1 0.000000459 -0.000002235 -0.000002012 46 1 -0.000000234 0.000001585 -0.000000543 47 1 0.000000307 -0.000001089 -0.000001648 48 1 -0.000000515 0.000002768 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005361 RMS 0.000001488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000432 RMS 0.000000094 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 72 DE= 5.00D-12 DEPred=-3.32D-11 R=-1.51D-01 Trust test=-1.51D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00101 0.00280 0.00285 0.00369 0.00543 Eigenvalues --- 0.00674 0.01010 0.01288 0.01524 0.01588 Eigenvalues --- 0.01836 0.01842 0.02040 0.02115 0.02123 Eigenvalues --- 0.02173 0.02186 0.02202 0.02214 0.02222 Eigenvalues --- 0.02229 0.02236 0.02244 0.02265 0.02276 Eigenvalues --- 0.02289 0.02305 0.02313 0.02331 0.02507 Eigenvalues --- 0.02533 0.02620 0.02877 0.02953 0.03944 Eigenvalues --- 0.04928 0.04984 0.05426 0.05585 0.05679 Eigenvalues --- 0.05730 0.05882 0.06350 0.06681 0.07333 Eigenvalues --- 0.07551 0.08157 0.08479 0.09374 0.12537 Eigenvalues --- 0.14549 0.14939 0.15519 0.15976 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16014 Eigenvalues --- 0.16054 0.16089 0.16141 0.16750 0.16954 Eigenvalues --- 0.17801 0.19210 0.20684 0.21874 0.22165 Eigenvalues --- 0.22659 0.22977 0.23124 0.23868 0.24141 Eigenvalues --- 0.24170 0.24551 0.24841 0.24916 0.25036 Eigenvalues --- 0.25144 0.25851 0.26237 0.26861 0.27298 Eigenvalues --- 0.27655 0.28645 0.29535 0.30261 0.31378 Eigenvalues --- 0.32208 0.32636 0.33937 0.34571 0.34663 Eigenvalues --- 0.34773 0.34796 0.34915 0.34995 0.35192 Eigenvalues --- 0.35516 0.35525 0.35579 0.35612 0.35635 Eigenvalues --- 0.35698 0.35753 0.35805 0.36000 0.36216 Eigenvalues --- 0.36334 0.40667 0.42221 0.42820 0.42884 Eigenvalues --- 0.43286 0.43509 0.44969 0.46250 0.46431 Eigenvalues --- 0.46792 0.47104 0.47526 0.47994 0.48155 Eigenvalues --- 0.48302 0.49229 0.49970 0.50547 0.52305 Eigenvalues --- 0.53078 0.53388 0.55355 0.56409 0.61505 Eigenvalues --- 0.63510 0.67289 1.29785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.25333890D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34672 0.65328 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30143 -0.00000 -0.00000 0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 -0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 0.00000 -0.00000 2.61110 R30 2.62596 0.00000 0.00000 -0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 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0.00162 D80 -3.13980 -0.00000 -0.00000 -0.00000 -0.00000 -3.13980 D81 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14096 0.00000 -0.00000 0.00000 -0.00000 -3.14096 D83 3.13258 -0.00000 -0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 -0.00000 -0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 -0.00000 -0.00000 0.00000 0.00000 0.00187 D86 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D87 3.13832 -0.00000 -0.00000 0.00000 -0.00000 3.13832 D88 0.00276 -0.00000 -0.00000 0.00000 0.00000 0.00276 D89 -3.03099 -0.00000 0.00001 0.00002 0.00003 -3.03096 D90 0.11131 0.00000 0.00002 0.00002 0.00003 0.11134 D91 0.11594 0.00000 0.00002 0.00002 0.00004 0.11598 D92 -3.02494 0.00000 0.00002 0.00002 0.00004 -3.02490 D93 -3.14149 -0.00000 0.00000 -0.00000 0.00000 -3.14149 D94 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00160 D95 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D96 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D97 3.14100 0.00000 -0.00000 0.00000 0.00000 3.14100 D98 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D99 -0.00176 -0.00000 -0.00000 0.00000 -0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 0.00000 -0.00000 0.00000 -3.13575 D102 0.01326 0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D104 -3.12904 -0.00000 0.00000 0.00000 0.00000 -3.12904 D105 3.13684 -0.00000 -0.00000 0.00000 -0.00000 3.13684 D106 -0.00299 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D107 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D108 3.13929 0.00000 -0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 -0.00000 -0.00000 -0.00000 3.13150 D112 -0.00646 0.00000 -0.00000 -0.00000 -0.00000 -0.00646 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 -0.00000 0.00000 -0.00000 3.14047 D116 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00175 0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.034192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747307 -1.743800 2.565076 2 9 0 -3.543924 -1.092392 1.743304 3 9 0 -7.012250 -1.094062 -1.394683 4 8 0 -0.864931 0.257849 -1.278687 5 7 0 -2.114359 2.041055 0.697286 6 7 0 1.541059 -1.028281 0.241964 7 7 0 -1.823951 2.732792 -0.429191 8 7 0 -3.466262 3.759412 0.714481 9 7 0 8.629820 0.991748 -1.645836 10 6 0 -1.554005 -0.222494 -0.148045 11 6 0 -0.891251 -1.574416 0.258638 12 6 0 -1.417119 0.803488 1.000088 13 6 0 -3.033839 -0.459022 -0.479764 14 6 0 -0.807060 -2.534081 -0.932197 15 6 0 0.474442 -1.399984 0.874077 16 6 0 -3.958615 -0.880210 0.471237 17 6 0 -3.520139 -0.263888 -1.771324 18 6 0 2.646805 -0.984802 1.067098 19 6 0 -5.295197 -1.101253 0.199431 20 6 0 -4.854818 -0.472607 -2.096993 21 6 0 -3.096022 2.667815 1.360341 22 6 0 2.403133 -1.339547 2.362634 23 6 0 -5.719278 -0.887650 -1.100532 24 6 0 3.942762 -0.568975 0.499843 25 6 0 -2.662325 3.750479 -0.374502 26 6 0 5.123748 -0.629124 1.248034 27 6 0 4.000770 -0.101229 -0.816947 28 6 0 6.329864 -0.228351 0.701852 29 6 0 5.202481 0.301185 -1.373900 30 6 0 6.374314 0.240213 -0.615028 31 6 0 7.622257 0.655917 -1.185757 32 1 0 -1.536903 -2.014332 1.022458 33 1 0 -0.359618 1.030098 1.143027 34 1 0 -1.830314 0.414702 1.928998 35 1 0 -0.148689 -2.126420 -1.698751 36 1 0 -1.794585 -2.698518 -1.367328 37 1 0 -0.410354 -3.498489 -0.607866 38 1 0 -1.055014 1.212131 -1.357834 39 1 0 -2.820796 0.053044 -2.534421 40 1 0 -5.976134 -1.427375 0.974962 41 1 0 -5.224444 -0.319183 -3.103433 42 1 0 -3.498514 2.302271 2.294177 43 1 0 3.089279 -1.380384 3.194726 44 1 0 -2.688816 4.508222 -1.144542 45 1 0 5.108286 -0.998606 2.266776 46 1 0 3.087380 -0.056775 -1.396406 47 1 0 7.239448 -0.279323 1.288862 48 1 0 5.237969 0.663975 -2.394627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417501 0.000000 3 F 8.735707 4.677205 0.000000 4 O 4.623897 4.258238 6.295288 0.000000 5 N 5.099304 3.599486 6.180180 2.940300 0.000000 6 N 2.557119 5.302376 8.708733 3.123347 4.794811 7 N 5.967988 4.723355 6.518852 2.786882 1.353436 8 N 7.173856 4.960294 6.370150 4.795893 2.186479 9 N 9.346069 12.807419 15.782523 9.530147 11.046658 10 C 3.869294 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077866 6.358525 2.391915 3.841878 12 C 3.690881 2.944492 6.375038 2.407375 1.452379 13 C 5.021829 2.367145 4.131357 2.419988 2.912263 14 C 3.907879 4.089890 6.386856 2.813943 5.029524 15 C 1.747039 4.122795 7.828883 3.029310 4.309743 16 C 5.222610 1.354675 3.584979 3.732063 3.462104 17 C 6.261438 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228480 9.968432 4.402179 5.653428 19 C 6.520813 2.334647 2.342973 4.864077 4.498854 20 C 7.398285 4.104930 2.352436 4.137921 4.651516 21 C 5.973685 3.806105 6.089229 4.213096 1.340199 22 C 1.716439 5.984325 10.140371 5.146954 5.882991 23 C 7.482406 3.586292 1.341979 4.990851 4.980452 24 C 3.982001 7.607275 11.130015 5.192371 6.598481 25 C 7.103085 5.358705 6.590310 4.030712 2.090724 26 C 4.704289 8.694162 12.429101 6.560131 7.734557 27 C 4.972035 8.028680 11.072763 4.900733 6.654103 28 C 6.077263 9.966087 13.533548 7.478235 8.743862 29 C 6.288566 9.389282 12.294177 6.068313 7.800840 30 C 6.761107 10.281489 13.475468 7.269623 8.776261 31 C 8.190990 11.675598 14.740246 8.497026 10.013299 32 H 2.769562 2.323301 6.055485 3.302972 4.109179 33 H 3.307872 3.873643 7.430312 2.591604 2.073604 34 H 3.421675 2.289601 6.338429 3.353478 2.059810 35 H 4.373720 4.944146 6.947423 2.524717 5.193525 36 H 4.778755 3.913548 5.458850 3.100358 5.179617 37 H 3.806137 4.597452 7.070033 3.842748 5.940841 38 H 5.232123 4.595929 6.388156 0.976243 2.456185 39 H 6.478030 4.487078 4.492565 2.333285 3.859426 40 H 6.916158 2.572587 2.607653 5.834664 5.198116 41 H 8.356037 5.187761 2.591623 4.761095 5.448745 42 H 5.871208 3.439370 6.122835 4.886797 2.129362 43 H 2.452215 6.796245 11.098898 6.191204 6.709791 44 H 8.040895 6.359068 7.080976 4.627118 3.131971 45 H 4.434234 8.668538 12.661863 7.058917 7.991835 46 H 4.900544 7.409756 10.152757 3.966561 5.986862 47 H 6.776526 10.823526 14.525016 8.518322 9.655455 48 H 7.110701 9.865543 12.416055 6.217366 8.094009 6 7 8 9 10 6 N 0.000000 7 N 5.091111 0.000000 8 N 6.943957 2.249249 0.000000 9 N 7.608866 10.667371 12.631163 0.000000 10 C 3.221928 2.980877 4.500694 10.364751 0.000000 11 C 2.492924 4.460390 5.940387 10.043058 1.559592 12 C 3.561032 2.435276 3.608053 10.391215 1.545828 13 C 4.666330 3.413805 4.405496 11.811240 1.534891 14 C 3.026508 5.387675 7.027870 10.099280 2.552696 15 C 1.294373 4.905197 6.494150 8.864566 2.558478 16 C 5.506442 4.292010 4.672010 12.901741 2.568706 17 C 5.500305 3.695737 4.729596 12.215313 2.549987 18 C 1.380366 6.003920 7.746064 6.860265 4.438974 19 C 6.836777 5.210049 5.218845 14.201822 3.858688 20 C 6.832769 4.716174 5.267111 13.571416 3.841395 21 C 6.034436 2.196545 1.321286 12.220544 3.606512 22 C 2.310259 6.499729 7.947678 7.763659 4.817703 23 C 7.384752 5.360212 5.474079 14.481924 4.324253 24 C 2.458788 6.709676 8.583394 5.385937 5.545652 25 C 6.394139 1.319677 1.353617 11.693564 4.130879 26 C 3.742614 7.898487 9.660860 4.826412 6.834235 27 C 2.833883 6.489176 8.544378 4.828019 5.596218 28 C 4.876888 8.748276 10.576697 3.505721 7.929549 29 C 4.217168 7.495061 9.563879 3.506777 6.886731 30 C 5.069898 8.570825 10.535146 2.591270 7.955527 31 C 6.469612 9.701374 11.670384 1.157428 9.276435 32 H 3.324954 4.972411 6.095358 10.932455 2.140340 33 H 2.943027 2.741406 4.157409 9.412185 2.159262 34 H 4.036637 3.306757 3.916435 11.069184 2.190085 35 H 2.797773 5.294359 7.174469 9.316008 2.829230 36 H 4.062762 5.511814 6.988082 11.061820 2.770420 37 H 3.260699 6.392108 7.985255 10.147136 3.500217 38 H 3.783966 1.940632 4.073972 9.691622 1.941837 39 H 5.282363 3.550597 4.970830 11.523340 2.715782 40 H 7.563382 6.043116 5.768020 15.035113 4.718909 41 H 7.580669 5.294287 5.856843 13.992276 4.713363 42 H 6.379769 3.225871 2.149358 12.819426 4.014972 43 H 3.352576 7.361442 8.691619 7.730178 5.837372 44 H 7.104020 2.100445 2.149675 11.862901 4.965931 45 H 4.101932 8.321507 9.928304 5.627722 7.128803 46 H 2.453403 5.730477 7.872061 5.646261 4.809191 47 H 5.841966 9.704110 11.456593 3.487292 8.910260 48 H 4.845873 7.616669 9.747406 3.488951 7.208596 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077191 0.000000 15 C 1.508080 2.906745 3.876380 2.488181 0.000000 16 C 3.152117 3.094143 1.391766 3.825861 4.481566 17 C 3.570614 3.639054 1.393806 3.635754 4.923975 18 C 3.676832 4.440490 5.910917 4.280961 2.220089 19 C 4.429687 4.394153 2.446938 4.845301 5.816624 20 C 4.740553 4.799802 2.435483 4.689431 6.171571 21 C 4.906250 2.534603 3.628631 6.128197 5.434303 22 C 3.915983 4.587314 6.198000 4.752701 2.437069 23 C 5.062493 5.077512 2.789383 5.183527 6.521022 24 C 4.943356 5.555378 7.045898 5.336027 3.586066 25 C 5.647306 3.482067 4.227174 6.576376 6.158369 26 C 6.168686 6.700507 8.340290 6.599754 4.727591 27 C 5.221018 5.785642 7.051767 5.389553 4.120839 28 C 7.358860 7.821086 9.440781 7.676079 5.973973 29 C 6.581536 7.050336 8.319516 6.659461 5.504700 30 C 7.539535 7.976986 9.435070 7.705156 6.302076 31 C 8.918547 9.301076 10.737499 9.016306 7.717571 32 H 1.092618 2.820453 2.629919 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148510 2.583271 34 H 2.761979 1.088466 2.830900 4.234242 3.117345 35 H 2.165059 4.180552 3.548272 1.089608 2.745076 36 H 2.173335 4.243958 2.709033 1.091597 3.443627 37 H 2.164290 4.701712 4.017143 1.092084 2.717121 38 H 3.225623 2.420312 2.734869 3.778459 3.760825 39 H 3.764698 3.876368 2.128195 3.649037 4.958602 40 H 5.137195 5.075627 3.422139 5.619731 6.451422 41 H 5.626340 5.709203 3.420811 5.397530 7.033208 42 H 5.096071 2.872842 3.941499 6.406537 5.613177 43 H 4.950038 5.467481 7.200232 5.791715 3.496165 44 H 6.496047 4.465614 5.023393 7.292470 6.999136 45 H 6.352843 6.887158 8.609809 6.898002 4.855227 46 H 4.568578 5.174335 6.202528 4.638879 3.713051 47 H 8.297402 8.728804 10.425965 8.646579 6.869733 48 H 7.043972 7.472198 8.564497 6.993471 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633066 6.826973 0.000000 19 C 1.381734 2.781346 7.990106 0.000000 20 C 2.750477 1.389601 8.157705 2.421299 0.000000 21 C 3.758065 4.310695 6.812317 4.515524 4.990869 22 C 6.652835 7.302863 1.365149 8.000032 8.562576 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907556 7.806803 1.474515 9.258156 9.173345 25 C 4.882512 4.336139 7.258647 5.549839 5.060480 26 C 9.118979 9.163335 2.508882 10.482217 10.525468 27 C 8.100496 7.582965 2.482649 9.404683 8.955326 28 C 10.311688 10.155807 3.777638 11.668608 11.532142 29 C 9.419443 8.749934 3.760813 10.707167 10.112906 30 C 10.450107 9.974534 4.269020 11.774563 11.348908 31 C 11.799234 11.195621 5.702845 13.109806 12.561103 32 H 2.730342 3.847402 4.308751 3.954221 4.807957 33 H 4.129572 4.489626 3.619968 5.458294 5.741313 34 H 2.886438 4.124121 4.769285 4.158717 5.113075 35 H 4.558226 3.852398 4.094875 5.580376 5.004132 36 H 3.371882 3.011340 5.346887 4.154547 3.853843 37 H 4.539824 4.635411 4.297715 5.500923 5.579132 38 H 4.019240 2.902835 4.940676 5.075034 4.221754 39 H 3.346577 1.082517 6.628931 3.863807 2.145902 40 H 2.150235 3.863638 8.634780 1.082349 3.406734 41 H 3.833451 2.163846 8.932690 3.394930 1.083091 42 H 3.696348 4.807696 7.076406 4.381781 5.368601 43 H 7.572342 8.342219 2.208861 8.907813 9.588275 44 H 5.767003 4.884361 7.970791 6.329746 5.514289 45 H 9.243736 9.554882 2.738303 10.607398 10.889563 46 H 7.335678 6.621387 2.669118 8.596814 7.983874 47 H 11.243940 11.186317 4.651800 12.608717 12.560757 48 H 9.755759 8.829150 4.627757 10.990575 10.160942 21 22 23 24 25 21 C 0.000000 22 C 6.877808 0.000000 23 C 5.057539 8.841453 0.000000 24 C 7.794983 2.536578 9.798866 0.000000 25 C 2.090439 7.684994 5.602171 7.940361 0.000000 26 C 8.857034 3.024695 11.097469 1.399334 9.079453 27 C 7.922919 3.767706 9.755932 1.398602 7.708972 28 C 9.882749 4.405924 12.201028 2.419729 9.891870 29 C 9.052191 4.948741 10.989671 2.419707 8.645900 30 C 9.974097 5.208876 12.155770 2.794668 9.697456 31 C 11.198744 6.619079 13.430801 4.228510 10.770658 32 H 4.946465 4.216075 4.823771 5.691125 6.037476 33 H 3.196444 3.838678 6.118601 4.634781 3.873735 34 H 2.646112 4.602989 5.098844 6.028144 4.138328 35 H 6.405428 4.860640 5.737933 4.898921 6.527629 36 H 6.158851 5.777565 4.330546 6.398315 6.582418 37 H 7.007850 4.626080 5.936655 5.362713 7.594298 38 H 3.697730 5.684340 5.121586 5.621483 3.161265 39 H 4.699143 7.294511 3.367809 7.439044 4.285019 40 H 5.021368 8.493848 2.159851 9.967300 6.293850 41 H 5.777337 9.439225 2.140006 9.853105 5.529346 42 H 1.080589 6.935198 5.160566 8.175346 3.149344 43 H 7.616484 1.079278 9.812375 2.940954 8.493885 44 H 3.134861 8.510266 6.188785 8.512330 1.080665 45 H 9.031884 2.728237 11.339630 2.159880 9.482222 46 H 7.297774 4.030394 8.850713 2.142379 6.971268 47 H 10.747682 5.066261 13.191203 3.402144 10.819019 48 H 9.357914 5.889136 11.141969 3.402306 8.719062 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140781 8.073322 7.518207 8.387591 33 H 5.729864 4.912675 6.821107 6.148429 7.004321 34 H 7.064862 6.465906 8.276951 7.770600 8.591766 35 H 6.222864 4.700743 7.164999 5.885050 7.023174 36 H 7.680224 6.374556 8.740132 7.612962 8.713955 37 H 6.504146 5.571634 7.605242 6.821162 7.746591 38 H 6.953982 5.251516 7.800879 6.323474 7.529362 39 H 8.825423 7.036141 9.710161 8.110570 9.395166 40 H 11.131897 10.222925 12.367289 11.552770 12.563537 41 H 11.230157 9.506845 12.165134 10.587583 11.875869 42 H 9.166837 8.467300 10.273100 9.652277 10.497061 43 H 2.914287 4.308199 4.247705 5.307131 5.285075 44 H 9.651575 8.130493 10.352820 8.945632 10.031780 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323075 3.266358 0.000000 34 H 9.955450 2.609235 1.777474 0.000000 35 H 8.269956 3.056907 4.252506 4.737692 0.000000 36 H 9.998106 2.499118 4.718431 4.534223 1.773728 37 H 9.061782 2.475842 4.855544 4.874939 1.772307 38 H 8.696782 4.038325 2.602118 3.469906 3.476144 39 H 10.547024 4.309735 4.531628 4.586279 3.548037 40 H 13.925697 4.478118 6.132917 4.635865 6.449536 41 H 13.025592 5.787441 6.596933 6.114251 5.567992 42 H 11.768262 4.908997 3.577184 2.545420 6.839453 43 H 6.624428 5.149970 4.681322 5.387652 5.914992 44 H 11.007279 6.968967 4.770270 5.190431 7.125859 45 H 4.580118 6.836560 5.939395 7.089126 6.680805 46 H 4.595369 5.573771 4.417217 5.955193 3.853179 47 H 2.673005 8.950171 7.712435 9.118774 8.180597 48 H 2.673250 8.046656 6.631893 8.289541 6.106278 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979979 4.813313 0.000000 39 H 3.160112 4.704809 2.417814 0.000000 40 H 4.958575 6.145955 6.051971 4.946065 0.000000 41 H 4.520976 6.285802 4.772441 2.497970 4.292602 42 H 6.427899 7.183829 4.527282 5.369700 4.667888 43 H 6.811897 5.585115 6.679978 8.355048 9.333341 44 H 7.265423 8.341872 3.684971 4.668810 7.108449 45 H 7.984112 6.705846 7.484078 9.328869 11.167675 46 H 5.550967 4.970044 4.332555 6.017780 9.468326 47 H 9.722222 8.513524 8.833319 10.767380 13.269067 48 H 7.862475 7.240316 6.401331 8.083098 11.894703 41 42 43 44 45 41 H 0.000000 42 H 6.243801 0.000000 43 H 10.483842 7.600786 0.000000 44 H 5.794006 4.164927 9.321550 0.000000 45 H 11.664736 9.218110 2.254603 10.136914 0.000000 46 H 8.489359 7.909457 4.778121 7.366618 4.288357 47 H 13.215236 11.089595 4.697718 11.287713 2.452659 48 H 10.532383 10.049628 6.327491 8.898026 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747193 0.0627364 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4849526899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000616 -0.000002692 -0.000001961 2 9 0.000000384 -0.000002019 -0.000000325 3 9 -0.000000231 0.000001179 0.000000334 4 8 -0.000000299 0.000001259 0.000000516 5 7 -0.000000143 -0.000000930 0.000002964 6 7 0.000000252 -0.000000209 -0.000001459 7 7 0.000000008 0.000000435 0.000003163 8 7 -0.000000011 -0.000001082 0.000004856 9 7 -0.000000247 0.000002106 -0.000000615 10 6 -0.000000030 0.000000053 0.000000171 11 6 0.000000017 -0.000000286 -0.000001450 12 6 0.000000224 -0.000001209 0.000001226 13 6 -0.000000107 0.000000400 0.000000154 14 6 -0.000000060 0.000000933 -0.000002497 15 6 0.000000124 -0.000000987 -0.000001313 16 6 0.000000042 -0.000000680 -0.000000156 17 6 -0.000000273 0.000001722 0.000000625 18 6 0.000000131 -0.000001076 -0.000001473 19 6 0.000000196 -0.000000443 0.000000063 20 6 -0.000000422 0.000002016 0.000000553 21 6 0.000000195 -0.000001508 0.000003527 22 6 0.000000524 -0.000002463 -0.000001705 23 6 -0.000000204 0.000000924 0.000000234 24 6 0.000000162 -0.000000373 -0.000001302 25 6 -0.000000366 0.000000371 0.000004661 26 6 0.000000352 -0.000001141 -0.000001549 27 6 -0.000000155 0.000001025 -0.000000881 28 6 0.000000159 -0.000000458 -0.000001484 29 6 -0.000000110 0.000001622 -0.000000552 30 6 -0.000000040 0.000000943 -0.000001007 31 6 -0.000000616 0.000001432 -0.000000560 32 1 0.000000321 -0.000001181 -0.000001763 33 1 0.000000194 -0.000001225 0.000001288 34 1 0.000000372 -0.000002152 0.000000877 35 1 -0.000000258 0.000001782 -0.000002130 36 1 -0.000000131 0.000001372 -0.000002408 37 1 0.000000014 0.000000616 -0.000003541 38 1 -0.000000286 0.000001382 0.000001610 39 1 -0.000000494 0.000002569 0.000000711 40 1 0.000000239 -0.000001310 -0.000000262 41 1 -0.000000622 0.000003078 0.000000772 42 1 0.000000388 -0.000002585 0.000003137 43 1 0.000000678 -0.000003287 -0.000002020 44 1 -0.000000383 0.000001085 0.000005400 45 1 0.000000466 -0.000002189 -0.000001977 46 1 -0.000000289 0.000001556 -0.000000584 47 1 0.000000237 -0.000001072 -0.000001634 48 1 -0.000000519 0.000002694 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005400 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000059 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 73 DE= -4.18D-11 DEPred=-4.03D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00071 0.00248 0.00293 0.00358 0.00548 Eigenvalues --- 0.00697 0.01010 0.01312 0.01527 0.01593 Eigenvalues --- 0.01837 0.01852 0.02040 0.02114 0.02121 Eigenvalues --- 0.02173 0.02186 0.02202 0.02214 0.02223 Eigenvalues --- 0.02229 0.02236 0.02243 0.02266 0.02277 Eigenvalues --- 0.02294 0.02309 0.02313 0.02332 0.02506 Eigenvalues --- 0.02533 0.02636 0.02884 0.02960 0.03950 Eigenvalues --- 0.04922 0.05018 0.05440 0.05589 0.05686 Eigenvalues --- 0.05739 0.05880 0.06351 0.06695 0.07348 Eigenvalues --- 0.07558 0.08168 0.08530 0.09371 0.12653 Eigenvalues --- 0.14670 0.15000 0.15584 0.15979 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16015 Eigenvalues --- 0.16056 0.16102 0.16147 0.16753 0.16975 Eigenvalues --- 0.17860 0.19240 0.20683 0.21901 0.22201 Eigenvalues --- 0.22679 0.22995 0.23175 0.23912 0.24145 Eigenvalues --- 0.24216 0.24546 0.24837 0.24910 0.25039 Eigenvalues --- 0.25152 0.25859 0.26229 0.26892 0.27313 Eigenvalues --- 0.27750 0.28669 0.29546 0.30368 0.31464 Eigenvalues --- 0.32245 0.32649 0.34088 0.34572 0.34678 Eigenvalues --- 0.34795 0.34805 0.34957 0.35031 0.35229 Eigenvalues --- 0.35517 0.35527 0.35582 0.35623 0.35652 Eigenvalues --- 0.35704 0.35767 0.35807 0.36022 0.36217 Eigenvalues --- 0.36361 0.40719 0.42230 0.42853 0.43040 Eigenvalues --- 0.43289 0.43539 0.45085 0.46319 0.46599 Eigenvalues --- 0.46808 0.47110 0.47583 0.48035 0.48189 Eigenvalues --- 0.48324 0.49323 0.50215 0.50592 0.52499 Eigenvalues --- 0.53252 0.53562 0.55503 0.56401 0.61659 Eigenvalues --- 0.63746 0.67751 1.29918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-7.37909125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45182 0.54818 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 -0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 0.00000 -0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 -0.00000 0.00000 -0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 -0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 -0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 -0.00000 0.00000 0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 -0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 -0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 -0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 -0.00000 0.00000 0.00000 1.56096 A2 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 0.00000 -0.00000 1.79603 A8 1.79402 0.00000 -0.00000 0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 -0.00000 0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 -0.00000 0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 -0.00000 0.00000 1.92642 A15 1.94307 0.00000 0.00000 -0.00000 0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 0.00000 0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 -0.00000 0.00000 0.00000 1.91768 A19 1.90045 -0.00000 0.00000 -0.00000 0.00000 1.90046 A20 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 -0.00000 0.00000 -0.00000 1.94785 A22 1.89197 -0.00000 0.00000 -0.00000 0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 0.00000 -0.00000 0.00000 0.00000 1.89761 A25 1.94246 -0.00000 0.00000 -0.00000 0.00000 1.94247 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 0.00000 2.11189 A29 2.03054 0.00000 -0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 -0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 -0.00000 0.00000 0.00000 1.89635 A35 1.89018 0.00000 -0.00000 0.00000 0.00000 1.89018 A36 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0.00000 0.00000 1.92813 A55 2.14383 -0.00000 -0.00000 0.00000 -0.00000 2.14383 A56 2.21122 -0.00000 0.00000 -0.00000 0.00000 2.21122 A57 1.92338 -0.00000 0.00000 -0.00000 0.00000 1.92338 A58 2.11000 0.00000 -0.00000 0.00000 -0.00000 2.11000 A59 2.24979 -0.00000 0.00000 0.00000 0.00000 2.24979 A60 2.06847 -0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 0.00000 -0.00000 0.00000 0.00000 2.08345 A62 2.13127 -0.00000 -0.00000 0.00000 -0.00000 2.13127 A63 2.12227 0.00000 0.00000 0.00000 0.00000 2.12228 A64 2.08630 0.00000 -0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 -0.00000 -0.00000 -0.00000 -0.00000 2.07461 A66 1.99955 -0.00000 0.00000 -0.00000 0.00000 1.99955 A67 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 0.00000 -0.00000 0.00000 0.00000 2.15804 A69 2.10863 -0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07412 0.00000 -0.00000 -0.00000 -0.00000 2.07412 A72 2.10835 -0.00000 0.00000 -0.00000 0.00000 2.10835 A73 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-3.13974 D115 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 -0.00000 0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13728 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.525725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743802 2.565067 2 9 0 -3.543920 -1.092398 1.743301 3 9 0 -7.012253 -1.094057 -1.394677 4 8 0 -0.864934 0.257854 -1.278692 5 7 0 -2.114359 2.041051 0.697293 6 7 0 1.541060 -1.028283 0.241957 7 7 0 -1.823963 2.732790 -0.429186 8 7 0 -3.466258 3.759412 0.714507 9 7 0 8.629828 0.991737 -1.645830 10 6 0 -1.554006 -0.222493 -0.148050 11 6 0 -0.891250 -1.574416 0.258626 12 6 0 -1.417117 0.803484 1.000088 13 6 0 -3.033840 -0.459020 -0.479766 14 6 0 -0.807057 -2.534075 -0.932214 15 6 0 0.474441 -1.399986 0.874067 16 6 0 -3.958614 -0.880212 0.471236 17 6 0 -3.520144 -0.263883 -1.771324 18 6 0 2.646804 -0.984802 1.067094 19 6 0 -5.295196 -1.101254 0.199432 20 6 0 -4.854823 -0.472600 -2.096990 21 6 0 -3.096013 2.667813 1.360361 22 6 0 2.403129 -1.339546 2.362630 23 6 0 -5.719281 -0.887646 -1.100529 24 6 0 3.942762 -0.568976 0.499843 25 6 0 -2.662333 3.750479 -0.374485 26 6 0 5.123740 -0.629081 1.248051 27 6 0 4.000781 -0.101274 -0.816963 28 6 0 6.329857 -0.228311 0.701870 29 6 0 5.202494 0.301137 -1.373915 30 6 0 6.374318 0.240207 -0.615026 31 6 0 7.622263 0.655908 -1.185752 32 1 0 -1.536902 -2.014337 1.022443 33 1 0 -0.359615 1.030095 1.143024 34 1 0 -1.830309 0.414693 1.928997 35 1 0 -0.148685 -2.126409 -1.698765 36 1 0 -1.794582 -2.698509 -1.367348 37 1 0 -0.410352 -3.498484 -0.607888 38 1 0 -1.055021 1.212136 -1.357836 39 1 0 -2.820803 0.053052 -2.534422 40 1 0 -5.976131 -1.427378 0.974964 41 1 0 -5.224453 -0.319173 -3.103429 42 1 0 -3.498496 2.302268 2.294200 43 1 0 3.089272 -1.380385 3.194724 44 1 0 -2.688831 4.508223 -1.144524 45 1 0 5.108269 -0.998524 2.266807 46 1 0 3.087398 -0.056852 -1.396435 47 1 0 7.239434 -0.279248 1.288895 48 1 0 5.237990 0.663892 -2.394653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417490 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623896 4.258238 6.295288 0.000000 5 N 5.099294 3.599483 6.180179 2.940301 0.000000 6 N 2.557119 5.302374 8.708735 3.123353 4.794813 7 N 5.967984 4.723348 6.518842 2.786881 1.353436 8 N 7.173844 4.960294 6.370158 4.795898 2.186479 9 N 9.346070 12.807418 15.782532 9.530156 11.046667 10 C 3.869290 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077866 6.358525 2.391914 3.841878 12 C 3.690872 2.944490 6.375038 2.407375 1.452379 13 C 5.021824 2.367145 4.131357 2.419989 2.912262 14 C 3.907882 4.089894 6.386860 2.813941 5.029524 15 C 1.747039 4.122791 7.828882 3.029312 4.309742 16 C 5.222602 1.354674 3.584979 3.732063 3.462102 17 C 6.261434 3.611038 3.609139 2.750461 3.658281 18 C 2.535371 6.228474 9.968432 4.402183 5.653425 19 C 6.520805 2.334647 2.342973 4.864077 4.498852 20 C 7.398280 4.104930 2.352436 4.137921 4.651516 21 C 5.973671 3.806107 6.089240 4.213100 1.340199 22 C 1.716439 5.984316 10.140367 5.146955 5.882983 23 C 7.482400 3.586292 1.341978 4.990851 4.980451 24 C 3.982001 7.607271 11.130017 5.192377 6.598481 25 C 7.103077 5.358701 6.590306 4.030714 2.090724 26 C 4.704289 8.694151 12.429101 6.560129 7.734534 27 C 4.972036 8.028686 11.072773 4.900750 6.654132 28 C 6.077263 9.966078 13.533549 7.478236 8.743845 29 C 6.288567 9.389288 12.294188 6.068329 7.800868 30 C 6.761108 10.281487 13.475474 7.269631 8.776267 31 C 8.190991 11.675597 14.740254 8.497035 10.013306 32 H 2.769562 2.323301 6.055481 3.302971 4.109179 33 H 3.307866 3.873642 7.430312 2.591604 2.073604 34 H 3.421662 2.289600 6.338429 3.353478 2.059810 35 H 4.373723 4.944150 6.947431 2.524715 5.193525 36 H 4.778758 3.913555 5.458856 3.100353 5.179617 37 H 3.806143 4.597455 7.070036 3.842747 5.940841 38 H 5.232123 4.595927 6.388153 0.976243 2.456187 39 H 6.478028 4.487078 4.492565 2.333286 3.859428 40 H 6.916149 2.572587 2.607653 5.834664 5.198113 41 H 8.356033 5.187761 2.591623 4.761095 5.448745 42 H 5.871189 3.439377 6.122853 4.886802 2.129361 43 H 2.452215 6.796234 11.098892 6.191205 6.709781 44 H 8.040889 6.359062 7.080968 4.627120 3.131971 45 H 4.434233 8.668520 12.661859 7.058910 7.991793 46 H 4.900545 7.409769 10.152771 3.966590 5.986917 47 H 6.776525 10.823512 14.525015 8.518319 9.655425 48 H 7.110702 9.865554 12.416070 6.217388 8.094056 6 7 8 9 10 6 N 0.000000 7 N 5.091118 0.000000 8 N 6.943959 2.249249 0.000000 9 N 7.608866 10.667391 12.631172 0.000000 10 C 3.221931 2.980874 4.500698 10.364756 0.000000 11 C 2.492925 4.460389 5.940389 10.043058 1.559592 12 C 3.561031 2.435276 3.608053 10.391218 1.545828 13 C 4.666332 3.413798 4.405502 11.811247 1.534891 14 C 3.026507 5.387671 7.027875 10.099277 2.552696 15 C 1.294373 4.905198 6.494148 8.864567 2.558478 16 C 5.506443 4.292002 4.672013 12.901745 2.568706 17 C 5.500309 3.695729 4.729605 12.215324 2.549987 18 C 1.380366 6.003924 7.746058 6.860265 4.438974 19 C 6.836778 5.210040 5.218850 14.201827 3.858688 20 C 6.832773 4.716165 5.267121 13.571427 3.841395 21 C 6.034435 2.196545 1.321286 12.220547 3.606516 22 C 2.310259 6.499728 7.947666 7.763660 4.817700 23 C 7.384755 5.360202 5.474086 14.481932 4.324253 24 C 2.458789 6.709685 8.583391 5.385937 5.545654 25 C 6.394144 1.319677 1.353617 11.693582 4.130880 26 C 3.742616 7.898473 9.660828 4.826412 6.834230 27 C 2.833881 6.489216 8.544412 4.828019 5.596230 28 C 4.876890 8.748268 10.576671 3.505720 7.929546 29 C 4.217167 7.495101 9.563913 3.506777 6.886742 30 C 5.069898 8.570841 10.535150 2.591270 7.955531 31 C 6.469612 9.701392 11.670391 1.157428 9.276439 32 H 3.324954 4.972409 6.095361 10.932455 2.140340 33 H 2.943027 2.741410 4.157406 9.412187 2.159263 34 H 4.036634 3.306757 3.916435 11.069184 2.190085 35 H 2.797771 5.294356 7.174474 9.316004 2.829230 36 H 4.062761 5.511808 6.988088 11.061816 2.770419 37 H 3.260697 6.392106 7.985259 10.147130 3.500217 38 H 3.783973 1.940632 4.073976 9.691636 1.941837 39 H 5.282368 3.550592 4.970841 11.523353 2.715782 40 H 7.563382 6.043107 5.768023 15.035116 4.718909 41 H 7.580674 5.294279 5.856854 13.992289 4.713363 42 H 6.379765 3.225871 2.149358 12.819421 4.014977 43 H 3.352576 7.361441 8.691603 7.730180 5.837369 44 H 7.104027 2.100444 2.149676 11.862926 4.965930 45 H 4.101936 8.321474 9.928248 5.627721 7.128791 46 H 2.453399 5.730544 7.872125 5.646261 4.809213 47 H 5.841968 9.704088 11.456550 3.487292 8.910253 48 H 4.845870 7.616730 9.747464 3.488952 7.208613 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077194 0.000000 15 C 1.508080 2.906743 3.876380 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825866 4.481564 17 C 3.570613 3.639054 1.393805 3.635755 4.923976 18 C 3.676832 4.440485 5.910917 4.280962 2.220089 19 C 4.429687 4.394152 2.446938 4.845306 5.816622 20 C 4.740552 4.799802 2.435483 4.689434 6.171571 21 C 4.906252 2.534603 3.628639 6.128202 5.434300 22 C 3.915983 4.587306 6.197997 4.752703 2.437069 23 C 5.062493 5.077512 2.789383 5.183532 6.521021 24 C 4.943356 5.555376 7.045900 5.336027 3.586067 25 C 5.647307 3.482067 4.227172 6.576376 6.158370 26 C 6.168689 6.700488 8.340286 6.599766 4.727593 27 C 5.221016 5.785662 7.051778 5.389537 4.120838 28 C 7.358862 7.821071 9.440780 7.676088 5.973974 29 C 6.581535 7.050354 8.319527 6.659446 5.504700 30 C 7.539536 7.976987 9.435075 7.705154 6.302077 31 C 8.918547 9.301079 10.737505 9.016302 7.717571 32 H 1.092618 2.820455 2.629917 2.150229 2.108304 33 H 2.801477 1.090914 3.464446 4.148508 2.583270 34 H 2.761979 1.088466 2.830901 4.234242 3.117341 35 H 2.165059 4.180550 3.548276 1.089608 2.745076 36 H 2.173335 4.243959 2.709036 1.091597 3.443627 37 H 2.164289 4.701712 4.017144 1.092084 2.717121 38 H 3.225623 2.420313 2.734867 3.778457 3.760828 39 H 3.764697 3.876369 2.128195 3.649036 4.958604 40 H 5.137196 5.075626 3.422139 5.619737 6.451420 41 H 5.626339 5.709204 3.420811 5.397532 7.033209 42 H 5.096074 2.872842 3.941511 6.406544 5.613172 43 H 4.950038 5.467472 7.200228 5.791718 3.496165 44 H 6.496047 4.465614 5.023389 7.292469 6.999138 45 H 6.352848 6.887124 8.609801 6.898024 4.855230 46 H 4.568574 5.174375 6.202546 4.638848 3.713049 47 H 8.297405 8.728780 10.425960 8.646594 6.869735 48 H 7.043969 7.472228 8.564514 6.993448 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633063 6.826975 0.000000 19 C 1.381734 2.781346 7.990104 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758071 4.310705 6.812309 4.515531 4.990880 22 C 6.652828 7.302861 1.365149 8.000026 8.562574 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907555 7.806808 1.474515 9.258156 9.173350 25 C 4.882508 4.336139 7.258648 5.549834 5.060478 26 C 9.118972 9.163335 2.508883 10.482212 10.525469 27 C 8.100504 7.582978 2.482650 9.404691 8.955338 28 C 10.311683 10.155810 3.777638 11.668605 11.532145 29 C 9.419451 8.749948 3.760813 10.707176 10.112919 30 C 10.450109 9.974542 4.269020 11.774566 11.348917 31 C 11.799236 11.195630 5.702845 13.109809 12.561113 32 H 2.730340 3.847398 4.308751 3.954218 4.807953 33 H 4.129571 4.489626 3.619963 5.458294 5.741313 34 H 2.886438 4.124122 4.769277 4.158718 5.113076 35 H 4.558231 3.852402 4.094875 5.580383 5.004139 36 H 3.371889 3.011340 5.346888 4.154555 3.853846 37 H 4.539827 4.635411 4.297716 5.500926 5.579133 38 H 4.019238 2.902832 4.940682 5.075031 4.221751 39 H 3.346577 1.082517 6.628935 3.863807 2.145902 40 H 2.150235 3.863638 8.634777 1.082349 3.406734 41 H 3.833451 2.163846 8.932693 3.394930 1.083091 42 H 3.696361 4.807711 7.076392 4.381797 5.368619 43 H 7.572334 8.342217 2.208862 8.907805 9.588272 44 H 5.766997 4.884358 7.970795 6.329738 5.514283 45 H 9.243724 9.554879 2.738304 10.607388 10.889561 46 H 7.335693 6.621405 2.669118 8.596828 7.983890 47 H 11.243931 11.186317 4.651801 12.608710 12.560758 48 H 9.755772 8.829168 4.627757 10.990588 10.160959 21 22 23 24 25 21 C 0.000000 22 C 6.877793 0.000000 23 C 5.057549 8.841449 0.000000 24 C 7.794976 2.536578 9.798869 0.000000 25 C 2.090439 7.684989 5.602167 7.940367 0.000000 26 C 8.857001 3.024693 11.097467 1.399334 9.079433 27 C 7.922946 3.767708 9.755942 1.398602 7.709013 28 C 9.882721 4.405924 12.201029 2.419729 9.891855 29 C 9.052217 4.948742 10.989682 2.419708 8.645942 30 C 9.974096 5.208877 12.155776 2.794668 9.697470 31 C 11.198745 6.619080 13.430809 4.228510 10.770675 32 H 4.946468 4.216075 4.823768 5.691125 6.037476 33 H 3.196440 3.838671 6.118601 4.634778 3.873736 34 H 2.646111 4.602976 5.098845 6.028138 4.138328 35 H 6.405432 4.860641 5.737941 4.898920 6.527631 36 H 6.158858 5.777567 4.330552 6.398315 6.582417 37 H 7.007853 4.626085 5.936657 5.362713 7.594298 38 H 3.697734 5.684342 5.121583 5.621492 3.161268 39 H 4.699154 7.294512 3.367809 7.439052 4.285021 40 H 5.021374 8.493840 2.159851 9.967299 6.293844 41 H 5.777349 9.439224 2.140006 9.853111 5.529345 42 H 1.080589 6.935176 5.160584 8.175334 3.149344 43 H 7.616466 1.079278 9.812369 2.940955 8.493879 44 H 3.134861 8.510264 6.188778 8.512339 1.080665 45 H 9.031828 2.728235 11.339625 2.159880 9.482179 46 H 7.297828 4.030397 8.850727 2.142379 6.971338 47 H 10.747639 5.066260 13.191201 3.402144 10.818989 48 H 9.357961 5.889138 11.141984 3.402306 8.719128 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806907 6.140779 8.073324 7.518205 8.387591 33 H 5.729841 4.912698 6.821088 6.148448 7.004321 34 H 7.064839 6.465921 8.276932 7.770614 8.591763 35 H 6.222875 4.700725 7.165008 5.885034 7.023171 36 H 7.680235 6.374542 8.740140 7.612949 8.713952 37 H 6.504164 5.571610 7.605256 6.821140 7.746587 38 H 6.953978 5.251545 7.800879 6.323501 7.529375 39 H 8.825427 7.036156 9.710166 8.110586 9.395177 40 H 11.131891 10.222932 12.367283 11.552777 12.563538 41 H 11.230160 9.506858 12.165140 10.587597 11.875880 42 H 9.166798 8.467320 10.273065 9.652296 10.497054 43 H 2.914284 4.308202 4.247704 5.307135 5.285077 44 H 9.651558 8.130539 10.352809 8.945681 10.031799 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792683 0.000000 33 H 8.323076 3.266361 0.000000 34 H 9.955449 2.609237 1.777474 0.000000 35 H 8.269952 3.056907 4.252502 4.737691 0.000000 36 H 9.998103 2.499118 4.718430 4.534225 1.773728 37 H 9.061777 2.475841 4.855543 4.874939 1.772307 38 H 8.696796 4.038325 2.602120 3.469907 3.476142 39 H 10.547036 4.309732 4.531629 4.586280 3.548040 40 H 13.925699 4.478117 6.132917 4.635865 6.449543 41 H 13.025604 5.787437 6.596933 6.114252 5.567998 42 H 11.768256 4.909002 3.577178 2.545419 6.839458 43 H 6.624430 5.149970 4.681315 5.387638 5.914994 44 H 11.007301 6.968965 4.770272 5.190431 7.125860 45 H 4.580118 6.836565 5.939356 7.089088 6.680828 46 H 4.595369 5.573767 4.417262 5.955224 3.853142 47 H 2.673005 8.950174 7.712406 9.118746 8.180612 48 H 2.673250 8.046653 6.631926 8.289566 6.106251 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979974 4.813312 0.000000 39 H 3.160108 4.704808 2.417812 0.000000 40 H 4.958584 6.145959 6.051968 4.946065 0.000000 41 H 4.520977 6.285802 4.772438 2.497970 4.292602 42 H 6.427911 7.183835 4.527287 5.369714 4.667903 43 H 6.811899 5.585120 6.679980 8.355048 9.333331 44 H 7.265420 8.341871 3.684973 4.668809 7.108441 45 H 7.984133 6.705882 7.484063 9.328869 11.167664 46 H 5.550939 4.969999 4.332604 6.017801 9.468339 47 H 9.722237 8.513547 8.833312 10.767383 13.269059 48 H 7.862453 7.240281 6.401371 8.083118 11.894715 41 42 43 44 45 41 H 0.000000 42 H 6.243820 0.000000 43 H 10.483841 7.600761 0.000000 44 H 5.794000 4.164927 9.321547 0.000000 45 H 11.664737 9.218047 2.254595 10.136874 0.000000 46 H 8.489376 7.909502 4.778125 7.366694 4.288357 47 H 13.215240 11.089545 4.697716 11.287686 2.452658 48 H 10.532401 10.049667 6.327495 8.898100 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747197 0.0627364 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4848940215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2046 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1354. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2832 2486. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000498 -0.000002732 -0.000001964 2 9 0.000000346 -0.000002018 -0.000000426 3 9 -0.000000243 0.000001186 0.000000327 4 8 -0.000000298 0.000001277 0.000000475 5 7 0.000000205 -0.000000967 0.000002650 6 7 0.000000086 -0.000000218 -0.000001209 7 7 -0.000000342 0.000000387 0.000003519 8 7 0.000000027 -0.000000730 0.000004564 9 7 -0.000000392 0.000002075 -0.000000564 10 6 0.000000055 0.000000132 0.000000280 11 6 0.000000233 -0.000000410 -0.000001340 12 6 0.000000118 -0.000001004 0.000001178 13 6 -0.000000058 0.000000356 0.000000096 14 6 -0.000000077 0.000000910 -0.000002478 15 6 0.000000261 -0.000000897 -0.000001460 16 6 0.000000125 -0.000000732 0.000000170 17 6 -0.000000405 0.000001733 0.000000414 18 6 0.000000207 -0.000001072 -0.000001583 19 6 0.000000043 -0.000000442 -0.000000052 20 6 -0.000000429 0.000001999 0.000000589 21 6 0.000000253 -0.000001719 0.000003503 22 6 0.000000565 -0.000002403 -0.000001827 23 6 -0.000000111 0.000000947 0.000000214 24 6 0.000000115 -0.000000399 -0.000001297 25 6 -0.000000261 0.000000285 0.000004666 26 6 0.000000296 -0.000001138 -0.000001630 27 6 -0.000000164 0.000001021 -0.000000802 28 6 0.000000114 -0.000000554 -0.000001365 29 6 -0.000000333 0.000001657 -0.000000587 30 6 -0.000000136 0.000000889 -0.000000933 31 6 -0.000000210 0.000001572 -0.000000710 32 1 0.000000305 -0.000001188 -0.000001745 33 1 0.000000179 -0.000001277 0.000001263 34 1 0.000000366 -0.000002162 0.000000890 35 1 -0.000000250 0.000001789 -0.000002142 36 1 -0.000000184 0.000001366 -0.000002438 37 1 0.000000007 0.000000613 -0.000003552 38 1 -0.000000309 0.000001392 0.000001618 39 1 -0.000000477 0.000002573 0.000000729 40 1 0.000000252 -0.000001302 -0.000000230 41 1 -0.000000598 0.000003071 0.000000808 42 1 0.000000307 -0.000002623 0.000003352 43 1 0.000000713 -0.000003307 -0.000001977 44 1 -0.000000412 0.000001083 0.000005450 45 1 0.000000495 -0.000002271 -0.000001982 46 1 -0.000000261 0.000001608 -0.000000569 47 1 0.000000278 -0.000001123 -0.000001648 48 1 -0.000000501 0.000002768 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005450 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000045 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 74 DE= 4.55D-12 DEPred=-2.53D-11 R=-1.80D-01 Trust test=-1.80D-01 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00089 0.00270 0.00295 0.00385 0.00541 Eigenvalues --- 0.00645 0.01011 0.01294 0.01528 0.01588 Eigenvalues --- 0.01828 0.01840 0.02037 0.02115 0.02123 Eigenvalues --- 0.02173 0.02185 0.02201 0.02213 0.02222 Eigenvalues --- 0.02227 0.02236 0.02243 0.02265 0.02276 Eigenvalues --- 0.02288 0.02305 0.02313 0.02332 0.02510 Eigenvalues --- 0.02533 0.02624 0.02881 0.02954 0.03944 Eigenvalues --- 0.04927 0.04996 0.05427 0.05582 0.05678 Eigenvalues --- 0.05725 0.05886 0.06355 0.06682 0.07336 Eigenvalues --- 0.07550 0.08142 0.08498 0.09372 0.12488 Eigenvalues --- 0.14497 0.14916 0.15568 0.15972 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16014 Eigenvalues --- 0.16059 0.16091 0.16141 0.16755 0.16947 Eigenvalues --- 0.17798 0.19210 0.20752 0.21897 0.22229 Eigenvalues --- 0.22670 0.23044 0.23063 0.23841 0.24137 Eigenvalues --- 0.24190 0.24546 0.24833 0.24910 0.25032 Eigenvalues --- 0.25148 0.25840 0.26231 0.26801 0.27308 Eigenvalues --- 0.27588 0.28690 0.29548 0.30340 0.31423 Eigenvalues --- 0.32234 0.32610 0.33869 0.34571 0.34658 Eigenvalues --- 0.34750 0.34800 0.34884 0.34993 0.35200 Eigenvalues --- 0.35515 0.35527 0.35583 0.35615 0.35636 Eigenvalues --- 0.35694 0.35748 0.35807 0.36007 0.36221 Eigenvalues --- 0.36333 0.40683 0.42232 0.42821 0.42931 Eigenvalues --- 0.43281 0.43710 0.44975 0.46314 0.46468 Eigenvalues --- 0.46780 0.47097 0.47512 0.47972 0.48145 Eigenvalues --- 0.48329 0.49197 0.49933 0.50541 0.52298 Eigenvalues --- 0.53091 0.53467 0.55344 0.56390 0.61469 Eigenvalues --- 0.63624 0.67372 1.29721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.76720117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58209 0.41791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 0.00000 -0.00000 2.49383 R13 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 -0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 -0.00000 0.00000 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0.00000 -3.13974 D115 3.14047 -0.00000 0.00000 -0.00000 0.00000 3.14047 D116 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13728 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.571836D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743799 2.565072 2 9 0 -3.543923 -1.092397 1.743302 3 9 0 -7.012251 -1.094059 -1.394682 4 8 0 -0.864933 0.257853 -1.278688 5 7 0 -2.114361 2.041053 0.697292 6 7 0 1.541060 -1.028282 0.241961 7 7 0 -1.823957 2.732793 -0.429185 8 7 0 -3.466264 3.759410 0.714494 9 7 0 8.629825 0.991739 -1.645835 10 6 0 -1.554005 -0.222493 -0.148046 11 6 0 -0.891250 -1.574415 0.258632 12 6 0 -1.417119 0.803486 1.000090 13 6 0 -3.033839 -0.459021 -0.479764 14 6 0 -0.807058 -2.534077 -0.932206 15 6 0 0.474442 -1.399984 0.874072 16 6 0 -3.958615 -0.880212 0.471237 17 6 0 -3.520141 -0.263884 -1.771324 18 6 0 2.646805 -0.984802 1.067096 19 6 0 -5.295197 -1.101254 0.199430 20 6 0 -4.854820 -0.472602 -2.096992 21 6 0 -3.096022 2.667812 1.360351 22 6 0 2.403131 -1.339545 2.362632 23 6 0 -5.719279 -0.887648 -1.100532 24 6 0 3.942763 -0.568976 0.499842 25 6 0 -2.662330 3.750479 -0.374491 26 6 0 5.123744 -0.629099 1.248043 27 6 0 4.000777 -0.101256 -0.816957 28 6 0 6.329861 -0.228328 0.701861 29 6 0 5.202489 0.301155 -1.373910 30 6 0 6.374317 0.240208 -0.615028 31 6 0 7.622261 0.655910 -1.185756 32 1 0 -1.536902 -2.014335 1.022451 33 1 0 -0.359618 1.030097 1.143028 34 1 0 -1.830313 0.414697 1.928999 35 1 0 -0.148686 -2.126413 -1.698758 36 1 0 -1.794583 -2.698512 -1.367338 37 1 0 -0.410352 -3.498486 -0.607878 38 1 0 -1.055017 1.212135 -1.357833 39 1 0 -2.820799 0.053051 -2.534420 40 1 0 -5.976133 -1.427378 0.974962 41 1 0 -5.224448 -0.319175 -3.103431 42 1 0 -3.498511 2.302266 2.294188 43 1 0 3.089276 -1.380382 3.194725 44 1 0 -2.688824 4.508223 -1.144530 45 1 0 5.108277 -0.998558 2.266794 46 1 0 3.087391 -0.056821 -1.396423 47 1 0 7.239440 -0.279280 1.288880 48 1 0 5.237981 0.663924 -2.394644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417496 0.000000 3 F 8.735704 4.677205 0.000000 4 O 4.623896 4.258238 6.295287 0.000000 5 N 5.099298 3.599485 6.180179 2.940301 0.000000 6 N 2.557119 5.302376 8.708735 3.123350 4.794814 7 N 5.967984 4.723353 6.518848 2.786882 1.353436 8 N 7.173849 4.960293 6.370150 4.795895 2.186479 9 N 9.346069 12.807420 15.782528 9.530153 11.046666 10 C 3.869291 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690875 2.944492 6.375038 2.407375 1.452379 13 C 5.021826 2.367145 4.131357 2.419988 2.912262 14 C 3.907881 4.089892 6.386858 2.813942 5.029524 15 C 1.747039 4.122794 7.828883 3.029311 4.309743 16 C 5.222606 1.354675 3.584979 3.732063 3.462104 17 C 6.261435 3.611038 3.609139 2.750460 3.658280 18 C 2.535371 6.228479 9.968433 4.402181 5.653428 19 C 6.520809 2.334647 2.342973 4.864077 4.498853 20 C 7.398283 4.104930 2.352436 4.137920 4.651516 21 C 5.973678 3.806105 6.089231 4.213097 1.340199 22 C 1.716439 5.984322 10.140370 5.146954 5.882986 23 C 7.482403 3.586292 1.341979 4.990851 4.980451 24 C 3.982001 7.607275 11.130016 5.192375 6.598483 25 C 7.103079 5.358704 6.590307 4.030713 2.090724 26 C 4.704289 8.694158 12.429101 6.560130 7.734546 27 C 4.972036 8.028685 11.072769 4.900743 6.654122 28 C 6.077263 9.966084 13.533549 7.478235 8.743854 29 C 6.288567 9.389288 12.294183 6.068323 7.800859 30 C 6.761108 10.281490 13.475471 7.269628 8.776267 31 C 8.190990 11.675600 14.740251 8.497031 10.013306 32 H 2.769562 2.323302 6.055484 3.302972 4.109180 33 H 3.307867 3.873643 7.430312 2.591604 2.073604 34 H 3.421668 2.289601 6.338429 3.353478 2.059810 35 H 4.373722 4.944148 6.947427 2.524716 5.193525 36 H 4.778758 3.913551 5.458853 3.100355 5.179617 37 H 3.806141 4.597453 7.070035 3.842748 5.940842 38 H 5.232121 4.595929 6.388155 0.976243 2.456186 39 H 6.478028 4.487078 4.492565 2.333285 3.859426 40 H 6.916155 2.572587 2.607653 5.834664 5.198115 41 H 8.356035 5.187761 2.591623 4.761094 5.448744 42 H 5.871199 3.439371 6.122838 4.886799 2.129362 43 H 2.452215 6.796241 11.098895 6.191204 6.709785 44 H 8.040890 6.359066 7.080972 4.627119 3.131971 45 H 4.434233 8.668530 12.661861 7.058912 7.991812 46 H 4.900545 7.409765 10.152765 3.966578 5.986897 47 H 6.776526 10.823520 14.525016 8.518320 9.655440 48 H 7.110702 9.865551 12.416063 6.217380 8.094040 6 7 8 9 10 6 N 0.000000 7 N 5.091116 0.000000 8 N 6.943960 2.249249 0.000000 9 N 7.608866 10.667383 12.631173 0.000000 10 C 3.221930 2.980877 4.500695 10.364754 0.000000 11 C 2.492924 4.460390 5.940388 10.043058 1.559592 12 C 3.561033 2.435276 3.608053 10.391220 1.545828 13 C 4.666332 3.413803 4.405497 11.811244 1.534891 14 C 3.026507 5.387674 7.027871 10.099277 2.552696 15 C 1.294373 4.905197 6.494149 8.864567 2.558478 16 C 5.506443 4.292007 4.672010 12.901744 2.568706 17 C 5.500307 3.695734 4.729597 12.215319 2.549987 18 C 1.380366 6.003922 7.746063 6.860265 4.438975 19 C 6.836779 5.210046 5.218845 14.201826 3.858688 20 C 6.832771 4.716171 5.267112 13.571422 3.841395 21 C 6.034437 2.196545 1.321286 12.220551 3.606513 22 C 2.310259 6.499727 7.947673 7.763659 4.817701 23 C 7.384754 5.360208 5.474079 14.481928 4.324253 24 C 2.458788 6.709682 8.583396 5.385937 5.545654 25 C 6.394143 1.319677 1.353617 11.693577 4.130879 26 C 3.742616 7.898478 9.660845 4.826412 6.834232 27 C 2.833882 6.489201 8.544401 4.828019 5.596226 28 C 4.876889 8.748271 10.576686 3.505721 7.929548 29 C 4.217167 7.495086 9.563903 3.506777 6.886738 30 C 5.069898 8.570835 10.535153 2.591270 7.955530 31 C 6.469612 9.701385 11.670392 1.157428 9.276438 32 H 3.324953 4.972411 6.095360 10.932454 2.140340 33 H 2.943029 2.741407 4.157408 9.412189 2.159263 34 H 4.036638 3.306757 3.916435 11.069187 2.190085 35 H 2.797771 5.294358 7.174470 9.316004 2.829230 36 H 4.062761 5.511812 6.988083 11.061817 2.770419 37 H 3.260697 6.392108 7.985256 10.147131 3.500217 38 H 3.783969 1.940632 4.073974 9.691630 1.941837 39 H 5.282365 3.550595 4.970832 11.523346 2.715781 40 H 7.563383 6.043113 5.768020 15.035116 4.718909 41 H 7.580671 5.294284 5.856844 13.992282 4.713363 42 H 6.379770 3.225871 2.149358 12.819430 4.014974 43 H 3.352576 7.361439 8.691612 7.730179 5.837370 44 H 7.104025 2.100444 2.149675 11.862917 4.965930 45 H 4.101935 8.321487 9.928275 5.627721 7.128796 46 H 2.453401 5.730518 7.872102 5.646261 4.809205 47 H 5.841967 9.704097 11.456572 3.487292 8.910257 48 H 4.845871 7.616706 9.747444 3.488951 7.208607 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077193 0.000000 15 C 1.508080 2.906744 3.876380 2.488182 0.000000 16 C 3.152118 3.094143 1.391766 3.825863 4.481566 17 C 3.570614 3.639054 1.393805 3.635755 4.923975 18 C 3.676832 4.440489 5.910917 4.280961 2.220089 19 C 4.429688 4.394152 2.446938 4.845304 5.816624 20 C 4.740553 4.799802 2.435483 4.689433 6.171571 21 C 4.906251 2.534603 3.628633 6.128199 5.434302 22 C 3.915983 4.587310 6.197999 4.752702 2.437069 23 C 5.062494 5.077511 2.789383 5.183530 6.521022 24 C 4.943356 5.555379 7.045899 5.336027 3.586066 25 C 5.647307 3.482067 4.227173 6.576376 6.158370 26 C 6.168688 6.700498 8.340288 6.599760 4.727592 27 C 5.221017 5.785656 7.051774 5.389543 4.120839 28 C 7.358861 7.821079 9.440781 7.676084 5.973974 29 C 6.581536 7.050349 8.319523 6.659451 5.504700 30 C 7.539536 7.976989 9.435074 7.705154 6.302077 31 C 8.918547 9.301080 10.737503 9.016303 7.717571 32 H 1.092618 2.820454 2.629919 2.150229 2.108304 33 H 2.801477 1.090914 3.464446 4.148510 2.583271 34 H 2.761980 1.088466 2.830900 4.234242 3.117344 35 H 2.165059 4.180551 3.548274 1.089608 2.745076 36 H 2.173335 4.243958 2.709034 1.091597 3.443627 37 H 2.164290 4.701712 4.017143 1.092084 2.717121 38 H 3.225623 2.420312 2.734868 3.778458 3.760826 39 H 3.764697 3.876368 2.128195 3.649037 4.958602 40 H 5.137196 5.075627 3.422139 5.619734 6.451422 41 H 5.626340 5.709203 3.420811 5.397531 7.033209 42 H 5.096072 2.872842 3.941502 6.406539 5.613175 43 H 4.950038 5.467477 7.200230 5.791717 3.496165 44 H 6.496047 4.465614 5.023392 7.292470 6.999137 45 H 6.352846 6.887140 8.609805 6.898014 4.855228 46 H 4.568576 5.174361 6.202539 4.638860 3.713050 47 H 8.297404 8.728792 10.425962 8.646587 6.869734 48 H 7.043970 7.472219 8.564507 6.993456 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633065 6.826974 0.000000 19 C 1.381734 2.781346 7.990106 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758066 4.310697 6.812316 4.515525 4.990870 22 C 6.652832 7.302862 1.365149 8.000030 8.562575 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907557 7.806805 1.474515 9.258157 9.173347 25 C 4.882510 4.336138 7.258648 5.549837 5.060478 26 C 9.118976 9.163335 2.508883 10.482215 10.525468 27 C 8.100502 7.582972 2.482650 9.404688 8.955332 28 C 10.311686 10.155808 3.777638 11.668607 11.532143 29 C 9.419449 8.749942 3.760813 10.707173 10.112913 30 C 10.450109 9.974538 4.269020 11.774566 11.348913 31 C 11.799236 11.195626 5.702845 13.109808 12.561108 32 H 2.730342 3.847401 4.308751 3.954220 4.807956 33 H 4.129572 4.489626 3.619967 5.458294 5.741313 34 H 2.886438 4.124121 4.769283 4.158718 5.113075 35 H 4.558229 3.852400 4.094875 5.580380 5.004136 36 H 3.371885 3.011340 5.346887 4.154551 3.853845 37 H 4.539825 4.635411 4.297715 5.500925 5.579133 38 H 4.019240 2.902834 4.940678 5.075033 4.221753 39 H 3.346577 1.082517 6.628933 3.863807 2.145902 40 H 2.150235 3.863638 8.634780 1.082349 3.406734 41 H 3.833451 2.163846 8.932691 3.394930 1.083091 42 H 3.696351 4.807700 7.076403 4.381785 5.368605 43 H 7.572339 8.342218 2.208862 8.907810 9.588273 44 H 5.767001 4.884359 7.970794 6.329743 5.514285 45 H 9.243731 9.554880 2.738304 10.607394 10.889562 46 H 7.335688 6.621397 2.669118 8.596823 7.983883 47 H 11.243936 11.186316 4.651801 12.608714 12.560758 48 H 9.755768 8.829160 4.627757 10.990583 10.160951 21 22 23 24 25 21 C 0.000000 22 C 6.877802 0.000000 23 C 5.057540 8.841452 0.000000 24 C 7.794983 2.536578 9.798868 0.000000 25 C 2.090439 7.684991 5.602168 7.940366 0.000000 26 C 8.857019 3.024694 11.097468 1.399334 9.079443 27 C 7.922939 3.767707 9.755937 1.398602 7.708997 28 C 9.882738 4.405924 12.201029 2.419729 9.891863 29 C 9.052211 4.948742 10.989677 2.419708 8.645927 30 C 9.974101 5.208876 12.155774 2.794668 9.697466 31 C 11.198750 6.619079 13.430805 4.228510 10.770670 32 H 4.946466 4.216075 4.823770 5.691125 6.037476 33 H 3.196443 3.838674 6.118601 4.634782 3.873736 34 H 2.646111 4.602983 5.098844 6.028143 4.138328 35 H 6.405430 4.860640 5.737937 4.898919 6.527630 36 H 6.158853 5.777567 4.330549 6.398314 6.582417 37 H 7.007851 4.626083 5.936656 5.362712 7.594298 38 H 3.697731 5.684340 5.121585 5.621487 3.161266 39 H 4.699145 7.294511 3.367809 7.439048 4.285018 40 H 5.021368 8.493846 2.159851 9.967301 6.293847 41 H 5.777339 9.439225 2.140006 9.853108 5.529344 42 H 1.080589 6.935189 5.160569 8.175345 3.149344 43 H 7.616476 1.079278 9.812373 2.940954 8.493881 44 H 3.134861 8.510263 6.188782 8.512336 1.080665 45 H 9.031856 2.728236 11.339628 2.159880 9.482198 46 H 7.297809 4.030396 8.850721 2.142379 6.971311 47 H 10.747662 5.066260 13.191202 3.402144 10.819003 48 H 9.357946 5.889137 11.141977 3.402306 8.719103 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806906 6.140780 8.073323 7.518206 8.387591 33 H 5.729853 4.912692 6.821099 6.148444 7.004324 34 H 7.064851 6.465918 8.276943 7.770611 8.591768 35 H 6.222870 4.700731 7.165003 5.885039 7.023171 36 H 7.680230 6.374547 8.740136 7.612953 8.713952 37 H 6.504156 5.571619 7.605249 6.821148 7.746587 38 H 6.953979 5.251533 7.800878 6.323490 7.529369 39 H 8.825424 7.036148 9.710163 8.110579 9.395171 40 H 11.131895 10.222930 12.367287 11.552775 12.563539 41 H 11.230158 9.506851 12.165137 10.587590 11.875874 42 H 9.166821 8.467317 10.273086 9.652294 10.497064 43 H 2.914285 4.308201 4.247704 5.307133 5.285076 44 H 9.651565 8.130521 10.352814 8.945662 10.031792 45 H 1.083786 3.397238 2.129445 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792683 0.000000 33 H 8.323079 3.266359 0.000000 34 H 9.955453 2.609236 1.777474 0.000000 35 H 8.269952 3.056907 4.252505 4.737692 0.000000 36 H 9.998103 2.499118 4.718431 4.534224 1.773728 37 H 9.061778 2.475841 4.855544 4.874939 1.772307 38 H 8.696790 4.038325 2.602118 3.469907 3.476143 39 H 10.547029 4.309734 4.531628 4.586279 3.548039 40 H 13.925699 4.478119 6.132917 4.635865 6.449540 41 H 13.025598 5.787440 6.596933 6.114251 5.567995 42 H 11.768265 4.908999 3.577182 2.545420 6.839455 43 H 6.624429 5.149970 4.681318 5.387646 5.914993 44 H 11.007293 6.968967 4.770271 5.190431 7.125859 45 H 4.580118 6.836563 5.939374 7.089106 6.680818 46 H 4.595369 5.573769 4.417247 5.955214 3.853156 47 H 2.673005 8.950172 7.712420 9.118760 8.180605 48 H 2.673250 8.046654 6.631916 8.289559 6.106261 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979976 4.813312 0.000000 39 H 3.160110 4.704809 2.417813 0.000000 40 H 4.958580 6.145957 6.051970 4.946065 0.000000 41 H 4.520977 6.285802 4.772440 2.497970 4.292602 42 H 6.427902 7.183831 4.527284 5.369703 4.667891 43 H 6.811899 5.585119 6.679977 8.355047 9.333338 44 H 7.265421 8.341871 3.684972 4.668809 7.108446 45 H 7.984124 6.705867 7.484068 9.328868 11.167670 46 H 5.550950 4.970017 4.332584 6.017791 9.468334 47 H 9.722230 8.513537 8.833314 10.767380 13.269064 48 H 7.862461 7.240294 6.401355 8.083108 11.894711 41 42 43 44 45 41 H 0.000000 42 H 6.243805 0.000000 43 H 10.483841 7.600776 0.000000 44 H 5.794002 4.164927 9.321547 0.000000 45 H 11.664736 9.218079 2.254598 10.136891 0.000000 46 H 8.489368 7.909488 4.778123 7.366664 4.288357 47 H 13.215237 11.089573 4.697716 11.287697 2.452659 48 H 10.532392 10.049657 6.327493 8.898071 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747196 0.0627364 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4848689241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 3139. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2299 1765. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3167. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2405 726. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000574 -0.000002726 -0.000001934 2 9 0.000000392 -0.000002015 -0.000000407 3 9 -0.000000236 0.000001179 0.000000328 4 8 -0.000000261 0.000001302 0.000000521 5 7 0.000000016 -0.000000917 0.000002755 6 7 0.000000182 -0.000000164 -0.000001318 7 7 -0.000000228 0.000000312 0.000003208 8 7 0.000000099 -0.000000895 0.000004796 9 7 -0.000000445 0.000002059 -0.000000514 10 6 -0.000000018 0.000000088 0.000000163 11 6 0.000000102 -0.000000330 -0.000001399 12 6 0.000000154 -0.000001163 0.000001209 13 6 -0.000000101 0.000000380 0.000000181 14 6 -0.000000073 0.000000930 -0.000002473 15 6 0.000000218 -0.000000987 -0.000001421 16 6 0.000000093 -0.000000701 0.000000005 17 6 -0.000000326 0.000001724 0.000000528 18 6 0.000000178 -0.000001076 -0.000001533 19 6 0.000000145 -0.000000440 0.000000013 20 6 -0.000000416 0.000002016 0.000000563 21 6 0.000000175 -0.000001567 0.000003586 22 6 0.000000545 -0.000002426 -0.000001793 23 6 -0.000000183 0.000000944 0.000000224 24 6 0.000000143 -0.000000384 -0.000001288 25 6 -0.000000304 0.000000317 0.000004678 26 6 0.000000246 -0.000001131 -0.000001582 27 6 -0.000000186 0.000000972 -0.000000788 28 6 0.000000112 -0.000000555 -0.000001204 29 6 -0.000000410 0.000001626 -0.000000701 30 6 -0.000000219 0.000000876 -0.000000913 31 6 0.000000029 0.000001639 -0.000000860 32 1 0.000000287 -0.000001174 -0.000001750 33 1 0.000000192 -0.000001241 0.000001272 34 1 0.000000361 -0.000002167 0.000000906 35 1 -0.000000250 0.000001786 -0.000002140 36 1 -0.000000156 0.000001369 -0.000002419 37 1 0.000000014 0.000000617 -0.000003543 38 1 -0.000000307 0.000001384 0.000001607 39 1 -0.000000497 0.000002556 0.000000716 40 1 0.000000241 -0.000001302 -0.000000246 41 1 -0.000000607 0.000003074 0.000000788 42 1 0.000000389 -0.000002586 0.000003237 43 1 0.000000685 -0.000003298 -0.000001998 44 1 -0.000000398 0.000001074 0.000005421 45 1 0.000000489 -0.000002193 -0.000001993 46 1 -0.000000252 0.000001555 -0.000000588 47 1 0.000000293 -0.000001060 -0.000001630 48 1 -0.000000479 0.000002717 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005421 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000066 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 75 DE= 1.91D-11 DEPred=-8.57D-12 R=-2.23D+00 Trust test=-2.23D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00063 0.00281 0.00313 0.00364 0.00542 Eigenvalues --- 0.00688 0.01010 0.01291 0.01523 0.01594 Eigenvalues --- 0.01839 0.01854 0.02043 0.02118 0.02126 Eigenvalues --- 0.02173 0.02186 0.02204 0.02215 0.02223 Eigenvalues --- 0.02229 0.02236 0.02243 0.02266 0.02278 Eigenvalues --- 0.02297 0.02312 0.02313 0.02333 0.02506 Eigenvalues --- 0.02534 0.02673 0.02882 0.02958 0.03953 Eigenvalues --- 0.04928 0.04964 0.05443 0.05589 0.05685 Eigenvalues --- 0.05757 0.05869 0.06335 0.06684 0.07337 Eigenvalues --- 0.07577 0.08195 0.08478 0.09370 0.12521 Eigenvalues --- 0.14663 0.14928 0.15488 0.15981 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16015 Eigenvalues --- 0.16058 0.16098 0.16146 0.16748 0.16991 Eigenvalues --- 0.17904 0.18987 0.20667 0.21880 0.22208 Eigenvalues --- 0.22669 0.22951 0.23182 0.23940 0.24156 Eigenvalues --- 0.24281 0.24544 0.24831 0.24918 0.25030 Eigenvalues --- 0.25116 0.25864 0.26235 0.26854 0.27276 Eigenvalues --- 0.27773 0.28661 0.29555 0.30405 0.31431 Eigenvalues --- 0.32248 0.32587 0.33999 0.34570 0.34675 Eigenvalues --- 0.34792 0.34798 0.34963 0.35027 0.35213 Eigenvalues --- 0.35518 0.35528 0.35596 0.35620 0.35639 Eigenvalues --- 0.35703 0.35767 0.35804 0.36026 0.36220 Eigenvalues --- 0.36327 0.40853 0.42220 0.42858 0.42959 Eigenvalues --- 0.43291 0.43555 0.45018 0.46242 0.46627 Eigenvalues --- 0.46813 0.47104 0.47553 0.48018 0.48180 Eigenvalues --- 0.48321 0.49319 0.50137 0.50590 0.52311 Eigenvalues --- 0.53161 0.53439 0.55419 0.56415 0.61547 Eigenvalues --- 0.63756 0.67473 1.29975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-9.41579156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47824 0.52176 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 -0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 -0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 -0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 -0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 -0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 -0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 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0.00000 0.00000 0.00000 0.00162 D80 -3.13980 0.00000 -0.00000 0.00000 -0.00000 -3.13980 D81 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D83 3.13258 0.00000 -0.00000 0.00000 -0.00000 3.13258 D84 -0.00782 0.00000 -0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D86 -3.13369 0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D87 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D88 0.00275 -0.00000 -0.00000 -0.00000 -0.00000 0.00275 D89 -3.03098 -0.00000 -0.00001 -0.00001 -0.00001 -3.03100 D90 0.11132 -0.00000 -0.00001 -0.00000 -0.00001 0.11131 D91 0.11595 -0.00000 -0.00001 -0.00000 -0.00001 0.11594 D92 -3.02493 -0.00000 -0.00001 -0.00000 -0.00001 -3.02494 D93 -3.14149 0.00000 -0.00000 0.00000 -0.00000 -3.14149 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00007 D96 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14100 0.00000 0.00000 -0.00000 -0.00000 3.14100 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 -0.00000 0.00000 0.00000 -3.13575 D102 0.01326 -0.00000 -0.00000 0.00000 -0.00000 0.01326 D103 0.00513 0.00000 -0.00000 0.00000 -0.00000 0.00513 D104 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D105 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D106 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00406 D108 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D109 -0.00278 -0.00000 0.00000 -0.00000 0.00000 -0.00278 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D112 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D113 0.00066 -0.00000 -0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13974 D115 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 -0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.742898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747301 -1.743816 2.565063 2 9 0 -3.543917 -1.092397 1.743304 3 9 0 -7.012260 -1.094051 -1.394664 4 8 0 -0.864937 0.257843 -1.278700 5 7 0 -2.114349 2.041050 0.697284 6 7 0 1.541057 -1.028287 0.241956 7 7 0 -1.823955 2.732783 -0.429200 8 7 0 -3.466232 3.759424 0.714502 9 7 0 8.629820 0.991764 -1.645817 10 6 0 -1.554006 -0.222499 -0.148054 11 6 0 -0.891252 -1.574423 0.258623 12 6 0 -1.417112 0.803480 1.000080 13 6 0 -3.033842 -0.459024 -0.479765 14 6 0 -0.807060 -2.534083 -0.932217 15 6 0 0.474439 -1.399994 0.874065 16 6 0 -3.958614 -0.880211 0.471241 17 6 0 -3.520149 -0.263887 -1.771323 18 6 0 2.646801 -0.984808 1.067093 19 6 0 -5.295198 -1.101250 0.199441 20 6 0 -4.854830 -0.472601 -2.096984 21 6 0 -3.095992 2.667823 1.360358 22 6 0 2.403126 -1.339558 2.362627 23 6 0 -5.719286 -0.887643 -1.100520 24 6 0 3.942759 -0.568976 0.499844 25 6 0 -2.662316 3.750479 -0.374496 26 6 0 5.123736 -0.629085 1.248052 27 6 0 4.000776 -0.101265 -0.816958 28 6 0 6.329853 -0.228308 0.701874 29 6 0 5.202488 0.301153 -1.373907 30 6 0 6.374312 0.240220 -0.615019 31 6 0 7.622256 0.655929 -1.185742 32 1 0 -1.536905 -2.014343 1.022440 33 1 0 -0.359609 1.030087 1.143014 34 1 0 -1.830304 0.414693 1.928991 35 1 0 -0.148686 -2.126419 -1.698767 36 1 0 -1.794585 -2.698514 -1.367352 37 1 0 -0.410359 -3.498493 -0.607890 38 1 0 -1.055021 1.212126 -1.357845 39 1 0 -2.820809 0.053045 -2.534422 40 1 0 -5.976132 -1.427371 0.974975 41 1 0 -5.224462 -0.319174 -3.103422 42 1 0 -3.498470 2.302286 2.294202 43 1 0 3.089269 -1.380398 3.194721 44 1 0 -2.688814 4.508220 -1.144537 45 1 0 5.108267 -0.998536 2.266805 46 1 0 3.087392 -0.056840 -1.396429 47 1 0 7.239430 -0.279248 1.288897 48 1 0 5.237983 0.663916 -2.394643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417486 0.000000 3 F 8.735698 4.677205 0.000000 4 O 4.623901 4.258238 6.295288 0.000000 5 N 5.099299 3.599488 6.180181 2.940301 0.000000 6 N 2.557119 5.302370 8.708736 3.123353 4.794805 7 N 5.967990 4.723351 6.518840 2.786879 1.353436 8 N 7.173847 4.960306 6.370173 4.795900 2.186479 9 N 9.346070 12.807410 15.782534 9.530153 11.046641 10 C 3.869292 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690877 2.944492 6.375038 2.407375 1.452379 13 C 5.021824 2.367145 4.131357 2.419989 2.912264 14 C 3.907880 4.089897 6.386866 2.813938 5.029524 15 C 1.747038 4.122788 7.828882 3.029314 4.309740 16 C 5.222599 1.354674 3.584979 3.732064 3.462106 17 C 6.261434 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228469 9.968432 4.402185 5.653417 19 C 6.520802 2.334647 2.342973 4.864077 4.498855 20 C 7.398280 4.104930 2.352436 4.137921 4.651517 21 C 5.973673 3.806120 6.089253 4.213102 1.340199 22 C 1.716439 5.984311 10.140365 5.146959 5.882980 23 C 7.482398 3.586292 1.341979 4.990851 4.980453 24 C 3.982001 7.607265 11.130018 5.192377 6.598467 25 C 7.103082 5.358708 6.590313 4.030715 2.090724 26 C 4.704288 8.694144 12.429100 6.560131 7.734523 27 C 4.972036 8.028679 11.072774 4.900747 6.654111 28 C 6.077263 9.966071 13.533549 7.478236 8.743829 29 C 6.288567 9.389280 12.294189 6.068326 7.800844 30 C 6.761108 10.281480 13.475475 7.269629 8.776246 31 C 8.190991 11.675589 14.740256 8.497032 10.013282 32 H 2.769561 2.323301 6.055480 3.302971 4.109183 33 H 3.307871 3.873643 7.430312 2.591605 2.073604 34 H 3.421666 2.289601 6.338427 3.353478 2.059810 35 H 4.373720 4.944153 6.947439 2.524714 5.193524 36 H 4.778757 3.913560 5.458863 3.100347 5.179617 37 H 3.806140 4.597456 7.070039 3.842745 5.940842 38 H 5.232128 4.595928 6.388153 0.976243 2.456186 39 H 6.478030 4.487078 4.492565 2.333285 3.859427 40 H 6.916145 2.572587 2.607652 5.834665 5.198117 41 H 8.356033 5.187761 2.591623 4.761095 5.448746 42 H 5.871190 3.439394 6.122871 4.886805 2.129362 43 H 2.452215 6.796228 11.098889 6.191209 6.709780 44 H 8.040894 6.359068 7.080974 4.627119 3.131971 45 H 4.434233 8.668515 12.661858 7.058913 7.991787 46 H 4.900545 7.409762 10.152773 3.966585 5.986893 47 H 6.776525 10.823505 14.525015 8.518320 9.655411 48 H 7.110702 9.865547 12.416072 6.217383 8.094028 6 7 8 9 10 6 N 0.000000 7 N 5.091111 0.000000 8 N 6.943949 2.249249 0.000000 9 N 7.608866 10.667367 12.631133 0.000000 10 C 3.221928 2.980873 4.500702 10.364750 0.000000 11 C 2.492925 4.460388 5.940393 10.043059 1.559592 12 C 3.561024 2.435276 3.608054 10.391201 1.545828 13 C 4.666331 3.413797 4.405512 11.811244 1.534891 14 C 3.026509 5.387668 7.027880 10.099284 2.552696 15 C 1.294373 4.905197 6.494147 8.864567 2.558478 16 C 5.506441 4.292003 4.672026 12.901740 2.568706 17 C 5.500310 3.695726 4.729615 12.215325 2.549987 18 C 1.380366 6.003918 7.746046 6.860265 4.438973 19 C 6.836777 5.210040 5.218865 14.201824 3.858688 20 C 6.832774 4.716163 5.267133 13.571430 3.841395 21 C 6.034425 2.196545 1.321286 12.220512 3.606520 22 C 2.310259 6.499728 7.947659 7.763659 4.817700 23 C 7.384755 5.360201 5.474102 14.481932 4.324253 24 C 2.458789 6.709674 8.583371 5.385937 5.545651 25 C 6.394135 1.319677 1.353617 11.693549 4.130881 26 C 3.742616 7.898465 9.660809 4.826412 6.834227 27 C 2.833882 6.489197 8.544384 4.828019 5.596225 28 C 4.876890 8.748255 10.576646 3.505721 7.929542 29 C 4.217167 7.495078 9.563879 3.506777 6.886736 30 C 5.069898 8.570821 10.535118 2.591270 7.955526 31 C 6.469612 9.701370 11.670354 1.157428 9.276434 32 H 3.324954 4.972410 6.095368 10.932455 2.140340 33 H 2.943016 2.741412 4.157404 9.412166 2.159262 34 H 4.036627 3.306757 3.916435 11.069167 2.190085 35 H 2.797773 5.294353 7.174478 9.316010 2.829231 36 H 4.062762 5.511803 6.988096 11.061822 2.770418 37 H 3.260702 6.392103 7.985264 10.147144 3.500217 38 H 3.783971 1.940629 4.073977 9.691627 1.941836 39 H 5.282371 3.550588 4.970847 11.523356 2.715781 40 H 7.563380 6.043108 5.768040 15.035112 4.718910 41 H 7.580676 5.294275 5.856866 13.992294 4.713363 42 H 6.379754 3.225871 2.149358 12.819385 4.014983 43 H 3.352576 7.361442 8.691596 7.730179 5.837370 44 H 7.104019 2.100444 2.149675 11.862892 4.965931 45 H 4.101936 8.321471 9.928235 5.627721 7.128791 46 H 2.453400 5.730520 7.872096 5.646261 4.809206 47 H 5.841968 9.704078 11.456526 3.487292 8.910250 48 H 4.845871 7.616701 9.747425 3.488952 7.208606 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077196 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825869 4.481563 17 C 3.570614 3.639054 1.393805 3.635758 4.923977 18 C 3.676832 4.440479 5.910916 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845311 5.816621 20 C 4.740553 4.799802 2.435483 4.689438 6.171572 21 C 4.906256 2.534603 3.628648 6.128208 5.434298 22 C 3.915983 4.587304 6.197996 4.752703 2.437069 23 C 5.062494 5.077511 2.789383 5.183536 6.521021 24 C 4.943356 5.555365 7.045898 5.336030 3.586066 25 C 5.647308 3.482068 4.227177 6.576377 6.158369 26 C 6.168688 6.700479 8.340285 6.599767 4.727592 27 C 5.221016 5.785646 7.051776 5.389543 4.120838 28 C 7.358862 7.821060 9.440778 7.676091 5.973974 29 C 6.581535 7.050336 8.319524 6.659453 5.504700 30 C 7.539536 7.976972 9.435073 7.705159 6.302077 31 C 8.918547 9.301062 10.737502 9.016309 7.717572 32 H 1.092618 2.820457 2.629916 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148506 2.583266 34 H 2.761980 1.088466 2.830900 4.234243 3.117339 35 H 2.165059 4.180549 3.548281 1.089608 2.745075 36 H 2.173335 4.243958 2.709038 1.091597 3.443627 37 H 2.164289 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420313 2.734867 3.778455 3.760830 39 H 3.764697 3.876368 2.128195 3.649038 4.958605 40 H 5.137196 5.075627 3.422139 5.619741 6.451418 41 H 5.626340 5.709203 3.420811 5.397536 7.033210 42 H 5.096081 2.872842 3.941523 6.406553 5.613170 43 H 4.950037 5.467471 7.200227 5.791717 3.496165 44 H 6.496048 4.465614 5.023393 7.292469 6.999137 45 H 6.352847 6.887120 8.609800 6.898024 4.855229 46 H 4.568575 5.174357 6.202543 4.638856 3.713049 47 H 8.297405 8.728770 10.425958 8.646596 6.869735 48 H 7.043969 7.472209 8.564510 6.993456 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633060 6.826976 0.000000 19 C 1.381734 2.781346 7.990102 0.000000 20 C 2.750477 1.389601 8.157709 2.421299 0.000000 21 C 3.758084 4.310714 6.812297 4.515546 4.990891 22 C 6.652825 7.302862 1.365150 8.000023 8.562574 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907552 7.806809 1.474515 9.258153 9.173351 25 C 4.882515 4.336143 7.258639 5.549842 5.060483 26 C 9.118969 9.163337 2.508883 10.482209 10.525471 27 C 8.100500 7.582979 2.482649 9.404689 8.955340 28 C 10.311679 10.155811 3.777638 11.668602 11.532147 29 C 9.419447 8.749949 3.760813 10.707173 10.112921 30 C 10.450105 9.974543 4.269020 11.774564 11.348919 31 C 11.799232 11.195631 5.702845 13.109807 12.561115 32 H 2.730339 3.847397 4.308751 3.954217 4.807952 33 H 4.129571 4.489626 3.619954 5.458294 5.741313 34 H 2.886437 4.124120 4.769270 4.158716 5.113074 35 H 4.558237 3.852409 4.094875 5.580390 5.004147 36 H 3.371894 3.011341 5.346889 4.154562 3.853849 37 H 4.539828 4.635413 4.297721 5.500928 5.579135 38 H 4.019239 2.902831 4.940681 5.075032 4.221751 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634774 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696378 4.807723 7.076379 4.381816 5.368634 43 H 7.572331 8.342218 2.208862 8.907801 9.588272 44 H 5.767003 4.884361 7.970787 6.329745 5.514287 45 H 9.243721 9.554880 2.738304 10.607385 10.889562 46 H 7.335690 6.621406 2.669118 8.596826 7.983892 47 H 11.243928 11.186318 4.651801 12.608707 12.560760 48 H 9.755768 8.829168 4.627757 10.990586 10.160962 21 22 23 24 25 21 C 0.000000 22 C 6.877786 0.000000 23 C 5.057562 8.841447 0.000000 24 C 7.794957 2.536578 9.798868 0.000000 25 C 2.090439 7.684987 5.602174 7.940351 0.000000 26 C 8.856983 3.024693 11.097467 1.399334 9.079419 27 C 7.922920 3.767708 9.755942 1.398602 7.708988 28 C 9.882698 4.405923 12.201028 2.419729 9.891836 29 C 9.052187 4.948742 10.989682 2.419708 8.645913 30 C 9.974067 5.208876 12.155776 2.794668 9.697443 31 C 11.198713 6.619079 13.430809 4.228510 10.770644 32 H 4.946476 4.216075 4.823766 5.691126 6.037479 33 H 3.196437 3.838668 6.118601 4.634764 3.873736 34 H 2.646111 4.602974 5.098843 6.028127 4.138328 35 H 6.405436 4.860640 5.737949 4.898922 6.527631 36 H 6.158866 5.777567 4.330558 6.398317 6.582418 37 H 7.007859 4.626086 5.936660 5.362721 7.594299 38 H 3.697735 5.684346 5.121583 5.621489 3.161267 39 H 4.699160 7.294514 3.367809 7.439055 4.285023 40 H 5.021389 8.493836 2.159851 9.967296 6.293852 41 H 5.777359 9.439226 2.140006 9.853114 5.529350 42 H 1.080589 6.935167 5.160602 8.175313 3.149344 43 H 7.616458 1.079278 9.812367 2.940954 8.493877 44 H 3.134861 8.510262 6.188783 8.512324 1.080665 45 H 9.031816 2.728234 11.339624 2.159880 9.482171 46 H 7.297801 4.030396 8.850728 2.142379 6.971311 47 H 10.747617 5.066259 13.191200 3.402145 10.818971 48 H 9.357927 5.889138 11.141985 3.402306 8.719093 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806907 6.140779 8.073324 7.518206 8.387591 33 H 5.729830 4.912678 6.821075 6.148427 7.004303 34 H 7.064830 6.465906 8.276921 7.770597 8.591749 35 H 6.222875 4.700731 7.165010 5.885040 7.023175 36 H 7.680237 6.374547 8.740143 7.612954 8.713957 37 H 6.504170 5.571623 7.605264 6.821154 7.746598 38 H 6.953977 5.251537 7.800875 6.323492 7.529368 39 H 8.825430 7.036158 9.710169 8.110589 9.395179 40 H 11.131887 10.222929 12.367279 11.552774 12.563535 41 H 11.230164 9.506862 12.165144 10.587602 11.875884 42 H 9.166777 8.467293 10.273039 9.652265 10.497023 43 H 2.914283 4.308201 4.247703 5.307134 5.285076 44 H 9.651545 8.130514 10.352791 8.945650 10.031772 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323056 3.266362 0.000000 34 H 9.955433 2.609241 1.777474 0.000000 35 H 8.269957 3.056907 4.252498 4.737691 0.000000 36 H 9.998108 2.499119 4.718428 4.534227 1.773728 37 H 9.061790 2.475840 4.855541 4.874940 1.772307 38 H 8.696788 4.038326 2.602121 3.469907 3.476141 39 H 10.547039 4.309730 4.531629 4.586278 3.548046 40 H 13.925695 4.478116 6.132917 4.635864 6.449550 41 H 13.025609 5.787436 6.596933 6.114250 5.568007 42 H 11.768222 4.909012 3.577174 2.545420 6.839465 43 H 6.624429 5.149969 4.681314 5.387636 5.914991 44 H 11.007270 6.968968 4.770272 5.190431 7.125859 45 H 4.580118 6.836565 5.939350 7.089083 6.680825 46 H 4.595369 5.573767 4.417239 5.955208 3.853151 47 H 2.673005 8.950174 7.712394 9.118736 8.180613 48 H 2.673250 8.046654 6.631902 8.289547 6.106260 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979968 4.813310 0.000000 39 H 3.160106 4.704809 2.417811 0.000000 40 H 4.958592 6.145961 6.051969 4.946065 0.000000 41 H 4.520980 6.285805 4.772437 2.497970 4.292602 42 H 6.427923 7.183843 4.527288 5.369723 4.667924 43 H 6.811899 5.585121 6.679984 8.355051 9.333326 44 H 7.265419 8.341871 3.684972 4.668810 7.108448 45 H 7.984133 6.705884 7.484065 9.328872 11.167659 46 H 5.550945 4.970014 4.332592 6.017803 9.468336 47 H 9.722239 8.513554 8.833309 10.767386 13.269054 48 H 7.862460 7.240297 6.401358 8.083120 11.894712 41 42 43 44 45 41 H 0.000000 42 H 6.243833 0.000000 43 H 10.483842 7.600750 0.000000 44 H 5.794004 4.164927 9.321547 0.000000 45 H 11.664740 9.218031 2.254595 10.136867 0.000000 46 H 8.489380 7.909476 4.778125 7.366667 4.288357 47 H 13.215244 11.089519 4.697715 11.287669 2.452659 48 H 10.532406 10.049633 6.327494 8.898063 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747193 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4849594020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 460. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2483 2098. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 460. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2426 768. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002698 -0.000001906 2 9 0.000000386 -0.000002023 -0.000000347 3 9 -0.000000245 0.000001171 0.000000301 4 8 -0.000000256 0.000001305 0.000000546 5 7 0.000000019 -0.000000761 0.000002716 6 7 0.000000005 -0.000000242 -0.000001296 7 7 -0.000000077 0.000000469 0.000003529 8 7 -0.000000121 -0.000001055 0.000004768 9 7 -0.000000350 0.000002055 -0.000000599 10 6 -0.000000049 0.000000100 0.000000153 11 6 0.000000163 -0.000000378 -0.000001407 12 6 0.000000171 -0.000001121 0.000001208 13 6 -0.000000090 0.000000343 0.000000215 14 6 -0.000000100 0.000000952 -0.000002439 15 6 0.000000233 -0.000000912 -0.000001517 16 6 0.000000172 -0.000000657 -0.000000114 17 6 -0.000000337 0.000001734 0.000000513 18 6 0.000000304 -0.000001071 -0.000001457 19 6 0.000000052 -0.000000461 -0.000000054 20 6 -0.000000387 0.000002017 0.000000542 21 6 0.000000119 -0.000001683 0.000003531 22 6 0.000000501 -0.000002429 -0.000001789 23 6 -0.000000166 0.000000908 0.000000348 24 6 0.000000135 -0.000000390 -0.000001274 25 6 -0.000000141 0.000000278 0.000004524 26 6 0.000000315 -0.000001150 -0.000001606 27 6 -0.000000136 0.000001067 -0.000000846 28 6 0.000000141 -0.000000520 -0.000001537 29 6 -0.000000193 0.000001678 -0.000000546 30 6 -0.000000097 0.000000884 -0.000000947 31 6 -0.000000410 0.000001527 -0.000000611 32 1 0.000000298 -0.000001175 -0.000001735 33 1 0.000000188 -0.000001263 0.000001256 34 1 0.000000364 -0.000002144 0.000000904 35 1 -0.000000260 0.000001777 -0.000002137 36 1 -0.000000165 0.000001364 -0.000002424 37 1 0.000000022 0.000000604 -0.000003555 38 1 -0.000000306 0.000001387 0.000001591 39 1 -0.000000510 0.000002576 0.000000719 40 1 0.000000260 -0.000001305 -0.000000236 41 1 -0.000000603 0.000003074 0.000000786 42 1 0.000000342 -0.000002609 0.000003201 43 1 0.000000696 -0.000003305 -0.000001988 44 1 -0.000000413 0.000001120 0.000005431 45 1 0.000000496 -0.000002272 -0.000001976 46 1 -0.000000291 0.000001624 -0.000000577 47 1 0.000000261 -0.000001149 -0.000001643 48 1 -0.000000518 0.000002758 -0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005431 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000086 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 76 DE= 1.64D-11 DEPred=-1.74D-11 R=-9.39D-01 Trust test=-9.39D-01 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00104 0.00193 0.00308 0.00373 0.00571 Eigenvalues --- 0.00652 0.01014 0.01310 0.01524 0.01590 Eigenvalues --- 0.01826 0.01842 0.02040 0.02113 0.02121 Eigenvalues --- 0.02173 0.02186 0.02198 0.02213 0.02222 Eigenvalues --- 0.02228 0.02236 0.02243 0.02265 0.02275 Eigenvalues --- 0.02293 0.02304 0.02313 0.02333 0.02513 Eigenvalues --- 0.02533 0.02653 0.02896 0.02967 0.03943 Eigenvalues --- 0.04919 0.05000 0.05417 0.05580 0.05680 Eigenvalues --- 0.05714 0.05902 0.06349 0.06686 0.07338 Eigenvalues --- 0.07547 0.08120 0.08527 0.09368 0.12593 Eigenvalues --- 0.14435 0.14889 0.15520 0.15970 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16015 Eigenvalues --- 0.16060 0.16098 0.16142 0.16750 0.16956 Eigenvalues --- 0.17748 0.19282 0.20895 0.21909 0.22233 Eigenvalues --- 0.22676 0.22969 0.23034 0.23793 0.24132 Eigenvalues --- 0.24202 0.24541 0.24827 0.24922 0.25040 Eigenvalues --- 0.25154 0.25839 0.26230 0.26853 0.27297 Eigenvalues --- 0.27649 0.28696 0.29551 0.30365 0.31341 Eigenvalues --- 0.32227 0.32624 0.34000 0.34571 0.34673 Eigenvalues --- 0.34750 0.34797 0.34882 0.34996 0.35202 Eigenvalues --- 0.35516 0.35523 0.35587 0.35617 0.35639 Eigenvalues --- 0.35693 0.35749 0.35804 0.36012 0.36223 Eigenvalues --- 0.36362 0.40692 0.42239 0.42809 0.42918 Eigenvalues --- 0.43278 0.43705 0.44985 0.46217 0.46463 Eigenvalues --- 0.46799 0.47099 0.47505 0.47988 0.48140 Eigenvalues --- 0.48303 0.49212 0.49897 0.50564 0.52191 Eigenvalues --- 0.53107 0.53514 0.55359 0.56380 0.61452 Eigenvalues --- 0.63719 0.67523 1.29757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.70031021D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46496 0.53504 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 -0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 0.00000 -0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 0.00000 -0.00000 0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 -0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 0.00000 0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 -0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 -0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95760 A7 1.79603 0.00000 -0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 -0.00000 0.00000 0.00000 1.92916 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 -0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 -0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 -0.00000 0.00000 -0.00000 1.91768 A19 1.90046 0.00000 -0.00000 0.00000 0.00000 1.90046 A20 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 -0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 -0.00000 0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 0.00000 0.00000 1.94247 A26 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 -0.00000 0.00000 -0.00000 0.00000 2.14074 A28 2.11189 0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 -0.00000 -0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89635 -0.00000 -0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 0.00000 -0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.453697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747306 -1.743784 2.565074 2 9 0 -3.543926 -1.092403 1.743298 3 9 0 -7.012245 -1.094066 -1.394696 4 8 0 -0.864931 0.257866 -1.278680 5 7 0 -2.114371 2.041053 0.697304 6 7 0 1.541063 -1.028278 0.241960 7 7 0 -1.823966 2.732800 -0.429169 8 7 0 -3.466285 3.759402 0.714508 9 7 0 8.629834 0.991709 -1.645847 10 6 0 -1.554006 -0.222486 -0.148042 11 6 0 -0.891248 -1.574409 0.258632 12 6 0 -1.417125 0.803488 1.000098 13 6 0 -3.033838 -0.459018 -0.479765 14 6 0 -0.807054 -2.534067 -0.932208 15 6 0 0.474444 -1.399976 0.874072 16 6 0 -3.958615 -0.880215 0.471231 17 6 0 -3.520137 -0.263878 -1.771326 18 6 0 2.646808 -0.984795 1.067096 19 6 0 -5.295195 -1.101260 0.199421 20 6 0 -4.854814 -0.472599 -2.096998 21 6 0 -3.096039 2.667803 1.360362 22 6 0 2.403132 -1.339533 2.362633 23 6 0 -5.719275 -0.887651 -1.100542 24 6 0 3.942766 -0.568976 0.499840 25 6 0 -2.662346 3.750481 -0.374474 26 6 0 5.123744 -0.629081 1.248048 27 6 0 4.000785 -0.101281 -0.816968 28 6 0 6.329863 -0.228317 0.701863 29 6 0 5.202498 0.301123 -1.373923 30 6 0 6.374323 0.240193 -0.615036 31 6 0 7.622269 0.655887 -1.185766 32 1 0 -1.536899 -2.014332 1.022450 33 1 0 -0.359625 1.030103 1.143038 34 1 0 -1.830319 0.414694 1.929005 35 1 0 -0.148684 -2.126400 -1.698760 36 1 0 -1.794579 -2.698505 -1.367340 37 1 0 -0.410345 -3.498475 -0.607883 38 1 0 -1.055019 1.212148 -1.357822 39 1 0 -2.820794 0.053062 -2.534419 40 1 0 -5.976133 -1.427389 0.974949 41 1 0 -5.224439 -0.319170 -3.103438 42 1 0 -3.498530 2.302251 2.294195 43 1 0 3.089276 -1.380369 3.194727 44 1 0 -2.688841 4.508228 -1.144509 45 1 0 5.108274 -0.998518 2.266806 46 1 0 3.087401 -0.056859 -1.396439 47 1 0 7.239440 -0.279255 1.288887 48 1 0 5.237994 0.663872 -2.394664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417498 0.000000 3 F 8.735706 4.677205 0.000000 4 O 4.623890 4.258238 6.295288 0.000000 5 N 5.099290 3.599483 6.180179 2.940301 0.000000 6 N 2.557119 5.302380 8.708734 3.123351 4.794823 7 N 5.967976 4.723351 6.518848 2.786883 1.353436 8 N 7.173842 4.960287 6.370143 4.795894 2.186479 9 N 9.346070 12.807430 15.782528 9.530158 11.046693 10 C 3.869287 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077866 6.358525 2.391914 3.841878 12 C 3.690868 2.944491 6.375038 2.407374 1.452379 13 C 5.021825 2.367145 4.131357 2.419989 2.912262 14 C 3.907885 4.089889 6.386854 2.813944 5.029524 15 C 1.747039 4.122796 7.828883 3.029308 4.309744 16 C 5.222607 1.354675 3.584979 3.732063 3.462102 17 C 6.261434 3.611038 3.609139 2.750460 3.658280 18 C 2.535371 6.228484 9.968433 4.402179 5.653435 19 C 6.520811 2.334647 2.342973 4.864077 4.498852 20 C 7.398282 4.104930 2.352436 4.137921 4.651516 21 C 5.973670 3.806099 6.089226 4.213096 1.340199 22 C 1.716439 5.984325 10.140371 5.146949 5.882986 23 C 7.482404 3.586292 1.341978 4.990851 4.980451 24 C 3.982001 7.607281 11.130017 5.192375 6.598496 25 C 7.103071 5.358700 6.590304 4.030713 2.090724 26 C 4.704289 8.694162 12.429101 6.560127 7.734549 27 C 4.972037 8.028695 11.072769 4.900751 6.654153 28 C 6.077263 9.966089 13.533548 7.478234 8.743863 29 C 6.288567 9.389298 12.294183 6.068331 7.800892 30 C 6.761108 10.281498 13.475471 7.269631 8.776289 31 C 8.190991 11.675609 14.740251 8.497036 10.013331 32 H 2.769563 2.323302 6.055486 3.302972 4.109178 33 H 3.307859 3.873643 7.430312 2.591603 2.073604 34 H 3.421661 2.289602 6.338431 3.353478 2.059810 35 H 4.373726 4.944146 6.947419 2.524718 5.193526 36 H 4.778760 3.913546 5.458847 3.100360 5.179617 37 H 3.806147 4.597452 7.070032 3.842749 5.940841 38 H 5.232115 4.595928 6.388155 0.976243 2.456186 39 H 6.478026 4.487078 4.492564 2.333286 3.859427 40 H 6.916157 2.572587 2.607653 5.834664 5.198113 41 H 8.356034 5.187761 2.591623 4.761095 5.448745 42 H 5.871192 3.439364 6.122833 4.886797 2.129362 43 H 2.452215 6.796245 11.098897 6.191199 6.709784 44 H 8.040882 6.359062 7.080968 4.627119 3.131971 45 H 4.434234 8.668532 12.661861 7.058906 7.991804 46 H 4.900545 7.409777 10.152766 3.966592 5.986938 47 H 6.776526 10.823524 14.525015 8.518317 9.655443 48 H 7.110702 9.865564 12.416064 6.217391 8.094082 6 7 8 9 10 6 N 0.000000 7 N 5.091124 0.000000 8 N 6.943970 2.249249 0.000000 9 N 7.608866 10.667411 12.631211 0.000000 10 C 3.221933 2.980877 4.500693 10.364762 0.000000 11 C 2.492924 4.460390 5.940386 10.043057 1.559592 12 C 3.561042 2.435276 3.608053 10.391239 1.545828 13 C 4.666333 3.413803 4.405493 11.811249 1.534891 14 C 3.026504 5.387675 7.027869 10.099269 2.552696 15 C 1.294373 4.905198 6.494151 8.864567 2.558478 16 C 5.506445 4.292006 4.672003 12.901750 2.568706 17 C 5.500306 3.695735 4.729593 12.215320 2.549987 18 C 1.380366 6.003927 7.746072 6.860265 4.438976 19 C 6.836780 5.210045 5.218838 14.201830 3.858688 20 C 6.832770 4.716171 5.267107 13.571421 3.841395 21 C 6.034447 2.196546 1.321286 12.220584 3.606511 22 C 2.310259 6.499724 7.947674 7.763660 4.817700 23 C 7.384754 5.360208 5.474073 14.481929 4.324253 24 C 2.458789 6.709694 8.583413 5.385937 5.545657 25 C 6.394152 1.319677 1.353617 11.693611 4.130878 26 C 3.742616 7.898480 9.660852 4.826412 6.834233 27 C 2.833881 6.489232 8.544439 4.828019 5.596236 28 C 4.876889 8.748279 10.576700 3.505721 7.929550 29 C 4.217166 7.495120 9.563945 3.506777 6.886748 30 C 5.069898 8.570857 10.535183 2.591270 7.955536 31 C 6.469612 9.701411 11.670427 1.157428 9.276445 32 H 3.324953 4.972410 6.095356 10.932454 2.140340 33 H 2.943040 2.741407 4.157409 9.412212 2.159262 34 H 4.036645 3.306757 3.916435 11.069206 2.190085 35 H 2.797769 5.294360 7.174469 9.315996 2.829230 36 H 4.062759 5.511814 6.988080 11.061810 2.770420 37 H 3.260690 6.392109 7.985254 10.147116 3.500217 38 H 3.783973 1.940634 4.073973 9.691643 1.941837 39 H 5.282364 3.550597 4.970830 11.523346 2.715782 40 H 7.563385 6.043112 5.768012 15.035121 4.718909 41 H 7.580669 5.294285 5.856840 13.992279 4.713363 42 H 6.379779 3.225871 2.149358 12.819464 4.014971 43 H 3.352576 7.361435 8.691612 7.730180 5.837368 44 H 7.104033 2.100444 2.149675 11.862953 4.965930 45 H 4.101936 8.321477 9.928268 5.627721 7.128793 46 H 2.453399 5.730562 7.872151 5.646261 4.809219 47 H 5.841968 9.704098 11.456579 3.487292 8.910257 48 H 4.845870 7.616753 9.747499 3.488952 7.208620 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904519 3.077191 0.000000 15 C 1.508080 2.906746 3.876380 2.488182 0.000000 16 C 3.152118 3.094143 1.391766 3.825860 4.481567 17 C 3.570613 3.639054 1.393806 3.635752 4.923974 18 C 3.676832 4.440495 5.910918 4.280960 2.220089 19 C 4.429687 4.394152 2.446938 4.845300 5.816625 20 C 4.740552 4.799802 2.435483 4.689429 6.171570 21 C 4.906249 2.534603 3.628629 6.128196 5.434304 22 C 3.915983 4.587310 6.197998 4.752703 2.437069 23 C 5.062493 5.077512 2.789384 5.183526 6.521022 24 C 4.943356 5.555390 7.045902 5.336023 3.586066 25 C 5.647306 3.482067 4.227171 6.576376 6.158371 26 C 6.168688 6.700501 8.340288 6.599762 4.727593 27 C 5.221016 5.785680 7.051780 5.389531 4.120838 28 C 7.358862 7.821086 9.440782 7.676083 5.973974 29 C 6.581534 7.050373 8.319529 6.659439 5.504700 30 C 7.539535 7.977006 9.435077 7.705147 6.302077 31 C 8.918546 9.301099 10.737507 9.016295 7.717571 32 H 1.092618 2.820452 2.629920 2.150229 2.108304 33 H 2.801478 1.090914 3.464446 4.148511 2.583272 34 H 2.761980 1.088466 2.830902 4.234242 3.117346 35 H 2.165059 4.180553 3.548270 1.089608 2.745077 36 H 2.173335 4.243959 2.709032 1.091597 3.443627 37 H 2.164290 4.701712 4.017143 1.092084 2.717120 38 H 3.225623 2.420312 2.734868 3.778460 3.760825 39 H 3.764697 3.876369 2.128195 3.649036 4.958601 40 H 5.137196 5.075627 3.422139 5.619730 6.451423 41 H 5.626339 5.709204 3.420811 5.397527 7.033207 42 H 5.096069 2.872842 3.941497 6.406535 5.613177 43 H 4.950038 5.467475 7.200230 5.791718 3.496165 44 H 6.496047 4.465613 5.023389 7.292470 6.999138 45 H 6.352848 6.887134 8.609803 6.898022 4.855230 46 H 4.568574 5.174393 6.202547 4.638841 3.713049 47 H 8.297405 8.728794 10.425962 8.646589 6.869735 48 H 7.043968 7.472250 8.564515 6.993439 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633068 6.826973 0.000000 19 C 1.381734 2.781346 7.990108 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758061 4.310693 6.812325 4.515519 4.990867 22 C 6.652834 7.302860 1.365149 8.000032 8.562574 23 C 2.360180 2.382279 8.642883 1.383971 1.382926 24 C 7.907560 7.806805 1.474515 9.258159 9.173346 25 C 4.882506 4.336136 7.258655 5.549833 5.060475 26 C 9.118978 9.163333 2.508883 10.482217 10.525466 27 C 8.100508 7.582974 2.482649 9.404693 8.955333 28 C 10.311689 10.155807 3.777638 11.668610 11.532142 29 C 9.419455 8.749944 3.760813 10.707178 10.112913 30 C 10.450114 9.974539 4.269020 11.774570 11.348912 31 C 11.799242 11.195626 5.702845 13.109813 12.561107 32 H 2.730343 3.847402 4.308751 3.954222 4.807957 33 H 4.129572 4.489626 3.619975 5.458294 5.741313 34 H 2.886440 4.124123 4.769289 4.158719 5.113077 35 H 4.558224 3.852395 4.094874 5.580374 5.004129 36 H 3.371880 3.011339 5.346886 4.154545 3.853842 37 H 4.539824 4.635410 4.297711 5.500922 5.579130 38 H 4.019239 2.902833 4.940679 5.075032 4.221752 39 H 3.346577 1.082517 6.628930 3.863807 2.145902 40 H 2.150235 3.863638 8.634783 1.082349 3.406734 41 H 3.833451 2.163846 8.932689 3.394930 1.083091 42 H 3.696344 4.807696 7.076412 4.381777 5.368600 43 H 7.572341 8.342216 2.208862 8.907813 9.588272 44 H 5.766997 4.884357 7.970800 6.329739 5.514283 45 H 9.243731 9.554877 2.738304 10.607394 10.889559 46 H 7.335697 6.621401 2.669118 8.596829 7.983884 47 H 11.243938 11.186314 4.651801 12.608715 12.560755 48 H 9.755776 8.829163 4.627757 10.990589 10.160952 21 22 23 24 25 21 C 0.000000 22 C 6.877803 0.000000 23 C 5.057536 8.841452 0.000000 24 C 7.795000 2.536578 9.798868 0.000000 25 C 2.090439 7.684990 5.602165 7.940381 0.000000 26 C 8.857025 3.024694 11.097468 1.399334 9.079446 27 C 7.922973 3.767708 9.755939 1.398602 7.709033 28 C 9.882750 4.405924 12.201029 2.419729 9.891873 29 C 9.052249 4.948742 10.989679 2.419708 8.645967 30 C 9.974128 5.208877 12.155775 2.794668 9.697493 31 C 11.198781 6.619080 13.430806 4.228510 10.770702 32 H 4.946462 4.216075 4.823772 5.691125 6.037474 33 H 3.196444 3.838673 6.118601 4.634795 3.873736 34 H 2.646111 4.602984 5.098846 6.028154 4.138328 35 H 6.405428 4.860643 5.737930 4.898917 6.527630 36 H 6.158849 5.777567 4.330544 6.398311 6.582417 37 H 7.007848 4.626084 5.936654 5.362704 7.594298 38 H 3.697731 5.684336 5.121584 5.621492 3.161267 39 H 4.699143 7.294508 3.367809 7.439046 4.285018 40 H 5.021362 8.493849 2.159851 9.967305 6.293843 41 H 5.777336 9.439223 2.140006 9.853105 5.529342 42 H 1.080589 6.935192 5.160564 8.175362 3.149344 43 H 7.616477 1.079278 9.812374 2.940955 8.493879 44 H 3.134861 8.510262 6.188778 8.512351 1.080665 45 H 9.031850 2.728235 11.339627 2.159880 9.482188 46 H 7.297854 4.030397 8.850724 2.142379 6.971359 47 H 10.747669 5.066260 13.191202 3.402144 10.819007 48 H 9.357995 5.889138 11.141980 3.402306 8.719157 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806907 6.140778 8.073324 7.518205 8.387590 33 H 5.729856 4.912721 6.821107 6.148473 7.004344 34 H 7.064854 6.465940 8.276950 7.770634 8.591784 35 H 6.222873 4.700719 7.165004 5.885027 7.023165 36 H 7.680232 6.374537 8.740136 7.612942 8.713946 37 H 6.504156 5.571598 7.605246 6.821127 7.746574 38 H 6.953977 5.251550 7.800880 6.323508 7.529379 39 H 8.825421 7.036149 9.710160 8.110579 9.395170 40 H 11.131898 10.222935 12.367290 11.552780 12.563544 41 H 11.230155 9.506849 12.165133 10.587588 11.875871 42 H 9.166828 8.467350 10.273100 9.652331 10.497091 43 H 2.914284 4.308202 4.247704 5.307135 5.285077 44 H 9.651568 8.130557 10.352825 8.945704 10.031820 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792683 0.000000 33 H 8.323100 3.266358 0.000000 34 H 9.955471 2.609234 1.777474 0.000000 35 H 8.269945 3.056907 4.252508 4.737693 0.000000 36 H 9.998096 2.499117 4.718432 4.534222 1.773728 37 H 9.061764 2.475842 4.855545 4.874939 1.772307 38 H 8.696802 4.038325 2.602118 3.469907 3.476145 39 H 10.547029 4.309735 4.531628 4.586281 3.548034 40 H 13.925705 4.478120 6.132917 4.635867 6.449534 41 H 13.025595 5.787442 6.596933 6.114253 5.567988 42 H 11.768296 4.908993 3.577184 2.545419 6.839452 43 H 6.624430 5.149970 4.681316 5.387646 5.914995 44 H 11.007326 6.968965 4.770271 5.190431 7.125860 45 H 4.580118 6.836565 5.939367 7.089101 6.680827 46 H 4.595369 5.573766 4.417287 5.955243 3.853135 47 H 2.673005 8.950173 7.712423 9.118763 8.180609 48 H 2.673250 8.046652 6.631953 8.289587 6.106243 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979980 4.813314 0.000000 39 H 3.160112 4.704808 2.417813 0.000000 40 H 4.958573 6.145954 6.051969 4.946065 0.000000 41 H 4.520975 6.285800 4.772439 2.497970 4.292602 42 H 6.427895 7.183827 4.527283 5.369701 4.667883 43 H 6.811899 5.585120 6.679973 8.355044 9.333342 44 H 7.265422 8.341872 3.684973 4.668808 7.108441 45 H 7.984131 6.705876 7.484060 9.328864 11.167672 46 H 5.550934 4.969987 4.332611 6.017794 9.468341 47 H 9.722232 8.513537 8.833312 10.767376 13.269066 48 H 7.862446 7.240266 6.401380 8.083111 11.894717 41 42 43 44 45 41 H 0.000000 42 H 6.243801 0.000000 43 H 10.483840 7.600779 0.000000 44 H 5.794000 4.164927 9.321545 0.000000 45 H 11.664733 9.218075 2.254595 10.136880 0.000000 46 H 8.489367 7.909530 4.778125 7.366714 4.288358 47 H 13.215233 11.089581 4.697716 11.287700 2.452658 48 H 10.532390 10.049703 6.327495 8.898128 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747198 0.0627362 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4846397857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2390 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2094. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2405 726. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002728 -0.000002012 2 9 0.000000355 -0.000002004 -0.000000442 3 9 -0.000000258 0.000001180 0.000000331 4 8 -0.000000307 0.000001247 0.000000465 5 7 0.000000009 -0.000001003 0.000002781 6 7 0.000000247 -0.000000146 -0.000001304 7 7 -0.000000247 0.000000336 0.000003238 8 7 0.000000093 -0.000000811 0.000004707 9 7 -0.000000340 0.000002114 -0.000000571 10 6 0.000000028 0.000000084 0.000000238 11 6 0.000000099 -0.000000284 -0.000001366 12 6 0.000000172 -0.000001109 0.000001190 13 6 -0.000000097 0.000000407 0.000000060 14 6 -0.000000046 0.000000899 -0.000002503 15 6 0.000000228 -0.000001027 -0.000001354 16 6 0.000000082 -0.000000745 0.000000159 17 6 -0.000000341 0.000001729 0.000000517 18 6 0.000000084 -0.000001096 -0.000001606 19 6 0.000000139 -0.000000432 0.000000022 20 6 -0.000000455 0.000002006 0.000000588 21 6 0.000000277 -0.000001657 0.000003564 22 6 0.000000585 -0.000002435 -0.000001735 23 6 -0.000000116 0.000000966 0.000000153 24 6 0.000000152 -0.000000384 -0.000001303 25 6 -0.000000348 0.000000363 0.000004708 26 6 0.000000316 -0.000001161 -0.000001592 27 6 -0.000000187 0.000001027 -0.000000826 28 6 0.000000124 -0.000000554 -0.000001312 29 6 -0.000000281 0.000001656 -0.000000596 30 6 -0.000000125 0.000000925 -0.000000985 31 6 -0.000000307 0.000001511 -0.000000694 32 1 0.000000298 -0.000001173 -0.000001763 33 1 0.000000174 -0.000001232 0.000001293 34 1 0.000000350 -0.000002194 0.000000897 35 1 -0.000000251 0.000001796 -0.000002136 36 1 -0.000000158 0.000001375 -0.000002415 37 1 0.000000003 0.000000626 -0.000003538 38 1 -0.000000287 0.000001397 0.000001633 39 1 -0.000000474 0.000002550 0.000000730 40 1 0.000000241 -0.000001303 -0.000000241 41 1 -0.000000611 0.000003072 0.000000798 42 1 0.000000349 -0.000002584 0.000003256 43 1 0.000000701 -0.000003285 -0.000001996 44 1 -0.000000392 0.000001078 0.000005416 45 1 0.000000484 -0.000002240 -0.000002001 46 1 -0.000000260 0.000001593 -0.000000565 47 1 0.000000278 -0.000001102 -0.000001648 48 1 -0.000000507 0.000002756 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005416 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000041 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 77 DE= -3.05D-11 DEPred=-2.45D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00110 0.00252 0.00284 0.00360 0.00544 Eigenvalues --- 0.00657 0.01011 0.01264 0.01521 0.01590 Eigenvalues --- 0.01837 0.01842 0.02042 0.02118 0.02125 Eigenvalues --- 0.02173 0.02186 0.02202 0.02213 0.02222 Eigenvalues --- 0.02228 0.02236 0.02245 0.02266 0.02277 Eigenvalues --- 0.02296 0.02307 0.02313 0.02332 0.02503 Eigenvalues --- 0.02533 0.02656 0.02890 0.02950 0.03949 Eigenvalues --- 0.04937 0.04968 0.05430 0.05583 0.05681 Eigenvalues --- 0.05731 0.05879 0.06328 0.06673 0.07324 Eigenvalues --- 0.07552 0.08168 0.08488 0.09369 0.12456 Eigenvalues --- 0.14530 0.14906 0.15458 0.15978 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16016 Eigenvalues --- 0.16060 0.16091 0.16145 0.16736 0.16975 Eigenvalues --- 0.17792 0.19113 0.20717 0.21875 0.22189 Eigenvalues --- 0.22660 0.22949 0.23130 0.23879 0.24134 Eigenvalues --- 0.24211 0.24544 0.24835 0.24922 0.25039 Eigenvalues --- 0.25131 0.25860 0.26251 0.26856 0.27260 Eigenvalues --- 0.27686 0.28632 0.29552 0.30311 0.31362 Eigenvalues --- 0.32211 0.32594 0.33865 0.34569 0.34661 Eigenvalues --- 0.34773 0.34795 0.34929 0.34995 0.35207 Eigenvalues --- 0.35516 0.35524 0.35577 0.35614 0.35632 Eigenvalues --- 0.35696 0.35751 0.35802 0.36015 0.36218 Eigenvalues --- 0.36302 0.40750 0.42225 0.42797 0.42867 Eigenvalues --- 0.43290 0.43595 0.44964 0.46242 0.46453 Eigenvalues --- 0.46782 0.47096 0.47537 0.48007 0.48153 Eigenvalues --- 0.48311 0.49245 0.49925 0.50582 0.52213 Eigenvalues --- 0.53056 0.53464 0.55362 0.56423 0.61372 Eigenvalues --- 0.63692 0.67318 1.29812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.08629537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09963587D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95760 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94247 0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A40 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2.11000 A59 2.24979 -0.00000 0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 -0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 0.00000 0.00000 0.00000 0.00000 2.13127 A63 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A75 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09935 A77 2.09339 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00514 D104 -3.12904 -0.00000 0.00000 0.00001 0.00001 -3.12904 D105 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D108 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14075 -0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13150 0.00000 0.00000 -0.00000 -0.00000 3.13150 D112 -0.00646 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D116 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.453499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743830 2.565068 2 9 0 -3.543916 -1.092387 1.743313 3 9 0 -7.012265 -1.094052 -1.394648 4 8 0 -0.864937 0.257821 -1.278708 5 7 0 -2.114335 2.041052 0.697261 6 7 0 1.541052 -1.028290 0.241963 7 7 0 -1.823936 2.732773 -0.429229 8 7 0 -3.466202 3.759439 0.714466 9 7 0 8.629803 0.991810 -1.645804 10 6 0 -1.554006 -0.222508 -0.148056 11 6 0 -0.891256 -1.574431 0.258632 12 6 0 -1.417106 0.803481 1.000068 13 6 0 -3.033844 -0.459031 -0.479762 14 6 0 -0.807066 -2.534099 -0.932201 15 6 0 0.474436 -1.400001 0.874072 16 6 0 -3.958615 -0.880208 0.471249 17 6 0 -3.520152 -0.263901 -1.771320 18 6 0 2.646798 -0.984815 1.067097 19 6 0 -5.295200 -1.101245 0.199453 20 6 0 -4.854835 -0.472614 -2.096977 21 6 0 -3.095971 2.667841 1.360330 22 6 0 2.403127 -1.339570 2.362630 23 6 0 -5.719290 -0.887646 -1.100508 24 6 0 3.942753 -0.568975 0.499848 25 6 0 -2.662287 3.750478 -0.374533 26 6 0 5.123742 -0.629150 1.248031 27 6 0 4.000755 -0.101190 -0.816929 28 6 0 6.329856 -0.228361 0.701856 29 6 0 5.202464 0.301240 -1.373875 30 6 0 6.374300 0.240243 -0.615011 31 6 0 7.622241 0.655965 -1.185731 32 1 0 -1.536910 -2.014343 1.022452 33 1 0 -0.359602 1.030083 1.143002 34 1 0 -1.830301 0.414704 1.928982 35 1 0 -0.148688 -2.126445 -1.698752 36 1 0 -1.794590 -2.698529 -1.367337 37 1 0 -0.410370 -3.498510 -0.607866 38 1 0 -1.055014 1.212104 -1.357860 39 1 0 -2.820813 0.053023 -2.534423 40 1 0 -5.976133 -1.427358 0.974991 41 1 0 -5.224469 -0.319193 -3.103416 42 1 0 -3.498452 2.302315 2.294178 43 1 0 3.089272 -1.380410 3.194722 44 1 0 -2.688778 4.508212 -1.144581 45 1 0 5.108284 -0.998664 2.266762 46 1 0 3.087362 -0.056716 -1.396382 47 1 0 7.239443 -0.279352 1.288860 48 1 0 5.237948 0.664062 -2.394590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417489 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623909 4.258239 6.295287 0.000000 5 N 5.099314 3.599495 6.180184 2.940300 0.000000 6 N 2.557119 5.302364 8.708735 3.123349 4.794790 7 N 5.968003 4.723359 6.518848 2.786877 1.353436 8 N 7.173863 4.960321 6.370188 4.795899 2.186479 9 N 9.346068 12.807397 15.782528 9.530141 11.046600 10 C 3.869300 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077864 6.358526 2.391914 3.841879 12 C 3.690891 2.944495 6.375037 2.407376 1.452379 13 C 5.021829 2.367145 4.131356 2.419988 2.912266 14 C 3.907873 4.089897 6.386869 2.813936 5.029524 15 C 1.747038 4.122785 7.828882 3.029316 4.309739 16 C 5.222602 1.354674 3.584979 3.732064 3.462111 17 C 6.261439 3.611038 3.609139 2.750459 3.658282 18 C 2.535371 6.228465 9.968431 4.402184 5.653409 19 C 6.520804 2.334647 2.342973 4.864077 4.498860 20 C 7.398283 4.104931 2.352436 4.137920 4.651518 21 C 5.973691 3.806132 6.089261 4.213102 1.340199 22 C 1.716439 5.984310 10.140366 5.146965 5.882986 23 C 7.482400 3.586292 1.341978 4.990850 4.980456 24 C 3.982000 7.607258 11.130015 5.192373 6.598449 25 C 7.103096 5.358720 6.590327 4.030714 2.090725 26 C 4.704288 8.694147 12.429101 6.560138 7.734539 27 C 4.972035 8.028659 11.072766 4.900724 6.654044 28 C 6.077263 9.966070 13.533549 7.478239 8.743834 29 C 6.288565 9.389261 12.294181 6.068303 7.800776 30 C 6.761106 10.281469 13.475471 7.269619 8.776212 31 C 8.190989 11.675577 14.740251 8.497021 10.013244 32 H 2.769561 2.323298 6.055478 3.302971 4.109185 33 H 3.307885 3.873643 7.430312 2.591608 2.073604 34 H 3.421683 2.289601 6.338423 3.353478 2.059811 35 H 4.373712 4.944154 6.947446 2.524712 5.193523 36 H 4.778752 3.913563 5.458866 3.100341 5.179617 37 H 3.806128 4.597453 7.070040 3.842744 5.940841 38 H 5.232137 4.595931 6.388157 0.976243 2.456183 39 H 6.478035 4.487078 4.492565 2.333283 3.859424 40 H 6.916146 2.572587 2.607652 5.834665 5.198124 41 H 8.356036 5.187761 2.591623 4.761094 5.448746 42 H 5.871209 3.439408 6.122877 4.886806 2.129362 43 H 2.452216 6.796229 11.098891 6.191216 6.709787 44 H 8.040907 6.359081 7.080991 4.627117 3.131972 45 H 4.434233 8.668526 12.661861 7.058929 7.991835 46 H 4.900543 7.409733 10.152760 3.966542 5.986788 47 H 6.776526 10.823511 14.525018 8.518330 9.655436 48 H 7.110700 9.865520 12.416061 6.217349 8.093930 6 7 8 9 10 6 N 0.000000 7 N 5.091094 0.000000 8 N 6.943933 2.249248 0.000000 9 N 7.608866 10.667317 12.631072 0.000000 10 C 3.221922 2.980873 4.500704 10.364737 0.000000 11 C 2.492924 4.460387 5.940395 10.043059 1.559592 12 C 3.561012 2.435276 3.608054 10.391173 1.545828 13 C 4.666328 3.413801 4.405519 11.811233 1.534891 14 C 3.026513 5.387666 7.027883 10.099295 2.552696 15 C 1.294373 4.905194 6.494145 8.864567 2.558479 16 C 5.506436 4.292010 4.672040 12.901729 2.568707 17 C 5.500308 3.695729 4.729620 12.215317 2.549987 18 C 1.380366 6.003908 7.746035 6.860264 4.438970 19 C 6.836774 5.210048 5.218881 14.201815 3.858688 20 C 6.832773 4.716167 5.267142 13.571424 3.841396 21 C 6.034410 2.196545 1.321286 12.220462 3.606522 22 C 2.310260 6.499732 7.947664 7.763657 4.817704 23 C 7.384753 5.360208 5.474115 14.481925 4.324253 24 C 2.458788 6.709652 8.583347 5.385936 5.545645 25 C 6.394118 1.319677 1.353617 11.693488 4.130883 26 C 3.742613 7.898478 9.660825 4.826412 6.834233 27 C 2.833885 6.489120 8.544300 4.828019 5.596202 28 C 4.876887 8.748257 10.576647 3.505721 7.929544 29 C 4.217169 7.494999 9.563790 3.506777 6.886714 30 C 5.069898 8.570782 10.535071 2.591270 7.955515 31 C 6.469612 9.701324 11.670299 1.157428 9.276421 32 H 3.324954 4.972411 6.095374 10.932456 2.140340 33 H 2.943001 2.741412 4.157402 9.412135 2.159263 34 H 4.036619 3.306757 3.916436 11.069143 2.190084 35 H 2.797774 5.294350 7.174479 9.316019 2.829231 36 H 4.062765 5.511801 6.988100 11.061832 2.770416 37 H 3.260712 6.392102 7.985267 10.147167 3.500216 38 H 3.783961 1.940626 4.073975 9.691601 1.941836 39 H 5.282369 3.550587 4.970848 11.523348 2.715780 40 H 7.563377 6.043117 5.768058 15.035102 4.718910 41 H 7.580676 5.294279 5.856873 13.992291 4.713364 42 H 6.379743 3.225871 2.149358 12.819339 4.014986 43 H 3.352576 7.361448 8.691603 7.730175 5.837374 44 H 7.104001 2.100444 2.149676 11.862824 4.965932 45 H 4.101930 8.321518 9.928291 5.627722 7.128805 46 H 2.453406 5.730400 7.871971 5.646261 4.809168 47 H 5.841965 9.704101 11.456553 3.487292 8.910258 48 H 4.845874 7.616588 9.747297 3.488951 7.208575 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077198 0.000000 15 C 1.508080 2.906740 3.876380 2.488181 0.000000 16 C 3.152117 3.094144 1.391767 3.825871 4.481561 17 C 3.570615 3.639052 1.393805 3.635761 4.923978 18 C 3.676831 4.440473 5.910914 4.280964 2.220089 19 C 4.429687 4.394153 2.446938 4.845313 5.816620 20 C 4.740554 4.799801 2.435483 4.689441 6.171573 21 C 4.906259 2.534603 3.628653 6.128210 5.434298 22 C 3.915984 4.587311 6.197999 4.752699 2.437069 23 C 5.062494 5.077511 2.789383 5.183539 6.521021 24 C 4.943356 5.555353 7.045894 5.336034 3.586066 25 C 5.647309 3.482068 4.227184 6.576378 6.158367 26 C 6.168685 6.700493 8.340289 6.599753 4.727590 27 C 5.221019 5.785596 7.051759 5.389571 4.120840 28 C 7.358860 7.821065 9.440779 7.676082 5.973973 29 C 6.581538 7.050288 8.319508 6.659480 5.504701 30 C 7.539536 7.976950 9.435065 7.705168 6.302076 31 C 8.918547 9.301036 10.737493 9.016319 7.717571 32 H 1.092618 2.820459 2.629915 2.150230 2.108304 33 H 2.801474 1.090914 3.464447 4.148504 2.583264 34 H 2.761980 1.088466 2.830897 4.234244 3.117339 35 H 2.165059 4.180548 3.548285 1.089608 2.745073 36 H 2.173335 4.243958 2.709039 1.091597 3.443627 37 H 2.164289 4.701711 4.017145 1.092084 2.717123 38 H 3.225622 2.420312 2.734870 3.778453 3.760829 39 H 3.764698 3.876366 2.128194 3.649040 4.958607 40 H 5.137196 5.075629 3.422139 5.619743 6.451417 41 H 5.626342 5.709202 3.420811 5.397539 7.033212 42 H 5.096085 2.872843 3.941527 6.406558 5.613171 43 H 4.950038 5.467479 7.200231 5.791714 3.496165 44 H 6.496048 4.465614 5.023401 7.292469 6.999134 45 H 6.352839 6.887158 8.609810 6.897991 4.855224 46 H 4.568581 5.174277 6.202516 4.638907 3.713052 47 H 8.297401 8.728790 10.425964 8.646578 6.869733 48 H 7.043974 7.472140 8.564487 6.993497 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633058 6.826976 0.000000 19 C 1.381734 2.781346 7.990099 0.000000 20 C 2.750478 1.389601 8.157709 2.421299 0.000000 21 C 3.758094 4.310716 6.812288 4.515556 4.990895 22 C 6.652826 7.302866 1.365150 8.000023 8.562577 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907547 7.806807 1.474515 9.258149 9.173349 25 C 4.882527 4.336149 7.258627 5.549856 5.060492 26 C 9.118971 9.163340 2.508882 10.482211 10.525473 27 C 8.100484 7.582967 2.482649 9.404675 8.955331 28 C 10.311679 10.155813 3.777638 11.668602 11.532149 29 C 9.419430 8.749936 3.760813 10.707160 10.112912 30 C 10.450096 9.974538 4.269020 11.774556 11.348915 31 C 11.799222 11.195624 5.702844 13.109798 12.561110 32 H 2.730337 3.847396 4.308751 3.954215 4.807951 33 H 4.129572 4.489627 3.619946 5.458294 5.741314 34 H 2.886434 4.124116 4.769267 4.158713 5.113070 35 H 4.558240 3.852416 4.094873 5.580394 5.004154 36 H 3.371897 3.011342 5.346888 4.154565 3.853852 37 H 4.539827 4.635414 4.297724 5.500928 5.579137 38 H 4.019242 2.902834 4.940676 5.075035 4.221754 39 H 3.346577 1.082517 6.628938 3.863807 2.145903 40 H 2.150235 3.863638 8.634771 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696387 4.807724 7.076372 4.381826 5.368636 43 H 7.572333 8.342222 2.208861 8.907802 9.588275 44 H 5.767016 4.884368 7.970774 6.329761 5.514299 45 H 9.243730 9.554888 2.738302 10.607392 10.889567 46 H 7.335665 6.621386 2.669118 8.596806 7.983878 47 H 11.243933 11.186324 4.651801 12.608711 12.560765 48 H 9.755745 8.829150 4.627757 10.990567 10.160948 21 22 23 24 25 21 C 0.000000 22 C 6.877792 0.000000 23 C 5.057570 8.841449 0.000000 24 C 7.794937 2.536577 9.798865 0.000000 25 C 2.090439 7.684990 5.602187 7.940326 0.000000 26 C 8.857000 3.024695 11.097469 1.399334 9.079433 27 C 7.922847 3.767705 9.755932 1.398602 7.708903 28 C 9.882702 4.405924 12.201029 2.419729 9.891836 29 C 9.052110 4.948739 10.989672 2.419707 8.645822 30 C 9.974028 5.208875 12.155771 2.794667 9.697396 31 C 11.198667 6.619078 13.430802 4.228509 10.770589 32 H 4.946481 4.216075 4.823765 5.691126 6.037483 33 H 3.196435 3.838674 6.118601 4.634748 3.873735 34 H 2.646112 4.602982 5.098839 6.028118 4.138329 35 H 6.405438 4.860633 5.737955 4.898922 6.527630 36 H 6.158870 5.777565 4.330561 6.398319 6.582420 37 H 7.007862 4.626081 5.936661 5.362730 7.594300 38 H 3.697733 5.684350 5.121586 5.621477 3.161265 39 H 4.699158 7.294518 3.367809 7.439053 4.285024 40 H 5.021402 8.493836 2.159850 9.967291 6.293868 41 H 5.777361 9.439229 2.140006 9.853114 5.529358 42 H 1.080589 6.935175 5.160607 8.175296 3.149344 43 H 7.616466 1.079278 9.812369 2.940953 8.493882 44 H 3.134861 8.510264 6.188799 8.512296 1.080665 45 H 9.031869 2.728238 11.339629 2.159879 9.482223 46 H 7.297690 4.030393 8.850712 2.142379 6.971181 47 H 10.747643 5.066261 13.191204 3.402144 10.818996 48 H 9.357818 5.889134 11.141970 3.402305 8.718962 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140783 8.073322 7.518210 8.387592 33 H 5.729847 4.912618 6.821081 6.148370 7.004276 34 H 7.064846 6.465863 8.276929 7.770555 8.591730 35 H 6.222857 4.700760 7.164997 5.885068 7.023182 36 H 7.680222 6.374571 8.740133 7.612978 8.713963 37 H 6.504151 5.571670 7.605254 6.821200 7.746617 38 H 6.953986 5.251490 7.800877 6.323446 7.529346 39 H 8.825434 7.036146 9.710171 8.110577 9.395174 40 H 11.131888 10.222915 12.367279 11.552760 12.563527 41 H 11.230166 9.506856 12.165146 10.587595 11.875882 42 H 9.166796 8.467227 10.273045 9.652194 10.496988 43 H 2.914287 4.308196 4.247704 5.307128 5.285073 44 H 9.651557 8.130424 10.352789 8.945552 10.031720 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323027 3.266362 0.000000 34 H 9.955411 2.609242 1.777474 0.000000 35 H 8.269966 3.056907 4.252495 4.737691 0.000000 36 H 9.998116 2.499120 4.718425 4.534227 1.773728 37 H 9.061811 2.475839 4.855539 4.874940 1.772307 38 H 8.696763 4.038325 2.602122 3.469906 3.476139 39 H 10.547032 4.309729 4.531629 4.586274 3.548052 40 H 13.925687 4.478114 6.132917 4.635862 6.449554 41 H 13.025606 5.787435 6.596934 6.114246 5.568015 42 H 11.768180 4.909020 3.577172 2.545421 6.839468 43 H 6.624425 5.149970 4.681321 5.387647 5.914985 44 H 11.007208 6.968972 4.770271 5.190432 7.125857 45 H 4.580118 6.836557 5.939395 7.089123 6.680789 46 H 4.595369 5.573774 4.417144 5.955140 3.853210 47 H 2.673004 8.950170 7.712417 9.118757 8.180590 48 H 2.673250 8.046660 6.631824 8.289487 6.106305 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979964 4.813309 0.000000 39 H 3.160104 4.704810 2.417812 0.000000 40 H 4.958596 6.145960 6.051972 4.946065 0.000000 41 H 4.520982 6.285807 4.772440 2.497971 4.292602 42 H 6.427930 7.183848 4.527287 5.369721 4.667936 43 H 6.811897 5.585116 6.679988 8.355055 9.333327 44 H 7.265419 8.341871 3.684970 4.668812 7.108466 45 H 7.984102 6.705837 7.484091 9.328879 11.167665 46 H 5.550989 4.970093 4.332514 6.017783 9.468317 47 H 9.722220 8.513529 8.833323 10.767391 13.269058 48 H 7.862497 7.240364 6.401291 8.083102 11.894693 41 42 43 44 45 41 H 0.000000 42 H 6.243834 0.000000 43 H 10.483845 7.600760 0.000000 44 H 5.794014 4.164927 9.321550 0.000000 45 H 11.664744 9.218086 2.254606 10.136919 0.000000 46 H 8.489370 7.909375 4.778117 7.366531 4.288357 47 H 13.215248 11.089547 4.697719 11.287692 2.452660 48 H 10.532397 10.049532 6.327487 8.897921 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747186 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4852512041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3513. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3500 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3513. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3313 2885. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000644 -0.000002793 -0.000001801 2 9 0.000000436 -0.000002018 -0.000000256 3 9 -0.000000243 0.000001196 0.000000297 4 8 -0.000000228 0.000001356 0.000000612 5 7 0.000000096 -0.000000586 0.000002545 6 7 -0.000000157 -0.000000373 -0.000001253 7 7 -0.000000228 0.000000432 0.000003521 8 7 -0.000000081 -0.000001034 0.000004936 9 7 -0.000000443 0.000002034 -0.000000531 10 6 -0.000000041 -0.000000010 0.000000113 11 6 0.000000151 -0.000000345 -0.000001453 12 6 0.000000178 -0.000001269 0.000001240 13 6 0.000000002 0.000000313 0.000000358 14 6 -0.000000138 0.000001004 -0.000002362 15 6 0.000000264 -0.000000766 -0.000001708 16 6 0.000000240 -0.000000621 -0.000000244 17 6 -0.000000371 0.000001733 0.000000447 18 6 0.000000534 -0.000000978 -0.000001330 19 6 -0.000000137 -0.000000464 -0.000000198 20 6 -0.000000346 0.000002026 0.000000512 21 6 -0.000000011 -0.000001460 0.000003541 22 6 0.000000441 -0.000002417 -0.000001934 23 6 -0.000000162 0.000000868 0.000000524 24 6 0.000000069 -0.000000424 -0.000001273 25 6 -0.000000005 0.000000055 0.000004462 26 6 0.000000188 -0.000001150 -0.000001642 27 6 -0.000000125 0.000000997 -0.000000734 28 6 0.000000158 -0.000000439 -0.000001563 29 6 -0.000000272 0.000001643 -0.000000645 30 6 -0.000000148 0.000000844 -0.000000808 31 6 -0.000000151 0.000001611 -0.000000767 32 1 0.000000293 -0.000001189 -0.000001720 33 1 0.000000199 -0.000001276 0.000001226 34 1 0.000000365 -0.000002102 0.000000929 35 1 -0.000000259 0.000001753 -0.000002142 36 1 -0.000000189 0.000001343 -0.000002447 37 1 0.000000048 0.000000572 -0.000003581 38 1 -0.000000333 0.000001418 0.000001535 39 1 -0.000000546 0.000002580 0.000000677 40 1 0.000000286 -0.000001291 -0.000000226 41 1 -0.000000575 0.000003083 0.000000791 42 1 0.000000387 -0.000002631 0.000003258 43 1 0.000000682 -0.000003312 -0.000001961 44 1 -0.000000450 0.000001115 0.000005457 45 1 0.000000502 -0.000002224 -0.000001932 46 1 -0.000000283 0.000001575 -0.000000620 47 1 0.000000254 -0.000001098 -0.000001611 48 1 -0.000000497 0.000002718 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005457 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000047 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 78 DE= 3.55D-11 DEPred=-2.45D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00100 0.00251 0.00293 0.00355 0.00545 Eigenvalues --- 0.00674 0.01010 0.01295 0.01526 0.01591 Eigenvalues --- 0.01832 0.01840 0.02040 0.02116 0.02123 Eigenvalues --- 0.02173 0.02186 0.02201 0.02214 0.02223 Eigenvalues --- 0.02228 0.02236 0.02243 0.02266 0.02278 Eigenvalues --- 0.02294 0.02307 0.02313 0.02332 0.02506 Eigenvalues --- 0.02533 0.02649 0.02888 0.02966 0.03949 Eigenvalues --- 0.04930 0.04977 0.05431 0.05584 0.05685 Eigenvalues --- 0.05729 0.05877 0.06345 0.06680 0.07339 Eigenvalues --- 0.07545 0.08151 0.08510 0.09370 0.12538 Eigenvalues --- 0.14659 0.14895 0.15430 0.15976 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16015 Eigenvalues --- 0.16059 0.16094 0.16149 0.16740 0.16958 Eigenvalues --- 0.17818 0.19054 0.20687 0.21910 0.22224 Eigenvalues --- 0.22689 0.22947 0.23133 0.23875 0.24131 Eigenvalues --- 0.24209 0.24542 0.24832 0.24912 0.25040 Eigenvalues --- 0.25119 0.25862 0.26234 0.26853 0.27264 Eigenvalues --- 0.27742 0.28672 0.29558 0.30377 0.31353 Eigenvalues --- 0.32209 0.32608 0.34054 0.34571 0.34675 Eigenvalues --- 0.34776 0.34795 0.34939 0.35008 0.35202 Eigenvalues --- 0.35516 0.35527 0.35593 0.35623 0.35647 Eigenvalues --- 0.35699 0.35757 0.35802 0.36022 0.36222 Eigenvalues --- 0.36352 0.40754 0.42221 0.42846 0.42919 Eigenvalues --- 0.43284 0.43749 0.44995 0.46256 0.46655 Eigenvalues --- 0.46854 0.47102 0.47557 0.48022 0.48173 Eigenvalues --- 0.48333 0.49321 0.49999 0.50616 0.52194 Eigenvalues --- 0.53060 0.53587 0.55358 0.56402 0.61501 Eigenvalues --- 0.63815 0.67302 1.29940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.31980279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48802 0.51198 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 -0.00000 0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.74460 0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 -0.00000 2.18722 R16 2.94720 0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 -0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 0.00000 -0.00000 2.64271 R48 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 0.00000 0.00000 -0.00000 0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 -0.00000 0.00000 1.87882 A3 2.10136 0.00000 -0.00000 0.00000 0.00000 2.10136 A4 1.90702 0.00000 0.00000 -0.00000 0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 -0.00000 0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 -0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 0.00000 1.87239 A10 1.90344 0.00000 -0.00000 0.00000 -0.00000 1.90344 A11 1.92916 0.00000 0.00000 -0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.90973 -0.00000 -0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 0.00000 -0.00000 0.00000 1.92642 A15 1.94307 0.00000 0.00000 -0.00000 0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -3.14016 D97 3.14100 -0.00000 -0.00000 -0.00000 -0.00000 3.14100 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D100 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D101 -3.13575 0.00000 -0.00000 0.00000 -0.00000 -3.13575 D102 0.01326 -0.00000 -0.00000 -0.00000 -0.00000 0.01326 D103 0.00514 0.00000 -0.00000 0.00000 -0.00000 0.00513 D104 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D105 3.13683 0.00000 0.00000 -0.00000 0.00000 3.13684 D106 -0.00300 -0.00000 0.00000 -0.00000 0.00000 -0.00300 D107 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00406 D108 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D109 -0.00278 -0.00000 0.00000 -0.00000 0.00000 -0.00278 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D112 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00646 D113 0.00066 -0.00000 -0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 -0.00000 -0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 -0.00000 0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.788723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743820 2.565066 2 9 0 -3.543917 -1.092393 1.743307 3 9 0 -7.012261 -1.094049 -1.394660 4 8 0 -0.864936 0.257836 -1.278701 5 7 0 -2.114345 2.041051 0.697277 6 7 0 1.541056 -1.028289 0.241959 7 7 0 -1.823947 2.732781 -0.429207 8 7 0 -3.466226 3.759426 0.714488 9 7 0 8.629814 0.991779 -1.645814 10 6 0 -1.554006 -0.222502 -0.148054 11 6 0 -0.891253 -1.574426 0.258627 12 6 0 -1.417110 0.803480 1.000077 13 6 0 -3.033842 -0.459026 -0.479764 14 6 0 -0.807063 -2.534088 -0.932210 15 6 0 0.474438 -1.399997 0.874068 16 6 0 -3.958614 -0.880210 0.471243 17 6 0 -3.520149 -0.263891 -1.771322 18 6 0 2.646800 -0.984810 1.067095 19 6 0 -5.295199 -1.101247 0.199444 20 6 0 -4.854830 -0.472604 -2.096982 21 6 0 -3.095989 2.667826 1.360347 22 6 0 2.403127 -1.339561 2.362629 23 6 0 -5.719287 -0.887643 -1.100517 24 6 0 3.942757 -0.568976 0.499845 25 6 0 -2.662307 3.750478 -0.374508 26 6 0 5.123739 -0.629107 1.248044 27 6 0 4.000769 -0.101240 -0.816949 28 6 0 6.329854 -0.228326 0.701867 29 6 0 5.202480 0.301182 -1.373897 30 6 0 6.374308 0.240228 -0.615017 31 6 0 7.622251 0.655941 -1.185740 32 1 0 -1.536907 -2.014343 1.022446 33 1 0 -0.359607 1.030086 1.143012 34 1 0 -1.830303 0.414697 1.928989 35 1 0 -0.148687 -2.126428 -1.698761 36 1 0 -1.794587 -2.698520 -1.367345 37 1 0 -0.410362 -3.498499 -0.607880 38 1 0 -1.055017 1.212119 -1.357848 39 1 0 -2.820809 0.053038 -2.534422 40 1 0 -5.976133 -1.427365 0.974979 41 1 0 -5.224463 -0.319179 -3.103421 42 1 0 -3.498470 2.302291 2.294191 43 1 0 3.089271 -1.380401 3.194722 44 1 0 -2.688802 4.508218 -1.144551 45 1 0 5.108273 -0.998579 2.266790 46 1 0 3.087382 -0.056799 -1.396414 47 1 0 7.239435 -0.279283 1.288883 48 1 0 5.237970 0.663965 -2.394626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417489 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623903 4.258238 6.295287 0.000000 5 N 5.099304 3.599489 6.180181 2.940301 0.000000 6 N 2.557119 5.302369 8.708736 3.123351 4.794801 7 N 5.967994 4.723354 6.518844 2.786879 1.353436 8 N 7.173853 4.960307 6.370172 4.795899 2.186479 9 N 9.346069 12.807406 15.782530 9.530148 11.046628 10 C 3.869295 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690882 2.944493 6.375037 2.407375 1.452379 13 C 5.021826 2.367145 4.131356 2.419988 2.912264 14 C 3.907878 4.089896 6.386866 2.813938 5.029524 15 C 1.747038 4.122788 7.828882 3.029315 4.309740 16 C 5.222601 1.354674 3.584979 3.732064 3.462107 17 C 6.261436 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228469 9.968432 4.402184 5.653415 19 C 6.520804 2.334647 2.342973 4.864077 4.498856 20 C 7.398281 4.104931 2.352436 4.137920 4.651517 21 C 5.973680 3.806120 6.089249 4.213101 1.340199 22 C 1.716439 5.984312 10.140366 5.146960 5.882983 23 C 7.482399 3.586292 1.341979 4.990851 4.980453 24 C 3.982001 7.607263 11.130017 5.192375 6.598462 25 C 7.103087 5.358710 6.590315 4.030714 2.090724 26 C 4.704288 8.694146 12.429101 6.560132 7.734529 27 C 4.972036 8.028673 11.072771 4.900738 6.654089 28 C 6.077263 9.966071 13.533549 7.478236 8.743832 29 C 6.288566 9.389274 12.294185 6.068317 7.800822 30 C 6.761107 10.281477 13.475473 7.269625 8.776235 31 C 8.190990 11.675586 14.740253 8.497027 10.013270 32 H 2.769561 2.323300 6.055480 3.302971 4.109183 33 H 3.307876 3.873643 7.430312 2.591606 2.073604 34 H 3.421672 2.289601 6.338426 3.353478 2.059810 35 H 4.373717 4.944153 6.947440 2.524714 5.193524 36 H 4.778755 3.913560 5.458863 3.100347 5.179617 37 H 3.806136 4.597455 7.070040 3.842745 5.940842 38 H 5.232130 4.595929 6.388155 0.976243 2.456185 39 H 6.478031 4.487078 4.492565 2.333284 3.859426 40 H 6.916147 2.572587 2.607652 5.834665 5.198118 41 H 8.356034 5.187761 2.591623 4.761094 5.448745 42 H 5.871199 3.439392 6.122865 4.886804 2.129362 43 H 2.452215 6.796230 11.098890 6.191211 6.709782 44 H 8.040898 6.359071 7.080978 4.627118 3.131971 45 H 4.434233 8.668520 12.661859 7.058917 7.991804 46 H 4.900544 7.409753 10.152767 3.966569 5.986859 47 H 6.776525 10.823508 14.525016 8.518322 9.655420 48 H 7.110701 9.865538 12.416067 6.217371 8.093996 6 7 8 9 10 6 N 0.000000 7 N 5.091105 0.000000 8 N 6.943945 2.249249 0.000000 9 N 7.608866 10.667349 12.631116 0.000000 10 C 3.221926 2.980874 4.500701 10.364745 0.000000 11 C 2.492925 4.460388 5.940393 10.043059 1.559592 12 C 3.561021 2.435276 3.608054 10.391192 1.545828 13 C 4.666330 3.413800 4.405511 11.811239 1.534891 14 C 3.026511 5.387669 7.027879 10.099288 2.552696 15 C 1.294373 4.905196 6.494147 8.864567 2.558478 16 C 5.506439 4.292006 4.672026 12.901736 2.568706 17 C 5.500309 3.695729 4.729613 12.215320 2.549987 18 C 1.380366 6.003914 7.746044 6.860265 4.438972 19 C 6.836776 5.210044 5.218865 14.201821 3.858688 20 C 6.832774 4.716166 5.267131 13.571426 3.841395 21 C 6.034422 2.196545 1.321286 12.220499 3.606519 22 C 2.310259 6.499729 7.947663 7.763659 4.817701 23 C 7.384754 5.360204 5.474100 14.481929 4.324253 24 C 2.458788 6.709666 8.583366 5.385937 5.545648 25 C 6.394130 1.319677 1.353617 11.693530 4.130881 26 C 3.742615 7.898468 9.660818 4.826412 6.834229 27 C 2.833883 6.489171 8.544358 4.828019 5.596217 28 C 4.876889 8.748255 10.576650 3.505721 7.929543 29 C 4.217168 7.495051 9.563852 3.506777 6.886728 30 C 5.069898 8.570807 10.535106 2.591270 7.955522 31 C 6.469612 9.701354 11.670339 1.157428 9.276429 32 H 3.324954 4.972411 6.095368 10.932456 2.140340 33 H 2.943012 2.741411 4.157404 9.412157 2.159263 34 H 4.036625 3.306757 3.916435 11.069160 2.190084 35 H 2.797774 5.294353 7.174476 9.316013 2.829231 36 H 4.062763 5.511804 6.988094 11.061826 2.770418 37 H 3.260705 6.392104 7.985263 10.147152 3.500217 38 H 3.783967 1.940629 4.073976 9.691616 1.941837 39 H 5.282369 3.550589 4.970844 11.523351 2.715781 40 H 7.563379 6.043112 5.768040 15.035109 4.718910 41 H 7.580676 5.294278 5.856863 13.992291 4.713363 42 H 6.379753 3.225871 2.149358 12.819374 4.014982 43 H 3.352576 7.361443 8.691601 7.730178 5.837371 44 H 7.104013 2.100444 2.149676 11.862869 4.965931 45 H 4.101934 8.321486 9.928257 5.627721 7.128795 46 H 2.453402 5.730480 7.872056 5.646261 4.809193 47 H 5.841967 9.704085 11.456538 3.487292 8.910253 48 H 4.845872 7.616663 9.747385 3.488952 7.208595 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077197 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825869 4.481563 17 C 3.570614 3.639053 1.393805 3.635759 4.923977 18 C 3.676831 4.440478 5.910915 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845311 5.816621 20 C 4.740554 4.799801 2.435483 4.689439 6.171572 21 C 4.906256 2.534603 3.628646 6.128207 5.434299 22 C 3.915983 4.587307 6.197997 4.752702 2.437069 23 C 5.062494 5.077511 2.789383 5.183537 6.521021 24 C 4.943356 5.555362 7.045897 5.336032 3.586066 25 C 5.647308 3.482068 4.227179 6.576377 6.158368 26 C 6.168687 6.700485 8.340286 6.599763 4.727592 27 C 5.221017 5.785630 7.051770 5.389553 4.120839 28 C 7.358861 7.821062 9.440778 7.676088 5.973974 29 C 6.581536 7.050321 8.319518 6.659463 5.504700 30 C 7.539536 7.976965 9.435069 7.705162 6.302077 31 C 8.918547 9.301054 10.737498 9.016313 7.717572 32 H 1.092618 2.820457 2.629916 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148506 2.583266 34 H 2.761980 1.088466 2.830899 4.234243 3.117340 35 H 2.165059 4.180549 3.548281 1.089608 2.745075 36 H 2.173335 4.243958 2.709038 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778455 3.760829 39 H 3.764698 3.876367 2.128195 3.649039 4.958606 40 H 5.137196 5.075627 3.422139 5.619741 6.451418 41 H 5.626341 5.709203 3.420811 5.397537 7.033211 42 H 5.096080 2.872842 3.941519 6.406552 5.613171 43 H 4.950038 5.467474 7.200229 5.791716 3.496165 44 H 6.496048 4.465614 5.023395 7.292469 6.999136 45 H 6.352845 6.887133 8.609803 6.898013 4.855228 46 H 4.568577 5.174331 6.202533 4.638874 3.713050 47 H 8.297404 8.728777 10.425960 8.646590 6.869734 48 H 7.043971 7.472186 8.564501 6.993470 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633060 6.826976 0.000000 19 C 1.381734 2.781346 7.990101 0.000000 20 C 2.750478 1.389601 8.157708 2.421299 0.000000 21 C 3.758083 4.310710 6.812296 4.515544 4.990887 22 C 6.652826 7.302863 1.365150 8.000024 8.562575 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907551 7.806807 1.474515 9.258152 9.173350 25 C 4.882517 4.336143 7.258636 5.549844 5.060484 26 C 9.118970 9.163337 2.508883 10.482210 10.525471 27 C 8.100495 7.582974 2.482649 9.404684 8.955336 28 C 10.311679 10.155811 3.777638 11.668602 11.532147 29 C 9.419441 8.749943 3.760813 10.707168 10.112917 30 C 10.450102 9.974540 4.269020 11.774561 11.348916 31 C 11.799229 11.195627 5.702845 13.109803 12.561112 32 H 2.730339 3.847398 4.308751 3.954217 4.807953 33 H 4.129571 4.489626 3.619952 5.458293 5.741313 34 H 2.886436 4.124119 4.769270 4.158715 5.113073 35 H 4.558237 3.852410 4.094875 5.580390 5.004148 36 H 3.371894 3.011342 5.346889 4.154562 3.853850 37 H 4.539828 4.635413 4.297722 5.500928 5.579136 38 H 4.019240 2.902833 4.940678 5.075033 4.221752 39 H 3.346577 1.082517 6.628937 3.863807 2.145902 40 H 2.150235 3.863638 8.634774 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696374 4.807718 7.076380 4.381811 5.368627 43 H 7.572332 8.342219 2.208862 8.907803 9.588273 44 H 5.767006 4.884363 7.970783 6.329749 5.514290 45 H 9.243725 9.554883 2.738304 10.607388 10.889563 46 H 7.335681 6.621398 2.669118 8.596819 7.983886 47 H 11.243930 11.186319 4.651801 12.608709 12.560761 48 H 9.755760 8.829161 4.627757 10.990579 10.160955 21 22 23 24 25 21 C 0.000000 22 C 6.877790 0.000000 23 C 5.057559 8.841448 0.000000 24 C 7.794953 2.536578 9.798867 0.000000 25 C 2.090439 7.684988 5.602176 7.940343 0.000000 26 C 8.856992 3.024694 11.097467 1.399334 9.079425 27 C 7.922898 3.767707 9.755938 1.398602 7.708960 28 C 9.882703 4.405924 12.201028 2.419729 9.891837 29 C 9.052164 4.948741 10.989678 2.419707 8.645883 30 C 9.974057 5.208876 12.155774 2.794668 9.697428 31 C 11.198701 6.619079 13.430806 4.228510 10.770626 32 H 4.946476 4.216075 4.823767 5.691126 6.037480 33 H 3.196438 3.838671 6.118601 4.634760 3.873735 34 H 2.646111 4.602977 5.098841 6.028125 4.138329 35 H 6.405435 4.860638 5.737949 4.898923 6.527630 36 H 6.158865 5.777567 4.330558 6.398318 6.582419 37 H 7.007858 4.626084 5.936660 5.362724 7.594299 38 H 3.697733 5.684345 5.121585 5.621483 3.161266 39 H 4.699156 7.294515 3.367809 7.439053 4.285022 40 H 5.021387 8.493837 2.159851 9.967294 6.293855 41 H 5.777354 9.439227 2.140006 9.853113 5.529350 42 H 1.080589 6.935173 5.160595 8.175311 3.149344 43 H 7.616464 1.079278 9.812368 2.940954 8.493878 44 H 3.134861 8.510262 6.188787 8.512315 1.080665 45 H 9.031837 2.728236 11.339626 2.159880 9.482189 46 H 7.297766 4.030395 8.850722 2.142379 6.971268 47 H 10.747630 5.066260 13.191201 3.402144 10.818980 48 H 9.357893 5.889136 11.141979 3.402306 8.719050 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806906 6.140781 8.073324 7.518207 8.387591 33 H 5.729837 4.912659 6.821078 6.148409 7.004295 34 H 7.064836 6.465893 8.276925 7.770584 8.591743 35 H 6.222870 4.700741 7.165006 5.885050 7.023178 36 H 7.680232 6.374555 8.740140 7.612963 8.713959 37 H 6.504163 5.571639 7.605261 6.821169 7.746604 38 H 6.953978 5.251519 7.800874 6.323474 7.529359 39 H 8.825430 7.036152 9.710169 8.110583 9.395176 40 H 11.131888 10.222924 12.367280 11.552769 12.563532 41 H 11.230164 9.506858 12.165143 10.587598 11.875882 42 H 9.166788 8.467274 10.273047 9.652245 10.497016 43 H 2.914285 4.308200 4.247703 5.307132 5.285075 44 H 9.651549 8.130484 10.352790 8.945617 10.031755 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323048 3.266362 0.000000 34 H 9.955427 2.609240 1.777474 0.000000 35 H 8.269961 3.056907 4.252498 4.737691 0.000000 36 H 9.998111 2.499119 4.718428 4.534226 1.773728 37 H 9.061797 2.475840 4.855541 4.874940 1.772307 38 H 8.696777 4.038326 2.602121 3.469906 3.476141 39 H 10.547034 4.309731 4.531629 4.586277 3.548047 40 H 13.925692 4.478116 6.132917 4.635863 6.449550 41 H 13.025606 5.787437 6.596933 6.114249 5.568008 42 H 11.768212 4.909012 3.577175 2.545420 6.839464 43 H 6.624428 5.149970 4.681316 5.387640 5.914990 44 H 11.007249 6.968969 4.770272 5.190431 7.125858 45 H 4.580118 6.836562 5.939366 7.089098 6.680814 46 H 4.595369 5.573770 4.417209 5.955186 3.853171 47 H 2.673005 8.950173 7.712403 9.118744 8.180606 48 H 2.673250 8.046656 6.631877 8.289528 6.106276 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979969 4.813310 0.000000 39 H 3.160106 4.704810 2.417812 0.000000 40 H 4.958592 6.145961 6.051970 4.946065 0.000000 41 H 4.520981 6.285806 4.772439 2.497970 4.292602 42 H 6.427921 7.183842 4.527287 5.369717 4.667919 43 H 6.811899 5.585119 6.679984 8.355052 9.333328 44 H 7.265419 8.341871 3.684971 4.668811 7.108453 45 H 7.984123 6.705868 7.484072 9.328873 11.167663 46 H 5.550961 4.970040 4.332564 6.017795 9.468329 47 H 9.722233 8.513545 8.833312 10.767386 13.269056 48 H 7.862473 7.240319 6.401334 8.083112 11.894705 41 42 43 44 45 41 H 0.000000 42 H 6.243826 0.000000 43 H 10.483843 7.600757 0.000000 44 H 5.794006 4.164927 9.321547 0.000000 45 H 11.664741 9.218054 2.254599 10.136885 0.000000 46 H 8.489375 7.909445 4.778122 7.366621 4.288357 47 H 13.215244 11.089534 4.697716 11.287677 2.452659 48 H 10.532401 10.049603 6.327492 8.898016 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747192 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4851353618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000597 -0.000002700 -0.000001916 2 9 0.000000378 -0.000002019 -0.000000395 3 9 -0.000000276 0.000001179 0.000000300 4 8 -0.000000240 0.000001335 0.000000542 5 7 0.000000160 -0.000000848 0.000002623 6 7 0.000000005 -0.000000186 -0.000001276 7 7 -0.000000324 0.000000263 0.000003557 8 7 0.000000016 -0.000000813 0.000004714 9 7 -0.000000552 0.000002030 -0.000000482 10 6 -0.000000068 0.000000079 0.000000185 11 6 0.000000175 -0.000000373 -0.000001389 12 6 0.000000101 -0.000001059 0.000001227 13 6 -0.000000142 0.000000310 0.000000250 14 6 -0.000000110 0.000000944 -0.000002417 15 6 0.000000195 -0.000000954 -0.000001537 16 6 0.000000213 -0.000000648 -0.000000133 17 6 -0.000000306 0.000001713 0.000000555 18 6 0.000000387 -0.000001054 -0.000001362 19 6 0.000000094 -0.000000445 -0.000000018 20 6 -0.000000367 0.000002029 0.000000512 21 6 0.000000245 -0.000001703 0.000003498 22 6 0.000000516 -0.000002446 -0.000001901 23 6 -0.000000176 0.000000915 0.000000344 24 6 0.000000101 -0.000000406 -0.000001306 25 6 -0.000000224 0.000000322 0.000004572 26 6 0.000000211 -0.000001174 -0.000001626 27 6 -0.000000170 0.000001017 -0.000000749 28 6 0.000000133 -0.000000631 -0.000001218 29 6 -0.000000546 0.000001702 -0.000000722 30 6 -0.000000312 0.000000816 -0.000000794 31 6 0.000000320 0.000001739 -0.000000972 32 1 0.000000291 -0.000001165 -0.000001753 33 1 0.000000177 -0.000001270 0.000001249 34 1 0.000000382 -0.000002131 0.000000891 35 1 -0.000000244 0.000001782 -0.000002155 36 1 -0.000000175 0.000001362 -0.000002434 37 1 0.000000024 0.000000601 -0.000003559 38 1 -0.000000324 0.000001373 0.000001577 39 1 -0.000000518 0.000002558 0.000000700 40 1 0.000000247 -0.000001295 -0.000000232 41 1 -0.000000603 0.000003072 0.000000782 42 1 0.000000354 -0.000002610 0.000003302 43 1 0.000000685 -0.000003315 -0.000001996 44 1 -0.000000421 0.000001086 0.000005452 45 1 0.000000516 -0.000002294 -0.000002010 46 1 -0.000000261 0.000001649 -0.000000568 47 1 0.000000316 -0.000001154 -0.000001660 48 1 -0.000000479 0.000002817 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005452 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000453 RMS 0.000000086 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 DE= -4.59D-11 DEPred=-1.79D-11 R= 2.57D+00 Trust test= 2.57D+00 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00126 0.00278 0.00312 0.00418 0.00536 Eigenvalues --- 0.00651 0.01014 0.01268 0.01523 0.01590 Eigenvalues --- 0.01825 0.01840 0.02037 0.02116 0.02125 Eigenvalues --- 0.02173 0.02186 0.02198 0.02214 0.02221 Eigenvalues --- 0.02228 0.02236 0.02243 0.02265 0.02276 Eigenvalues --- 0.02291 0.02304 0.02313 0.02332 0.02511 Eigenvalues --- 0.02533 0.02651 0.02885 0.02961 0.03944 Eigenvalues --- 0.04935 0.04957 0.05415 0.05579 0.05680 Eigenvalues --- 0.05712 0.05891 0.06361 0.06664 0.07321 Eigenvalues --- 0.07533 0.08151 0.08453 0.09370 0.12389 Eigenvalues --- 0.14474 0.14822 0.15382 0.15975 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16015 Eigenvalues --- 0.16060 0.16084 0.16147 0.16730 0.16954 Eigenvalues --- 0.17728 0.19119 0.20816 0.21903 0.22220 Eigenvalues --- 0.22676 0.22923 0.23071 0.23816 0.24115 Eigenvalues --- 0.24160 0.24540 0.24834 0.24910 0.25037 Eigenvalues --- 0.25113 0.25849 0.26240 0.26804 0.27258 Eigenvalues --- 0.27684 0.28669 0.29557 0.30317 0.31236 Eigenvalues --- 0.32190 0.32561 0.33968 0.34571 0.34651 Eigenvalues --- 0.34735 0.34796 0.34892 0.34987 0.35176 Eigenvalues --- 0.35515 0.35523 0.35585 0.35615 0.35639 Eigenvalues --- 0.35693 0.35747 0.35801 0.36011 0.36220 Eigenvalues --- 0.36330 0.40779 0.42205 0.42716 0.42854 Eigenvalues --- 0.43283 0.43731 0.44913 0.46138 0.46518 Eigenvalues --- 0.46823 0.47097 0.47517 0.47982 0.48147 Eigenvalues --- 0.48289 0.49174 0.49805 0.50577 0.52082 Eigenvalues --- 0.52996 0.53567 0.55320 0.56409 0.61417 Eigenvalues --- 0.63729 0.67083 1.29874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.81575586D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19763 0.80237 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 0.00000 -0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 -0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 0.00000 -0.00000 0.00000 2.04674 R38 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 0.00000 2.04216 R43 2.61415 0.00000 -0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 -0.00000 0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 0.00000 0.00000 -0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 -0.00000 0.00000 0.00000 2.70957 A1 1.56096 0.00000 0.00000 -0.00000 0.00000 1.56096 A2 1.87882 0.00000 -0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 -0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 -0.00000 0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 -0.00000 0.00000 2.27442 A6 1.95759 0.00000 -0.00000 0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 -0.00000 0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 0.00000 1.79402 A9 1.87239 -0.00000 -0.00000 0.00000 0.00000 1.87239 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 -0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 -0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A14 1.92642 0.00000 -0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 -0.00000 0.00000 -0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 -0.00000 0.00000 1.85479 A18 1.91768 -0.00000 -0.00000 0.00000 -0.00000 1.91768 A19 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 -0.00000 0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 -0.00000 0.00000 1.87553 A24 1.89761 -0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 0.00000 -0.00000 0.00000 0.00000 1.94246 A26 1.90748 -0.00000 -0.00000 0.00000 0.00000 1.90748 A27 2.14074 -0.00000 0.00000 -0.00000 0.00000 2.14074 A28 2.11189 0.00000 -0.00000 0.00000 -0.00000 2.11189 A29 2.03054 0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 -0.00000 0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 -0.00000 0.00000 0.00000 1.93324 A32 1.92022 -0.00000 -0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89635 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 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-3.13974 D115 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.995125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743822 2.565070 2 9 0 -3.543918 -1.092385 1.743311 3 9 0 -7.012260 -1.094051 -1.394657 4 8 0 -0.864935 0.257830 -1.278702 5 7 0 -2.114342 2.041053 0.697269 6 7 0 1.541055 -1.028289 0.241962 7 7 0 -1.823941 2.732780 -0.429216 8 7 0 -3.466226 3.759426 0.714470 9 7 0 8.629809 0.991792 -1.645813 10 6 0 -1.554005 -0.222503 -0.148053 11 6 0 -0.891254 -1.574426 0.258633 12 6 0 -1.417108 0.803483 1.000074 13 6 0 -3.033841 -0.459027 -0.479763 14 6 0 -0.807065 -2.534094 -0.932200 15 6 0 0.474438 -1.399997 0.874073 16 6 0 -3.958614 -0.880206 0.471246 17 6 0 -3.520148 -0.263897 -1.771321 18 6 0 2.646800 -0.984812 1.067097 19 6 0 -5.295199 -1.101244 0.199447 20 6 0 -4.854829 -0.472610 -2.096982 21 6 0 -3.095990 2.667829 1.360333 22 6 0 2.403129 -1.339563 2.362631 23 6 0 -5.719286 -0.887644 -1.100515 24 6 0 3.942756 -0.568976 0.499846 25 6 0 -2.662302 3.750476 -0.374523 26 6 0 5.123744 -0.629141 1.248033 27 6 0 4.000761 -0.101204 -0.816935 28 6 0 6.329859 -0.228357 0.701855 29 6 0 5.202470 0.301221 -1.373883 30 6 0 6.374305 0.240234 -0.615016 31 6 0 7.622247 0.655951 -1.185738 32 1 0 -1.536908 -2.014340 1.022454 33 1 0 -0.359605 1.030088 1.143008 34 1 0 -1.830302 0.414704 1.928987 35 1 0 -0.148690 -2.126438 -1.698753 36 1 0 -1.794590 -2.698526 -1.367334 37 1 0 -0.410365 -3.498504 -0.607867 38 1 0 -1.055014 1.212113 -1.357852 39 1 0 -2.820807 0.053029 -2.534423 40 1 0 -5.976133 -1.427358 0.974983 41 1 0 -5.224461 -0.319189 -3.103421 42 1 0 -3.498474 2.302296 2.294176 43 1 0 3.089274 -1.380402 3.194724 44 1 0 -2.688795 4.508213 -1.144569 45 1 0 5.108284 -0.998644 2.266767 46 1 0 3.087369 -0.056738 -1.396391 47 1 0 7.239444 -0.279340 1.288862 48 1 0 5.237955 0.664032 -2.394602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417493 0.000000 3 F 8.735702 4.677205 0.000000 4 O 4.623906 4.258238 6.295287 0.000000 5 N 5.099311 3.599489 6.180181 2.940300 0.000000 6 N 2.557119 5.302368 8.708735 3.123349 4.794798 7 N 5.967999 4.723355 6.518847 2.786879 1.353436 8 N 7.173861 4.960304 6.370166 4.795897 2.186479 9 N 9.346069 12.807403 15.782527 9.530143 11.046617 10 C 3.869298 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690888 2.944493 6.375038 2.407375 1.452379 13 C 5.021828 2.367145 4.131357 2.419988 2.912264 14 C 3.907875 4.089896 6.386865 2.813939 5.029524 15 C 1.747038 4.122789 7.828882 3.029314 4.309740 16 C 5.222605 1.354674 3.584979 3.732063 3.462106 17 C 6.261438 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228470 9.968432 4.402183 5.653415 19 C 6.520806 2.334647 2.342973 4.864077 4.498856 20 C 7.398283 4.104931 2.352436 4.137920 4.651517 21 C 5.973689 3.806116 6.089243 4.213099 1.340199 22 C 1.716439 5.984315 10.140367 5.146961 5.882987 23 C 7.482402 3.586292 1.341979 4.990851 4.980453 24 C 3.982000 7.607263 11.130015 5.192373 6.598459 25 C 7.103093 5.358710 6.590315 4.030713 2.090724 26 C 4.704288 8.694151 12.429101 6.560135 7.734544 27 C 4.972035 8.028666 11.072766 4.900727 6.654063 28 C 6.077263 9.966075 13.533549 7.478238 8.743842 29 C 6.288566 9.389267 12.294180 6.068306 7.800797 30 C 6.761107 10.281475 13.475470 7.269620 8.776227 31 C 8.190990 11.675583 14.740250 8.497023 10.013261 32 H 2.769561 2.323301 6.055481 3.302971 4.109183 33 H 3.307882 3.873643 7.430312 2.591606 2.073604 34 H 3.421679 2.289601 6.338426 3.353478 2.059810 35 H 4.373715 4.944153 6.947438 2.524714 5.193524 36 H 4.778753 3.913559 5.458862 3.100348 5.179617 37 H 3.806131 4.597456 7.070039 3.842745 5.940842 38 H 5.232133 4.595930 6.388156 0.976243 2.456185 39 H 6.478033 4.487078 4.492565 2.333284 3.859426 40 H 6.916150 2.572587 2.607652 5.834664 5.198118 41 H 8.356036 5.187761 2.591623 4.761094 5.448745 42 H 5.871208 3.439386 6.122855 4.886802 2.129362 43 H 2.452216 6.796234 11.098892 6.191212 6.709787 44 H 8.040904 6.359071 7.080979 4.627118 3.131972 45 H 4.434233 8.668529 12.661861 7.058925 7.991834 46 H 4.900543 7.409741 10.152760 3.966549 5.986814 47 H 6.776526 10.823515 14.525017 8.518327 9.655440 48 H 7.110700 9.865527 12.416059 6.217355 8.093957 6 7 8 9 10 6 N 0.000000 7 N 5.091101 0.000000 8 N 6.943942 2.249249 0.000000 9 N 7.608866 10.667334 12.631104 0.000000 10 C 3.221924 2.980875 4.500699 10.364741 0.000000 11 C 2.492924 4.460388 5.940391 10.043059 1.559592 12 C 3.561018 2.435276 3.608054 10.391185 1.545828 13 C 4.666329 3.413802 4.405507 11.811235 1.534891 14 C 3.026512 5.387670 7.027877 10.099292 2.552696 15 C 1.294373 4.905196 6.494147 8.864567 2.558478 16 C 5.506438 4.292008 4.672022 12.901733 2.568706 17 C 5.500307 3.695732 4.729608 12.215316 2.549987 18 C 1.380366 6.003913 7.746046 6.860265 4.438971 19 C 6.836775 5.210046 5.218860 14.201817 3.858688 20 C 6.832772 4.716169 5.267125 13.571422 3.841395 21 C 6.034420 2.196545 1.321286 12.220489 3.606517 22 C 2.310259 6.499731 7.947670 7.763658 4.817703 23 C 7.384753 5.360207 5.474094 14.481925 4.324253 24 C 2.458788 6.709660 8.583364 5.385936 5.545647 25 C 6.394127 1.319677 1.353617 11.693515 4.130881 26 C 3.742614 7.898481 9.660838 4.826412 6.834233 27 C 2.833884 6.489140 8.544328 4.828019 5.596207 28 C 4.876888 8.748263 10.576665 3.505721 7.929545 29 C 4.217169 7.495020 9.563822 3.506777 6.886719 30 C 5.069898 8.570796 10.535098 2.591270 7.955518 31 C 6.469612 9.701340 11.670329 1.157428 9.276425 32 H 3.324954 4.972412 6.095367 10.932456 2.140340 33 H 2.943010 2.741410 4.157406 9.412149 2.159262 34 H 4.036623 3.306757 3.916435 11.069153 2.190084 35 H 2.797775 5.294354 7.174474 9.316018 2.829231 36 H 4.062765 5.511806 6.988091 11.061830 2.770418 37 H 3.260707 6.392105 7.985261 10.147159 3.500217 38 H 3.783963 1.940629 4.073974 9.691607 1.941837 39 H 5.282367 3.550592 4.970840 11.523346 2.715781 40 H 7.563379 6.043114 5.768035 15.035106 4.718910 41 H 7.580674 5.294282 5.856857 13.992286 4.713363 42 H 6.379752 3.225871 2.149358 12.819367 4.014979 43 H 3.352576 7.361445 8.691609 7.730176 5.837373 44 H 7.104010 2.100444 2.149675 11.862852 4.965931 45 H 4.101931 8.321514 9.928297 5.627722 7.128804 46 H 2.453405 5.730428 7.872004 5.646261 4.809176 47 H 5.841965 9.704102 11.456567 3.487292 8.910258 48 H 4.845874 7.616616 9.747336 3.488951 7.208582 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904518 3.077196 0.000000 15 C 1.508080 2.906742 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825868 4.481563 17 C 3.570614 3.639053 1.393805 3.635758 4.923977 18 C 3.676831 4.440478 5.910915 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845310 5.816621 20 C 4.740554 4.799802 2.435483 4.689438 6.171572 21 C 4.906254 2.534603 3.628642 6.128204 5.434299 22 C 3.915983 4.587311 6.197999 4.752700 2.437069 23 C 5.062494 5.077511 2.789383 5.183536 6.521021 24 C 4.943356 5.555360 7.045895 5.336033 3.586066 25 C 5.647308 3.482067 4.227178 6.576377 6.158368 26 C 6.168685 6.700496 8.340289 6.599754 4.727590 27 C 5.221019 5.785610 7.051762 5.389566 4.120840 28 C 7.358860 7.821069 9.440779 7.676083 5.973973 29 C 6.581538 7.050302 8.319510 6.659475 5.504701 30 C 7.539536 7.976959 9.435066 7.705166 6.302077 31 C 8.918548 9.301047 10.737495 9.016317 7.717572 32 H 1.092618 2.820457 2.629917 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148506 2.583267 34 H 2.761980 1.088466 2.830899 4.234243 3.117340 35 H 2.165059 4.180549 3.548280 1.089608 2.745075 36 H 2.173335 4.243958 2.709037 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734869 3.778455 3.760828 39 H 3.764697 3.876367 2.128195 3.649038 4.958605 40 H 5.137196 5.075627 3.422139 5.619741 6.451419 41 H 5.626341 5.709203 3.420811 5.397536 7.033210 42 H 5.096078 2.872843 3.941513 6.406548 5.613172 43 H 4.950038 5.467478 7.200231 5.791715 3.496165 44 H 6.496048 4.465614 5.023396 7.292469 6.999136 45 H 6.352841 6.887156 8.609809 6.897996 4.855225 46 H 4.568580 5.174296 6.202520 4.638899 3.713052 47 H 8.297402 8.728792 10.425963 8.646580 6.869733 48 H 7.043974 7.472158 8.564490 6.993490 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633060 6.826975 0.000000 19 C 1.381734 2.781346 7.990102 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758078 4.310706 6.812298 4.515538 4.990881 22 C 6.652828 7.302864 1.365150 8.000026 8.562576 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907550 7.806805 1.474515 9.258151 9.173348 25 C 4.882517 4.336143 7.258636 5.549844 5.060484 26 C 9.118973 9.163338 2.508882 10.482213 10.525471 27 C 8.100488 7.582966 2.482649 9.404678 8.955330 28 C 10.311681 10.155811 3.777638 11.668604 11.532146 29 C 9.419434 8.749936 3.760813 10.707162 10.112910 30 C 10.450099 9.974537 4.269020 11.774558 11.348913 31 C 11.799226 11.195623 5.702845 13.109801 12.561108 32 H 2.730339 3.847398 4.308751 3.954218 4.807953 33 H 4.129571 4.489626 3.619953 5.458294 5.741313 34 H 2.886437 4.124119 4.769271 4.158716 5.113073 35 H 4.558236 3.852409 4.094875 5.580389 5.004146 36 H 3.371893 3.011341 5.346889 4.154561 3.853849 37 H 4.539828 4.635413 4.297722 5.500928 5.579135 38 H 4.019241 2.902834 4.940677 5.075034 4.221753 39 H 3.346577 1.082517 6.628936 3.863807 2.145902 40 H 2.150235 3.863638 8.634774 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696367 4.807711 7.076384 4.381803 5.368619 43 H 7.572335 8.342220 2.208861 8.907805 9.588274 44 H 5.767007 4.884363 7.970782 6.329749 5.514291 45 H 9.243732 9.554886 2.738303 10.607393 10.889566 46 H 7.335670 6.621387 2.669118 8.596809 7.983877 47 H 11.243934 11.186321 4.651800 12.608712 12.560762 48 H 9.755750 8.829150 4.627757 10.990570 10.160946 21 22 23 24 25 21 C 0.000000 22 C 6.877798 0.000000 23 C 5.057553 8.841450 0.000000 24 C 7.794953 2.536577 9.798866 0.000000 25 C 2.090439 7.684992 5.602176 7.940339 0.000000 26 C 8.857011 3.024695 11.097468 1.399334 9.079441 27 C 7.922872 3.767705 9.755932 1.398602 7.708928 28 C 9.882717 4.405924 12.201028 2.419729 9.891848 29 C 9.052138 4.948740 10.989672 2.419707 8.645850 30 C 9.974051 5.208875 12.155771 2.794668 9.697417 31 C 11.198693 6.619078 13.430802 4.228510 10.770613 32 H 4.946474 4.216075 4.823767 5.691126 6.037480 33 H 3.196440 3.838675 6.118601 4.634757 3.873735 34 H 2.646112 4.602981 5.098842 6.028124 4.138329 35 H 6.405433 4.860637 5.737947 4.898924 6.527629 36 H 6.158861 5.777565 4.330557 6.398319 6.582418 37 H 7.007856 4.626081 5.936660 5.362725 7.594299 38 H 3.697732 5.684347 5.121586 5.621479 3.161266 39 H 4.699152 7.294515 3.367809 7.439050 4.285021 40 H 5.021382 8.493840 2.159851 9.967294 6.293855 41 H 5.777349 9.439227 2.140006 9.853111 5.529350 42 H 1.080589 6.935182 5.160586 8.175313 3.149344 43 H 7.616472 1.079278 9.812370 2.940954 8.493884 44 H 3.134861 8.510266 6.188788 8.512310 1.080665 45 H 9.031874 2.728238 11.339629 2.159879 9.482224 46 H 7.297720 4.030393 8.850713 2.142379 6.971213 47 H 10.747656 5.066261 13.191203 3.402144 10.819004 48 H 9.357851 5.889135 11.141970 3.402306 8.718998 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140782 8.073322 7.518209 8.387592 33 H 5.729850 4.912635 6.821087 6.148387 7.004288 34 H 7.064847 6.465875 8.276932 7.770567 8.591738 35 H 6.222861 4.700756 7.165000 5.885064 7.023182 36 H 7.680224 6.374567 8.740134 7.612974 8.713962 37 H 6.504150 5.571659 7.605252 6.821188 7.746610 38 H 6.953984 5.251499 7.800878 6.323455 7.529351 39 H 8.825430 7.036145 9.710168 8.110575 9.395172 40 H 11.131891 10.222919 12.367281 11.552763 12.563530 41 H 11.230163 9.506852 12.165142 10.587592 11.875878 42 H 9.166809 8.467252 10.273063 9.652222 10.497012 43 H 2.914287 4.308197 4.247704 5.307129 5.285074 44 H 9.651565 8.130450 10.352801 8.945582 10.031742 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323040 3.266361 0.000000 34 H 9.955421 2.609240 1.777474 0.000000 35 H 8.269965 3.056907 4.252499 4.737691 0.000000 36 H 9.998115 2.499119 4.718428 4.534226 1.773728 37 H 9.061804 2.475840 4.855541 4.874940 1.772307 38 H 8.696769 4.038326 2.602120 3.469906 3.476141 39 H 10.547030 4.309731 4.531629 4.586277 3.548046 40 H 13.925690 4.478116 6.132917 4.635864 6.449549 41 H 13.025602 5.787437 6.596933 6.114249 5.568006 42 H 11.768207 4.909009 3.577178 2.545421 6.839461 43 H 6.624426 5.149970 4.681321 5.387645 5.914989 44 H 11.007234 6.968969 4.770271 5.190431 7.125858 45 H 4.580119 6.836558 5.939394 7.089120 6.680797 46 H 4.595369 5.573773 4.417167 5.955156 3.853201 47 H 2.673005 8.950170 7.712420 9.118758 8.180595 48 H 2.673250 8.046659 6.631844 8.289503 6.106298 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979970 4.813310 0.000000 39 H 3.160107 4.704809 2.417813 0.000000 40 H 4.958591 6.145961 6.051971 4.946065 0.000000 41 H 4.520980 6.285805 4.772440 2.497970 4.292602 42 H 6.427916 7.183839 4.527285 5.369712 4.667910 43 H 6.811897 5.585116 6.679985 8.355052 9.333331 44 H 7.265420 8.341871 3.684971 4.668811 7.108453 45 H 7.984107 6.705841 7.484086 9.328876 11.167668 46 H 5.550983 4.970077 4.332528 6.017783 9.468320 47 H 9.722222 8.513529 8.833321 10.767387 13.269060 48 H 7.862492 7.240349 6.401305 8.083101 11.894697 41 42 43 44 45 41 H 0.000000 42 H 6.243818 0.000000 43 H 10.483844 7.600768 0.000000 44 H 5.794007 4.164927 9.321551 0.000000 45 H 11.664741 9.218093 2.254605 10.136919 0.000000 46 H 8.489367 7.909403 4.778119 7.366564 4.288357 47 H 13.215243 11.089562 4.697718 11.287700 2.452660 48 H 10.532393 10.049565 6.327488 8.897959 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747191 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4853182430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3501 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000574 -0.000002701 -0.000001856 2 9 0.000000413 -0.000002031 -0.000000327 3 9 -0.000000208 0.000001184 0.000000318 4 8 -0.000000235 0.000001300 0.000000565 5 7 0.000000009 -0.000000792 0.000002727 6 7 0.000000045 -0.000000182 -0.000001284 7 7 -0.000000164 0.000000405 0.000003235 8 7 0.000000019 -0.000001039 0.000004913 9 7 -0.000000366 0.000002080 -0.000000562 10 6 -0.000000008 0.000000051 0.000000097 11 6 0.000000082 -0.000000339 -0.000001421 12 6 0.000000194 -0.000001238 0.000001251 13 6 -0.000000047 0.000000375 0.000000246 14 6 -0.000000086 0.000000950 -0.000002430 15 6 0.000000311 -0.000000955 -0.000001577 16 6 0.000000099 -0.000000674 -0.000000107 17 6 -0.000000362 0.000001725 0.000000483 18 6 0.000000233 -0.000001032 -0.000001507 19 6 0.000000065 -0.000000448 -0.000000048 20 6 -0.000000393 0.000002020 0.000000562 21 6 0.000000042 -0.000001516 0.000003607 22 6 0.000000521 -0.000002483 -0.000001795 23 6 -0.000000196 0.000000920 0.000000301 24 6 0.000000150 -0.000000397 -0.000001275 25 6 -0.000000173 0.000000259 0.000004568 26 6 0.000000259 -0.000001132 -0.000001578 27 6 -0.000000157 0.000000997 -0.000000828 28 6 0.000000150 -0.000000501 -0.000001409 29 6 -0.000000266 0.000001643 -0.000000626 30 6 -0.000000135 0.000000886 -0.000000924 31 6 -0.000000275 0.000001543 -0.000000711 32 1 0.000000267 -0.000001161 -0.000001743 33 1 0.000000191 -0.000001238 0.000001256 34 1 0.000000357 -0.000002151 0.000000919 35 1 -0.000000253 0.000001784 -0.000002142 36 1 -0.000000163 0.000001366 -0.000002423 37 1 0.000000018 0.000000616 -0.000003551 38 1 -0.000000334 0.000001380 0.000001604 39 1 -0.000000510 0.000002558 0.000000712 40 1 0.000000260 -0.000001298 -0.000000238 41 1 -0.000000599 0.000003076 0.000000792 42 1 0.000000401 -0.000002593 0.000003202 43 1 0.000000695 -0.000003308 -0.000001986 44 1 -0.000000408 0.000001094 0.000005429 45 1 0.000000492 -0.000002217 -0.000001988 46 1 -0.000000273 0.000001581 -0.000000581 47 1 0.000000269 -0.000001093 -0.000001631 48 1 -0.000000503 0.000002728 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005429 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000027 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 80 DE= 3.18D-12 DEPred=-4.00D-11 R=-7.97D-02 Trust test=-7.97D-02 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00111 0.00266 0.00280 0.00347 0.00539 Eigenvalues --- 0.00688 0.01012 0.01275 0.01525 0.01592 Eigenvalues --- 0.01838 0.01842 0.02040 0.02117 0.02125 Eigenvalues --- 0.02173 0.02186 0.02202 0.02215 0.02222 Eigenvalues --- 0.02230 0.02236 0.02242 0.02266 0.02278 Eigenvalues --- 0.02297 0.02310 0.02313 0.02331 0.02505 Eigenvalues --- 0.02533 0.02661 0.02881 0.02962 0.03946 Eigenvalues --- 0.04933 0.04976 0.05436 0.05587 0.05685 Eigenvalues --- 0.05737 0.05872 0.06336 0.06674 0.07321 Eigenvalues --- 0.07551 0.08204 0.08495 0.09363 0.12537 Eigenvalues --- 0.14698 0.14871 0.15321 0.15984 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16057 0.16090 0.16156 0.16715 0.16998 Eigenvalues --- 0.17818 0.19082 0.20687 0.21898 0.22147 Eigenvalues --- 0.22675 0.22872 0.23179 0.23903 0.24142 Eigenvalues --- 0.24170 0.24538 0.24833 0.24913 0.25038 Eigenvalues --- 0.25101 0.25872 0.26239 0.26858 0.27246 Eigenvalues --- 0.27842 0.28631 0.29555 0.30312 0.31307 Eigenvalues --- 0.32223 0.32581 0.34043 0.34571 0.34671 Eigenvalues --- 0.34770 0.34792 0.34951 0.35036 0.35181 Eigenvalues --- 0.35515 0.35527 0.35591 0.35625 0.35655 Eigenvalues --- 0.35702 0.35757 0.35799 0.36025 0.36226 Eigenvalues --- 0.36340 0.40758 0.42212 0.42864 0.42909 Eigenvalues --- 0.43292 0.43573 0.44958 0.46037 0.46542 Eigenvalues --- 0.46818 0.47098 0.47595 0.48042 0.48195 Eigenvalues --- 0.48331 0.49357 0.49770 0.50687 0.52401 Eigenvalues --- 0.53086 0.53597 0.55400 0.56431 0.61561 Eigenvalues --- 0.63779 0.67297 1.30076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.21227899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81420 0.18580 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 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D115 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 -0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.293235D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743827 2.565067 2 9 0 -3.543916 -1.092385 1.743311 3 9 0 -7.012263 -1.094049 -1.394652 4 8 0 -0.864936 0.257827 -1.278706 5 7 0 -2.114339 2.041052 0.697268 6 7 0 1.541054 -1.028289 0.241961 7 7 0 -1.823942 2.732777 -0.429220 8 7 0 -3.466215 3.759431 0.714475 9 7 0 8.629808 0.991798 -1.645807 10 6 0 -1.554005 -0.222505 -0.148056 11 6 0 -0.891255 -1.574428 0.258630 12 6 0 -1.417106 0.803481 1.000071 13 6 0 -3.033842 -0.459028 -0.479763 14 6 0 -0.807066 -2.534095 -0.932204 15 6 0 0.474437 -1.400000 0.874070 16 6 0 -3.958614 -0.880206 0.471246 17 6 0 -3.520150 -0.263898 -1.771321 18 6 0 2.646799 -0.984813 1.067096 19 6 0 -5.295199 -1.101243 0.199450 20 6 0 -4.854832 -0.472611 -2.096980 21 6 0 -3.095979 2.667833 1.360337 22 6 0 2.403127 -1.339568 2.362629 23 6 0 -5.719288 -0.887643 -1.100511 24 6 0 3.942755 -0.568976 0.499847 25 6 0 -2.662299 3.750477 -0.374523 26 6 0 5.123741 -0.629133 1.248036 27 6 0 4.000761 -0.101210 -0.816937 28 6 0 6.329856 -0.228348 0.701860 29 6 0 5.202471 0.301217 -1.373883 30 6 0 6.374304 0.240237 -0.615013 31 6 0 7.622246 0.655956 -1.185734 32 1 0 -1.536909 -2.014342 1.022450 33 1 0 -0.359602 1.030085 1.143003 34 1 0 -1.830299 0.414702 1.928985 35 1 0 -0.148690 -2.126439 -1.698757 36 1 0 -1.794591 -2.698526 -1.367339 37 1 0 -0.410367 -3.498505 -0.607871 38 1 0 -1.055016 1.212110 -1.357856 39 1 0 -2.820811 0.053026 -2.534424 40 1 0 -5.976133 -1.427356 0.974987 41 1 0 -5.224465 -0.319190 -3.103418 42 1 0 -3.498459 2.302303 2.294183 43 1 0 3.089272 -1.380408 3.194722 44 1 0 -2.688793 4.508213 -1.144569 45 1 0 5.108280 -0.998631 2.266773 46 1 0 3.087371 -0.056749 -1.396394 47 1 0 7.239440 -0.279325 1.288870 48 1 0 5.237957 0.664024 -2.394604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417490 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623907 4.258238 6.295287 0.000000 5 N 5.099311 3.599489 6.180182 2.940301 0.000000 6 N 2.557119 5.302366 8.708735 3.123349 4.794795 7 N 5.968001 4.723353 6.518844 2.786879 1.353436 8 N 7.173860 4.960308 6.370176 4.795899 2.186479 9 N 9.346069 12.807400 15.782529 9.530144 11.046611 10 C 3.869298 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690888 2.944492 6.375038 2.407375 1.452379 13 C 5.021827 2.367145 4.131357 2.419988 2.912265 14 C 3.907875 4.089898 6.386867 2.813938 5.029524 15 C 1.747038 4.122787 7.828882 3.029316 4.309740 16 C 5.222602 1.354674 3.584979 3.732063 3.462107 17 C 6.261438 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228466 9.968431 4.402184 5.653412 19 C 6.520804 2.334647 2.342973 4.864077 4.498856 20 C 7.398282 4.104931 2.352436 4.137920 4.651518 21 C 5.973686 3.806121 6.089253 4.213102 1.340199 22 C 1.716439 5.984311 10.140366 5.146963 5.882985 23 C 7.482400 3.586292 1.341979 4.990851 4.980454 24 C 3.982000 7.607260 11.130016 5.192374 6.598455 25 C 7.103094 5.358710 6.590318 4.030714 2.090724 26 C 4.704288 8.694146 12.429101 6.560136 7.734535 27 C 4.972035 8.028664 11.072768 4.900729 6.654062 28 C 6.077263 9.966070 13.533549 7.478238 8.743833 29 C 6.288566 9.389266 12.294182 6.068308 7.800794 30 C 6.761107 10.281472 13.475472 7.269621 8.776222 31 C 8.190990 11.675580 14.740252 8.497024 10.013255 32 H 2.769560 2.323300 6.055479 3.302971 4.109183 33 H 3.307883 3.873642 7.430312 2.591606 2.073604 34 H 3.421677 2.289600 6.338426 3.353478 2.059811 35 H 4.373715 4.944154 6.947442 2.524713 5.193524 36 H 4.778753 3.913562 5.458864 3.100345 5.179618 37 H 3.806130 4.597456 7.070040 3.842745 5.940842 38 H 5.232135 4.595929 6.388155 0.976243 2.456185 39 H 6.478033 4.487078 4.492565 2.333284 3.859427 40 H 6.916147 2.572587 2.607652 5.834664 5.198118 41 H 8.356035 5.187761 2.591623 4.761094 5.448747 42 H 5.871204 3.439394 6.122870 4.886805 2.129362 43 H 2.452216 6.796229 11.098890 6.191214 6.709786 44 H 8.040905 6.359071 7.080980 4.627119 3.131972 45 H 4.434233 8.668523 12.661860 7.058924 7.991823 46 H 4.900544 7.409741 10.152763 3.966553 5.986817 47 H 6.776525 10.823509 14.525017 8.518327 9.655430 48 H 7.110701 9.865527 12.416063 6.217357 8.093957 6 7 8 9 10 6 N 0.000000 7 N 5.091100 0.000000 8 N 6.943938 2.249249 0.000000 9 N 7.608867 10.667332 12.631092 0.000000 10 C 3.221924 2.980874 4.500702 10.364740 0.000000 11 C 2.492925 4.460388 5.940393 10.043059 1.559592 12 C 3.561015 2.435276 3.608054 10.391180 1.545828 13 C 4.666328 3.413800 4.405513 11.811236 1.534891 14 C 3.026513 5.387668 7.027880 10.099294 2.552696 15 C 1.294373 4.905196 6.494146 8.864567 2.558478 16 C 5.506437 4.292005 4.672028 12.901732 2.568706 17 C 5.500308 3.695729 4.729616 12.215319 2.549987 18 C 1.380366 6.003912 7.746040 6.860265 4.438971 19 C 6.836775 5.210044 5.218868 14.201817 3.858688 20 C 6.832773 4.716166 5.267135 13.571425 3.841395 21 C 6.034415 2.196545 1.321286 12.220478 3.606520 22 C 2.310260 6.499733 7.947665 7.763658 4.817703 23 C 7.384753 5.360205 5.474104 14.481927 4.324253 24 C 2.458788 6.709659 8.583356 5.385937 5.545646 25 C 6.394125 1.319677 1.353617 11.693509 4.130882 26 C 3.742614 7.898476 9.660824 4.826412 6.834231 27 C 2.833884 6.489142 8.544325 4.828019 5.596208 28 C 4.876888 8.748258 10.576651 3.505721 7.929543 29 C 4.217168 7.495021 9.563817 3.506777 6.886719 30 C 5.069898 8.570794 10.535088 2.591270 7.955518 31 C 6.469613 9.701338 11.670318 1.157428 9.276424 32 H 3.324954 4.972411 6.095369 10.932456 2.140340 33 H 2.943005 2.741411 4.157404 9.412142 2.159262 34 H 4.036619 3.306757 3.916435 11.069147 2.190084 35 H 2.797776 5.294352 7.174477 9.316020 2.829231 36 H 4.062765 5.511804 6.988096 11.061832 2.770418 37 H 3.260710 6.392103 7.985264 10.147162 3.500217 38 H 3.783964 1.940628 4.073976 9.691608 1.941836 39 H 5.282369 3.550590 4.970848 11.523350 2.715781 40 H 7.563378 6.043111 5.768043 15.035105 4.718910 41 H 7.580675 5.294279 5.856868 13.992291 4.713363 42 H 6.379746 3.225871 2.149358 12.819353 4.014983 43 H 3.352576 7.361448 8.691604 7.730176 5.837373 44 H 7.104008 2.100444 2.149676 11.862847 4.965932 45 H 4.101931 8.321507 9.928280 5.627722 7.128801 46 H 2.453404 5.730434 7.872006 5.646261 4.809178 47 H 5.841966 9.704096 11.456550 3.487292 8.910256 48 H 4.845874 7.616620 9.747335 3.488952 7.208583 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904517 3.077197 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391767 3.825870 4.481562 17 C 3.570614 3.639054 1.393805 3.635759 4.923977 18 C 3.676831 4.440475 5.910914 4.280965 2.220089 19 C 4.429688 4.394152 2.446938 4.845312 5.816620 20 C 4.740553 4.799802 2.435483 4.689439 6.171572 21 C 4.906256 2.534603 3.628648 6.128208 5.434298 22 C 3.915983 4.587309 6.197998 4.752700 2.437069 23 C 5.062494 5.077511 2.789383 5.183538 6.521021 24 C 4.943356 5.555355 7.045895 5.336034 3.586066 25 C 5.647308 3.482068 4.227180 6.576378 6.158368 26 C 6.168686 6.700489 8.340287 6.599758 4.727591 27 C 5.221019 5.785609 7.051763 5.389566 4.120839 28 C 7.358861 7.821063 9.440778 7.676086 5.973973 29 C 6.581538 7.050300 8.319512 6.659475 5.504701 30 C 7.539536 7.976955 9.435066 7.705167 6.302077 31 C 8.918548 9.301042 10.737495 9.016318 7.717572 32 H 1.092618 2.820458 2.629916 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148505 2.583265 34 H 2.761979 1.088466 2.830899 4.234243 3.117338 35 H 2.165059 4.180548 3.548282 1.089608 2.745075 36 H 2.173335 4.243958 2.709038 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778454 3.760830 39 H 3.764697 3.876368 2.128195 3.649038 4.958606 40 H 5.137196 5.075627 3.422139 5.619743 6.451417 41 H 5.626340 5.709203 3.420811 5.397536 7.033211 42 H 5.096081 2.872842 3.941522 6.406553 5.613169 43 H 4.950038 5.467477 7.200230 5.791715 3.496165 44 H 6.496048 4.465614 5.023396 7.292469 6.999136 45 H 6.352842 6.887148 8.609807 6.898001 4.855226 46 H 4.568579 5.174298 6.202523 4.638896 3.713052 47 H 8.297402 8.728784 10.425962 8.646584 6.869733 48 H 7.043973 7.472157 8.564492 6.993489 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633058 6.826976 0.000000 19 C 1.381734 2.781346 7.990100 0.000000 20 C 2.750478 1.389601 8.157708 2.421299 0.000000 21 C 3.758085 4.310714 6.812292 4.515546 4.990891 22 C 6.652826 7.302864 1.365150 8.000023 8.562576 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907548 7.806807 1.474515 9.258150 9.173349 25 C 4.882518 4.336145 7.258633 5.549846 5.060487 26 C 9.118970 9.163339 2.508882 10.482211 10.525472 27 C 8.100488 7.582969 2.482649 9.404679 8.955333 28 C 10.311679 10.155812 3.777638 11.668602 11.532147 29 C 9.419434 8.749939 3.760813 10.707163 10.112914 30 C 10.450098 9.974539 4.269020 11.774558 11.348915 31 C 11.799225 11.195626 5.702845 13.109800 12.561111 32 H 2.730338 3.847396 4.308751 3.954216 4.807951 33 H 4.129571 4.489626 3.619948 5.458294 5.741313 34 H 2.886436 4.124120 4.769266 4.158715 5.113073 35 H 4.558238 3.852411 4.094876 5.580392 5.004149 36 H 3.371896 3.011341 5.346889 4.154564 3.853850 37 H 4.539829 4.635413 4.297724 5.500929 5.579136 38 H 4.019240 2.902833 4.940678 5.075033 4.221753 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634772 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696377 4.807722 7.076374 4.381816 5.368632 43 H 7.572332 8.342220 2.208862 8.907802 9.588274 44 H 5.767007 4.884365 7.970781 6.329750 5.514292 45 H 9.243728 9.554886 2.738303 10.607390 10.889566 46 H 7.335671 6.621391 2.669118 8.596811 7.983881 47 H 11.243931 11.186321 4.651800 12.608710 12.560763 48 H 9.755751 8.829154 4.627757 10.990572 10.160951 21 22 23 24 25 21 C 0.000000 22 C 6.877792 0.000000 23 C 5.057562 8.841448 0.000000 24 C 7.794944 2.536577 9.798866 0.000000 25 C 2.090439 7.684992 5.602178 7.940335 0.000000 26 C 8.856997 3.024694 11.097468 1.399334 9.079433 27 C 7.922868 3.767706 9.755934 1.398602 7.708929 28 C 9.882703 4.405924 12.201028 2.419729 9.891840 29 C 9.052132 4.948740 10.989674 2.419707 8.645849 30 C 9.974041 5.208875 12.155772 2.794668 9.697412 31 C 11.198682 6.619078 13.430804 4.228510 10.770607 32 H 4.946477 4.216075 4.823765 5.691126 6.037480 33 H 3.196437 3.838674 6.118601 4.634752 3.873735 34 H 2.646112 4.602978 5.098842 6.028118 4.138329 35 H 6.405436 4.860637 5.737951 4.898925 6.527630 36 H 6.158867 5.777565 4.330559 6.398320 6.582419 37 H 7.007859 4.626082 5.936660 5.362728 7.594300 38 H 3.697734 5.684349 5.121585 5.621480 3.161267 39 H 4.699159 7.294517 3.367809 7.439053 4.285025 40 H 5.021390 8.493836 2.159851 9.967292 6.293856 41 H 5.777359 9.439227 2.140006 9.853113 5.529354 42 H 1.080589 6.935173 5.160600 8.175301 3.149344 43 H 7.616466 1.079278 9.812369 2.940954 8.493883 44 H 3.134861 8.510267 6.188789 8.512308 1.080665 45 H 9.031857 2.728237 11.339627 2.159879 9.482213 46 H 7.297721 4.030394 8.850716 2.142379 6.971218 47 H 10.747639 5.066261 13.191203 3.402144 10.818993 48 H 9.357849 5.889135 11.141974 3.402306 8.719000 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140782 8.073323 7.518209 8.387592 33 H 5.729842 4.912633 6.821078 6.148384 7.004282 34 H 7.064839 6.465873 8.276924 7.770564 8.591732 35 H 6.222864 4.700756 7.165003 5.885064 7.023183 36 H 7.680227 6.374567 8.740137 7.612974 8.713964 37 H 6.504156 5.571659 7.605257 6.821189 7.746613 38 H 6.953984 5.251503 7.800877 6.323458 7.529352 39 H 8.825432 7.036149 9.710170 8.110579 9.395175 40 H 11.131888 10.222919 12.367279 11.552763 12.563529 41 H 11.230165 9.506856 12.165144 10.587596 11.875882 42 H 9.166792 8.467245 10.273045 9.652214 10.496999 43 H 2.914286 4.308198 4.247704 5.307130 5.285074 44 H 9.651559 8.130452 10.352794 8.945583 10.031738 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323034 3.266362 0.000000 34 H 9.955415 2.609241 1.777474 0.000000 35 H 8.269967 3.056907 4.252497 4.737691 0.000000 36 H 9.998117 2.499119 4.718427 4.534227 1.773728 37 H 9.061807 2.475840 4.855540 4.874940 1.772307 38 H 8.696770 4.038326 2.602121 3.469906 3.476140 39 H 10.547034 4.309729 4.531629 4.586278 3.548047 40 H 13.925689 4.478115 6.132917 4.635863 6.449552 41 H 13.025606 5.787435 6.596934 6.114249 5.568009 42 H 11.768193 4.909013 3.577174 2.545421 6.839465 43 H 6.624426 5.149970 4.681320 5.387642 5.914988 44 H 11.007230 6.968970 4.770272 5.190432 7.125858 45 H 4.580119 6.836559 5.939384 7.089110 6.680801 46 H 4.595369 5.573773 4.417168 5.955156 3.853197 47 H 2.673005 8.950171 7.712410 9.118749 8.180599 48 H 2.673250 8.046658 6.631843 8.289501 6.106296 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979967 4.813310 0.000000 39 H 3.160104 4.704808 2.417813 0.000000 40 H 4.958594 6.145962 6.051970 4.946065 0.000000 41 H 4.520980 6.285805 4.772439 2.497970 4.292602 42 H 6.427924 7.183844 4.527287 5.369721 4.667923 43 H 6.811897 5.585116 6.679988 8.355054 9.333327 44 H 7.265420 8.341871 3.684971 4.668813 7.108453 45 H 7.984111 6.705849 7.484085 9.328877 11.167664 46 H 5.550980 4.970073 4.332535 6.017788 9.468322 47 H 9.722226 8.513536 8.833320 10.767389 13.269057 48 H 7.862490 7.240348 6.401309 8.083106 11.894698 41 42 43 44 45 41 H 0.000000 42 H 6.243831 0.000000 43 H 10.483844 7.600758 0.000000 44 H 5.794009 4.164927 9.321553 0.000000 45 H 11.664742 9.218073 2.254603 10.136909 0.000000 46 H 8.489371 7.909402 4.778119 7.366571 4.288357 47 H 13.215246 11.089542 4.697718 11.287691 2.452660 48 H 10.532398 10.049560 6.327489 8.897963 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747190 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4852882442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 5.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2723 1530. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000562 -0.000002781 -0.000001815 2 9 0.000000402 -0.000002032 -0.000000300 3 9 -0.000000185 0.000001192 0.000000320 4 8 -0.000000235 0.000001295 0.000000569 5 7 0.000000051 -0.000000818 0.000002759 6 7 0.000000066 -0.000000295 -0.000001230 7 7 -0.000000037 0.000000605 0.000003219 8 7 -0.000000032 -0.000001174 0.000004844 9 7 -0.000000401 0.000002053 -0.000000563 10 6 0.000000012 0.000000068 0.000000077 11 6 0.000000093 -0.000000373 -0.000001423 12 6 0.000000256 -0.000001293 0.000001256 13 6 0.000000002 0.000000386 0.000000243 14 6 -0.000000087 0.000000949 -0.000002432 15 6 0.000000355 -0.000000808 -0.000001608 16 6 0.000000082 -0.000000696 -0.000000051 17 6 -0.000000418 0.000001737 0.000000396 18 6 0.000000209 -0.000001054 -0.000001581 19 6 0.000000011 -0.000000454 -0.000000094 20 6 -0.000000393 0.000002012 0.000000583 21 6 -0.000000140 -0.000001362 0.000003573 22 6 0.000000519 -0.000002401 -0.000001810 23 6 -0.000000190 0.000000906 0.000000306 24 6 0.000000161 -0.000000406 -0.000001252 25 6 -0.000000157 0.000000184 0.000004640 26 6 0.000000227 -0.000001164 -0.000001612 27 6 -0.000000168 0.000001031 -0.000000794 28 6 0.000000142 -0.000000553 -0.000001405 29 6 -0.000000312 0.000001676 -0.000000622 30 6 -0.000000149 0.000000878 -0.000000913 31 6 -0.000000189 0.000001585 -0.000000730 32 1 0.000000270 -0.000001174 -0.000001723 33 1 0.000000215 -0.000001246 0.000001250 34 1 0.000000338 -0.000002139 0.000000932 35 1 -0.000000255 0.000001783 -0.000002138 36 1 -0.000000169 0.000001361 -0.000002425 37 1 0.000000021 0.000000611 -0.000003557 38 1 -0.000000343 0.000001400 0.000001597 39 1 -0.000000498 0.000002578 0.000000717 40 1 0.000000269 -0.000001300 -0.000000234 41 1 -0.000000591 0.000003078 0.000000802 42 1 0.000000380 -0.000002629 0.000003196 43 1 0.000000693 -0.000003298 -0.000001975 44 1 -0.000000407 0.000001083 0.000005449 45 1 0.000000505 -0.000002253 -0.000001997 46 1 -0.000000273 0.000001619 -0.000000568 47 1 0.000000288 -0.000001135 -0.000001643 48 1 -0.000000503 0.000002767 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005449 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000067 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 81 DE= 2.32D-11 DEPred=-2.29D-12 R=-1.01D+01 Trust test=-1.01D+01 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00129 0.00215 0.00306 0.00377 0.00558 Eigenvalues --- 0.00649 0.01012 0.01294 0.01528 0.01589 Eigenvalues --- 0.01822 0.01839 0.02037 0.02113 0.02122 Eigenvalues --- 0.02173 0.02186 0.02198 0.02214 0.02221 Eigenvalues --- 0.02229 0.02236 0.02242 0.02265 0.02276 Eigenvalues --- 0.02291 0.02304 0.02313 0.02331 0.02509 Eigenvalues --- 0.02533 0.02633 0.02888 0.02966 0.03939 Eigenvalues --- 0.04923 0.05015 0.05415 0.05581 0.05683 Eigenvalues --- 0.05708 0.05893 0.06341 0.06682 0.07331 Eigenvalues --- 0.07533 0.08141 0.08540 0.09366 0.12573 Eigenvalues --- 0.14550 0.14871 0.15416 0.15978 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16016 Eigenvalues --- 0.16058 0.16083 0.16150 0.16740 0.16953 Eigenvalues --- 0.17740 0.19292 0.20813 0.21916 0.22206 Eigenvalues --- 0.22686 0.22950 0.23063 0.23793 0.24126 Eigenvalues --- 0.24143 0.24539 0.24835 0.24913 0.25038 Eigenvalues --- 0.25134 0.25857 0.26231 0.26851 0.27268 Eigenvalues --- 0.27688 0.28659 0.29549 0.30234 0.31321 Eigenvalues --- 0.32248 0.32618 0.33997 0.34570 0.34657 Eigenvalues --- 0.34731 0.34793 0.34908 0.34994 0.35197 Eigenvalues --- 0.35515 0.35531 0.35586 0.35620 0.35638 Eigenvalues --- 0.35695 0.35748 0.35801 0.36009 0.36226 Eigenvalues --- 0.36323 0.40679 0.42210 0.42842 0.42934 Eigenvalues --- 0.43282 0.43712 0.44951 0.46267 0.46482 Eigenvalues --- 0.46817 0.47097 0.47543 0.48032 0.48145 Eigenvalues --- 0.48383 0.49402 0.49835 0.50629 0.52404 Eigenvalues --- 0.53094 0.53681 0.55294 0.56404 0.61442 Eigenvalues --- 0.63756 0.67293 1.29917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-9.42223661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28260 0.71740 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 -0.00000 0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 R32 2.57976 0.00000 -0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 0.00000 2.04582 R47 2.64271 0.00000 -0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 0.00000 -0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R50 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0.00000 0.00000 0.00000 0.00000 -3.06351 D43 1.13364 0.00000 0.00000 0.00000 0.00000 1.13364 D44 -0.96829 -0.00000 0.00000 0.00000 0.00000 -0.96829 D45 -0.95310 0.00000 0.00000 0.00000 0.00000 -0.95309 D46 -3.03913 -0.00000 0.00000 0.00000 0.00000 -3.03912 D47 1.14213 -0.00000 0.00000 0.00000 0.00000 1.14213 D48 -3.09324 -0.00000 -0.00000 0.00000 0.00000 -3.09324 D49 0.05333 -0.00000 -0.00000 0.00000 0.00000 0.05333 D50 1.13171 0.00000 -0.00000 0.00000 0.00000 1.13171 D51 -2.00490 0.00000 -0.00000 0.00000 0.00000 -2.00490 D52 -0.98601 -0.00000 -0.00000 0.00000 0.00000 -0.98601 D53 2.16056 -0.00000 -0.00000 0.00000 0.00000 2.16056 D54 1.12515 0.00000 -0.00000 -0.00000 -0.00000 1.12514 D55 -0.97777 0.00000 -0.00000 -0.00000 -0.00000 -0.97777 D56 -3.06705 0.00000 -0.00000 -0.00000 -0.00000 -3.06705 D57 -1.07359 -0.00000 -0.00000 -0.00000 -0.00000 -1.07359 D58 3.10669 -0.00000 -0.00000 -0.00000 -0.00000 3.10668 D59 1.01741 -0.00000 -0.00000 -0.00000 -0.00000 1.01740 D60 -3.11878 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 0.00262 D79 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D80 -3.13980 -0.00000 0.00000 0.00000 0.00000 -3.13980 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14096 0.00000 -0.00000 0.00000 0.00000 -3.14096 D83 3.13258 -0.00000 0.00000 0.00000 0.00000 3.13258 D84 -0.00782 0.00000 0.00000 0.00000 0.00000 -0.00782 D85 0.00187 0.00000 0.00000 -0.00000 0.00000 0.00187 D86 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D87 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D88 0.00275 0.00000 0.00000 0.00000 0.00000 0.00276 D89 -3.03096 0.00000 0.00001 -0.00001 -0.00000 -3.03096 D90 0.11135 0.00000 0.00001 -0.00001 -0.00000 0.11135 D91 0.11599 0.00000 0.00001 -0.00001 -0.00000 0.11598 D92 -3.02489 0.00000 0.00001 -0.00001 -0.00000 -3.02490 D93 -3.14149 -0.00000 0.00000 -0.00000 0.00000 -3.14149 D94 0.00160 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D95 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D96 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D97 3.14100 0.00000 -0.00000 0.00000 0.00000 3.14100 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 -0.00176 -0.00000 -0.00000 0.00000 0.00000 -0.00176 D100 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D101 -3.13575 -0.00000 0.00000 -0.00000 -0.00000 -3.13575 D102 0.01326 -0.00000 0.00000 -0.00000 -0.00000 0.01326 D103 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D104 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D105 3.13683 0.00000 -0.00000 0.00000 0.00000 3.13684 D106 -0.00300 0.00000 -0.00000 0.00000 0.00000 -0.00300 D107 -0.00407 -0.00000 -0.00000 0.00000 0.00000 -0.00406 D108 3.13929 0.00000 -0.00000 0.00000 0.00000 3.13929 D109 -0.00278 0.00000 -0.00000 0.00000 0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13150 -0.00000 -0.00000 0.00000 0.00000 3.13150 D112 -0.00646 -0.00000 -0.00000 0.00000 0.00000 -0.00646 D113 0.00066 0.00000 0.00000 -0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 -0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 0.00000 0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.234294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747306 -1.743807 2.565074 2 9 0 -3.543922 -1.092387 1.743307 3 9 0 -7.012253 -1.094057 -1.394674 4 8 0 -0.864932 0.257842 -1.278693 5 7 0 -2.114353 2.041054 0.697281 6 7 0 1.541058 -1.028284 0.241963 7 7 0 -1.823949 2.732788 -0.429199 8 7 0 -3.466252 3.759415 0.714479 9 7 0 8.629817 0.991763 -1.645827 10 6 0 -1.554004 -0.222497 -0.148048 11 6 0 -0.891252 -1.574419 0.258636 12 6 0 -1.417114 0.803486 1.000083 13 6 0 -3.033839 -0.459024 -0.479764 14 6 0 -0.807062 -2.534086 -0.932198 15 6 0 0.474441 -1.399988 0.874075 16 6 0 -3.958615 -0.880207 0.471240 17 6 0 -3.520141 -0.263892 -1.771324 18 6 0 2.646804 -0.984805 1.067097 19 6 0 -5.295197 -1.101248 0.199436 20 6 0 -4.854821 -0.472608 -2.096989 21 6 0 -3.096012 2.667818 1.360340 22 6 0 2.403132 -1.339552 2.362633 23 6 0 -5.719281 -0.887647 -1.100526 24 6 0 3.942760 -0.568976 0.499844 25 6 0 -2.662320 3.750477 -0.374508 26 6 0 5.123747 -0.629129 1.248034 27 6 0 4.000767 -0.101222 -0.816944 28 6 0 6.329862 -0.228353 0.701854 29 6 0 5.202478 0.301196 -1.373895 30 6 0 6.374311 0.240220 -0.615024 31 6 0 7.622254 0.655928 -1.185750 32 1 0 -1.536904 -2.014334 1.022456 33 1 0 -0.359612 1.030095 1.143019 34 1 0 -1.830308 0.414702 1.928995 35 1 0 -0.148689 -2.126426 -1.698752 36 1 0 -1.794587 -2.698521 -1.367330 37 1 0 -0.410358 -3.498494 -0.607867 38 1 0 -1.055014 1.212125 -1.357841 39 1 0 -2.820799 0.053037 -2.534422 40 1 0 -5.976134 -1.427366 0.974970 41 1 0 -5.224449 -0.319186 -3.103429 42 1 0 -3.498500 2.302277 2.294178 43 1 0 3.089277 -1.380389 3.194725 44 1 0 -2.688813 4.508218 -1.144550 45 1 0 5.108285 -0.998617 2.266774 46 1 0 3.087377 -0.056764 -1.396401 47 1 0 7.239446 -0.279328 1.288863 48 1 0 5.237965 0.663993 -2.394619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417498 0.000000 3 F 8.735705 4.677205 0.000000 4 O 4.623900 4.258238 6.295287 0.000000 5 N 5.099305 3.599485 6.180179 2.940301 0.000000 6 N 2.557119 5.302374 8.708734 3.123348 4.794807 7 N 5.967992 4.723352 6.518848 2.786882 1.353436 8 N 7.173856 4.960292 6.370152 4.795895 2.186479 9 N 9.346069 12.807414 15.782525 9.530146 11.046645 10 C 3.869295 2.879880 5.666231 1.408511 2.480369 11 C 2.834293 3.077867 6.358525 2.391915 3.841879 12 C 3.690882 2.944491 6.375038 2.407375 1.452379 13 C 5.021828 2.367145 4.131357 2.419988 2.912263 14 C 3.907878 4.089893 6.386859 2.813942 5.029524 15 C 1.747039 4.122793 7.828883 3.029312 4.309742 16 C 5.222608 1.354675 3.584979 3.732063 3.462103 17 C 6.261437 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228477 9.968432 4.402180 5.653424 19 C 6.520811 2.334647 2.342973 4.864077 4.498853 20 C 7.398284 4.104930 2.352436 4.137920 4.651517 21 C 5.973685 3.806105 6.089232 4.213098 1.340199 22 C 1.716439 5.984322 10.140370 5.146956 5.882989 23 C 7.482404 3.586292 1.341978 4.990851 4.980452 24 C 3.982001 7.607271 11.130015 5.192372 6.598474 25 C 7.103087 5.358703 6.590308 4.030713 2.090724 26 C 4.704289 8.694158 12.429101 6.560132 7.734552 27 C 4.972035 8.028676 11.072764 4.900731 6.654090 28 C 6.077263 9.966083 13.533548 7.478236 8.743855 29 C 6.288566 9.389278 12.294178 6.068311 7.800826 30 C 6.761107 10.281484 13.475468 7.269622 8.776250 31 C 8.190990 11.675593 14.740248 8.497025 10.013286 32 H 2.769562 2.323302 6.055483 3.302972 4.109180 33 H 3.307875 3.873643 7.430312 2.591604 2.073604 34 H 3.421674 2.289601 6.338429 3.353478 2.059810 35 H 4.373719 4.944150 6.947429 2.524716 5.193525 36 H 4.778755 3.913554 5.458855 3.100354 5.179617 37 H 3.806136 4.597455 7.070036 3.842748 5.940842 38 H 5.232127 4.595928 6.388155 0.976243 2.456186 39 H 6.478031 4.487078 4.492565 2.333285 3.859427 40 H 6.916156 2.572587 2.607653 5.834664 5.198114 41 H 8.356036 5.187761 2.591623 4.761094 5.448746 42 H 5.871205 3.439371 6.122841 4.886799 2.129362 43 H 2.452215 6.796241 11.098896 6.191206 6.709788 44 H 8.040897 6.359065 7.080973 4.627119 3.131971 45 H 4.434233 8.668535 12.661862 7.058919 7.991834 46 H 4.900544 7.409751 10.152759 3.966557 5.986848 47 H 6.776526 10.823522 14.525016 8.518324 9.655449 48 H 7.110701 9.865538 12.416057 6.217363 8.093993 6 7 8 9 10 6 N 0.000000 7 N 5.091110 0.000000 8 N 6.943953 2.249249 0.000000 9 N 7.608866 10.667361 12.631145 0.000000 10 C 3.221927 2.980877 4.500696 10.364747 0.000000 11 C 2.492924 4.460390 5.940388 10.043058 1.559592 12 C 3.561027 2.435276 3.608053 10.391204 1.545828 13 C 4.666329 3.413803 4.405498 11.811239 1.534891 14 C 3.026509 5.387674 7.027872 10.099285 2.552696 15 C 1.294373 4.905197 6.494149 8.864567 2.558478 16 C 5.506441 4.292007 4.672010 12.901739 2.568706 17 C 5.500305 3.695735 4.729600 12.215314 2.549987 18 C 1.380366 6.003919 7.746058 6.860265 4.438973 19 C 6.836777 5.210046 5.218845 14.201821 3.858688 20 C 6.832770 4.716171 5.267114 13.571418 3.841395 21 C 6.034430 2.196546 1.321286 12.220526 3.606513 22 C 2.310259 6.499730 7.947675 7.763658 4.817702 23 C 7.384753 5.360208 5.474081 14.481924 4.324253 24 C 2.458788 6.709673 8.583385 5.385937 5.545650 25 C 6.394136 1.319677 1.353617 11.693550 4.130880 26 C 3.742614 7.898486 9.660853 4.826412 6.834234 27 C 2.833884 6.489167 8.544364 4.828019 5.596215 28 C 4.876888 8.748273 10.576687 3.505721 7.929547 29 C 4.217168 7.495050 9.563862 3.506777 6.886727 30 C 5.069898 8.570817 10.535131 2.591270 7.955524 31 C 6.469612 9.701365 11.670367 1.157428 9.276431 32 H 3.324954 4.972411 6.095360 10.932455 2.140340 33 H 2.943021 2.741408 4.157408 9.412171 2.159262 34 H 4.036631 3.306757 3.916435 11.069172 2.190085 35 H 2.797774 5.294358 7.174471 9.316012 2.829230 36 H 4.062763 5.511812 6.988084 11.061824 2.770419 37 H 3.260702 6.392108 7.985257 10.147144 3.500217 38 H 3.783966 1.940632 4.073974 9.691618 1.941837 39 H 5.282364 3.550597 4.970835 11.523342 2.715781 40 H 7.563381 6.043112 5.768020 15.035111 4.718909 41 H 7.580670 5.294285 5.856848 13.992280 4.713363 42 H 6.379762 3.225871 2.149358 12.819406 4.014974 43 H 3.352576 7.361443 8.691614 7.730177 5.837372 44 H 7.104019 2.100444 2.149675 11.862889 4.965931 45 H 4.101932 8.321510 9.928301 5.627722 7.128802 46 H 2.453404 5.730463 7.872045 5.646261 4.809187 47 H 5.841966 9.704108 11.456585 3.487292 8.910259 48 H 4.845873 7.616654 9.747385 3.488951 7.208592 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077193 0.000000 15 C 1.508080 2.906743 3.876380 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825865 4.481565 17 C 3.570613 3.639054 1.393806 3.635755 4.923975 18 C 3.676831 4.440485 5.910916 4.280962 2.220089 19 C 4.429688 4.394152 2.446938 4.845305 5.816623 20 C 4.740553 4.799802 2.435483 4.689433 6.171571 21 C 4.906251 2.534603 3.628634 6.128199 5.434301 22 C 3.915983 4.587312 6.197999 4.752701 2.437069 23 C 5.062494 5.077512 2.789383 5.183531 6.521022 24 C 4.943356 5.555371 7.045897 5.336029 3.586066 25 C 5.647307 3.482067 4.227174 6.576376 6.158370 26 C 6.168686 6.700502 8.340289 6.599754 4.727591 27 C 5.221018 5.785631 7.051766 5.389557 4.120839 28 C 7.358860 7.821079 9.440780 7.676081 5.973973 29 C 6.581537 7.050324 8.319514 6.659465 5.504701 30 C 7.539536 7.976976 9.435069 7.705159 6.302076 31 C 8.918547 9.301066 10.737498 9.016310 7.717571 32 H 1.092618 2.820454 2.629918 2.150229 2.108304 33 H 2.801477 1.090914 3.464446 4.148509 2.583269 34 H 2.761979 1.088466 2.830901 4.234242 3.117342 35 H 2.165059 4.180551 3.548275 1.089608 2.745076 36 H 2.173335 4.243958 2.709035 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717121 38 H 3.225623 2.420312 2.734868 3.778458 3.760826 39 H 3.764697 3.876368 2.128195 3.649036 4.958603 40 H 5.137196 5.075627 3.422139 5.619736 6.451422 41 H 5.626340 5.709204 3.420811 5.397531 7.033208 42 H 5.096072 2.872842 3.941503 6.406540 5.613174 43 H 4.950038 5.467479 7.200231 5.791715 3.496165 44 H 6.496048 4.465614 5.023392 7.292470 6.999137 45 H 6.352842 6.887156 8.609809 6.898000 4.855226 46 H 4.568579 5.174322 6.202526 4.638885 3.713051 47 H 8.297402 8.728798 10.425964 8.646580 6.869733 48 H 7.043972 7.472185 8.564495 6.993477 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633064 6.826973 0.000000 19 C 1.381734 2.781346 7.990105 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758067 4.310699 6.812311 4.515526 4.990873 22 C 6.652832 7.302863 1.365150 8.000030 8.562575 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907554 7.806803 1.474515 9.258154 9.173346 25 C 4.882510 4.336140 7.258644 5.549837 5.060479 26 C 9.118977 9.163336 2.508882 10.482216 10.525469 27 C 8.100494 7.582966 2.482649 9.404682 8.955327 28 C 10.311685 10.155808 3.777638 11.668607 11.532143 29 C 9.419440 8.749935 3.760813 10.707166 10.112908 30 C 10.450104 9.974535 4.269020 11.774562 11.348910 31 C 11.799231 11.195622 5.702845 13.109804 12.561105 32 H 2.730341 3.847400 4.308751 3.954220 4.807955 33 H 4.129572 4.489626 3.619962 5.458294 5.741313 34 H 2.886438 4.124122 4.769278 4.158718 5.113076 35 H 4.558230 3.852401 4.094875 5.580382 5.004137 36 H 3.371887 3.011340 5.346888 4.154553 3.853845 37 H 4.539826 4.635411 4.297717 5.500926 5.579133 38 H 4.019240 2.902834 4.940677 5.075033 4.221753 39 H 3.346577 1.082517 6.628932 3.863807 2.145902 40 H 2.150235 3.863638 8.634778 1.082349 3.406734 41 H 3.833451 2.163846 8.932691 3.394930 1.083091 42 H 3.696352 4.807702 7.076397 4.381786 5.368608 43 H 7.572339 8.342219 2.208862 8.907810 9.588274 44 H 5.767001 4.884361 7.970790 6.329743 5.514287 45 H 9.243734 9.554883 2.738303 10.607396 10.889563 46 H 7.335676 6.621387 2.669118 8.596813 7.983875 47 H 11.243938 11.186318 4.651800 12.608715 12.560759 48 H 9.755756 8.829150 4.627757 10.990574 10.160944 21 22 23 24 25 21 C 0.000000 22 C 6.877803 0.000000 23 C 5.057542 8.841452 0.000000 24 C 7.794973 2.536578 9.798866 0.000000 25 C 2.090439 7.684994 5.602169 7.940356 0.000000 26 C 8.857026 3.024694 11.097468 1.399334 9.079451 27 C 7.922905 3.767706 9.755932 1.398602 7.708960 28 C 9.882738 4.405924 12.201028 2.419729 9.891864 29 C 9.052175 4.948740 10.989672 2.419707 8.645887 30 C 9.974082 5.208876 12.155770 2.794668 9.697446 31 C 11.198728 6.619079 13.430802 4.228510 10.770646 32 H 4.946467 4.216075 4.823769 5.691125 6.037476 33 H 3.196443 3.838677 6.118601 4.634772 3.873735 34 H 2.646111 4.602984 5.098845 6.028135 4.138328 35 H 6.405430 4.860639 5.737939 4.898922 6.527630 36 H 6.158854 5.777565 4.330551 6.398316 6.582418 37 H 7.007851 4.626081 5.936657 5.362718 7.594298 38 H 3.697731 5.684343 5.121585 5.621483 3.161266 39 H 4.699148 7.294512 3.367809 7.439046 4.285021 40 H 5.021369 8.493845 2.159851 9.967298 6.293847 41 H 5.777341 9.439225 2.140006 9.853106 5.529347 42 H 1.080589 6.935190 5.160572 8.175334 3.149344 43 H 7.616478 1.079278 9.812373 2.940954 8.493885 44 H 3.134861 8.510267 6.188782 8.512326 1.080665 45 H 9.031880 2.728237 11.339629 2.159880 9.482223 46 H 7.297758 4.030394 8.850713 2.142379 6.971253 47 H 10.747673 5.066261 13.191203 3.402144 10.819016 48 H 9.357895 5.889135 11.141970 3.402306 8.719045 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140782 8.073322 7.518208 8.387591 33 H 5.729858 4.912661 6.821099 6.148414 7.004309 34 H 7.064854 6.465895 8.276942 7.770588 8.591755 35 H 6.222863 4.700747 7.165000 5.885055 7.023177 36 H 7.680224 6.374560 8.740133 7.612966 8.713957 37 H 6.504148 5.571642 7.605246 6.821171 7.746597 38 H 6.953984 5.251512 7.800880 6.323469 7.529360 39 H 8.825425 7.036142 9.710163 8.110572 9.395168 40 H 11.131895 10.222924 12.367286 11.552768 12.563535 41 H 11.230158 9.506847 12.165137 10.587586 11.875872 42 H 9.166826 8.467284 10.273086 9.652259 10.497044 43 H 2.914286 4.308198 4.247704 5.307130 5.285074 44 H 9.651574 8.130483 10.352817 8.945620 10.031771 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323062 3.266360 0.000000 34 H 9.955439 2.609237 1.777474 0.000000 35 H 8.269959 3.056907 4.252503 4.737692 0.000000 36 H 9.998110 2.499118 4.718430 4.534224 1.773728 37 H 9.061790 2.475841 4.855543 4.874939 1.772307 38 H 8.696779 4.038326 2.602118 3.469907 3.476143 39 H 10.547026 4.309733 4.531628 4.586280 3.548039 40 H 13.925695 4.478118 6.132917 4.635865 6.449542 41 H 13.025595 5.787439 6.596933 6.114252 5.567996 42 H 11.768243 4.908999 3.577182 2.545420 6.839455 43 H 6.624427 5.149970 4.681321 5.387647 5.914991 44 H 11.007268 6.968967 4.770271 5.190431 7.125860 45 H 4.580118 6.836559 5.939394 7.089121 6.680803 46 H 4.595369 5.573772 4.417200 5.955180 3.853186 47 H 2.673005 8.950171 7.712428 9.118766 8.180597 48 H 2.673250 8.046657 6.631876 8.289527 6.106285 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979976 4.813312 0.000000 39 H 3.160109 4.704808 2.417814 0.000000 40 H 4.958582 6.145958 6.051969 4.946065 0.000000 41 H 4.520977 6.285802 4.772440 2.497970 4.292602 42 H 6.427903 7.183831 4.527284 5.369706 4.667892 43 H 6.811897 5.585116 6.679980 8.355049 9.333338 44 H 7.265422 8.341872 3.684972 4.668811 7.108445 45 H 7.984110 6.705845 7.484081 9.328871 11.167673 46 H 5.550972 4.970055 4.332548 6.017781 9.468325 47 H 9.722223 8.513526 8.833321 10.767382 13.269065 48 H 7.862481 7.240327 6.401324 8.083099 11.894701 41 42 43 44 45 41 H 0.000000 42 H 6.243808 0.000000 43 H 10.483842 7.600777 0.000000 44 H 5.794004 4.164927 9.321552 0.000000 45 H 11.664738 9.218102 2.254603 10.136918 0.000000 46 H 8.489362 7.909439 4.778120 7.366605 4.288357 47 H 13.215238 11.089582 4.697718 11.287711 2.452659 48 H 10.532387 10.049608 6.327490 8.898009 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747194 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4851435360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3283 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2312 1787. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000592 -0.000002744 -0.000002061 2 9 0.000000370 -0.000002003 -0.000000440 3 9 -0.000000299 0.000001188 0.000000324 4 8 -0.000000296 0.000001309 0.000000496 5 7 0.000000024 -0.000000939 0.000002724 6 7 0.000000120 -0.000000132 -0.000001349 7 7 -0.000000429 0.000000125 0.000003405 8 7 0.000000056 -0.000000656 0.000004801 9 7 -0.000000280 0.000002155 -0.000000582 10 6 -0.000000040 0.000000049 0.000000278 11 6 0.000000097 -0.000000258 -0.000001369 12 6 0.000000106 -0.000001039 0.000001209 13 6 -0.000000160 0.000000357 0.000000133 14 6 -0.000000064 0.000000910 -0.000002465 15 6 0.000000124 -0.000001042 -0.000001383 16 6 0.000000170 -0.000000689 -0.000000033 17 6 -0.000000274 0.000001706 0.000000622 18 6 0.000000244 -0.000001095 -0.000001426 19 6 0.000000148 -0.000000425 0.000000041 20 6 -0.000000409 0.000002023 0.000000536 21 6 0.000000493 -0.000001790 0.000003505 22 6 0.000000549 -0.000002459 -0.000001753 23 6 -0.000000147 0.000000942 0.000000236 24 6 0.000000117 -0.000000399 -0.000001333 25 6 -0.000000270 0.000000367 0.000004574 26 6 0.000000362 -0.000001164 -0.000001580 27 6 -0.000000150 0.000001034 -0.000000856 28 6 0.000000166 -0.000000488 -0.000001470 29 6 -0.000000189 0.000001671 -0.000000548 30 6 -0.000000068 0.000000937 -0.000000954 31 6 -0.000000511 0.000001430 -0.000000620 32 1 0.000000310 -0.000001163 -0.000001780 33 1 0.000000152 -0.000001252 0.000001282 34 1 0.000000385 -0.000002159 0.000000859 35 1 -0.000000246 0.000001788 -0.000002148 36 1 -0.000000152 0.000001372 -0.000002422 37 1 0.000000012 0.000000611 -0.000003550 38 1 -0.000000287 0.000001378 0.000001588 39 1 -0.000000498 0.000002540 0.000000711 40 1 0.000000235 -0.000001294 -0.000000239 41 1 -0.000000618 0.000003073 0.000000780 42 1 0.000000360 -0.000002570 0.000003295 43 1 0.000000693 -0.000003293 -0.000002010 44 1 -0.000000416 0.000001099 0.000005409 45 1 0.000000480 -0.000002260 -0.000001992 46 1 -0.000000286 0.000001598 -0.000000573 47 1 0.000000242 -0.000001114 -0.000001654 48 1 -0.000000521 0.000002761 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005409 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000089 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 82 DE= 4.73D-11 DEPred=-1.23D-11 R=-3.83D+00 Trust test=-3.83D+00 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00126 0.00270 0.00323 0.00373 0.00561 Eigenvalues --- 0.00653 0.01010 0.01248 0.01525 0.01589 Eigenvalues --- 0.01831 0.01850 0.02043 0.02118 0.02132 Eigenvalues --- 0.02173 0.02186 0.02202 0.02217 0.02221 Eigenvalues --- 0.02229 0.02237 0.02247 0.02266 0.02279 Eigenvalues --- 0.02294 0.02306 0.02313 0.02331 0.02505 Eigenvalues --- 0.02534 0.02644 0.02911 0.02956 0.03945 Eigenvalues --- 0.04949 0.04960 0.05427 0.05581 0.05681 Eigenvalues --- 0.05725 0.05870 0.06360 0.06662 0.07312 Eigenvalues --- 0.07552 0.08202 0.08490 0.09366 0.12326 Eigenvalues --- 0.14577 0.14806 0.15272 0.15982 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16055 0.16083 0.16152 0.16730 0.16997 Eigenvalues --- 0.17779 0.19055 0.20666 0.21895 0.22159 Eigenvalues --- 0.22672 0.22895 0.23126 0.23866 0.24108 Eigenvalues --- 0.24139 0.24549 0.24865 0.24922 0.25038 Eigenvalues --- 0.25109 0.25869 0.26263 0.26789 0.27231 Eigenvalues --- 0.27711 0.28611 0.29548 0.30205 0.31265 Eigenvalues --- 0.32211 0.32539 0.33863 0.34571 0.34647 Eigenvalues --- 0.34739 0.34795 0.34900 0.34980 0.35186 Eigenvalues --- 0.35513 0.35527 0.35578 0.35618 0.35641 Eigenvalues --- 0.35697 0.35748 0.35798 0.36016 0.36220 Eigenvalues --- 0.36306 0.40649 0.42214 0.42701 0.42860 Eigenvalues --- 0.43289 0.43582 0.44891 0.46187 0.46517 Eigenvalues --- 0.46808 0.47100 0.47557 0.47988 0.48162 Eigenvalues --- 0.48311 0.49335 0.49815 0.50600 0.52206 Eigenvalues --- 0.52983 0.53598 0.55341 0.56405 0.61352 Eigenvalues --- 0.63706 0.66983 1.29832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.02809931D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26302360D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 -0.00000 0.00000 0.00000 0.00000 1.87554 A24 1.89761 -0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 -0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 0.00000 0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 0.00000 0.00000 0.00000 0.00000 2.13087 A43 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A46 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 -0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 -0.00000 0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 -0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A55 2.14383 0.00000 0.00000 -0.00000 -0.00000 2.14383 A56 2.21122 -0.00000 0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 -0.00000 0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 -0.00000 0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 -0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 -0.00000 0.00000 -0.00000 -0.00000 2.13127 A63 2.12227 -0.00000 0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 0.00000 0.00000 -0.00000 -0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10034 A75 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09935 A77 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0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000405 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-7.136392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747297 -1.743874 2.565059 2 9 0 -3.543904 -1.092359 1.743328 3 9 0 -7.012283 -1.094037 -1.394600 4 8 0 -0.864942 0.257786 -1.278736 5 7 0 -2.114303 2.041052 0.697226 6 7 0 1.541044 -1.028301 0.241962 7 7 0 -1.823921 2.732750 -0.429283 8 7 0 -3.466140 3.759462 0.714439 9 7 0 8.629780 0.991894 -1.645760 10 6 0 -1.554004 -0.222523 -0.148072 11 6 0 -0.891263 -1.574448 0.258626 12 6 0 -1.417082 0.803477 1.000040 13 6 0 -3.033847 -0.459037 -0.479761 14 6 0 -0.807076 -2.534124 -0.932201 15 6 0 0.474429 -1.400024 0.874067 16 6 0 -3.958613 -0.880194 0.471265 17 6 0 -3.520166 -0.263923 -1.771317 18 6 0 2.646789 -0.984834 1.067097 19 6 0 -5.295202 -1.101222 0.199484 20 6 0 -4.854853 -0.472629 -2.096959 21 6 0 -3.095911 2.667868 1.360311 22 6 0 2.403120 -1.339608 2.362625 23 6 0 -5.719303 -0.887638 -1.100476 24 6 0 3.942742 -0.568977 0.499855 25 6 0 -2.662254 3.750469 -0.374581 26 6 0 5.123739 -0.629202 1.248022 27 6 0 4.000734 -0.101122 -0.816898 28 6 0 6.329850 -0.228392 0.701855 29 6 0 5.202439 0.301330 -1.373835 30 6 0 6.374283 0.240284 -0.614986 31 6 0 7.622221 0.656029 -1.185696 32 1 0 -1.536922 -2.014352 1.022447 33 1 0 -0.359574 1.030070 1.142958 34 1 0 -1.830271 0.414715 1.928962 35 1 0 -0.148692 -2.126479 -1.698752 36 1 0 -1.794600 -2.698548 -1.367340 37 1 0 -0.410390 -3.498536 -0.607858 38 1 0 -1.055017 1.212069 -1.357900 39 1 0 -2.820831 0.052983 -2.534431 40 1 0 -5.976132 -1.427318 0.975033 41 1 0 -5.224495 -0.319220 -3.103396 42 1 0 -3.498373 2.302363 2.294175 43 1 0 3.089266 -1.380452 3.194717 44 1 0 -2.688752 4.508191 -1.144641 45 1 0 5.108288 -0.998774 2.266731 46 1 0 3.087335 -0.056611 -1.396338 47 1 0 7.239443 -0.279422 1.288846 48 1 0 5.237915 0.664207 -2.394531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417478 0.000000 3 F 8.735688 4.677205 0.000000 4 O 4.623928 4.258238 6.295287 0.000000 5 N 5.099335 3.599492 6.180187 2.940300 0.000000 6 N 2.557119 5.302348 8.708734 3.123350 4.794763 7 N 5.968031 4.723349 6.518836 2.786872 1.353436 8 N 7.173879 4.960324 6.370213 4.795906 2.186480 9 N 9.346067 12.807365 15.782532 9.530130 11.046521 10 C 3.869311 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077865 6.358524 2.391914 3.841879 12 C 3.690910 2.944493 6.375039 2.407375 1.452379 13 C 5.021830 2.367145 4.131356 2.419988 2.912268 14 C 3.907863 4.089910 6.386881 2.813929 5.029523 15 C 1.747038 4.122774 7.828878 3.029325 4.309734 16 C 5.222596 1.354674 3.584979 3.732064 3.462111 17 C 6.261441 3.611038 3.609139 2.750459 3.658286 18 C 2.535370 6.228445 9.968427 4.402192 5.653387 19 C 6.520793 2.334647 2.342973 4.864077 4.498861 20 C 7.398281 4.104931 2.352437 4.137920 4.651523 21 C 5.973702 3.806140 6.089288 4.213108 1.340199 22 C 1.716439 5.984293 10.140358 5.146981 5.882986 23 C 7.482392 3.586292 1.341978 4.990850 4.980460 24 C 3.982000 7.607235 11.130014 5.192375 6.598410 25 C 7.103121 5.358715 6.590328 4.030715 2.090725 26 C 4.704288 8.694129 12.429101 6.560149 7.734526 27 C 4.972033 8.028627 11.072766 4.900705 6.653958 28 C 6.077262 9.966049 13.533550 7.478246 8.743805 29 C 6.288564 9.389227 12.294182 6.068283 7.800683 30 C 6.761105 10.281440 13.475472 7.269612 8.776147 31 C 8.190988 11.675546 14.740253 8.497011 10.013171 32 H 2.769560 2.323299 6.055466 3.302970 4.109189 33 H 3.307914 3.873642 7.430314 2.591606 2.073604 34 H 3.421692 2.289600 6.338426 3.353478 2.059811 35 H 4.373701 4.944167 6.947469 2.524708 5.193520 36 H 4.778745 3.913587 5.458883 3.100327 5.179619 37 H 3.806111 4.597464 7.070047 3.842739 5.940841 38 H 5.232163 4.595928 6.388152 0.976243 2.456184 39 H 6.478041 4.487077 4.492565 2.333284 3.859430 40 H 6.916132 2.572589 2.607651 5.834665 5.198124 41 H 8.356034 5.187761 2.591624 4.761094 5.448752 42 H 5.871212 3.439425 6.122920 4.886813 2.129361 43 H 2.452216 6.796210 11.098880 6.191233 6.709790 44 H 8.040934 6.359073 7.080985 4.627117 3.131972 45 H 4.434233 8.668514 12.661858 7.058949 7.991853 46 H 4.900541 7.409696 10.152760 3.966506 5.986672 47 H 6.776526 10.823493 14.525019 8.518341 9.655423 48 H 7.110698 9.865482 12.416063 6.217318 8.093811 6 7 8 9 10 6 N 0.000000 7 N 5.091077 0.000000 8 N 6.943904 2.249249 0.000000 9 N 7.608867 10.667252 12.630964 0.000000 10 C 3.221913 2.980868 4.500711 10.364716 0.000000 11 C 2.492925 4.460383 5.940400 10.043060 1.559592 12 C 3.560984 2.435277 3.608054 10.391111 1.545828 13 C 4.666323 3.413791 4.405533 11.811221 1.534891 14 C 3.026522 5.387658 7.027892 10.099318 2.552696 15 C 1.294374 4.905196 6.494140 8.864567 2.558479 16 C 5.506428 4.291999 4.672052 12.901711 2.568707 17 C 5.500310 3.695720 4.729643 12.215319 2.549986 18 C 1.380365 6.003901 7.746006 6.860264 4.438965 19 C 6.836767 5.210036 5.218897 14.201802 3.858688 20 C 6.832776 4.716157 5.267169 13.571431 3.841396 21 C 6.034378 2.196545 1.321287 12.220359 3.606529 22 C 2.310260 6.499748 7.947657 7.763655 4.817708 23 C 7.384752 5.360196 5.474139 14.481925 4.324253 24 C 2.458788 6.709628 8.583296 5.385936 5.545634 25 C 6.394098 1.319677 1.353617 11.693403 4.130883 26 C 3.742612 7.898484 9.660803 4.826411 6.834231 27 C 2.833887 6.489043 8.544197 4.828019 5.596175 28 C 4.876886 8.748247 10.576605 3.505720 7.929538 29 C 4.217171 7.494914 9.563673 3.506777 6.886686 30 C 5.069898 8.570731 10.534985 2.591270 7.955497 31 C 6.469612 9.701265 11.670200 1.157428 9.276401 32 H 3.324956 4.972410 6.095382 10.932460 2.140340 33 H 2.942964 2.741418 4.157398 9.412061 2.159262 34 H 4.036586 3.306757 3.916436 11.069076 2.190084 35 H 2.797780 5.294342 7.174487 9.316041 2.829233 36 H 4.062770 5.511788 6.988114 11.061853 2.770415 37 H 3.260728 6.392095 7.985274 10.147210 3.500216 38 H 3.783959 1.940622 4.073980 9.691575 1.941836 39 H 5.282375 3.550581 4.970871 11.523358 2.715781 40 H 7.563369 6.043105 5.768072 15.035086 4.718910 41 H 7.580682 5.294270 5.856903 13.992307 4.713363 42 H 6.379705 3.225871 2.149358 12.819224 4.014996 43 H 3.352576 7.361468 8.691597 7.730171 5.837379 44 H 7.103984 2.100444 2.149676 11.862742 4.965931 45 H 4.101926 8.321556 9.928305 5.627722 7.128813 46 H 2.453410 5.730285 7.871838 5.646262 4.809129 47 H 5.841964 9.704109 11.456529 3.487290 8.910257 48 H 4.845877 7.616469 9.747147 3.488952 7.208539 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531710 3.904516 3.077205 0.000000 15 C 1.508080 2.906734 3.876378 2.488181 0.000000 16 C 3.152117 3.094144 1.391767 3.825884 4.481555 17 C 3.570612 3.639055 1.393805 3.635764 4.923979 18 C 3.676831 4.440451 5.910910 4.280967 2.220088 19 C 4.429686 4.394153 2.446938 4.845327 5.816613 20 C 4.740552 4.799804 2.435483 4.689448 6.171572 21 C 4.906263 2.534603 3.628670 6.128221 5.434289 22 C 3.915984 4.587309 6.197998 4.752696 2.437069 23 C 5.062493 5.077513 2.789383 5.183551 6.521018 24 C 4.943356 5.555316 7.045887 5.336044 3.586066 25 C 5.647309 3.482068 4.227185 6.576377 6.158367 26 C 6.168683 6.700478 8.340288 6.599748 4.727589 27 C 5.221022 5.785524 7.051744 5.389604 4.120841 28 C 7.358859 7.821038 9.440775 7.676084 5.973972 29 C 6.581541 7.050213 8.319491 6.659513 5.504703 30 C 7.539537 7.976896 9.435054 7.705186 6.302077 31 C 8.918548 9.300978 10.737481 9.016340 7.717572 32 H 1.092618 2.820465 2.629908 2.150229 2.108304 33 H 2.801473 1.090914 3.464447 4.148497 2.583258 34 H 2.761979 1.088466 2.830898 4.234245 3.117326 35 H 2.165059 4.180543 3.548299 1.089608 2.745071 36 H 2.173335 4.243959 2.709047 1.091597 3.443627 37 H 2.164289 4.701710 4.017149 1.092084 2.717123 38 H 3.225623 2.420313 2.734866 3.778446 3.760839 39 H 3.764695 3.876369 2.128194 3.649037 4.958611 40 H 5.137196 5.075629 3.422139 5.619760 6.451409 41 H 5.626339 5.709205 3.420812 5.397543 7.033213 42 H 5.096092 2.872841 3.941553 6.406574 5.613157 43 H 4.950038 5.467479 7.200229 5.791709 3.496165 44 H 6.496047 4.465614 5.023397 7.292465 6.999136 45 H 6.352835 6.887167 8.609814 6.897971 4.855221 46 H 4.568586 5.174181 6.202494 4.638958 3.713055 47 H 8.297399 8.728775 10.425964 8.646572 6.869731 48 H 7.043979 7.472047 8.564465 6.993543 6.134785 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633047 6.826978 0.000000 19 C 1.381734 2.781345 7.990089 0.000000 20 C 2.750478 1.389601 8.157710 2.421299 0.000000 21 C 3.758111 4.310740 6.812254 4.515577 4.990923 22 C 6.652816 7.302869 1.365150 8.000011 8.562577 23 C 2.360181 2.382279 8.642876 1.383971 1.382926 24 C 7.907534 7.806809 1.474515 9.258138 9.173353 25 C 4.882524 4.336153 7.258613 5.549854 5.060497 26 C 9.118962 9.163347 2.508882 10.482203 10.525480 27 C 8.100464 7.582964 2.482649 9.404662 8.955333 28 C 10.311668 10.155819 3.777638 11.668593 11.532155 29 C 9.419410 8.749934 3.760812 10.707146 10.112915 30 C 10.450079 9.974540 4.269019 11.774544 11.348920 31 C 11.799204 11.195626 5.702844 13.109786 12.561116 32 H 2.730331 3.847385 4.308752 3.954206 4.807938 33 H 4.129572 4.489628 3.619919 5.458294 5.741315 34 H 2.886436 4.124119 4.769236 4.158715 5.113073 35 H 4.558257 3.852430 4.094873 5.580415 5.004173 36 H 3.371918 3.011341 5.346891 4.154588 3.853856 37 H 4.539836 4.635414 4.297734 5.500937 5.579139 38 H 4.019238 2.902830 4.940684 5.075030 4.221749 39 H 3.346577 1.082517 6.628946 3.863806 2.145902 40 H 2.150235 3.863638 8.634758 1.082349 3.406733 41 H 3.833451 2.163846 8.932702 3.394930 1.083091 42 H 3.696416 4.807756 7.076327 4.381862 5.368675 43 H 7.572321 8.342225 2.208861 8.907788 9.588274 44 H 5.767009 4.884367 7.970766 6.329753 5.514297 45 H 9.243726 9.554897 2.738302 10.607385 10.889573 46 H 7.335640 6.621378 2.669118 8.596790 7.983877 47 H 11.243924 11.186332 4.651801 12.608704 12.560773 48 H 9.755721 8.829145 4.627757 10.990551 10.160950 21 22 23 24 25 21 C 0.000000 22 C 6.877778 0.000000 23 C 5.057596 8.841443 0.000000 24 C 7.794882 2.536577 9.798863 0.000000 25 C 2.090439 7.684999 5.602188 7.940292 0.000000 26 C 8.856970 3.024696 11.097468 1.399334 9.079430 27 C 7.922746 3.767702 9.755928 1.398602 7.708814 28 C 9.882654 4.405924 12.201029 2.419729 9.891815 29 C 9.051998 4.948737 10.989669 2.419707 8.645720 30 C 9.973942 5.208873 12.155769 2.794667 9.697329 31 C 11.198571 6.619076 13.430801 4.228509 10.770511 32 H 4.946491 4.216075 4.823753 5.691127 6.037485 33 H 3.196429 3.838677 6.118602 4.634702 3.873736 34 H 2.646111 4.602968 5.098842 6.028074 4.138329 35 H 6.405445 4.860627 5.737976 4.898930 6.527630 36 H 6.158888 5.777562 4.330577 6.398327 6.582417 37 H 7.007870 4.626076 5.936667 5.362751 7.594299 38 H 3.697738 5.684371 5.121581 5.621475 3.161266 39 H 4.699181 7.294528 3.367809 7.439062 4.285032 40 H 5.021421 8.493820 2.159850 9.967277 6.293864 41 H 5.777391 9.439232 2.140006 9.853123 5.529365 42 H 1.080588 6.935147 5.160649 8.175230 3.149343 43 H 7.616452 1.079278 9.812361 2.940952 8.493894 44 H 3.134861 8.510279 6.188793 8.512270 1.080665 45 H 9.031873 2.728240 11.339628 2.159879 9.482256 46 H 7.297563 4.030389 8.850707 2.142379 6.971056 47 H 10.747612 5.066262 13.191205 3.402145 10.818994 48 H 9.357678 5.889131 11.141967 3.402305 8.718824 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420775 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140787 8.073323 7.518214 8.387594 33 H 5.729830 4.912526 6.821048 6.148277 7.004210 34 H 7.064821 6.465791 8.276893 7.770479 8.591670 35 H 6.222849 4.700795 7.164996 5.885102 7.023199 36 H 7.680217 6.374598 8.740134 7.613007 8.713979 37 H 6.504149 5.571726 7.605263 6.821257 7.746652 38 H 6.954001 5.251454 7.800884 6.323406 7.529329 39 H 8.825447 7.036150 9.710185 8.110581 9.395183 40 H 11.131876 10.222899 12.367266 11.552743 12.563511 41 H 11.230177 9.506865 12.165159 10.587607 11.875895 42 H 9.166751 8.467120 10.272983 9.652076 10.496891 43 H 2.914289 4.308192 4.247704 5.307124 5.285070 44 H 9.651563 8.130339 10.352776 8.945453 10.031659 45 H 1.083785 3.397238 2.129446 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792688 0.000000 33 H 8.322956 3.266370 0.000000 34 H 9.955347 2.609251 1.777473 0.000000 35 H 8.269986 3.056907 4.252481 4.737688 0.000000 36 H 9.998135 2.499121 4.718421 4.534235 1.773728 37 H 9.061851 2.475837 4.855534 4.874941 1.772308 38 H 8.696741 4.038326 2.602125 3.469907 3.476134 39 H 10.547041 4.309719 4.531630 4.586277 3.548062 40 H 13.925670 4.478107 6.132918 4.635864 6.449575 41 H 13.025620 5.787422 6.596936 6.114250 5.568033 42 H 11.768073 4.909034 3.577162 2.545420 6.839480 43 H 6.624422 5.149971 4.681328 5.387634 5.914978 44 H 11.007135 6.968971 4.770274 5.190431 7.125855 45 H 4.580119 6.836553 5.939410 7.089121 6.680765 46 H 4.595369 5.573780 4.417022 5.955050 3.853268 47 H 2.673004 8.950170 7.712400 9.118733 8.180581 48 H 2.673249 8.046666 6.631709 8.289396 6.106355 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979949 4.813305 0.000000 39 H 3.160091 4.704805 2.417809 0.000000 40 H 4.958623 6.145972 6.051968 4.946065 0.000000 41 H 4.520981 6.285807 4.772436 2.497971 4.292601 42 H 6.427958 7.183861 4.527293 5.369749 4.667971 43 H 6.811894 5.585109 6.680013 8.355065 9.333308 44 H 7.265411 8.341867 3.684969 4.668816 7.108457 45 H 7.984083 6.705810 7.484124 9.328895 11.167655 46 H 5.551033 4.970174 4.332448 6.017781 9.468299 47 H 9.722214 8.513526 8.833339 10.767407 13.269046 48 H 7.862539 7.240440 6.401230 8.083102 11.894675 41 42 43 44 45 41 H 0.000000 42 H 6.243874 0.000000 43 H 10.483848 7.600730 0.000000 44 H 5.794015 4.164927 9.321569 0.000000 45 H 11.664753 9.218073 2.254615 10.136961 0.000000 46 H 8.489377 7.909248 4.778111 7.366407 4.288356 47 H 13.215261 11.089500 4.697721 11.287700 2.452661 48 H 10.532409 10.049390 6.327481 8.897780 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747182 0.0627371 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4861947650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 0.000002 0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1453 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3159 599. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000518 -0.000002845 -0.000001829 2 9 0.000000380 -0.000002044 -0.000000184 3 9 -0.000000361 0.000001184 0.000000220 4 8 -0.000000164 0.000001284 0.000000516 5 7 0.000000166 -0.000000549 0.000002594 6 7 -0.000000430 -0.000000406 -0.000001016 7 7 -0.000000365 0.000000535 0.000003685 8 7 0.000000109 -0.000001127 0.000004756 9 7 -0.000000698 0.000001916 -0.000000458 10 6 0.000000017 -0.000000060 0.000000205 11 6 0.000000289 -0.000000367 -0.000001370 12 6 0.000000249 -0.000001239 0.000001122 13 6 -0.000000118 0.000000238 0.000000277 14 6 -0.000000178 0.000000942 -0.000002373 15 6 0.000000479 -0.000000654 -0.000001888 16 6 0.000000458 -0.000000564 -0.000000204 17 6 -0.000000468 0.000001771 0.000000328 18 6 0.000000757 -0.000001022 -0.000001214 19 6 -0.000000421 -0.000000489 -0.000000377 20 6 -0.000000333 0.000002027 0.000000482 21 6 -0.000000108 -0.000001474 0.000003410 22 6 0.000000412 -0.000002356 -0.000002033 23 6 0.000000070 0.000000877 0.000000749 24 6 0.000000043 -0.000000440 -0.000001235 25 6 -0.000000007 0.000000118 0.000004461 26 6 0.000000220 -0.000001074 -0.000001747 27 6 -0.000000122 0.000001050 -0.000000860 28 6 -0.000000052 -0.000000483 -0.000001545 29 6 -0.000000374 0.000001568 -0.000000545 30 6 -0.000000198 0.000000782 -0.000000793 31 6 0.000000274 0.000001820 -0.000000902 32 1 0.000000358 -0.000001197 -0.000001664 33 1 0.000000220 -0.000001288 0.000001216 34 1 0.000000303 -0.000002134 0.000000969 35 1 -0.000000262 0.000001770 -0.000002137 36 1 -0.000000233 0.000001347 -0.000002461 37 1 0.000000039 0.000000557 -0.000003612 38 1 -0.000000348 0.000001509 0.000001541 39 1 -0.000000514 0.000002592 0.000000701 40 1 0.000000346 -0.000001295 -0.000000164 41 1 -0.000000566 0.000003081 0.000000802 42 1 0.000000318 -0.000002605 0.000003362 43 1 0.000000729 -0.000003308 -0.000001959 44 1 -0.000000494 0.000001123 0.000005524 45 1 0.000000518 -0.000002267 -0.000001857 46 1 -0.000000251 0.000001577 -0.000000639 47 1 0.000000299 -0.000001122 -0.000001555 48 1 -0.000000506 0.000002739 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005524 RMS 0.000001485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000085 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 83 DE= -2.00D-11 DEPred=-7.14D-11 R= 2.80D-01 Trust test= 2.80D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00117 0.00262 0.00300 0.00352 0.00548 Eigenvalues --- 0.00697 0.01011 0.01281 0.01531 0.01588 Eigenvalues --- 0.01826 0.01838 0.02041 0.02116 0.02126 Eigenvalues --- 0.02173 0.02186 0.02199 0.02216 0.02222 Eigenvalues --- 0.02230 0.02237 0.02243 0.02266 0.02278 Eigenvalues --- 0.02291 0.02305 0.02313 0.02330 0.02509 Eigenvalues --- 0.02534 0.02642 0.02904 0.02982 0.03942 Eigenvalues --- 0.04935 0.05000 0.05432 0.05587 0.05684 Eigenvalues --- 0.05728 0.05873 0.06367 0.06684 0.07327 Eigenvalues --- 0.07547 0.08178 0.08509 0.09363 0.12521 Eigenvalues --- 0.14692 0.14961 0.15219 0.15981 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16016 Eigenvalues --- 0.16058 0.16090 0.16163 0.16715 0.16977 Eigenvalues --- 0.17812 0.19001 0.20683 0.21948 0.22135 Eigenvalues --- 0.22712 0.22847 0.23169 0.23883 0.24100 Eigenvalues --- 0.24150 0.24546 0.24854 0.24915 0.25046 Eigenvalues --- 0.25108 0.25871 0.26236 0.26807 0.27253 Eigenvalues --- 0.27808 0.28654 0.29546 0.30224 0.31369 Eigenvalues --- 0.32216 0.32597 0.34106 0.34572 0.34677 Eigenvalues --- 0.34750 0.34793 0.34947 0.35008 0.35165 Eigenvalues --- 0.35515 0.35537 0.35597 0.35626 0.35681 Eigenvalues --- 0.35704 0.35752 0.35801 0.36032 0.36234 Eigenvalues --- 0.36380 0.40807 0.42228 0.42807 0.42902 Eigenvalues --- 0.43287 0.43639 0.44882 0.46062 0.46509 Eigenvalues --- 0.46866 0.47098 0.47602 0.48040 0.48187 Eigenvalues --- 0.48428 0.49475 0.49748 0.50705 0.52243 Eigenvalues --- 0.53000 0.53785 0.55390 0.56401 0.61413 Eigenvalues --- 0.63788 0.67067 1.30265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-8.67597820D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60383 0.39617 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 0.00000 -0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 0.00000 2.92119 R18 2.90052 0.00000 -0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 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-3.13974 D115 3.14047 0.00000 0.00000 -0.00000 0.00000 3.14047 D116 0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 -0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 -0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.464807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747299 -1.743865 2.565058 2 9 0 -3.543908 -1.092369 1.743321 3 9 0 -7.012277 -1.094034 -1.394617 4 8 0 -0.864940 0.257799 -1.278726 5 7 0 -2.114314 2.041050 0.697242 6 7 0 1.541048 -1.028298 0.241960 7 7 0 -1.823925 2.732759 -0.429258 8 7 0 -3.466165 3.759450 0.714453 9 7 0 8.629788 0.991866 -1.645776 10 6 0 -1.554004 -0.222518 -0.148067 11 6 0 -0.891260 -1.574443 0.258626 12 6 0 -1.417089 0.803476 1.000051 13 6 0 -3.033845 -0.459034 -0.479762 14 6 0 -0.807075 -2.534116 -0.932204 15 6 0 0.474432 -1.400018 0.874066 16 6 0 -3.958614 -0.880198 0.471258 17 6 0 -3.520161 -0.263912 -1.771318 18 6 0 2.646793 -0.984829 1.067095 19 6 0 -5.295202 -1.101227 0.199473 20 6 0 -4.854847 -0.472618 -2.096965 21 6 0 -3.095934 2.667853 1.360321 22 6 0 2.403123 -1.339599 2.362625 23 6 0 -5.719299 -0.887635 -1.100488 24 6 0 3.942747 -0.568978 0.499851 25 6 0 -2.662266 3.750472 -0.374558 26 6 0 5.123737 -0.629164 1.248031 27 6 0 4.000745 -0.101166 -0.816916 28 6 0 6.329849 -0.228361 0.701862 29 6 0 5.202452 0.301279 -1.373856 30 6 0 6.374290 0.240271 -0.614995 31 6 0 7.622229 0.656008 -1.185709 32 1 0 -1.536917 -2.014351 1.022447 33 1 0 -0.359583 1.030072 1.142974 34 1 0 -1.830280 0.414708 1.928970 35 1 0 -0.148695 -2.126467 -1.698757 36 1 0 -1.794600 -2.698542 -1.367340 37 1 0 -0.410384 -3.498527 -0.607866 38 1 0 -1.055015 1.212083 -1.357884 39 1 0 -2.820824 0.053001 -2.534428 40 1 0 -5.976133 -1.427329 0.975017 41 1 0 -5.224485 -0.319203 -3.103403 42 1 0 -3.498404 2.302339 2.294178 43 1 0 3.089268 -1.380444 3.194717 44 1 0 -2.688762 4.508201 -1.144612 45 1 0 5.108281 -0.998699 2.266754 46 1 0 3.087351 -0.056683 -1.396367 47 1 0 7.239437 -0.279362 1.288863 48 1 0 5.237933 0.664121 -2.394564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417483 0.000000 3 F 8.735693 4.677205 0.000000 4 O 4.623922 4.258239 6.295287 0.000000 5 N 5.099329 3.599492 6.180184 2.940301 0.000000 6 N 2.557119 5.302355 8.708736 3.123349 4.794773 7 N 5.968022 4.723352 6.518839 2.786875 1.353436 8 N 7.173875 4.960319 6.370196 4.795903 2.186479 9 N 9.346068 12.807377 15.782531 9.530134 11.046549 10 C 3.869307 2.879880 5.666231 1.408511 2.480370 11 C 2.834292 3.077866 6.358526 2.391915 3.841879 12 C 3.690904 2.944493 6.375038 2.407375 1.452379 13 C 5.021830 2.367145 4.131357 2.419988 2.912267 14 C 3.907867 4.089905 6.386877 2.813933 5.029524 15 C 1.747038 4.122780 7.828880 3.029322 4.309736 16 C 5.222599 1.354674 3.584979 3.732063 3.462109 17 C 6.261440 3.611038 3.609139 2.750459 3.658284 18 C 2.535371 6.228453 9.968430 4.402189 5.653395 19 C 6.520798 2.334647 2.342973 4.864077 4.498858 20 C 7.398282 4.104931 2.352437 4.137920 4.651520 21 C 5.973700 3.806132 6.089271 4.213106 1.340199 22 C 1.716439 5.984299 10.140361 5.146975 5.882986 23 C 7.482396 3.586292 1.341979 4.990850 4.980456 24 C 3.982000 7.607244 11.130015 5.192374 6.598423 25 C 7.103113 5.358714 6.590323 4.030715 2.090724 26 C 4.704288 8.694133 12.429101 6.560142 7.734520 27 C 4.972034 8.028642 11.072768 4.900716 6.654000 28 C 6.077263 9.966054 13.533549 7.478240 8.743806 29 C 6.288565 9.389242 12.294183 6.068294 7.800726 30 C 6.761106 10.281451 13.475472 7.269614 8.776170 31 C 8.190989 11.675558 14.740253 8.497015 10.013197 32 H 2.769558 2.323300 6.055473 3.302971 4.109188 33 H 3.307905 3.873642 7.430312 2.591606 2.073605 34 H 3.421689 2.289600 6.338425 3.353478 2.059811 35 H 4.373706 4.944162 6.947459 2.524710 5.193522 36 H 4.778746 3.913577 5.458878 3.100335 5.179619 37 H 3.806116 4.597462 7.070047 3.842742 5.940842 38 H 5.232154 4.595929 6.388153 0.976243 2.456185 39 H 6.478039 4.487078 4.492565 2.333284 3.859428 40 H 6.916138 2.572587 2.607652 5.834664 5.198121 41 H 8.356035 5.187761 2.591623 4.761094 5.448749 42 H 5.871213 3.439412 6.122896 4.886810 2.129362 43 H 2.452216 6.796217 11.098884 6.191227 6.709789 44 H 8.040926 6.359073 7.080983 4.627118 3.131972 45 H 4.434233 8.668514 12.661859 7.058937 7.991829 46 H 4.900542 7.409716 10.152763 3.966528 5.986736 47 H 6.776526 10.823495 14.525017 8.518332 9.655412 48 H 7.110699 9.865500 12.416064 6.217335 8.093870 6 7 8 9 10 6 N 0.000000 7 N 5.091084 0.000000 8 N 6.943915 2.249248 0.000000 9 N 7.608867 10.667275 12.631004 0.000000 10 C 3.221917 2.980871 4.500708 10.364723 0.000000 11 C 2.492925 4.460386 5.940398 10.043060 1.559592 12 C 3.560994 2.435276 3.608054 10.391133 1.545828 13 C 4.666325 3.413796 4.405526 11.811225 1.534891 14 C 3.026521 5.387663 7.027888 10.099313 2.552696 15 C 1.294373 4.905196 6.494143 8.864567 2.558479 16 C 5.506431 4.292002 4.672042 12.901718 2.568707 17 C 5.500310 3.695724 4.729631 12.215318 2.549987 18 C 1.380366 6.003903 7.746017 6.860264 4.438967 19 C 6.836771 5.210040 5.218885 14.201807 3.858688 20 C 6.832775 4.716161 5.267154 13.571428 3.841395 21 C 6.034390 2.196545 1.321286 12.220397 3.606526 22 C 2.310260 6.499742 7.947660 7.763657 4.817706 23 C 7.384753 5.360200 5.474123 14.481925 4.324253 24 C 2.458788 6.709636 8.583315 5.385936 5.545638 25 C 6.394106 1.319677 1.353617 11.693434 4.130883 26 C 3.742613 7.898471 9.660800 4.826412 6.834228 27 C 2.833885 6.489083 8.544249 4.828019 5.596188 28 C 4.876887 8.748240 10.576610 3.505720 7.929537 29 C 4.217170 7.494955 9.563728 3.506777 6.886699 30 C 5.069898 8.570748 10.535018 2.591270 7.955504 31 C 6.469613 9.701285 11.670237 1.157428 9.276409 32 H 3.324955 4.972411 6.095378 10.932458 2.140340 33 H 2.942977 2.741415 4.157401 9.412087 2.159262 34 H 4.036597 3.306757 3.916436 11.069099 2.190084 35 H 2.797782 5.294346 7.174483 9.316038 2.829232 36 H 4.062771 5.511795 6.988107 11.061849 2.770416 37 H 3.260724 6.392099 7.985271 10.147197 3.500217 38 H 3.783960 1.940625 4.073978 9.691584 1.941836 39 H 5.282373 3.550585 4.970861 11.523354 2.715781 40 H 7.563373 6.043108 5.768059 15.035092 4.718910 41 H 7.580680 5.294274 5.856887 13.992301 4.713363 42 H 6.379719 3.225871 2.149358 12.819268 4.014991 43 H 3.352576 7.361461 8.691600 7.730174 5.837377 44 H 7.103992 2.100444 2.149676 11.862772 4.965932 45 H 4.101929 8.321524 9.928280 5.627722 7.128805 46 H 2.453407 5.730351 7.871912 5.646261 4.809151 47 H 5.841965 9.704089 11.456520 3.487292 8.910253 48 H 4.845875 7.616530 9.747223 3.488952 7.208557 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904516 3.077202 0.000000 15 C 1.508080 2.906736 3.876378 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825879 4.481558 17 C 3.570614 3.639054 1.393805 3.635763 4.923979 18 C 3.676831 4.440458 5.910912 4.280969 2.220089 19 C 4.429688 4.394152 2.446938 4.845322 5.816617 20 C 4.740553 4.799802 2.435483 4.689446 6.171573 21 C 4.906261 2.534603 3.628661 6.128216 5.434293 22 C 3.915983 4.587309 6.197998 4.752698 2.437069 23 C 5.062494 5.077512 2.789383 5.183547 6.521020 24 C 4.943356 5.555328 7.045890 5.336043 3.586066 25 C 5.647309 3.482068 4.227184 6.576378 6.158367 26 C 6.168685 6.700475 8.340286 6.599758 4.727590 27 C 5.221020 5.785558 7.051752 5.389589 4.120840 28 C 7.358860 7.821040 9.440774 7.676091 5.973973 29 C 6.581539 7.050246 8.319500 6.659500 5.504702 30 C 7.539537 7.976914 9.435058 7.705183 6.302077 31 C 8.918549 9.300998 10.737485 9.016336 7.717572 32 H 1.092618 2.820463 2.629912 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148500 2.583260 34 H 2.761979 1.088466 2.830898 4.234245 3.117331 35 H 2.165059 4.180545 3.548292 1.089608 2.745074 36 H 2.173335 4.243959 2.709044 1.091597 3.443628 37 H 2.164290 4.701711 4.017148 1.092084 2.717124 38 H 3.225623 2.420313 2.734867 3.778450 3.760835 39 H 3.764697 3.876368 2.128195 3.649038 4.958610 40 H 5.137197 5.075628 3.422139 5.619754 6.451413 41 H 5.626340 5.709204 3.420811 5.397542 7.033213 42 H 5.096088 2.872843 3.941540 6.406566 5.613163 43 H 4.950038 5.467479 7.200230 5.791712 3.496165 44 H 6.496048 4.465614 5.023398 7.292468 6.999136 45 H 6.352839 6.887150 8.609809 6.897991 4.855224 46 H 4.568583 5.174232 6.202507 4.638931 3.713053 47 H 8.297401 8.728769 10.425960 8.646584 6.869732 48 H 7.043976 7.472092 8.564477 6.993521 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633051 6.826978 0.000000 19 C 1.381734 2.781346 7.990094 0.000000 20 C 2.750478 1.389601 8.157710 2.421299 0.000000 21 C 3.758100 4.310728 6.812267 4.515563 4.990908 22 C 6.652820 7.302868 1.365150 8.000016 8.562577 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907539 7.806809 1.474515 9.258143 9.173352 25 C 4.882522 4.336150 7.258619 5.549850 5.060492 26 C 9.118963 9.163343 2.508882 10.482205 10.525476 27 C 8.100474 7.582967 2.482649 9.404669 8.955334 28 C 10.311670 10.155815 3.777637 11.668595 11.532152 29 C 9.419419 8.749937 3.760813 10.707153 10.112916 30 C 10.450086 9.974539 4.269020 11.774549 11.348919 31 C 11.799211 11.195626 5.702844 13.109791 12.561114 32 H 2.730335 3.847391 4.308751 3.954212 4.807945 33 H 4.129571 4.489627 3.619928 5.458294 5.741314 34 H 2.886436 4.124119 4.769246 4.158714 5.113072 35 H 4.558249 3.852423 4.094878 5.580406 5.004164 36 H 3.371909 3.011342 5.346893 4.154580 3.853855 37 H 4.539834 4.635415 4.297733 5.500936 5.579139 38 H 4.019239 2.902832 4.940681 5.075032 4.221751 39 H 3.346577 1.082517 6.628944 3.863807 2.145902 40 H 2.150235 3.863638 8.634763 1.082349 3.406734 41 H 3.833451 2.163846 8.932700 3.394930 1.083091 42 H 3.696400 4.807741 7.076344 4.381841 5.368655 43 H 7.572325 8.342224 2.208861 8.907794 9.588275 44 H 5.767009 4.884367 7.970770 6.329752 5.514295 45 H 9.243724 9.554892 2.738302 10.607386 10.889570 46 H 7.335654 6.621386 2.669118 8.596800 7.983881 47 H 11.243924 11.186326 4.651800 12.608704 12.560768 48 H 9.755733 8.829150 4.627757 10.990560 10.160952 21 22 23 24 25 21 C 0.000000 22 C 6.877784 0.000000 23 C 5.057580 8.841445 0.000000 24 C 7.794902 2.536577 9.798864 0.000000 25 C 2.090439 7.684996 5.602183 7.940304 0.000000 26 C 8.856971 3.024695 11.097467 1.399334 9.079420 27 C 7.922795 3.767704 9.755931 1.398602 7.708859 28 C 9.882662 4.405924 12.201028 2.419729 9.891812 29 C 9.052050 4.948739 10.989672 2.419707 8.645769 30 C 9.973974 5.208874 12.155770 2.794668 9.697354 31 C 11.198607 6.619077 13.430802 4.228509 10.770539 32 H 4.946486 4.216074 4.823760 5.691126 6.037484 33 H 3.196433 3.838676 6.118601 4.634717 3.873736 34 H 2.646112 4.602972 5.098841 6.028088 4.138329 35 H 6.405441 4.860633 5.737966 4.898933 6.527630 36 H 6.158880 5.777564 4.330572 6.398327 6.582419 37 H 7.007866 4.626079 5.936666 5.362746 7.594300 38 H 3.697736 5.684363 5.121583 5.621474 3.161266 39 H 4.699171 7.294524 3.367809 7.439059 4.285029 40 H 5.021406 8.493826 2.159850 9.967282 6.293861 41 H 5.777375 9.439231 2.140006 9.853120 5.529359 42 H 1.080589 6.935158 5.160626 8.175255 3.149344 43 H 7.616459 1.079278 9.812364 2.940953 8.493890 44 H 3.134861 8.510274 6.188792 8.512280 1.080665 45 H 9.031854 2.728239 11.339627 2.159879 9.482224 46 H 7.297632 4.030392 8.850712 2.142379 6.971128 47 H 10.747608 5.066261 13.191203 3.402144 10.818977 48 H 9.357748 5.889133 11.141971 3.402305 8.718895 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140784 8.073323 7.518211 8.387593 33 H 5.729826 4.912568 6.821051 6.148317 7.004233 34 H 7.064821 6.465823 8.276898 7.770511 8.591690 35 H 6.222862 4.700781 7.165006 5.885090 7.023198 36 H 7.680227 6.374587 8.740141 7.612996 8.713977 37 H 6.504160 5.571699 7.605269 6.821231 7.746642 38 H 6.953989 5.251474 7.800875 6.323426 7.529334 39 H 8.825441 7.036151 9.710178 8.110581 9.395180 40 H 11.131879 10.222907 12.367269 11.552751 12.563517 41 H 11.230172 9.506863 12.165153 10.587604 11.875890 42 H 9.166758 8.467171 10.272998 9.652130 10.496928 43 H 2.914288 4.308195 4.247704 5.307127 5.285072 44 H 9.651550 8.130384 10.352770 8.945502 10.031681 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322980 3.266367 0.000000 34 H 9.955369 2.609247 1.777474 0.000000 35 H 8.269984 3.056907 4.252487 4.737689 0.000000 36 H 9.998133 2.499120 4.718423 4.534232 1.773728 37 H 9.061839 2.475839 4.855537 4.874941 1.772307 38 H 8.696748 4.038326 2.602123 3.469906 3.476137 39 H 10.547038 4.309724 4.531630 4.586277 3.548056 40 H 13.925677 4.478112 6.132917 4.635863 6.449566 41 H 13.025615 5.787429 6.596934 6.114249 5.568024 42 H 11.768113 4.909027 3.577168 2.545421 6.839474 43 H 6.624424 5.149969 4.681326 5.387637 5.914984 44 H 11.007162 6.968972 4.770273 5.190432 7.125857 45 H 4.580119 6.836556 5.939388 7.089108 6.680788 46 H 4.595369 5.573776 4.417085 5.955096 3.853238 47 H 2.673004 8.950170 7.712393 9.118730 8.180597 48 H 2.673250 8.046662 6.631763 8.289438 6.106332 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979957 4.813307 0.000000 39 H 3.160098 4.704808 2.417811 0.000000 40 H 4.958613 6.145970 6.051969 4.946065 0.000000 41 H 4.520983 6.285808 4.772437 2.497970 4.292602 42 H 6.427944 7.183855 4.527291 5.369737 4.667949 43 H 6.811895 5.585112 6.680004 8.355062 9.333314 44 H 7.265416 8.341870 3.684970 4.668815 7.108456 45 H 7.984102 6.705837 7.484102 9.328887 11.167656 46 H 5.551010 4.970129 4.332487 6.017786 9.468309 47 H 9.722226 8.513540 8.833324 10.767399 13.269047 48 H 7.862520 7.240402 6.401263 8.083105 11.894685 41 42 43 44 45 41 H 0.000000 42 H 6.243854 0.000000 43 H 10.483847 7.600743 0.000000 44 H 5.794012 4.164927 9.321564 0.000000 45 H 11.664749 9.218061 2.254608 10.136925 0.000000 46 H 8.489377 7.909316 4.778116 7.366480 4.288357 47 H 13.215255 11.089503 4.697719 11.287679 2.452660 48 H 10.532406 10.049460 6.327486 8.897855 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747184 0.0627370 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4858383994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 824. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3500 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2723 1530. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002705 -0.000001791 2 9 0.000000409 -0.000002030 -0.000000324 3 9 -0.000000219 0.000001183 0.000000298 4 8 -0.000000171 0.000001313 0.000000555 5 7 0.000000140 -0.000000855 0.000002712 6 7 -0.000000007 -0.000000178 -0.000001257 7 7 -0.000000163 0.000000405 0.000003316 8 7 0.000000097 -0.000001076 0.000004784 9 7 -0.000000251 0.000002110 -0.000000626 10 6 -0.000000033 0.000000089 0.000000076 11 6 0.000000112 -0.000000399 -0.000001413 12 6 0.000000175 -0.000001214 0.000001253 13 6 -0.000000087 0.000000321 0.000000322 14 6 -0.000000113 0.000000950 -0.000002412 15 6 0.000000339 -0.000000926 -0.000001648 16 6 0.000000139 -0.000000649 -0.000000158 17 6 -0.000000388 0.000001723 0.000000432 18 6 0.000000313 -0.000001055 -0.000001400 19 6 0.000000049 -0.000000451 -0.000000069 20 6 -0.000000359 0.000002030 0.000000532 21 6 -0.000000056 -0.000001434 0.000003560 22 6 0.000000494 -0.000002466 -0.000001891 23 6 -0.000000199 0.000000906 0.000000381 24 6 0.000000067 -0.000000410 -0.000001294 25 6 -0.000000269 0.000000320 0.000004643 26 6 0.000000333 -0.000001132 -0.000001577 27 6 -0.000000100 0.000001059 -0.000000912 28 6 0.000000184 -0.000000461 -0.000001625 29 6 -0.000000178 0.000001657 -0.000000506 30 6 -0.000000018 0.000000906 -0.000000956 31 6 -0.000000646 0.000001434 -0.000000521 32 1 0.000000267 -0.000001153 -0.000001728 33 1 0.000000202 -0.000001257 0.000001236 34 1 0.000000353 -0.000002131 0.000000929 35 1 -0.000000248 0.000001787 -0.000002150 36 1 -0.000000176 0.000001366 -0.000002427 37 1 0.000000021 0.000000609 -0.000003557 38 1 -0.000000357 0.000001378 0.000001594 39 1 -0.000000511 0.000002562 0.000000707 40 1 0.000000268 -0.000001293 -0.000000226 41 1 -0.000000597 0.000003072 0.000000789 42 1 0.000000397 -0.000002609 0.000003250 43 1 0.000000698 -0.000003317 -0.000001982 44 1 -0.000000411 0.000001068 0.000005455 45 1 0.000000497 -0.000002277 -0.000001970 46 1 -0.000000274 0.000001620 -0.000000564 47 1 0.000000236 -0.000001153 -0.000001630 48 1 -0.000000535 0.000002759 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005455 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000051 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 84 DE= -2.64D-11 DEPred=-2.46D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00127 0.00284 0.00313 0.00410 0.00523 Eigenvalues --- 0.00661 0.01013 0.01272 0.01530 0.01587 Eigenvalues --- 0.01829 0.01841 0.02041 0.02117 0.02129 Eigenvalues --- 0.02173 0.02186 0.02199 0.02216 0.02221 Eigenvalues --- 0.02230 0.02237 0.02244 0.02266 0.02277 Eigenvalues --- 0.02288 0.02304 0.02313 0.02329 0.02516 Eigenvalues --- 0.02534 0.02637 0.02895 0.02964 0.03934 Eigenvalues --- 0.04936 0.05002 0.05421 0.05584 0.05681 Eigenvalues --- 0.05721 0.05882 0.06378 0.06679 0.07312 Eigenvalues --- 0.07541 0.08168 0.08497 0.09370 0.12416 Eigenvalues --- 0.14600 0.14872 0.15237 0.15981 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16016 Eigenvalues --- 0.16049 0.16086 0.16158 0.16710 0.16963 Eigenvalues --- 0.17780 0.19126 0.20791 0.21930 0.22080 Eigenvalues --- 0.22682 0.22855 0.23106 0.23840 0.24080 Eigenvalues --- 0.24127 0.24545 0.24859 0.24919 0.25040 Eigenvalues --- 0.25117 0.25869 0.26257 0.26782 0.27266 Eigenvalues --- 0.27758 0.28651 0.29544 0.30125 0.31379 Eigenvalues --- 0.32232 0.32574 0.33942 0.34570 0.34656 Eigenvalues --- 0.34716 0.34796 0.34903 0.34979 0.35159 Eigenvalues --- 0.35514 0.35531 0.35587 0.35624 0.35664 Eigenvalues --- 0.35691 0.35745 0.35798 0.36012 0.36235 Eigenvalues --- 0.36323 0.40655 0.42238 0.42791 0.42868 Eigenvalues --- 0.43288 0.43523 0.44795 0.46029 0.46424 Eigenvalues --- 0.46806 0.47101 0.47578 0.48035 0.48153 Eigenvalues --- 0.48390 0.49485 0.49724 0.50682 0.52279 Eigenvalues --- 0.53016 0.53740 0.55318 0.56419 0.61337 Eigenvalues --- 0.63662 0.66976 1.29935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.98815057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38430 0.61570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 -0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 -0.00000 0.00000 -0.00000 2.74460 R9 2.53261 0.00000 -0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 -0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 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2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 -0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 -0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 0.00000 2.61415 R44 2.04806 0.00000 -0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 0.00000 0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 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0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13980 0.00000 -0.00000 0.00000 0.00000 -3.13980 D81 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D82 -3.14096 0.00000 -0.00000 0.00000 0.00000 -3.14096 D83 3.13258 -0.00000 -0.00000 0.00000 0.00000 3.13258 D84 -0.00782 -0.00000 -0.00000 0.00000 0.00000 -0.00782 D85 0.00187 -0.00000 -0.00000 0.00000 0.00000 0.00187 D86 -3.13368 -0.00000 0.00000 -0.00000 0.00000 -3.13368 D87 3.13831 -0.00000 -0.00000 0.00000 0.00000 3.13831 D88 0.00275 0.00000 0.00000 0.00000 0.00000 0.00276 D89 -3.03093 0.00000 0.00002 0.00001 0.00003 -3.03091 D90 0.11137 0.00000 0.00002 0.00000 0.00002 0.11140 D91 0.11601 0.00000 0.00002 0.00000 0.00003 0.11604 D92 -3.02487 0.00000 0.00002 0.00000 0.00002 -3.02484 D93 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D94 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D95 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D96 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D97 3.14100 0.00000 0.00000 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-0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.416562D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743851 2.565068 2 9 0 -3.543914 -1.092364 1.743321 3 9 0 -7.012269 -1.094043 -1.394634 4 8 0 -0.864935 0.257805 -1.278716 5 7 0 -2.114322 2.041054 0.697245 6 7 0 1.541050 -1.028293 0.241966 7 7 0 -1.823926 2.732767 -0.429250 8 7 0 -3.466190 3.759440 0.714441 9 7 0 8.629790 0.991851 -1.645790 10 6 0 -1.554003 -0.222514 -0.148060 11 6 0 -0.891258 -1.574437 0.258637 12 6 0 -1.417095 0.803483 1.000058 13 6 0 -3.033842 -0.459033 -0.479761 14 6 0 -0.807074 -2.534114 -0.932190 15 6 0 0.474435 -1.400009 0.874075 16 6 0 -3.958614 -0.880196 0.471255 17 6 0 -3.520152 -0.263914 -1.771320 18 6 0 2.646797 -0.984824 1.067099 19 6 0 -5.295201 -1.101229 0.199464 20 6 0 -4.854836 -0.472623 -2.096973 21 6 0 -3.095958 2.667846 1.360311 22 6 0 2.403129 -1.339589 2.362630 23 6 0 -5.719292 -0.887641 -1.100498 24 6 0 3.942750 -0.568977 0.499850 25 6 0 -2.662277 3.750472 -0.374560 26 6 0 5.123747 -0.629192 1.248018 27 6 0 4.000742 -0.101142 -0.816909 28 6 0 6.329858 -0.228393 0.701846 29 6 0 5.202449 0.301299 -1.373852 30 6 0 6.374292 0.240263 -0.615002 31 6 0 7.622231 0.655996 -1.185720 32 1 0 -1.536914 -2.014341 1.022461 33 1 0 -0.359589 1.030082 1.142984 34 1 0 -1.830287 0.414714 1.928976 35 1 0 -0.148697 -2.126466 -1.698745 36 1 0 -1.794600 -2.698543 -1.367322 37 1 0 -0.410381 -3.498523 -0.607849 38 1 0 -1.055011 1.212088 -1.357875 39 1 0 -2.820813 0.053000 -2.534427 40 1 0 -5.976135 -1.427331 0.975007 41 1 0 -5.224471 -0.319211 -3.103413 42 1 0 -3.498437 2.302327 2.294163 43 1 0 3.089275 -1.380432 3.194721 44 1 0 -2.688770 4.508201 -1.144613 45 1 0 5.108295 -0.998749 2.266734 46 1 0 3.087344 -0.056638 -1.396351 47 1 0 7.239451 -0.279416 1.288838 48 1 0 5.237925 0.664161 -2.394554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417495 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623918 4.258239 6.295287 0.000000 5 N 5.099331 3.599489 6.180184 2.940301 0.000000 6 N 2.557119 5.302361 8.708733 3.123345 4.794780 7 N 5.968021 4.723352 6.518845 2.786878 1.353436 8 N 7.173881 4.960306 6.370178 4.795899 2.186479 9 N 9.346067 12.807385 15.782523 9.530130 11.046565 10 C 3.869308 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077867 6.358526 2.391915 3.841879 12 C 3.690906 2.944493 6.375039 2.407375 1.452379 13 C 5.021833 2.367145 4.131357 2.419988 2.912266 14 C 3.907866 4.089902 6.386869 2.813937 5.029524 15 C 1.747038 4.122786 7.828881 3.029318 4.309739 16 C 5.222607 1.354674 3.584979 3.732063 3.462107 17 C 6.261442 3.611038 3.609139 2.750459 3.658285 18 C 2.535371 6.228463 9.968430 4.402185 5.653405 19 C 6.520806 2.334647 2.342973 4.864077 4.498857 20 C 7.398285 4.104931 2.352436 4.137920 4.651521 21 C 5.973707 3.806119 6.089255 4.213102 1.340199 22 C 1.716439 5.984311 10.140366 5.146971 5.882994 23 C 7.482402 3.586292 1.341979 4.990850 4.980456 24 C 3.982000 7.607253 11.130013 5.192370 6.598435 25 C 7.103115 5.358709 6.590319 4.030714 2.090724 26 C 4.704289 8.694147 12.429101 6.560142 7.734546 27 C 4.972034 8.028645 11.072760 4.900707 6.653997 28 C 6.077263 9.966068 13.533548 7.478240 8.743832 29 C 6.288564 9.389246 12.294175 6.068286 7.800726 30 C 6.761106 10.281460 13.475467 7.269611 8.776185 31 C 8.190989 11.675566 14.740246 8.497011 10.013212 32 H 2.769559 2.323302 6.055477 3.302971 4.109185 33 H 3.307906 3.873643 7.430313 2.591605 2.073605 34 H 3.421694 2.289601 6.338428 3.353478 2.059811 35 H 4.373708 4.944158 6.947446 2.524712 5.193523 36 H 4.778746 3.913568 5.458867 3.100342 5.179618 37 H 3.806115 4.597460 7.070041 3.842744 5.940842 38 H 5.232151 4.595929 6.388154 0.976243 2.456185 39 H 6.478039 4.487078 4.492565 2.333284 3.859430 40 H 6.916148 2.572587 2.607652 5.834664 5.198119 41 H 8.356038 5.187761 2.591623 4.761093 5.448750 42 H 5.871223 3.439393 6.122872 4.886805 2.129362 43 H 2.452216 6.796231 11.098891 6.191223 6.709797 44 H 8.040926 6.359070 7.080981 4.627118 3.131972 45 H 4.434233 8.668533 12.661863 7.058940 7.991865 46 H 4.900542 7.409714 10.152753 3.966513 5.986717 47 H 6.776526 10.823512 14.525018 8.518334 9.655446 48 H 7.110699 9.865500 12.416052 6.217324 8.093861 6 7 8 9 10 6 N 0.000000 7 N 5.091087 0.000000 8 N 6.943923 2.249248 0.000000 9 N 7.608867 10.667283 12.631033 0.000000 10 C 3.221917 2.980874 4.500702 10.364725 0.000000 11 C 2.492925 4.460388 5.940393 10.043059 1.559592 12 C 3.561000 2.435276 3.608054 10.391145 1.545828 13 C 4.666324 3.413801 4.405514 11.811224 1.534891 14 C 3.026520 5.387668 7.027881 10.099310 2.552696 15 C 1.294373 4.905197 6.494145 8.864567 2.558479 16 C 5.506433 4.292005 4.672028 12.901720 2.568707 17 C 5.500305 3.695732 4.729619 12.215310 2.549987 18 C 1.380366 6.003907 7.746032 6.860264 4.438969 19 C 6.836772 5.210044 5.218868 14.201807 3.858688 20 C 6.832771 4.716169 5.267138 13.571419 3.841395 21 C 6.034400 2.196545 1.321286 12.220425 3.606520 22 C 2.310260 6.499743 7.947674 7.763656 4.817708 23 C 7.384751 5.360206 5.474105 14.481920 4.324253 24 C 2.458788 6.709641 8.583335 5.385936 5.545639 25 C 6.394111 1.319677 1.353617 11.693451 4.130882 26 C 3.742612 7.898490 9.660839 4.826412 6.834234 27 C 2.833887 6.489073 8.544249 4.828019 5.596185 28 C 4.876886 8.748259 10.576651 3.505720 7.929542 29 C 4.217171 7.494948 9.563734 3.506777 6.886696 30 C 5.069898 8.570756 10.535043 2.591270 7.955505 31 C 6.469612 9.701294 11.670264 1.157428 9.276410 32 H 3.324954 4.972412 6.095370 10.932458 2.140340 33 H 2.942986 2.741411 4.157405 9.412102 2.159262 34 H 4.036605 3.306757 3.916436 11.069112 2.190084 35 H 2.797783 5.294352 7.174477 9.316037 2.829231 36 H 4.062771 5.511803 6.988097 11.061848 2.770417 37 H 3.260721 6.392103 7.985265 10.147190 3.500217 38 H 3.783957 1.940628 4.073976 9.691583 1.941837 39 H 5.282367 3.550593 4.970851 11.523343 2.715781 40 H 7.563375 6.043111 5.768042 15.035094 4.718910 41 H 7.580674 5.294282 5.856872 13.992287 4.713363 42 H 6.379731 3.225871 2.149358 12.819301 4.014983 43 H 3.352576 7.361461 8.691617 7.730173 5.837378 44 H 7.103995 2.100444 2.149675 11.862787 4.965932 45 H 4.101926 8.321552 9.928332 5.627722 7.128814 46 H 2.453410 5.730325 7.871893 5.646261 4.809142 47 H 5.841963 9.704116 11.456572 3.487292 8.910260 48 H 4.845877 7.616514 9.747216 3.488951 7.208551 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077198 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825873 4.481561 17 C 3.570613 3.639055 1.393805 3.635758 4.923977 18 C 3.676831 4.440467 5.910913 4.280967 2.220089 19 C 4.429688 4.394153 2.446938 4.845315 5.816620 20 C 4.740553 4.799803 2.435483 4.689439 6.171572 21 C 4.906256 2.534604 3.628649 6.128208 5.434296 22 C 3.915983 4.587316 6.198001 4.752697 2.437069 23 C 5.062494 5.077512 2.789383 5.183539 6.521020 24 C 4.943356 5.555339 7.045890 5.336041 3.586066 25 C 5.647309 3.482068 4.227180 6.576377 6.158368 26 C 6.168683 6.700496 8.340290 6.599748 4.727589 27 C 5.221022 5.785557 7.051747 5.389596 4.120841 28 C 7.358858 7.821060 9.440777 7.676082 5.973972 29 C 6.581540 7.050248 8.319495 6.659504 5.504702 30 C 7.539536 7.976926 9.435057 7.705180 6.302076 31 C 8.918548 9.301010 10.737484 9.016333 7.717571 32 H 1.092618 2.820459 2.629914 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148503 2.583264 34 H 2.761979 1.088466 2.830900 4.234244 3.117335 35 H 2.165059 4.180547 3.548285 1.089608 2.745075 36 H 2.173335 4.243959 2.709039 1.091597 3.443628 37 H 2.164290 4.701712 4.017146 1.092084 2.717123 38 H 3.225624 2.420312 2.734868 3.778453 3.760832 39 H 3.764696 3.876369 2.128195 3.649036 4.958606 40 H 5.137197 5.075628 3.422139 5.619746 6.451417 41 H 5.626339 5.709205 3.420811 5.397536 7.033210 42 H 5.096081 2.872843 3.941523 6.406554 5.613168 43 H 4.950038 5.467486 7.200233 5.791711 3.496165 44 H 6.496048 4.465614 5.023397 7.292469 6.999137 45 H 6.352835 6.887178 8.609816 6.897975 4.855221 46 H 4.568585 5.174220 6.202498 4.638947 3.713055 47 H 8.297399 8.728794 10.425965 8.646571 6.869731 48 H 7.043978 7.472087 8.564469 6.993531 6.134784 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633056 6.826975 0.000000 19 C 1.381734 2.781346 7.990098 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758085 4.310716 6.812283 4.515547 4.990893 22 C 6.652827 7.302867 1.365149 8.000024 8.562578 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907543 7.806804 1.474515 9.258145 9.173347 25 C 4.882518 4.336148 7.258627 5.549846 5.060489 26 C 9.118972 9.163341 2.508882 10.482211 10.525474 27 C 8.100472 7.582958 2.482649 9.404666 8.955324 28 C 10.311677 10.155812 3.777637 11.668600 11.532148 29 C 9.419418 8.749927 3.760812 10.707150 10.112905 30 C 10.450088 9.974533 4.269019 11.774550 11.348911 31 C 11.799213 11.195618 5.702844 13.109791 12.561106 32 H 2.730338 3.847394 4.308751 3.954215 4.807949 33 H 4.129572 4.489627 3.619939 5.458294 5.741314 34 H 2.886438 4.124121 4.769257 4.158717 5.113075 35 H 4.558241 3.852413 4.094878 5.580396 5.004151 36 H 3.371900 3.011339 5.346891 4.154568 3.853849 37 H 4.539831 4.635412 4.297728 5.500931 5.579135 38 H 4.019239 2.902833 4.940678 5.075032 4.221752 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634769 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696378 4.807724 7.076365 4.381816 5.368635 43 H 7.572334 8.342224 2.208861 8.907803 9.588276 44 H 5.767006 4.884367 7.970776 6.329749 5.514295 45 H 9.243736 9.554892 2.738301 10.607396 10.889570 46 H 7.335648 6.621372 2.669119 8.596793 7.983867 47 H 11.243933 11.186325 4.651800 12.608712 12.560765 48 H 9.755728 8.829137 4.627757 10.990553 10.160938 21 22 23 24 25 21 C 0.000000 22 C 6.877800 0.000000 23 C 5.057564 8.841449 0.000000 24 C 7.794923 2.536577 9.798863 0.000000 25 C 2.090439 7.685002 5.602179 7.940316 0.000000 26 C 8.857009 3.024696 11.097469 1.399334 9.079448 27 C 7.922798 3.767703 9.755925 1.398602 7.708853 28 C 9.882702 4.405924 12.201028 2.419729 9.891841 29 C 9.052058 4.948737 10.989664 2.419707 8.645767 30 C 9.973999 5.208874 12.155766 2.794667 9.697369 31 C 11.198633 6.619077 13.430797 4.228509 10.770556 32 H 4.946478 4.216074 4.823763 5.691126 6.037481 33 H 3.196438 3.838683 6.118601 4.634731 3.873736 34 H 2.646112 4.602982 5.098844 6.028101 4.138329 35 H 6.405436 4.860633 5.737954 4.898931 6.527630 36 H 6.158868 5.777562 4.330562 6.398326 6.582418 37 H 7.007859 4.626076 5.936661 5.362740 7.594300 38 H 3.697733 5.684360 5.121584 5.621473 3.161266 39 H 4.699161 7.294521 3.367809 7.439051 4.285028 40 H 5.021389 8.493836 2.159851 9.967287 6.293855 41 H 5.777362 9.439230 2.140006 9.853112 5.529357 42 H 1.080589 6.935179 5.160602 8.175280 3.149344 43 H 7.616477 1.079278 9.812370 2.940953 8.493897 44 H 3.134861 8.510278 6.188790 8.512289 1.080665 45 H 9.031904 2.728240 11.339632 2.159879 9.482264 46 H 7.297617 4.030391 8.850702 2.142379 6.971103 47 H 10.747657 5.066262 13.191205 3.402144 10.819016 48 H 9.357744 5.889132 11.141960 3.402305 8.718881 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806902 6.140786 8.073321 7.518212 8.387593 33 H 5.729851 4.912569 6.821076 6.148321 7.004248 34 H 7.064844 6.465825 8.276920 7.770515 8.591704 35 H 6.222853 4.700789 7.164998 5.885096 7.023197 36 H 7.680218 6.374594 8.740133 7.613002 8.713976 37 H 6.504142 5.571706 7.605253 6.821236 7.746635 38 H 6.953995 5.251463 7.800881 6.323417 7.529333 39 H 8.825435 7.036138 9.710171 8.110568 9.395170 40 H 11.131888 10.222906 12.367277 11.552750 12.563520 41 H 11.230166 9.506850 12.165145 10.587590 11.875879 42 H 9.166803 8.467178 10.273043 9.652142 10.496958 43 H 2.914289 4.308193 4.247705 5.307125 5.285071 44 H 9.651576 8.130376 10.352797 8.945497 10.031694 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.322996 3.266364 0.000000 34 H 9.955382 2.609243 1.777474 0.000000 35 H 8.269982 3.056907 4.252493 4.737690 0.000000 36 H 9.998131 2.499119 4.718425 4.534229 1.773728 37 H 9.061833 2.475840 4.855539 4.874940 1.772307 38 H 8.696747 4.038326 2.602121 3.469906 3.476139 39 H 10.547027 4.309727 4.531629 4.586279 3.548047 40 H 13.925679 4.478115 6.132917 4.635865 6.449556 41 H 13.025602 5.787432 6.596934 6.114251 5.568011 42 H 11.768145 4.909015 3.577175 2.545421 6.839465 43 H 6.624423 5.149969 4.681332 5.387648 5.914984 44 H 11.007176 6.968970 4.770272 5.190432 7.125858 45 H 4.580119 6.836553 5.939422 7.089138 6.680774 46 H 4.595369 5.573779 4.417072 5.955087 3.853257 47 H 2.673005 8.950168 7.712423 9.118757 8.180585 48 H 2.673250 8.046664 6.631759 8.289436 6.106344 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979965 4.813309 0.000000 39 H 3.160100 4.704806 2.417812 0.000000 40 H 4.958600 6.145965 6.051969 4.946065 0.000000 41 H 4.520978 6.285803 4.772438 2.497970 4.292602 42 H 6.427926 7.183845 4.527287 5.369723 4.667923 43 H 6.811894 5.585109 6.680000 8.355059 9.333327 44 H 7.265419 8.341871 3.684971 4.668816 7.108452 45 H 7.984086 6.705810 7.484113 9.328884 11.167669 46 H 5.551026 4.970149 4.332465 6.017770 9.468304 47 H 9.722214 8.513518 8.833333 10.767394 13.269058 48 H 7.862531 7.240414 6.401248 8.083089 11.894679 41 42 43 44 45 41 H 0.000000 42 H 6.243835 0.000000 43 H 10.483847 7.600768 0.000000 44 H 5.794013 4.164927 9.321568 0.000000 45 H 11.664746 9.218118 2.254614 10.136963 0.000000 46 H 8.489362 7.909305 4.778114 7.366452 4.288357 47 H 13.215248 11.089558 4.697721 11.287716 2.452660 48 H 10.532389 10.049461 6.327483 8.897837 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747185 0.0627369 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4857516622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3313 2885. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000571 -0.000002692 -0.000001959 2 9 0.000000411 -0.000002004 -0.000000413 3 9 -0.000000236 0.000001179 0.000000321 4 8 -0.000000225 0.000001294 0.000000552 5 7 0.000000036 -0.000000815 0.000002614 6 7 0.000000036 -0.000000187 -0.000001323 7 7 -0.000000188 0.000000333 0.000003360 8 7 -0.000000058 -0.000000887 0.000004817 9 7 -0.000000372 0.000002079 -0.000000554 10 6 -0.000000052 0.000000034 0.000000170 11 6 0.000000079 -0.000000264 -0.000001376 12 6 0.000000161 -0.000001148 0.000001266 13 6 -0.000000072 0.000000399 0.000000203 14 6 -0.000000061 0.000000936 -0.000002438 15 6 0.000000250 -0.000001017 -0.000001535 16 6 0.000000145 -0.000000699 0.000000004 17 6 -0.000000348 0.000001727 0.000000521 18 6 0.000000254 -0.000001038 -0.000001498 19 6 0.000000087 -0.000000448 -0.000000030 20 6 -0.000000407 0.000002022 0.000000570 21 6 0.000000212 -0.000001690 0.000003641 22 6 0.000000548 -0.000002488 -0.000001742 23 6 -0.000000173 0.000000931 0.000000247 24 6 0.000000149 -0.000000396 -0.000001284 25 6 -0.000000179 0.000000244 0.000004590 26 6 0.000000255 -0.000001151 -0.000001558 27 6 -0.000000193 0.000000988 -0.000000804 28 6 0.000000160 -0.000000539 -0.000001300 29 6 -0.000000322 0.000001652 -0.000000684 30 6 -0.000000133 0.000000894 -0.000000920 31 6 -0.000000179 0.000001565 -0.000000774 32 1 0.000000252 -0.000001144 -0.000001771 33 1 0.000000157 -0.000001241 0.000001268 34 1 0.000000363 -0.000002173 0.000000895 35 1 -0.000000251 0.000001788 -0.000002149 36 1 -0.000000154 0.000001366 -0.000002419 37 1 0.000000017 0.000000626 -0.000003548 38 1 -0.000000314 0.000001400 0.000001600 39 1 -0.000000515 0.000002552 0.000000716 40 1 0.000000251 -0.000001304 -0.000000241 41 1 -0.000000609 0.000003078 0.000000793 42 1 0.000000363 -0.000002599 0.000003229 43 1 0.000000696 -0.000003293 -0.000001991 44 1 -0.000000400 0.000001102 0.000005412 45 1 0.000000485 -0.000002194 -0.000002011 46 1 -0.000000273 0.000001578 -0.000000580 47 1 0.000000273 -0.000001082 -0.000001642 48 1 -0.000000497 0.000002726 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005412 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000030 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 85 DE= 5.46D-11 DEPred=-1.42D-11 R=-3.85D+00 Trust test=-3.85D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00119 0.00272 0.00296 0.00354 0.00534 Eigenvalues --- 0.00692 0.01011 0.01274 0.01528 0.01590 Eigenvalues --- 0.01835 0.01844 0.02043 0.02117 0.02127 Eigenvalues --- 0.02174 0.02186 0.02201 0.02216 0.02221 Eigenvalues --- 0.02231 0.02237 0.02243 0.02266 0.02278 Eigenvalues --- 0.02295 0.02308 0.02313 0.02330 0.02509 Eigenvalues --- 0.02534 0.02659 0.02896 0.02962 0.03934 Eigenvalues --- 0.04934 0.05002 0.05425 0.05587 0.05684 Eigenvalues --- 0.05730 0.05870 0.06355 0.06679 0.07321 Eigenvalues --- 0.07553 0.08197 0.08504 0.09362 0.12529 Eigenvalues --- 0.14582 0.14912 0.15209 0.15983 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16012 0.16017 Eigenvalues --- 0.16050 0.16096 0.16164 0.16708 0.16992 Eigenvalues --- 0.17804 0.19133 0.20673 0.21901 0.22026 Eigenvalues --- 0.22668 0.22828 0.23168 0.23878 0.24076 Eigenvalues --- 0.24151 0.24549 0.24852 0.24921 0.25041 Eigenvalues --- 0.25109 0.25875 0.26247 0.26825 0.27251 Eigenvalues --- 0.27920 0.28620 0.29542 0.30120 0.31380 Eigenvalues --- 0.32214 0.32576 0.34042 0.34571 0.34672 Eigenvalues --- 0.34744 0.34795 0.34950 0.35011 0.35158 Eigenvalues --- 0.35514 0.35535 0.35597 0.35624 0.35666 Eigenvalues --- 0.35698 0.35750 0.35799 0.36015 0.36232 Eigenvalues --- 0.36361 0.40867 0.42253 0.42778 0.42905 Eigenvalues --- 0.43292 0.43411 0.44805 0.45929 0.46415 Eigenvalues --- 0.46855 0.47101 0.47600 0.48019 0.48198 Eigenvalues --- 0.48376 0.49451 0.49766 0.50787 0.52318 Eigenvalues --- 0.53054 0.53715 0.55411 0.56422 0.61492 Eigenvalues --- 0.63665 0.67142 1.30192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.95214527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58972 0.41028 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 -0.00000 3.30142 R2 3.24360 0.00000 -0.00000 0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 0.00000 1.84483 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 0.00000 2.44601 R11 2.60851 0.00000 -0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 0.00000 2.49687 R14 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 0.00000 -0.00000 2.63391 R26 2.05906 0.00000 -0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 -0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 -0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 -0.00000 0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 0.00000 -0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 -0.00000 0.00000 2.64271 R48 2.04800 0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 -0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 0.00000 -0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 -0.00000 0.00000 -0.00000 1.95759 A7 1.79603 -0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 -0.00000 0.00000 0.00000 1.79402 A9 1.87239 0.00000 -0.00000 0.00000 -0.00000 1.87239 A10 1.90344 0.00000 0.00000 -0.00000 0.00000 1.90344 A11 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 -0.00000 0.00000 -0.00000 1.92642 A15 1.94307 0.00000 -0.00000 0.00000 0.00000 1.94307 A16 1.97250 -0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 -0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 -0.00000 -0.00000 0.00000 0.00000 1.90045 A20 1.87173 0.00000 -0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 -0.00000 -0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 0.00000 0.00000 -0.00000 0.00000 1.89761 A25 1.94246 -0.00000 -0.00000 0.00000 -0.00000 1.94246 A26 1.90748 0.00000 -0.00000 0.00000 0.00000 1.90748 A27 2.14074 -0.00000 -0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 0.00000 0.00000 -0.00000 0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 -0.00000 -0.00000 0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 -0.00000 0.00000 -0.00000 1.89921 A34 1.89636 0.00000 0.00000 -0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 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-3.13974 D115 3.14047 0.00000 -0.00000 0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.079215D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743854 2.565065 2 9 0 -3.543912 -1.092365 1.743321 3 9 0 -7.012270 -1.094043 -1.394631 4 8 0 -0.864936 0.257805 -1.278718 5 7 0 -2.114321 2.041053 0.697246 6 7 0 1.541049 -1.028293 0.241964 7 7 0 -1.823928 2.732765 -0.429251 8 7 0 -3.466184 3.759443 0.714448 9 7 0 8.629791 0.991851 -1.645787 10 6 0 -1.554003 -0.222514 -0.148062 11 6 0 -0.891259 -1.574437 0.258633 12 6 0 -1.417094 0.803481 1.000056 13 6 0 -3.033843 -0.459032 -0.479762 14 6 0 -0.807074 -2.534113 -0.932195 15 6 0 0.474434 -1.400011 0.874072 16 6 0 -3.958614 -0.880196 0.471255 17 6 0 -3.520154 -0.263913 -1.771320 18 6 0 2.646796 -0.984824 1.067098 19 6 0 -5.295201 -1.101229 0.199466 20 6 0 -4.854839 -0.472622 -2.096972 21 6 0 -3.095951 2.667848 1.360317 22 6 0 2.403127 -1.339591 2.362628 23 6 0 -5.719293 -0.887640 -1.100496 24 6 0 3.942749 -0.568977 0.499851 25 6 0 -2.662277 3.750472 -0.374557 26 6 0 5.123744 -0.629182 1.248023 27 6 0 4.000744 -0.101151 -0.816912 28 6 0 6.329856 -0.228383 0.701851 29 6 0 5.202451 0.301289 -1.373855 30 6 0 6.374292 0.240263 -0.615001 31 6 0 7.622231 0.655996 -1.185717 32 1 0 -1.536915 -2.014343 1.022456 33 1 0 -0.359588 1.030080 1.142982 34 1 0 -1.830285 0.414712 1.928975 35 1 0 -0.148696 -2.126465 -1.698749 36 1 0 -1.794600 -2.698542 -1.367328 37 1 0 -0.410381 -3.498523 -0.607855 38 1 0 -1.055013 1.212088 -1.357877 39 1 0 -2.820816 0.053000 -2.534428 40 1 0 -5.976134 -1.427331 0.975009 41 1 0 -5.224474 -0.319210 -3.103411 42 1 0 -3.498426 2.302330 2.294170 43 1 0 3.089273 -1.380436 3.194719 44 1 0 -2.688772 4.508201 -1.144610 45 1 0 5.108291 -0.998729 2.266741 46 1 0 3.087347 -0.056655 -1.396357 47 1 0 7.239447 -0.279398 1.288847 48 1 0 5.237929 0.664143 -2.394559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417491 0.000000 3 F 8.735698 4.677205 0.000000 4 O 4.623919 4.258238 6.295288 0.000000 5 N 5.099329 3.599488 6.180184 2.940301 0.000000 6 N 2.557119 5.302359 8.708733 3.123346 4.794778 7 N 5.968021 4.723350 6.518842 2.786877 1.353436 8 N 7.173878 4.960308 6.370185 4.795901 2.186479 9 N 9.346068 12.807383 15.782526 9.530132 11.046564 10 C 3.869307 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077866 6.358525 2.391915 3.841879 12 C 3.690905 2.944491 6.375039 2.407375 1.452379 13 C 5.021832 2.367145 4.131357 2.419989 2.912266 14 C 3.907867 4.089902 6.386870 2.813936 5.029524 15 C 1.747038 4.122784 7.828880 3.029319 4.309738 16 C 5.222604 1.354674 3.584979 3.732064 3.462107 17 C 6.261441 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228459 9.968429 4.402186 5.653402 19 C 6.520803 2.334647 2.342973 4.864077 4.498857 20 C 7.398284 4.104930 2.352436 4.137920 4.651521 21 C 5.973704 3.806122 6.089262 4.213104 1.340199 22 C 1.716439 5.984308 10.140364 5.146972 5.882992 23 C 7.482400 3.586292 1.341979 4.990851 4.980456 24 C 3.982000 7.607250 11.130013 5.192371 6.598433 25 C 7.103114 5.358708 6.590319 4.030714 2.090724 26 C 4.704289 8.694143 12.429101 6.560141 7.734539 27 C 4.972034 8.028645 11.072763 4.900710 6.654001 28 C 6.077263 9.966064 13.533548 7.478240 8.743826 29 C 6.288565 9.389245 12.294177 6.068289 7.800730 30 C 6.761106 10.281457 13.475469 7.269612 8.776183 31 C 8.190989 11.675564 14.740248 8.497012 10.013211 32 H 2.769559 2.323301 6.055475 3.302971 4.109184 33 H 3.307905 3.873642 7.430313 2.591605 2.073604 34 H 3.421692 2.289600 6.338427 3.353478 2.059811 35 H 4.373707 4.944158 6.947448 2.524712 5.193523 36 H 4.778746 3.913570 5.458869 3.100341 5.179618 37 H 3.806116 4.597460 7.070041 3.842744 5.940842 38 H 5.232151 4.595928 6.388154 0.976243 2.456185 39 H 6.478039 4.487078 4.492565 2.333285 3.859431 40 H 6.916145 2.572587 2.607652 5.834664 5.198118 41 H 8.356037 5.187761 2.591623 4.761094 5.448750 42 H 5.871218 3.439398 6.122883 4.886807 2.129362 43 H 2.452216 6.796226 11.098889 6.191224 6.709795 44 H 8.040926 6.359068 7.080980 4.627119 3.131972 45 H 4.434233 8.668527 12.661861 7.058938 7.991853 46 H 4.900542 7.409715 10.152756 3.966518 5.986727 47 H 6.776526 10.823506 14.525017 8.518333 9.655437 48 H 7.110699 9.865501 12.416056 6.217328 8.093869 6 7 8 9 10 6 N 0.000000 7 N 5.091087 0.000000 8 N 6.943921 2.249248 0.000000 9 N 7.608867 10.667286 12.631029 0.000000 10 C 3.221917 2.980872 4.500704 10.364725 0.000000 11 C 2.492925 4.460387 5.940394 10.043059 1.559592 12 C 3.560999 2.435276 3.608054 10.391144 1.545828 13 C 4.666324 3.413798 4.405518 11.811225 1.534891 14 C 3.026520 5.387666 7.027883 10.099310 2.552696 15 C 1.294373 4.905197 6.494144 8.864567 2.558479 16 C 5.506433 4.292002 4.672031 12.901720 2.568706 17 C 5.500306 3.695729 4.729624 12.215313 2.549987 18 C 1.380366 6.003907 7.746028 6.860264 4.438968 19 C 6.836771 5.210041 5.218873 14.201807 3.858688 20 C 6.832772 4.716165 5.267145 13.571422 3.841396 21 C 6.034397 2.196545 1.321286 12.220420 3.606522 22 C 2.310260 6.499744 7.947670 7.763656 4.817707 23 C 7.384751 5.360202 5.474112 14.481921 4.324253 24 C 2.458788 6.709642 8.583330 5.385936 5.545639 25 C 6.394110 1.319677 1.353617 11.693452 4.130882 26 C 3.742612 7.898486 9.660827 4.826412 6.834233 27 C 2.833886 6.489081 8.544253 4.828019 5.596187 28 C 4.876887 8.748256 10.576640 3.505720 7.929541 29 C 4.217170 7.494955 9.563737 3.506777 6.886698 30 C 5.069898 8.570758 10.535038 2.591270 7.955505 31 C 6.469612 9.701296 11.670260 1.157428 9.276410 32 H 3.324955 4.972410 6.095371 10.932458 2.140340 33 H 2.942984 2.741413 4.157403 9.412100 2.159262 34 H 4.036603 3.306757 3.916435 11.069110 2.190084 35 H 2.797783 5.294350 7.174479 9.316036 2.829231 36 H 4.062771 5.511800 6.988100 11.061847 2.770417 37 H 3.260722 6.392102 7.985266 10.147190 3.500217 38 H 3.783958 1.940627 4.073977 9.691585 1.941836 39 H 5.282368 3.550591 4.970856 11.523347 2.715781 40 H 7.563374 6.043108 5.768046 15.035094 4.718910 41 H 7.580675 5.294279 5.856879 13.992291 4.713364 42 H 6.379727 3.225871 2.149358 12.819293 4.014986 43 H 3.352576 7.361462 8.691612 7.730173 5.837378 44 H 7.103995 2.100444 2.149676 11.862789 4.965931 45 H 4.101927 8.321543 9.928315 5.627722 7.128811 46 H 2.453409 5.730339 7.871904 5.646261 4.809146 47 H 5.841964 9.704110 11.456557 3.487292 8.910258 48 H 4.845876 7.616525 9.747224 3.488951 7.208554 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531710 3.904517 3.077199 0.000000 15 C 1.508080 2.906738 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825874 4.481560 17 C 3.570613 3.639055 1.393805 3.635759 4.923977 18 C 3.676831 4.440465 5.910912 4.280967 2.220089 19 C 4.429687 4.394153 2.446938 4.845316 5.816618 20 C 4.740552 4.799803 2.435483 4.689440 6.171572 21 C 4.906258 2.534603 3.628654 6.128211 5.434295 22 C 3.915983 4.587314 6.198000 4.752697 2.437069 23 C 5.062493 5.077512 2.789383 5.183540 6.521020 24 C 4.943356 5.555337 7.045890 5.336041 3.586066 25 C 5.647308 3.482068 4.227180 6.576377 6.158368 26 C 6.168684 6.700490 8.340288 6.599751 4.727589 27 C 5.221021 5.785560 7.051749 5.389593 4.120841 28 C 7.358859 7.821055 9.440777 7.676084 5.973972 29 C 6.581540 7.050250 8.319497 6.659502 5.504702 30 C 7.539537 7.976925 9.435058 7.705180 6.302076 31 C 8.918548 9.301009 10.737485 9.016333 7.717571 32 H 1.092618 2.820459 2.629913 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148502 2.583263 34 H 2.761979 1.088466 2.830900 4.234243 3.117334 35 H 2.165059 4.180546 3.548286 1.089608 2.745075 36 H 2.173335 4.243958 2.709040 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717123 38 H 3.225623 2.420312 2.734867 3.778452 3.760833 39 H 3.764696 3.876369 2.128195 3.649036 4.958607 40 H 5.137196 5.075627 3.422139 5.619748 6.451415 41 H 5.626339 5.709205 3.420811 5.397536 7.033211 42 H 5.096083 2.872843 3.941530 6.406558 5.613166 43 H 4.950038 5.467484 7.200232 5.791711 3.496165 44 H 6.496048 4.465614 5.023396 7.292468 6.999137 45 H 6.352837 6.887169 8.609814 6.897981 4.855222 46 H 4.568584 5.174227 6.202501 4.638940 3.713054 47 H 8.297400 8.728787 10.425964 8.646575 6.869731 48 H 7.043977 7.472092 8.564472 6.993527 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633054 6.826976 0.000000 19 C 1.381734 2.781346 7.990096 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758089 4.310722 6.812278 4.515552 4.990900 22 C 6.652825 7.302867 1.365149 8.000021 8.562577 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907541 7.806805 1.474515 9.258145 9.173348 25 C 4.882517 4.336149 7.258626 5.549846 5.060490 26 C 9.118969 9.163341 2.508882 10.482209 10.525474 27 C 8.100473 7.582961 2.482649 9.404667 8.955327 28 C 10.311675 10.155813 3.777637 11.668599 11.532149 29 C 9.419419 8.749930 3.760812 10.707151 10.112908 30 C 10.450088 9.974535 4.269019 11.774550 11.348913 31 C 11.799213 11.195621 5.702844 13.109791 12.561108 32 H 2.730336 3.847392 4.308751 3.954213 4.807947 33 H 4.129571 4.489627 3.619937 5.458294 5.741314 34 H 2.886437 4.124121 4.769254 4.158716 5.113075 35 H 4.558243 3.852414 4.094878 5.580398 5.004154 36 H 3.371902 3.011339 5.346892 4.154571 3.853850 37 H 4.539831 4.635412 4.297729 5.500932 5.579135 38 H 4.019239 2.902833 4.940679 5.075032 4.221752 39 H 3.346577 1.082517 6.628940 3.863807 2.145902 40 H 2.150235 3.863638 8.634767 1.082349 3.406734 41 H 3.833451 2.163846 8.932697 3.394930 1.083091 42 H 3.696386 4.807732 7.076358 4.381826 5.368645 43 H 7.572332 8.342224 2.208861 8.907800 9.588276 44 H 5.767005 4.884366 7.970775 6.329748 5.514294 45 H 9.243732 9.554892 2.738302 10.607392 10.889570 46 H 7.335650 6.621377 2.669118 8.596796 7.983872 47 H 11.243930 11.186325 4.651800 12.608709 12.560766 48 H 9.755730 8.829141 4.627757 10.990556 10.160942 21 22 23 24 25 21 C 0.000000 22 C 6.877795 0.000000 23 C 5.057571 8.841448 0.000000 24 C 7.794918 2.536577 9.798863 0.000000 25 C 2.090439 7.685001 5.602180 7.940314 0.000000 26 C 8.856997 3.024695 11.097468 1.399334 9.079441 27 C 7.922801 3.767704 9.755927 1.398602 7.708860 28 C 9.882691 4.405924 12.201027 2.419729 9.891834 29 C 9.052059 4.948738 10.989667 2.419707 8.645773 30 C 9.973994 5.208874 12.155768 2.794667 9.697369 31 C 11.198629 6.619077 13.430799 4.228509 10.770556 32 H 4.946480 4.216074 4.823761 5.691126 6.037481 33 H 3.196436 3.838681 6.118601 4.634728 3.873736 34 H 2.646112 4.602979 5.098843 6.028098 4.138329 35 H 6.405438 4.860633 5.737957 4.898932 6.527630 36 H 6.158872 5.777563 4.330563 6.398326 6.582418 37 H 7.007861 4.626076 5.936662 5.362741 7.594299 38 H 3.697735 5.684361 5.121583 5.621474 3.161266 39 H 4.699167 7.294522 3.367809 7.439053 4.285029 40 H 5.021395 8.493833 2.159851 9.967285 6.293855 41 H 5.777369 9.439230 2.140006 9.853114 5.529358 42 H 1.080589 6.935172 5.160613 8.175272 3.149344 43 H 7.616471 1.079278 9.812368 2.940953 8.493896 44 H 3.134861 8.510278 6.188789 8.512289 1.080665 45 H 9.031887 2.728240 11.339630 2.159879 9.482251 46 H 7.297626 4.030391 8.850705 2.142379 6.971117 47 H 10.747642 5.066262 13.191204 3.402144 10.819006 48 H 9.357750 5.889133 11.141963 3.402305 8.718892 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140785 8.073322 7.518212 8.387593 33 H 5.729844 4.912572 6.821069 6.148323 7.004246 34 H 7.064837 6.465826 8.276914 7.770516 8.591702 35 H 6.222857 4.700785 7.165000 5.885093 7.023196 36 H 7.680221 6.374591 8.740136 7.612999 8.713976 37 H 6.504148 5.571702 7.605257 6.821232 7.746636 38 H 6.953993 5.251468 7.800880 6.323422 7.529335 39 H 8.825437 7.036142 9.710174 8.110573 9.395173 40 H 11.131885 10.222907 12.367274 11.552750 12.563519 41 H 11.230168 9.506854 12.165147 10.587594 11.875882 42 H 9.166788 8.467179 10.273029 9.652142 10.496951 43 H 2.914289 4.308194 4.247705 5.307126 5.285072 44 H 9.651570 8.130384 10.352792 8.945505 10.031696 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.322994 3.266364 0.000000 34 H 9.955380 2.609243 1.777474 0.000000 35 H 8.269982 3.056907 4.252492 4.737690 0.000000 36 H 9.998131 2.499119 4.718425 4.534229 1.773728 37 H 9.061833 2.475840 4.855538 4.874940 1.772307 38 H 8.696749 4.038326 2.602122 3.469907 3.476139 39 H 10.547031 4.309726 4.531630 4.586279 3.548049 40 H 13.925678 4.478113 6.132917 4.635864 6.449558 41 H 13.025606 5.787430 6.596935 6.114251 5.568013 42 H 11.768138 4.909018 3.577172 2.545421 6.839468 43 H 6.624424 5.149969 4.681331 5.387645 5.914984 44 H 11.007178 6.968969 4.770273 5.190432 7.125858 45 H 4.580119 6.836554 5.939411 7.089128 6.680779 46 H 4.595369 5.573778 4.417080 5.955093 3.853249 47 H 2.673004 8.950169 7.712414 9.118749 8.180589 48 H 2.673250 8.046663 6.631764 8.289440 6.106338 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979963 4.813309 0.000000 39 H 3.160099 4.704806 2.417813 0.000000 40 H 4.958603 6.145966 6.051968 4.946065 0.000000 41 H 4.520978 6.285803 4.772439 2.497970 4.292602 42 H 6.427932 7.183848 4.527289 5.369731 4.667932 43 H 6.811894 5.585109 6.680001 8.355060 9.333323 44 H 7.265417 8.341870 3.684971 4.668816 7.108451 45 H 7.984092 6.705819 7.484109 9.328885 11.167665 46 H 5.551019 4.970140 4.332475 6.017775 9.468306 47 H 9.722218 8.513525 8.833331 10.767395 13.269054 48 H 7.862526 7.240408 6.401255 8.083095 11.894681 41 42 43 44 45 41 H 0.000000 42 H 6.243845 0.000000 43 H 10.483847 7.600759 0.000000 44 H 5.794012 4.164927 9.321568 0.000000 45 H 11.664746 9.218098 2.254612 10.136952 0.000000 46 H 8.489366 7.909312 4.778115 7.366467 4.288357 47 H 13.215250 11.089541 4.697720 11.287707 2.452660 48 H 10.532394 10.049465 6.327484 8.897850 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747185 0.0627369 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4857974316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3542. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3542 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3159 599. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002745 -0.000001983 2 9 0.000000361 -0.000002015 -0.000000398 3 9 -0.000000235 0.000001186 0.000000318 4 8 -0.000000291 0.000001281 0.000000545 5 7 0.000000079 -0.000000719 0.000002572 6 7 -0.000000071 -0.000000310 -0.000001309 7 7 -0.000000184 0.000000438 0.000003514 8 7 -0.000000177 -0.000000900 0.000004814 9 7 -0.000000417 0.000002059 -0.000000552 10 6 -0.000000001 0.000000038 0.000000217 11 6 0.000000175 -0.000000323 -0.000001364 12 6 0.000000189 -0.000001125 0.000001253 13 6 -0.000000034 0.000000394 0.000000135 14 6 -0.000000076 0.000000930 -0.000002439 15 6 0.000000246 -0.000000869 -0.000001516 16 6 0.000000199 -0.000000704 0.000000074 17 6 -0.000000377 0.000001729 0.000000473 18 6 0.000000342 -0.000001038 -0.000001477 19 6 0.000000000 -0.000000455 -0.000000073 20 6 -0.000000385 0.000002015 0.000000570 21 6 0.000000165 -0.000001705 0.000003576 22 6 0.000000506 -0.000002440 -0.000001749 23 6 -0.000000159 0.000000921 0.000000274 24 6 0.000000175 -0.000000402 -0.000001263 25 6 -0.000000049 0.000000139 0.000004534 26 6 0.000000261 -0.000001179 -0.000001603 27 6 -0.000000182 0.000001039 -0.000000813 28 6 0.000000121 -0.000000568 -0.000001376 29 6 -0.000000306 0.000001685 -0.000000635 30 6 -0.000000141 0.000000885 -0.000000902 31 6 -0.000000146 0.000001588 -0.000000764 32 1 0.000000291 -0.000001165 -0.000001761 33 1 0.000000167 -0.000001262 0.000001261 34 1 0.000000366 -0.000002148 0.000000885 35 1 -0.000000257 0.000001779 -0.000002142 36 1 -0.000000165 0.000001359 -0.000002428 37 1 0.000000018 0.000000614 -0.000003562 38 1 -0.000000328 0.000001416 0.000001588 39 1 -0.000000502 0.000002574 0.000000717 40 1 0.000000258 -0.000001303 -0.000000228 41 1 -0.000000601 0.000003077 0.000000801 42 1 0.000000332 -0.000002611 0.000003237 43 1 0.000000706 -0.000003293 -0.000001983 44 1 -0.000000421 0.000001123 0.000005433 45 1 0.000000495 -0.000002251 -0.000002008 46 1 -0.000000292 0.000001620 -0.000000577 47 1 0.000000286 -0.000001133 -0.000001650 48 1 -0.000000507 0.000002771 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005433 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000061 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 86 DE= -5.28D-11 DEPred=-4.08D-12 R= 1.29D+01 Trust test= 1.29D+01 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00127 0.00249 0.00313 0.00421 0.00546 Eigenvalues --- 0.00656 0.01013 0.01273 0.01531 0.01587 Eigenvalues --- 0.01822 0.01835 0.02040 0.02115 0.02125 Eigenvalues --- 0.02173 0.02186 0.02199 0.02215 0.02221 Eigenvalues --- 0.02230 0.02237 0.02243 0.02265 0.02276 Eigenvalues --- 0.02288 0.02304 0.02313 0.02329 0.02513 Eigenvalues --- 0.02533 0.02632 0.02897 0.02966 0.03926 Eigenvalues --- 0.04927 0.05030 0.05421 0.05583 0.05681 Eigenvalues --- 0.05712 0.05896 0.06357 0.06681 0.07328 Eigenvalues --- 0.07536 0.08147 0.08527 0.09364 0.12569 Eigenvalues --- 0.14543 0.14880 0.15321 0.15980 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16016 Eigenvalues --- 0.16043 0.16090 0.16159 0.16717 0.16963 Eigenvalues --- 0.17731 0.19335 0.20885 0.21924 0.22071 Eigenvalues --- 0.22683 0.22896 0.23073 0.23789 0.24051 Eigenvalues --- 0.24132 0.24549 0.24851 0.24927 0.25037 Eigenvalues --- 0.25154 0.25859 0.26239 0.26869 0.27279 Eigenvalues --- 0.27750 0.28640 0.29531 0.30042 0.31416 Eigenvalues --- 0.32193 0.32621 0.33984 0.34569 0.34661 Eigenvalues --- 0.34709 0.34796 0.34911 0.34985 0.35182 Eigenvalues --- 0.35515 0.35537 0.35591 0.35621 0.35647 Eigenvalues --- 0.35691 0.35745 0.35800 0.35999 0.36233 Eigenvalues --- 0.36357 0.40682 0.42235 0.42835 0.42932 Eigenvalues --- 0.43281 0.43441 0.44776 0.45935 0.46371 Eigenvalues --- 0.46831 0.47101 0.47575 0.47992 0.48153 Eigenvalues --- 0.48379 0.49413 0.49764 0.50701 0.52219 Eigenvalues --- 0.53034 0.53707 0.55323 0.56407 0.61408 Eigenvalues --- 0.63601 0.67235 1.29964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-7.99488158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33390 0.66610 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 0.00000 2.66170 R6 1.84483 0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 -0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 -0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.392315D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747306 -1.743843 2.565071 2 9 0 -3.543917 -1.092367 1.743318 3 9 0 -7.012263 -1.094046 -1.394646 4 8 0 -0.864933 0.257813 -1.278709 5 7 0 -2.114330 2.041054 0.697253 6 7 0 1.541051 -1.028290 0.241967 7 7 0 -1.823928 2.732773 -0.429238 8 7 0 -3.466208 3.759432 0.714444 9 7 0 8.629795 0.991832 -1.645801 10 6 0 -1.554003 -0.222509 -0.148055 11 6 0 -0.891257 -1.574432 0.258640 12 6 0 -1.417100 0.803484 1.000065 13 6 0 -3.033841 -0.459030 -0.479761 14 6 0 -0.807073 -2.534108 -0.932187 15 6 0 0.474436 -1.400004 0.874077 16 6 0 -3.958614 -0.880198 0.471252 17 6 0 -3.520148 -0.263909 -1.771321 18 6 0 2.646799 -0.984820 1.067099 19 6 0 -5.295200 -1.101232 0.199456 20 6 0 -4.854830 -0.472620 -2.096978 21 6 0 -3.095974 2.667838 1.360314 22 6 0 2.403131 -1.339583 2.362631 23 6 0 -5.719288 -0.887642 -1.100506 24 6 0 3.942752 -0.568977 0.499849 25 6 0 -2.662286 3.750472 -0.374551 26 6 0 5.123748 -0.629184 1.248019 27 6 0 4.000746 -0.101153 -0.816915 28 6 0 6.329860 -0.228390 0.701844 29 6 0 5.202453 0.301283 -1.373860 30 6 0 6.374296 0.240254 -0.615009 31 6 0 7.622235 0.655982 -1.185729 32 1 0 -1.536912 -2.014338 1.022463 33 1 0 -0.359595 1.030086 1.142994 34 1 0 -1.830293 0.414713 1.928982 35 1 0 -0.148697 -2.126459 -1.698744 36 1 0 -1.794599 -2.698540 -1.367319 37 1 0 -0.410376 -3.498517 -0.607848 38 1 0 -1.055009 1.212097 -1.357866 39 1 0 -2.820807 0.053007 -2.534426 40 1 0 -5.976135 -1.427337 0.974997 41 1 0 -5.224463 -0.319206 -3.103418 42 1 0 -3.498458 2.302314 2.294161 43 1 0 3.089278 -1.380425 3.194722 44 1 0 -2.688777 4.508204 -1.144601 45 1 0 5.108296 -0.998730 2.266738 46 1 0 3.087348 -0.056655 -1.396358 47 1 0 7.239452 -0.279407 1.288838 48 1 0 5.237930 0.664135 -2.394565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417499 0.000000 3 F 8.735703 4.677205 0.000000 4 O 4.623914 4.258238 6.295287 0.000000 5 N 5.099328 3.599487 6.180182 2.940300 0.000000 6 N 2.557119 5.302364 8.708732 3.123343 4.794786 7 N 5.968016 4.723352 6.518848 2.786879 1.353436 8 N 7.173880 4.960300 6.370167 4.795896 2.186479 9 N 9.346068 12.807391 15.782520 9.530130 11.046582 10 C 3.869306 2.879879 5.666231 1.408512 2.480370 11 C 2.834293 3.077866 6.358525 2.391915 3.841879 12 C 3.690904 2.944491 6.375038 2.407375 1.452379 13 C 5.021834 2.367145 4.131357 2.419988 2.912265 14 C 3.907868 4.089898 6.386865 2.813939 5.029524 15 C 1.747038 4.122788 7.828881 3.029316 4.309740 16 C 5.222609 1.354674 3.584980 3.732063 3.462106 17 C 6.261443 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228467 9.968430 4.402182 5.653410 19 C 6.520810 2.334647 2.342973 4.864077 4.498856 20 C 7.398286 4.104930 2.352436 4.137920 4.651519 21 C 5.973707 3.806113 6.089245 4.213099 1.340199 22 C 1.716439 5.984316 10.140368 5.146967 5.882996 23 C 7.482404 3.586292 1.341979 4.990851 4.980455 24 C 3.982000 7.607258 11.130012 5.192368 6.598444 25 C 7.103111 5.358706 6.590315 4.030713 2.090724 26 C 4.704289 8.694152 12.429101 6.560138 7.734551 27 C 4.972034 8.028651 11.072758 4.900708 6.654014 28 C 6.077263 9.966073 13.533547 7.478237 8.743840 29 C 6.288565 9.389252 12.294172 6.068287 7.800745 30 C 6.761106 10.281465 13.475465 7.269610 8.776199 31 C 8.190989 11.675572 14.740244 8.497011 10.013228 32 H 2.769560 2.323301 6.055479 3.302971 4.109182 33 H 3.307901 3.873642 7.430313 2.591605 2.073604 34 H 3.421694 2.289600 6.338428 3.353478 2.059811 35 H 4.373709 4.944154 6.947438 2.524714 5.193523 36 H 4.778747 3.913562 5.458862 3.100347 5.179618 37 H 3.806117 4.597458 7.070038 3.842746 5.940841 38 H 5.232146 4.595928 6.388155 0.976243 2.456185 39 H 6.478038 4.487078 4.492565 2.333285 3.859429 40 H 6.916153 2.572587 2.607653 5.834664 5.198117 41 H 8.356038 5.187761 2.591623 4.761094 5.448748 42 H 5.871225 3.439383 6.122857 4.886802 2.129362 43 H 2.452216 6.796236 11.098894 6.191218 6.709799 44 H 8.040922 6.359068 7.080979 4.627118 3.131971 45 H 4.434234 8.668537 12.661863 7.058934 7.991864 46 H 4.900542 7.409719 10.152750 3.966516 5.986739 47 H 6.776526 10.823517 14.525017 8.518330 9.655452 48 H 7.110699 9.865506 12.416049 6.217327 8.093884 6 7 8 9 10 6 N 0.000000 7 N 5.091090 0.000000 8 N 6.943930 2.249249 0.000000 9 N 7.608867 10.667297 12.631058 0.000000 10 C 3.221918 2.980875 4.500699 10.364728 0.000000 11 C 2.492924 4.460388 5.940390 10.043059 1.559592 12 C 3.561006 2.435276 3.608053 10.391158 1.545828 13 C 4.666324 3.413802 4.405507 11.811225 1.534891 14 C 3.026518 5.387670 7.027876 10.099305 2.552696 15 C 1.294373 4.905196 6.494147 8.864567 2.558479 16 C 5.506434 4.292006 4.672020 12.901723 2.568706 17 C 5.500304 3.695734 4.729610 12.215308 2.549987 18 C 1.380366 6.003908 7.746040 6.860264 4.438969 19 C 6.836772 5.210046 5.218858 14.201808 3.858688 20 C 6.832769 4.716171 5.267128 13.571415 3.841395 21 C 6.034407 2.196545 1.321286 12.220449 3.606517 22 C 2.310260 6.499741 7.947679 7.763657 4.817707 23 C 7.384750 5.360208 5.474095 14.481918 4.324253 24 C 2.458788 6.709646 8.583348 5.385936 5.545641 25 C 6.394115 1.319677 1.353617 11.693471 4.130880 26 C 3.742612 7.898490 9.660848 4.826412 6.834235 27 C 2.833886 6.489087 8.544271 4.828019 5.596189 28 C 4.876887 8.748262 10.576664 3.505721 7.929544 29 C 4.217170 7.494964 9.563759 3.506777 6.886701 30 C 5.069898 8.570766 10.535063 2.591270 7.955508 31 C 6.469613 9.701306 11.670288 1.157428 9.276414 32 H 3.324954 4.972411 6.095365 10.932457 2.140340 33 H 2.942995 2.741409 4.157406 9.412118 2.159262 34 H 4.036612 3.306757 3.916435 11.069127 2.190085 35 H 2.797781 5.294354 7.174473 9.316032 2.829230 36 H 4.062769 5.511806 6.988091 11.061843 2.770418 37 H 3.260717 6.392105 7.985261 10.147181 3.500217 38 H 3.783956 1.940629 4.073974 9.691586 1.941837 39 H 5.282364 3.550596 4.970843 11.523338 2.715781 40 H 7.563376 6.043112 5.768032 15.035097 4.718910 41 H 7.580671 5.294285 5.856861 13.992280 4.713363 42 H 6.379739 3.225871 2.149358 12.819328 4.014979 43 H 3.352576 7.361458 8.691622 7.730174 5.837378 44 H 7.103998 2.100444 2.149675 11.862805 4.965931 45 H 4.101927 8.321546 9.928335 5.627722 7.128813 46 H 2.453409 5.730346 7.871918 5.646261 4.809148 47 H 5.841964 9.704116 11.456583 3.487292 8.910261 48 H 4.845876 7.616535 9.747246 3.488951 7.208557 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077196 0.000000 15 C 1.508080 2.906741 3.876379 2.488181 0.000000 16 C 3.152118 3.094143 1.391767 3.825869 4.481562 17 C 3.570613 3.639055 1.393805 3.635757 4.923976 18 C 3.676831 4.440473 5.910913 4.280966 2.220089 19 C 4.429688 4.394152 2.446938 4.845311 5.816621 20 C 4.740552 4.799803 2.435483 4.689436 6.171571 21 C 4.906253 2.534603 3.628642 6.128204 5.434298 22 C 3.915983 4.587318 6.198002 4.752697 2.437069 23 C 5.062493 5.077512 2.789383 5.183536 6.521021 24 C 4.943356 5.555347 7.045890 5.336038 3.586066 25 C 5.647307 3.482067 4.227177 6.576376 6.158368 26 C 6.168683 6.700501 8.340290 6.599748 4.727589 27 C 5.221021 5.785571 7.051748 5.389589 4.120841 28 C 7.358859 7.821067 9.440778 7.676080 5.973972 29 C 6.581539 7.050263 8.319496 6.659498 5.504702 30 C 7.539536 7.976938 9.435058 7.705176 6.302076 31 C 8.918548 9.301023 10.737485 9.016329 7.717571 32 H 1.092618 2.820457 2.629915 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148505 2.583266 34 H 2.761979 1.088466 2.830900 4.234243 3.117338 35 H 2.165059 4.180548 3.548281 1.089608 2.745075 36 H 2.173335 4.243958 2.709037 1.091597 3.443627 37 H 2.164290 4.701711 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778455 3.760830 39 H 3.764696 3.876369 2.128195 3.649036 4.958605 40 H 5.137196 5.075627 3.422139 5.619742 6.451418 41 H 5.626339 5.709205 3.420811 5.397533 7.033210 42 H 5.096077 2.872843 3.941514 6.406548 5.613171 43 H 4.950038 5.467487 7.200234 5.791711 3.496165 44 H 6.496047 4.465614 5.023395 7.292469 6.999136 45 H 6.352836 6.887179 8.609816 6.897978 4.855222 46 H 4.568584 5.174237 6.202500 4.638937 3.713054 47 H 8.297399 8.728799 10.425965 8.646571 6.869731 48 H 7.043977 7.472105 8.564471 6.993522 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633058 6.826974 0.000000 19 C 1.381734 2.781346 7.990100 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758076 4.310708 6.812292 4.515537 4.990884 22 C 6.652830 7.302867 1.365149 8.000027 8.562578 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907545 7.806802 1.474515 9.258147 9.173345 25 C 4.882515 4.336145 7.258631 5.549843 5.060486 26 C 9.118974 9.163339 2.508882 10.482213 10.525471 27 C 8.100475 7.582956 2.482649 9.404667 8.955321 28 C 10.311680 10.155810 3.777637 11.668602 11.532145 29 C 9.419420 8.749924 3.760812 10.707151 10.112901 30 C 10.450091 9.974530 4.269019 11.774551 11.348907 31 C 11.799216 11.195616 5.702844 13.109793 12.561102 32 H 2.730338 3.847396 4.308751 3.954216 4.807950 33 H 4.129571 4.489627 3.619946 5.458294 5.741314 34 H 2.886437 4.124121 4.769265 4.158716 5.113075 35 H 4.558237 3.852408 4.094877 5.580390 5.004145 36 H 3.371895 3.011339 5.346890 4.154562 3.853847 37 H 4.539829 4.635411 4.297725 5.500929 5.579134 38 H 4.019240 2.902834 4.940676 5.075033 4.221753 39 H 3.346577 1.082517 6.628935 3.863807 2.145902 40 H 2.150235 3.863638 8.634772 1.082349 3.406734 41 H 3.833451 2.163846 8.932693 3.394930 1.083091 42 H 3.696366 4.807714 7.076377 4.381802 5.368622 43 H 7.572338 8.342224 2.208861 8.907807 9.588277 44 H 5.767004 4.884365 7.970778 6.329748 5.514293 45 H 9.243737 9.554890 2.738302 10.607398 10.889568 46 H 7.335651 6.621371 2.669119 8.596794 7.983865 47 H 11.243936 11.186322 4.651800 12.608713 12.560762 48 H 9.755731 8.829135 4.627757 10.990554 10.160934 21 22 23 24 25 21 C 0.000000 22 C 6.877806 0.000000 23 C 5.057554 8.841451 0.000000 24 C 7.794937 2.536577 9.798862 0.000000 25 C 2.090439 7.685003 5.602176 7.940324 0.000000 26 C 8.857020 3.024696 11.097468 1.399334 9.079452 27 C 7.922820 3.767704 9.755923 1.398602 7.708871 28 C 9.882716 4.405924 12.201027 2.419729 9.891848 29 C 9.052082 4.948738 10.989663 2.419707 8.645787 30 C 9.974020 5.208874 12.155765 2.794667 9.697384 31 C 11.198656 6.619077 13.430796 4.228509 10.770573 32 H 4.946473 4.216074 4.823765 5.691126 6.037478 33 H 3.196440 3.838684 6.118601 4.634742 3.873736 34 H 2.646112 4.602986 5.098844 6.028111 4.138329 35 H 6.405433 4.860634 5.737948 4.898930 6.527629 36 H 6.158861 5.777562 4.330557 6.398324 6.582418 37 H 7.007855 4.626075 5.936659 5.362735 7.594298 38 H 3.697732 5.684355 5.121585 5.621472 3.161265 39 H 4.699155 7.294519 3.367809 7.439047 4.285025 40 H 5.021380 8.493840 2.159851 9.967290 6.293853 41 H 5.777352 9.439229 2.140006 9.853108 5.529353 42 H 1.080589 6.935189 5.160588 8.175296 3.149344 43 H 7.616484 1.079278 9.812372 2.940953 8.493897 44 H 3.134861 8.510277 6.188788 8.512295 1.080665 45 H 9.031909 2.728240 11.339632 2.159879 9.482261 46 H 7.297642 4.030391 8.850701 2.142379 6.971126 47 H 10.747669 5.066262 13.191204 3.402144 10.819020 48 H 9.357772 5.889133 11.141957 3.402305 8.718907 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140785 8.073322 7.518212 8.387593 33 H 5.729857 4.912588 6.821084 6.148340 7.004263 34 H 7.064851 6.465839 8.276929 7.770531 8.591717 35 H 6.222854 4.700783 7.164998 5.885090 7.023193 36 H 7.680218 6.374588 8.740132 7.612996 8.713972 37 H 6.504141 5.571695 7.605249 6.821224 7.746627 38 H 6.953991 5.251467 7.800878 6.323422 7.529335 39 H 8.825431 7.036135 9.710167 8.110564 9.395166 40 H 11.131890 10.222908 12.367280 11.552752 12.563523 41 H 11.230163 9.506846 12.165141 10.587584 11.875873 42 H 9.166817 8.467201 10.273061 9.652168 10.496981 43 H 2.914289 4.308194 4.247705 5.307126 5.285072 44 H 9.651577 8.130392 10.352802 8.945516 10.031708 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323011 3.266362 0.000000 34 H 9.955397 2.609240 1.777474 0.000000 35 H 8.269978 3.056907 4.252497 4.737691 0.000000 36 H 9.998127 2.499119 4.718427 4.534227 1.773728 37 H 9.061824 2.475841 4.855540 4.874939 1.772307 38 H 8.696750 4.038326 2.602120 3.469906 3.476141 39 H 10.547023 4.309729 4.531630 4.586279 3.548044 40 H 13.925682 4.478115 6.132917 4.635864 6.449550 41 H 13.025596 5.787434 6.596934 6.114251 5.568004 42 H 11.768171 4.909008 3.577179 2.545421 6.839460 43 H 6.624424 5.149970 4.681332 5.387652 5.914985 44 H 11.007192 6.968968 4.770271 5.190431 7.125857 45 H 4.580119 6.836554 5.939422 7.089141 6.680778 46 H 4.595369 5.573778 4.417095 5.955104 3.853247 47 H 2.673005 8.950168 7.712429 9.118765 8.180586 48 H 2.673250 8.046663 6.631782 8.289454 6.106335 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979969 4.813311 0.000000 39 H 3.160103 4.704806 2.417814 0.000000 40 H 4.958593 6.145962 6.051969 4.946065 0.000000 41 H 4.520977 6.285802 4.772440 2.497970 4.292602 42 H 6.427916 7.183839 4.527285 5.369715 4.667909 43 H 6.811893 5.585108 6.679995 8.355056 9.333332 44 H 7.265419 8.341870 3.684970 4.668814 7.108450 45 H 7.984089 6.705813 7.484106 9.328880 11.167672 46 H 5.551018 4.970134 4.332475 6.017767 9.468305 47 H 9.722214 8.513517 8.833329 10.767389 13.269061 48 H 7.862523 7.240400 6.401257 8.083086 11.894681 41 42 43 44 45 41 H 0.000000 42 H 6.243822 0.000000 43 H 10.483846 7.600779 0.000000 44 H 5.794011 4.164927 9.321566 0.000000 45 H 11.664743 9.218127 2.254613 10.136958 0.000000 46 H 8.489357 7.909330 4.778115 7.366475 4.288357 47 H 13.215244 11.089575 4.697721 11.287718 2.452660 48 H 10.532383 10.049490 6.327484 8.897863 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747187 0.0627368 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4857426598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3536. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3283 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3536. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2257 2123. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002750 -0.000001881 2 9 0.000000380 -0.000002018 -0.000000369 3 9 -0.000000245 0.000001189 0.000000334 4 8 -0.000000288 0.000001295 0.000000512 5 7 0.000000006 -0.000000965 0.000002823 6 7 0.000000297 -0.000000157 -0.000001317 7 7 -0.000000249 0.000000268 0.000003187 8 7 0.000000170 -0.000000894 0.000004781 9 7 -0.000000382 0.000002094 -0.000000539 10 6 0.000000003 0.000000049 0.000000167 11 6 0.000000028 -0.000000296 -0.000001446 12 6 0.000000167 -0.000001149 0.000001221 13 6 -0.000000108 0.000000380 0.000000185 14 6 -0.000000073 0.000000916 -0.000002475 15 6 0.000000235 -0.000000971 -0.000001422 16 6 0.000000067 -0.000000696 -0.000000076 17 6 -0.000000304 0.000001720 0.000000569 18 6 0.000000126 -0.000001062 -0.000001521 19 6 0.000000149 -0.000000425 0.000000009 20 6 -0.000000415 0.000002015 0.000000556 21 6 0.000000230 -0.000001512 0.000003536 22 6 0.000000561 -0.000002438 -0.000001843 23 6 -0.000000174 0.000000929 0.000000264 24 6 0.000000106 -0.000000399 -0.000001327 25 6 -0.000000417 0.000000406 0.000004716 26 6 0.000000244 -0.000001144 -0.000001610 27 6 -0.000000172 0.000000977 -0.000000760 28 6 0.000000155 -0.000000521 -0.000001324 29 6 -0.000000342 0.000001637 -0.000000635 30 6 -0.000000175 0.000000893 -0.000000906 31 6 -0.000000157 0.000001564 -0.000000784 32 1 0.000000297 -0.000001186 -0.000001751 33 1 0.000000203 -0.000001237 0.000001283 34 1 0.000000367 -0.000002163 0.000000891 35 1 -0.000000247 0.000001794 -0.000002135 36 1 -0.000000158 0.000001366 -0.000002425 37 1 0.000000020 0.000000606 -0.000003545 38 1 -0.000000312 0.000001370 0.000001608 39 1 -0.000000487 0.000002556 0.000000705 40 1 0.000000244 -0.000001296 -0.000000252 41 1 -0.000000611 0.000003076 0.000000785 42 1 0.000000393 -0.000002589 0.000003242 43 1 0.000000675 -0.000003299 -0.000002008 44 1 -0.000000395 0.000001057 0.000005425 45 1 0.000000487 -0.000002225 -0.000001983 46 1 -0.000000259 0.000001578 -0.000000571 47 1 0.000000277 -0.000001083 -0.000001650 48 1 -0.000000486 0.000002741 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005425 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000064 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 87 DE= -8.19D-12 DEPred=-9.39D-12 R= 8.72D-01 Trust test= 8.72D-01 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00123 0.00285 0.00319 0.00352 0.00535 Eigenvalues --- 0.00671 0.01011 0.01256 0.01528 0.01589 Eigenvalues --- 0.01830 0.01857 0.02045 0.02118 0.02132 Eigenvalues --- 0.02173 0.02186 0.02202 0.02217 0.02221 Eigenvalues --- 0.02231 0.02237 0.02245 0.02267 0.02278 Eigenvalues --- 0.02296 0.02308 0.02313 0.02330 0.02507 Eigenvalues --- 0.02534 0.02664 0.02913 0.02958 0.03935 Eigenvalues --- 0.04947 0.04992 0.05432 0.05585 0.05681 Eigenvalues --- 0.05736 0.05865 0.06357 0.06668 0.07311 Eigenvalues --- 0.07557 0.08219 0.08491 0.09365 0.12388 Eigenvalues --- 0.14614 0.14787 0.15152 0.15983 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16012 0.16017 Eigenvalues --- 0.16044 0.16093 0.16160 0.16705 0.17017 Eigenvalues --- 0.17834 0.19084 0.20616 0.21859 0.22010 Eigenvalues --- 0.22659 0.22829 0.23178 0.23923 0.24055 Eigenvalues --- 0.24136 0.24564 0.24870 0.24953 0.25035 Eigenvalues --- 0.25125 0.25873 0.26269 0.26749 0.27239 Eigenvalues --- 0.27806 0.28611 0.29535 0.30034 0.31354 Eigenvalues --- 0.32198 0.32537 0.33909 0.34570 0.34663 Eigenvalues --- 0.34740 0.34793 0.34945 0.34990 0.35156 Eigenvalues --- 0.35514 0.35535 0.35591 0.35624 0.35653 Eigenvalues --- 0.35694 0.35747 0.35800 0.36004 0.36222 Eigenvalues --- 0.36310 0.40772 0.42228 0.42707 0.42872 Eigenvalues --- 0.43276 0.43303 0.44795 0.45929 0.46388 Eigenvalues --- 0.46822 0.47101 0.47580 0.48024 0.48180 Eigenvalues --- 0.48365 0.49440 0.49733 0.50734 0.52334 Eigenvalues --- 0.53051 0.53653 0.55396 0.56432 0.61400 Eigenvalues --- 0.63591 0.66927 1.30034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-8.55745807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70378 0.29622 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 -0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 0.00000 0.00000 2.04216 R43 2.61415 0.00000 -0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 0.00000 0.00000 2.04582 R47 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R50 2.04820 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1.92813 A55 2.14383 -0.00000 -0.00000 -0.00000 -0.00000 2.14383 A56 2.21121 -0.00000 -0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 0.00000 -0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 -0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 -0.00000 0.00000 0.00000 0.00000 2.24979 A60 2.06847 -0.00000 -0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 -0.00000 0.00000 -0.00000 -0.00000 2.13127 A63 2.12227 -0.00000 0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 0.00000 -0.00000 0.00000 0.00000 2.07461 A66 1.99955 -0.00000 -0.00000 0.00000 -0.00000 1.99955 A67 2.12559 -0.00000 -0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 0.00000 -0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 -0.00000 -0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 -0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10834 -0.00000 -0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 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0.00162 D80 -3.13980 0.00000 -0.00000 0.00000 0.00000 -3.13980 D81 -0.00055 0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D83 3.13258 0.00000 -0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 -0.00000 -0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 -0.00000 -0.00000 -0.00000 -0.00000 0.00187 D86 -3.13368 0.00000 -0.00000 0.00000 0.00000 -3.13368 D87 3.13831 -0.00000 -0.00000 -0.00000 -0.00000 3.13831 D88 0.00276 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D89 -3.03092 -0.00000 -0.00000 0.00001 0.00001 -3.03091 D90 0.11139 -0.00000 -0.00000 0.00001 0.00001 0.11140 D91 0.11603 -0.00000 -0.00000 0.00001 0.00001 0.11604 D92 -3.02485 0.00000 -0.00000 0.00001 0.00001 -3.02484 D93 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D96 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14100 -0.00000 -0.00000 -0.00000 -0.00000 3.14100 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 -0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D102 0.01327 0.00000 0.00000 0.00000 0.00000 0.01327 D103 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D104 -3.12903 -0.00000 -0.00000 0.00000 0.00000 -3.12903 D105 3.13683 -0.00000 -0.00000 -0.00000 -0.00000 3.13683 D106 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00407 -0.00000 -0.00000 -0.00000 -0.00000 -0.00407 D108 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D109 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 0.00000 -0.00000 -0.00000 3.13150 D112 -0.00647 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D113 0.00066 -0.00000 -0.00000 0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.819475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747300 -1.743866 2.565061 2 9 0 -3.543908 -1.092358 1.743325 3 9 0 -7.012277 -1.094038 -1.394614 4 8 0 -0.864939 0.257795 -1.278728 5 7 0 -2.114312 2.041053 0.697235 6 7 0 1.541047 -1.028297 0.241963 7 7 0 -1.823926 2.732757 -0.429269 8 7 0 -3.466164 3.759451 0.714441 9 7 0 8.629785 0.991875 -1.645772 10 6 0 -1.554003 -0.222519 -0.148067 11 6 0 -0.891261 -1.574443 0.258630 12 6 0 -1.417087 0.803480 1.000047 13 6 0 -3.033844 -0.459035 -0.479761 14 6 0 -0.807076 -2.534120 -0.932197 15 6 0 0.474432 -1.400018 0.874069 16 6 0 -3.958613 -0.880193 0.471261 17 6 0 -3.520160 -0.263919 -1.771319 18 6 0 2.646793 -0.984830 1.067097 19 6 0 -5.295202 -1.101223 0.199476 20 6 0 -4.854846 -0.472626 -2.096965 21 6 0 -3.095931 2.667857 1.360312 22 6 0 2.403124 -1.339602 2.362626 23 6 0 -5.719298 -0.887638 -1.100485 24 6 0 3.942746 -0.568977 0.499853 25 6 0 -2.662267 3.750469 -0.374571 26 6 0 5.123742 -0.629195 1.248022 27 6 0 4.000738 -0.101133 -0.816903 28 6 0 6.329854 -0.228390 0.701853 29 6 0 5.202445 0.301314 -1.373843 30 6 0 6.374288 0.240275 -0.614992 31 6 0 7.622226 0.656015 -1.185706 32 1 0 -1.536918 -2.014347 1.022452 33 1 0 -0.359580 1.030076 1.142968 34 1 0 -1.830276 0.414714 1.928968 35 1 0 -0.148696 -2.126474 -1.698751 36 1 0 -1.794602 -2.698547 -1.367332 37 1 0 -0.410386 -3.498530 -0.607855 38 1 0 -1.055015 1.212078 -1.357890 39 1 0 -2.820823 0.052989 -2.534431 40 1 0 -5.976133 -1.427320 0.975023 41 1 0 -5.224484 -0.319217 -3.103404 42 1 0 -3.498400 2.302346 2.294171 43 1 0 3.089270 -1.380447 3.194718 44 1 0 -2.688765 4.508195 -1.144628 45 1 0 5.108291 -0.998758 2.266734 46 1 0 3.087340 -0.056627 -1.396345 47 1 0 7.239446 -0.279415 1.288845 48 1 0 5.237921 0.664183 -2.394542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417486 0.000000 3 F 8.735693 4.677205 0.000000 4 O 4.623924 4.258238 6.295287 0.000000 5 N 5.099334 3.599488 6.180184 2.940301 0.000000 6 N 2.557119 5.302354 8.708734 3.123348 4.794771 7 N 5.968029 4.723347 6.518837 2.786876 1.353436 8 N 7.173881 4.960312 6.370194 4.795903 2.186479 9 N 9.346067 12.807374 15.782529 9.530130 11.046542 10 C 3.869310 2.879880 5.666231 1.408511 2.480370 11 C 2.834292 3.077867 6.358525 2.391915 3.841879 12 C 3.690909 2.944492 6.375039 2.407375 1.452379 13 C 5.021831 2.367145 4.131357 2.419988 2.912266 14 C 3.907864 4.089907 6.386875 2.813933 5.029524 15 C 1.747038 4.122780 7.828879 3.029322 4.309737 16 C 5.222600 1.354674 3.584979 3.732063 3.462107 17 C 6.261441 3.611038 3.609139 2.750460 3.658286 18 C 2.535371 6.228453 9.968429 4.402189 5.653396 19 C 6.520799 2.334647 2.342973 4.864077 4.498857 20 C 7.398282 4.104930 2.352437 4.137920 4.651522 21 C 5.973705 3.806127 6.089272 4.213106 1.340199 22 C 1.716439 5.984301 10.140361 5.146977 5.882991 23 C 7.482396 3.586292 1.341978 4.990850 4.980457 24 C 3.982000 7.607242 11.130014 5.192373 6.598421 25 C 7.103120 5.358708 6.590320 4.030715 2.090724 26 C 4.704288 8.694136 12.429101 6.560146 7.734534 27 C 4.972034 8.028635 11.072764 4.900707 6.653977 28 C 6.077262 9.966056 13.533550 7.478243 8.743816 29 C 6.288564 9.389235 12.294180 6.068285 7.800704 30 C 6.761105 10.281448 13.475471 7.269612 8.776165 31 C 8.190988 11.675555 14.740251 8.497012 10.013190 32 H 2.769559 2.323301 6.055471 3.302971 4.109187 33 H 3.307913 3.873642 7.430313 2.591605 2.073605 34 H 3.421693 2.289599 6.338427 3.353478 2.059811 35 H 4.373705 4.944163 6.947457 2.524710 5.193522 36 H 4.778744 3.913579 5.458876 3.100335 5.179619 37 H 3.806111 4.597464 7.070045 3.842742 5.940842 38 H 5.232159 4.595927 6.388151 0.976243 2.456185 39 H 6.478040 4.487078 4.492565 2.333284 3.859432 40 H 6.916139 2.572588 2.607652 5.834664 5.198119 41 H 8.356035 5.187761 2.591623 4.761094 5.448751 42 H 5.871217 3.439407 6.122899 4.886810 2.129362 43 H 2.452216 6.796219 11.098885 6.191229 6.709795 44 H 8.040933 6.359067 7.080978 4.627118 3.131971 45 H 4.434233 8.668521 12.661860 7.058945 7.991856 46 H 4.900541 7.409705 10.152758 3.966511 5.986695 47 H 6.776526 10.823500 14.525018 8.518338 9.655432 48 H 7.110699 9.865490 12.416059 6.217322 8.093836 6 7 8 9 10 6 N 0.000000 7 N 5.091083 0.000000 8 N 6.943913 2.249249 0.000000 9 N 7.608867 10.667269 12.630997 0.000000 10 C 3.221915 2.980870 4.500707 10.364720 0.000000 11 C 2.492925 4.460386 5.940396 10.043060 1.559592 12 C 3.560991 2.435277 3.608054 10.391126 1.545828 13 C 4.666324 3.413794 4.405524 11.811223 1.534891 14 C 3.026522 5.387663 7.027887 10.099316 2.552696 15 C 1.294373 4.905198 6.494143 8.864567 2.558479 16 C 5.506430 4.291999 4.672038 12.901715 2.568706 17 C 5.500308 3.695724 4.729632 12.215316 2.549987 18 C 1.380366 6.003906 7.746019 6.860264 4.438967 19 C 6.836770 5.210036 5.218880 14.201805 3.858688 20 C 6.832774 4.716161 5.267155 13.571426 3.841395 21 C 6.034387 2.196545 1.321286 12.220389 3.606525 22 C 2.310260 6.499749 7.947666 7.763656 4.817708 23 C 7.384752 5.360198 5.474121 14.481923 4.324253 24 C 2.458788 6.709636 8.583314 5.385936 5.545636 25 C 6.394105 1.319677 1.353617 11.693428 4.130882 26 C 3.742612 7.898488 9.660818 4.826412 6.834232 27 C 2.833887 6.489060 8.544223 4.828019 5.596180 28 C 4.876887 8.748254 10.576625 3.505720 7.929540 29 C 4.217171 7.494933 9.563703 3.506777 6.886691 30 C 5.069898 8.570745 10.535012 2.591270 7.955501 31 C 6.469613 9.701280 11.670230 1.157428 9.276406 32 H 3.324955 4.972410 6.095375 10.932459 2.140340 33 H 2.942973 2.741415 4.157401 9.412079 2.159262 34 H 4.036593 3.306757 3.916435 11.069091 2.190084 35 H 2.797784 5.294346 7.174482 9.316042 2.829232 36 H 4.062772 5.511795 6.988106 11.061853 2.770417 37 H 3.260726 6.392099 7.985270 10.147202 3.500217 38 H 3.783959 1.940625 4.073979 9.691580 1.941836 39 H 5.282371 3.550587 4.970864 11.523352 2.715781 40 H 7.563372 6.043104 5.768053 15.035090 4.718910 41 H 7.580678 5.294274 5.856889 13.992299 4.713363 42 H 6.379715 3.225871 2.149358 12.819258 4.014991 43 H 3.352576 7.361468 8.691607 7.730173 5.837379 44 H 7.103991 2.100444 2.149676 11.862767 4.965931 45 H 4.101926 8.321554 9.928315 5.627722 7.128813 46 H 2.453410 5.730308 7.871867 5.646261 4.809136 47 H 5.841964 9.704112 11.456547 3.487292 8.910258 48 H 4.845877 7.616494 9.747182 3.488952 7.208545 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531710 3.904516 3.077202 0.000000 15 C 1.508080 2.906736 3.876378 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825879 4.481558 17 C 3.570612 3.639055 1.393805 3.635761 4.923978 18 C 3.676831 4.440458 5.910911 4.280968 2.220089 19 C 4.429688 4.394153 2.446938 4.845322 5.816616 20 C 4.740552 4.799804 2.435483 4.689443 6.171572 21 C 4.906260 2.534603 3.628661 6.128215 5.434292 22 C 3.915983 4.587312 6.197999 4.752696 2.437069 23 C 5.062493 5.077513 2.789383 5.183545 6.521019 24 C 4.943356 5.555326 7.045888 5.336044 3.586066 25 C 5.647309 3.482068 4.227181 6.576377 6.158369 26 C 6.168683 6.700485 8.340288 6.599750 4.727589 27 C 5.221022 5.785539 7.051745 5.389601 4.120841 28 C 7.358859 7.821046 9.440776 7.676085 5.973972 29 C 6.581541 7.050229 8.319493 6.659510 5.504702 30 C 7.539537 7.976909 9.435056 7.705185 6.302077 31 C 8.918549 9.300992 10.737483 9.016339 7.717572 32 H 1.092618 2.820462 2.629911 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148500 2.583261 34 H 2.761979 1.088466 2.830899 4.234244 3.117329 35 H 2.165059 4.180544 3.548291 1.089608 2.745074 36 H 2.173335 4.243959 2.709044 1.091597 3.443627 37 H 2.164290 4.701711 4.017148 1.092084 2.717123 38 H 3.225624 2.420313 2.734866 3.778450 3.760837 39 H 3.764695 3.876370 2.128195 3.649035 4.958609 40 H 5.137197 5.075627 3.422139 5.619754 6.451412 41 H 5.626338 5.709205 3.420811 5.397539 7.033212 42 H 5.096086 2.872842 3.941540 6.406565 5.613161 43 H 4.950038 5.467483 7.200231 5.791710 3.496165 44 H 6.496048 4.465614 5.023395 7.292467 6.999138 45 H 6.352835 6.887170 8.609814 6.897975 4.855221 46 H 4.568586 5.174200 6.202496 4.638953 3.713055 47 H 8.297399 8.728782 10.425964 8.646574 6.869731 48 H 7.043978 7.472066 8.564467 6.993539 6.134784 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633051 6.826977 0.000000 19 C 1.381734 2.781346 7.990093 0.000000 20 C 2.750478 1.389601 8.157709 2.421299 0.000000 21 C 3.758097 4.310730 6.812267 4.515561 4.990910 22 C 6.652821 7.302868 1.365150 8.000017 8.562577 23 C 2.360180 2.382279 8.642878 1.383971 1.382926 24 C 7.907538 7.806807 1.474515 9.258142 9.173351 25 C 4.882517 4.336150 7.258622 5.549846 5.060492 26 C 9.118966 9.163344 2.508882 10.482206 10.525477 27 C 8.100468 7.582962 2.482649 9.404664 8.955330 28 C 10.311672 10.155816 3.777637 11.668596 11.532152 29 C 9.419413 8.749932 3.760812 10.707148 10.112912 30 C 10.450083 9.974537 4.269019 11.774547 11.348917 31 C 11.799208 11.195624 5.702844 13.109789 12.561113 32 H 2.730334 3.847389 4.308751 3.954211 4.807943 33 H 4.129571 4.489627 3.619928 5.458294 5.741315 34 H 2.886437 4.124121 4.769244 4.158716 5.113075 35 H 4.558249 3.852420 4.094878 5.580406 5.004161 36 H 3.371910 3.011340 5.346892 4.154580 3.853853 37 H 4.539835 4.635412 4.297732 5.500936 5.579137 38 H 4.019237 2.902831 4.940683 5.075030 4.221750 39 H 3.346577 1.082517 6.628943 3.863807 2.145902 40 H 2.150235 3.863638 8.634763 1.082349 3.406734 41 H 3.833451 2.163846 8.932699 3.394930 1.083091 42 H 3.696398 4.807744 7.076343 4.381841 5.368659 43 H 7.572327 8.342225 2.208861 8.907795 9.588275 44 H 5.767004 4.884366 7.970773 6.329746 5.514293 45 H 9.243729 9.554895 2.738301 10.607389 10.889572 46 H 7.335644 6.621377 2.669118 8.596792 7.983874 47 H 11.243928 11.186329 4.651800 12.608707 12.560770 48 H 9.755725 8.829142 4.627757 10.990553 10.160946 21 22 23 24 25 21 C 0.000000 22 C 6.877788 0.000000 23 C 5.057581 8.841445 0.000000 24 C 7.794900 2.536577 9.798863 0.000000 25 C 2.090439 7.685003 5.602180 7.940305 0.000000 26 C 8.856986 3.024696 11.097468 1.399334 9.079439 27 C 7.922771 3.767703 9.755927 1.398602 7.708835 28 C 9.882674 4.405924 12.201028 2.419729 9.891828 29 C 9.052026 4.948737 10.989668 2.419707 8.645745 30 C 9.973968 5.208874 12.155769 2.794667 9.697350 31 C 11.198599 6.619077 13.430800 4.228509 10.770534 32 H 4.946484 4.216074 4.823758 5.691127 6.037482 33 H 3.196433 3.838681 6.118602 4.634714 3.873737 34 H 2.646111 4.602973 5.098843 6.028084 4.138329 35 H 6.405441 4.860632 5.737965 4.898933 6.527630 36 H 6.158879 5.777562 4.330570 6.398328 6.582418 37 H 7.007865 4.626075 5.936665 5.362747 7.594299 38 H 3.697737 5.684368 5.121581 5.621475 3.161267 39 H 4.699175 7.294525 3.367809 7.439058 4.285031 40 H 5.021403 8.493827 2.159850 9.967281 6.293855 41 H 5.777379 9.439231 2.140006 9.853118 5.529360 42 H 1.080589 6.935161 5.160628 8.175251 3.149344 43 H 7.616464 1.079278 9.812365 2.940952 8.493898 44 H 3.134861 8.510282 6.188787 8.512281 1.080665 45 H 9.031884 2.728240 11.339629 2.159879 9.482259 46 H 7.297590 4.030390 8.850706 2.142379 6.971083 47 H 10.747630 5.066262 13.191205 3.402144 10.819004 48 H 9.357710 5.889132 11.141965 3.402305 8.718854 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140786 8.073322 7.518213 8.387594 33 H 5.729838 4.912546 6.821059 6.148296 7.004226 34 H 7.064829 6.465805 8.276902 7.770494 8.591684 35 H 6.222854 4.700794 7.165000 5.885102 7.023201 36 H 7.680220 6.374598 8.740136 7.613006 8.713980 37 H 6.504147 5.571717 7.605260 6.821248 7.746645 38 H 6.953999 5.251460 7.800883 6.323413 7.529332 39 H 8.825442 7.036146 9.710179 8.110576 9.395178 40 H 11.131880 10.222902 12.367270 11.552746 12.563515 41 H 11.230172 9.506859 12.165153 10.587600 11.875889 42 H 9.166771 8.467146 10.273007 9.652106 10.496920 43 H 2.914289 4.308193 4.247705 5.307125 5.285071 44 H 9.651571 8.130361 10.352788 8.945478 10.031679 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322973 3.266368 0.000000 34 H 9.955361 2.609247 1.777474 0.000000 35 H 8.269987 3.056907 4.252487 4.737689 0.000000 36 H 9.998136 2.499120 4.718423 4.534232 1.773728 37 H 9.061844 2.475839 4.855537 4.874941 1.772307 38 H 8.696745 4.038326 2.602123 3.469907 3.476137 39 H 10.547036 4.309722 4.531630 4.586279 3.548053 40 H 13.925674 4.478111 6.132917 4.635864 6.449566 41 H 13.025614 5.787426 6.596935 6.114251 5.568021 42 H 11.768104 4.909024 3.577168 2.545420 6.839473 43 H 6.624423 5.149969 4.681331 5.387639 5.914982 44 H 11.007158 6.968970 4.770274 5.190431 7.125856 45 H 4.580119 6.836553 5.939413 7.089125 6.680773 46 H 4.595369 5.573779 4.417046 5.955067 3.853264 47 H 2.673004 8.950169 7.712408 9.118741 8.180586 48 H 2.673250 8.046665 6.631732 8.289414 6.106351 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979957 4.813307 0.000000 39 H 3.160095 4.704805 2.417811 0.000000 40 H 4.958613 6.145971 6.051967 4.946065 0.000000 41 H 4.520979 6.285804 4.772436 2.497970 4.292602 42 H 6.427944 7.183854 4.527291 5.369741 4.667947 43 H 6.811893 5.585108 6.680009 8.355063 9.333315 44 H 7.265414 8.341869 3.684971 4.668816 7.108449 45 H 7.984087 6.705812 7.484119 9.328890 11.167660 46 H 5.551031 4.970161 4.332459 6.017777 9.468302 47 H 9.722216 8.513524 8.833337 10.767401 13.269050 48 H 7.862537 7.240428 6.401241 8.083098 11.894678 41 42 43 44 45 41 H 0.000000 42 H 6.243859 0.000000 43 H 10.483847 7.600746 0.000000 44 H 5.794012 4.164927 9.321573 0.000000 45 H 11.664750 9.218089 2.254614 10.136962 0.000000 46 H 8.489371 7.909275 4.778113 7.366434 4.288357 47 H 13.215256 11.089522 4.697721 11.287709 2.452661 48 H 10.532401 10.049423 6.327482 8.897812 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747184 0.0627370 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4860020872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 0.000000 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3500 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3159 599. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000584 -0.000002706 -0.000001930 2 9 0.000000383 -0.000002053 -0.000000270 3 9 -0.000000277 0.000001167 0.000000272 4 8 -0.000000232 0.000001337 0.000000540 5 7 0.000000079 -0.000000739 0.000002675 6 7 -0.000000175 -0.000000295 -0.000001298 7 7 -0.000000119 0.000000454 0.000003722 8 7 -0.000000201 -0.000000990 0.000004750 9 7 -0.000000362 0.000002023 -0.000000602 10 6 -0.000000058 0.000000065 0.000000198 11 6 0.000000170 -0.000000354 -0.000001357 12 6 0.000000172 -0.000001098 0.000001211 13 6 -0.000000156 0.000000298 0.000000250 14 6 -0.000000110 0.000000944 -0.000002427 15 6 0.000000258 -0.000000863 -0.000001599 16 6 0.000000232 -0.000000594 -0.000000307 17 6 -0.000000330 0.000001741 0.000000553 18 6 0.000000417 -0.000001074 -0.000001326 19 6 0.000000014 -0.000000484 -0.000000071 20 6 -0.000000363 0.000002038 0.000000507 21 6 0.000000187 -0.000001787 0.000003450 22 6 0.000000459 -0.000002436 -0.000001786 23 6 -0.000000137 0.000000893 0.000000457 24 6 0.000000096 -0.000000373 -0.000001301 25 6 -0.000000077 0.000000268 0.000004458 26 6 0.000000410 -0.000001076 -0.000001578 27 6 -0.000000099 0.000001058 -0.000000975 28 6 0.000000114 -0.000000415 -0.000001628 29 6 -0.000000126 0.000001577 -0.000000500 30 6 -0.000000067 0.000000863 -0.000000919 31 6 -0.000000495 0.000001530 -0.000000579 32 1 0.000000333 -0.000001167 -0.000001739 33 1 0.000000164 -0.000001279 0.000001244 34 1 0.000000374 -0.000002125 0.000000888 35 1 -0.000000258 0.000001777 -0.000002148 36 1 -0.000000166 0.000001363 -0.000002427 37 1 0.000000021 0.000000599 -0.000003572 38 1 -0.000000302 0.000001383 0.000001569 39 1 -0.000000517 0.000002593 0.000000718 40 1 0.000000276 -0.000001315 -0.000000225 41 1 -0.000000610 0.000003085 0.000000777 42 1 0.000000310 -0.000002605 0.000003233 43 1 0.000000713 -0.000003301 -0.000001989 44 1 -0.000000430 0.000001139 0.000005458 45 1 0.000000478 -0.000002217 -0.000001920 46 1 -0.000000282 0.000001560 -0.000000601 47 1 0.000000227 -0.000001097 -0.000001610 48 1 -0.000000524 0.000002688 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005458 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000100 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 88 DE= 1.32D-11 DEPred=-1.82D-11 R=-7.25D-01 Trust test=-7.25D-01 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00093 0.00207 0.00306 0.00352 0.00588 Eigenvalues --- 0.00738 0.01011 0.01327 0.01528 0.01594 Eigenvalues --- 0.01829 0.01841 0.02045 0.02114 0.02123 Eigenvalues --- 0.02174 0.02187 0.02197 0.02216 0.02223 Eigenvalues --- 0.02231 0.02236 0.02245 0.02266 0.02277 Eigenvalues --- 0.02294 0.02307 0.02314 0.02330 0.02512 Eigenvalues --- 0.02533 0.02647 0.02932 0.02986 0.03930 Eigenvalues --- 0.04927 0.05073 0.05429 0.05589 0.05687 Eigenvalues --- 0.05724 0.05875 0.06375 0.06707 0.07339 Eigenvalues --- 0.07559 0.08160 0.08553 0.09364 0.12729 Eigenvalues --- 0.14583 0.14984 0.15299 0.15984 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16016 Eigenvalues --- 0.16046 0.16095 0.16163 0.16718 0.16984 Eigenvalues --- 0.17757 0.19244 0.20578 0.21913 0.22065 Eigenvalues --- 0.22676 0.22886 0.23124 0.23819 0.24090 Eigenvalues --- 0.24133 0.24560 0.24869 0.24936 0.25041 Eigenvalues --- 0.25207 0.25864 0.26239 0.26882 0.27274 Eigenvalues --- 0.27832 0.28659 0.29534 0.30058 0.31555 Eigenvalues --- 0.32212 0.32668 0.34069 0.34570 0.34683 Eigenvalues --- 0.34774 0.34794 0.34965 0.34996 0.35174 Eigenvalues --- 0.35515 0.35538 0.35599 0.35626 0.35683 Eigenvalues --- 0.35697 0.35751 0.35802 0.36004 0.36233 Eigenvalues --- 0.36382 0.40696 0.42252 0.42844 0.43003 Eigenvalues --- 0.43289 0.43348 0.44938 0.45894 0.46444 Eigenvalues --- 0.46846 0.47105 0.47606 0.48042 0.48207 Eigenvalues --- 0.48373 0.49466 0.49870 0.50769 0.52336 Eigenvalues --- 0.53083 0.53722 0.55499 0.56418 0.61447 Eigenvalues --- 0.63675 0.67603 1.30067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.81743716D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15468 0.84532 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 0.00000 2.66170 R6 1.84483 0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 0.00000 -0.00000 2.49383 R13 2.49687 0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 -0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 -0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 -0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 0.00000 -0.00000 2.61533 R35 2.04534 0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 0.00000 2.61335 R37 2.04674 0.00000 -0.00000 0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 -0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 -0.00000 0.00000 2.64298 R42 2.04216 0.00000 -0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 -0.00000 0.00000 0.00000 2.70957 A1 1.56096 0.00000 -0.00000 0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 -0.00000 0.00000 0.00000 2.10136 A4 1.90702 0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 -0.00000 0.00000 -0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 -0.00000 0.00000 1.95759 A7 1.79603 0.00000 -0.00000 0.00000 0.00000 1.79603 A8 1.79402 -0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 0.00000 0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 0.00000 0.00000 1.85479 A18 1.91768 -0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 -0.00000 -0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 -0.00000 0.00000 -0.00000 1.89197 A23 1.87553 0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94246 -0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 -0.00000 0.00000 -0.00000 0.00000 1.90748 A27 2.14074 -0.00000 -0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 -0.00000 0.00000 2.11189 A29 2.03054 -0.00000 -0.00000 0.00000 0.00000 2.03054 A30 1.92384 0.00000 0.00000 -0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 0.00000 0.00000 -0.00000 0.00000 1.92022 A33 1.89921 -0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 -0.00000 0.00000 0.00000 1.89636 A35 1.89018 -0.00000 -0.00000 0.00000 0.00000 1.89018 A36 1.98286 -0.00000 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-3.13974 D115 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 -0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.418513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747296 -1.743875 2.565050 2 9 0 -3.543904 -1.092373 1.743320 3 9 0 -7.012282 -1.094029 -1.394609 4 8 0 -0.864943 0.257801 -1.278732 5 7 0 -2.114312 2.041048 0.697244 6 7 0 1.541048 -1.028299 0.241955 7 7 0 -1.823932 2.732756 -0.429259 8 7 0 -3.466152 3.759455 0.714472 9 7 0 8.629791 0.991866 -1.645768 10 6 0 -1.554005 -0.222519 -0.148072 11 6 0 -0.891261 -1.574445 0.258616 12 6 0 -1.417087 0.803473 1.000047 13 6 0 -3.033847 -0.459034 -0.479764 14 6 0 -0.807075 -2.534114 -0.932217 15 6 0 0.474431 -1.400022 0.874058 16 6 0 -3.958613 -0.880199 0.471258 17 6 0 -3.520166 -0.263909 -1.771318 18 6 0 2.646791 -0.984831 1.067093 19 6 0 -5.295202 -1.101226 0.199476 20 6 0 -4.854853 -0.472613 -2.096962 21 6 0 -3.095920 2.667857 1.360334 22 6 0 2.403119 -1.339606 2.362620 23 6 0 -5.719302 -0.887632 -1.100482 24 6 0 3.942746 -0.568977 0.499852 25 6 0 -2.662267 3.750473 -0.374549 26 6 0 5.123730 -0.629132 1.248045 27 6 0 4.000752 -0.101195 -0.816926 28 6 0 6.329843 -0.228329 0.701877 29 6 0 5.202460 0.301249 -1.373864 30 6 0 6.374291 0.240271 -0.614990 31 6 0 7.622231 0.656008 -1.185702 32 1 0 -1.536917 -2.014355 1.022436 33 1 0 -0.359579 1.030068 1.142969 34 1 0 -1.830275 0.414702 1.928967 35 1 0 -0.148694 -2.126462 -1.698768 36 1 0 -1.794600 -2.698538 -1.367354 37 1 0 -0.410384 -3.498527 -0.607882 38 1 0 -1.055021 1.212084 -1.357889 39 1 0 -2.820831 0.053005 -2.534430 40 1 0 -5.976131 -1.427329 0.975023 41 1 0 -5.224495 -0.319196 -3.103398 42 1 0 -3.498381 2.302345 2.294196 43 1 0 3.089263 -1.380456 3.194713 44 1 0 -2.688769 4.508202 -1.144603 45 1 0 5.108269 -0.998641 2.266777 46 1 0 3.087363 -0.056736 -1.396386 47 1 0 7.239425 -0.279305 1.288889 48 1 0 5.237946 0.664067 -2.394581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417475 0.000000 3 F 8.735688 4.677205 0.000000 4 O 4.623924 4.258238 6.295288 0.000000 5 N 5.099327 3.599491 6.180184 2.940301 0.000000 6 N 2.557119 5.302351 8.708738 3.123353 4.794771 7 N 5.968025 4.723347 6.518831 2.786874 1.353436 8 N 7.173871 4.960323 6.370209 4.795908 2.186479 9 N 9.346069 12.807374 15.782538 9.530139 11.046549 10 C 3.869307 2.879880 5.666231 1.408511 2.480371 11 C 2.834292 3.077865 6.358526 2.391914 3.841880 12 C 3.690903 2.944493 6.375037 2.407375 1.452379 13 C 5.021827 2.367145 4.131357 2.419989 2.912267 14 C 3.907866 4.089908 6.386881 2.813931 5.029524 15 C 1.747038 4.122776 7.828880 3.029324 4.309735 16 C 5.222593 1.354674 3.584980 3.732064 3.462109 17 C 6.261439 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228447 9.968430 4.402193 5.653391 19 C 6.520791 2.334647 2.342973 4.864077 4.498858 20 C 7.398279 4.104931 2.352437 4.137920 4.651521 21 C 5.973694 3.806139 6.089285 4.213110 1.340199 22 C 1.716439 5.984291 10.140358 5.146978 5.882983 23 C 7.482390 3.586292 1.341979 4.990851 4.980456 24 C 3.982000 7.607238 11.130018 5.192378 6.598419 25 C 7.103113 5.358713 6.590322 4.030717 2.090725 26 C 4.704288 8.694122 12.429100 6.560141 7.734500 27 C 4.972035 8.028644 11.072775 4.900728 6.654015 28 C 6.077263 9.966045 13.533550 7.478241 8.743789 29 C 6.288566 9.389244 12.294192 6.068304 7.800739 30 C 6.761107 10.281447 13.475478 7.269620 8.776168 31 C 8.190990 11.675555 14.740259 8.497020 10.013196 32 H 2.769557 2.323299 6.055471 3.302970 4.109188 33 H 3.307906 3.873642 7.430312 2.591606 2.073605 34 H 3.421685 2.289599 6.338424 3.353478 2.059811 35 H 4.373707 4.944164 6.947465 2.524708 5.193522 36 H 4.778746 3.913582 5.458882 3.100331 5.179619 37 H 3.806116 4.597463 7.070050 3.842741 5.940842 38 H 5.232158 4.595928 6.388151 0.976244 2.456186 39 H 6.478039 4.487078 4.492565 2.333284 3.859430 40 H 6.916130 2.572587 2.607652 5.834665 5.198120 41 H 8.356033 5.187761 2.591623 4.761094 5.448749 42 H 5.871203 3.439425 6.122919 4.886816 2.129362 43 H 2.452216 6.796208 11.098880 6.191231 6.709787 44 H 8.040928 6.359071 7.080979 4.627120 3.131972 45 H 4.434233 8.668499 12.661856 7.058933 7.991796 46 H 4.900543 7.409723 10.152774 3.966548 5.986769 47 H 6.776525 10.823483 14.525016 8.518330 9.655386 48 H 7.110700 9.865505 12.416076 6.217349 8.093896 6 7 8 9 10 6 N 0.000000 7 N 5.091085 0.000000 8 N 6.943912 2.249248 0.000000 9 N 7.608867 10.667283 12.630999 0.000000 10 C 3.221917 2.980869 4.500712 10.364725 0.000000 11 C 2.492925 4.460384 5.940401 10.043060 1.559592 12 C 3.560990 2.435277 3.608054 10.391130 1.545828 13 C 4.666326 3.413790 4.405534 11.811229 1.534891 14 C 3.026523 5.387660 7.027893 10.099314 2.552696 15 C 1.294373 4.905198 6.494141 8.864567 2.558479 16 C 5.506431 4.291996 4.672050 12.901719 2.568706 17 C 5.500313 3.695718 4.729643 12.215326 2.549987 18 C 1.380366 6.003906 7.746010 6.860265 4.438967 19 C 6.836771 5.210032 5.218895 14.201810 3.858688 20 C 6.832779 4.716153 5.267167 13.571437 3.841396 21 C 6.034385 2.196545 1.321286 12.220389 3.606531 22 C 2.310260 6.499745 7.947652 7.763658 4.817706 23 C 7.384755 5.360192 5.474135 14.481932 4.324253 24 C 2.458788 6.709640 8.583307 5.385937 5.545638 25 C 6.394106 1.319677 1.353617 11.693438 4.130884 26 C 3.742614 7.898459 9.660770 4.826412 6.834224 27 C 2.833884 6.489107 8.544265 4.828019 5.596196 28 C 4.876888 8.748231 10.576583 3.505721 7.929533 29 C 4.217168 7.494978 9.563743 3.506777 6.886705 30 C 5.069898 8.570755 10.535011 2.591270 7.955505 31 C 6.469613 9.701293 11.670231 1.157428 9.276410 32 H 3.324955 4.972410 6.095381 10.932458 2.140340 33 H 2.942972 2.741419 4.157398 9.412083 2.159262 34 H 4.036592 3.306757 3.916435 11.069093 2.190084 35 H 2.797784 5.294344 7.174488 9.316040 2.829232 36 H 4.062772 5.511790 6.988115 11.061851 2.770416 37 H 3.260726 6.392097 7.985276 10.147197 3.500216 38 H 3.783964 1.940624 4.073982 9.691592 1.941836 39 H 5.282378 3.550580 4.970872 11.523365 2.715781 40 H 7.563371 6.043101 5.768068 15.035093 4.718910 41 H 7.580684 5.294266 5.856901 13.992313 4.713364 42 H 6.379711 3.225871 2.149358 12.819252 4.014998 43 H 3.352576 7.361466 8.691591 7.730176 5.837377 44 H 7.103994 2.100444 2.149676 11.862781 4.965932 45 H 4.101932 8.321499 9.928234 5.627721 7.128797 46 H 2.453404 5.730395 7.871950 5.646261 4.809165 47 H 5.841966 9.704071 11.456480 3.487292 8.910246 48 H 4.845873 7.616567 9.747254 3.488952 7.208567 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904516 3.077204 0.000000 15 C 1.508080 2.906734 3.876378 2.488182 0.000000 16 C 3.152117 3.094143 1.391767 3.825881 4.481556 17 C 3.570613 3.639054 1.393805 3.635764 4.923980 18 C 3.676832 4.440454 5.910912 4.280971 2.220089 19 C 4.429688 4.394152 2.446938 4.845326 5.816615 20 C 4.740553 4.799802 2.435483 4.689448 6.171573 21 C 4.906264 2.534603 3.628672 6.128221 5.434290 22 C 3.915983 4.587305 6.197996 4.752699 2.437069 23 C 5.062494 5.077511 2.789383 5.183550 6.521019 24 C 4.943357 5.555323 7.045891 5.336045 3.586066 25 C 5.647310 3.482068 4.227184 6.576379 6.158368 26 C 6.168687 6.700458 8.340283 6.599768 4.727591 27 C 5.221019 5.785568 7.051759 5.389581 4.120839 28 C 7.358862 7.821025 9.440773 7.676099 5.973973 29 C 6.581538 7.050254 8.319507 6.659493 5.504701 30 C 7.539537 7.976911 9.435061 7.705184 6.302077 31 C 8.918549 9.300995 10.737489 9.016337 7.717572 32 H 1.092618 2.820464 2.629910 2.150229 2.108303 33 H 2.801473 1.090914 3.464447 4.148499 2.583259 34 H 2.761979 1.088466 2.830898 4.234244 3.117327 35 H 2.165059 4.180543 3.548295 1.089608 2.745074 36 H 2.173335 4.243959 2.709046 1.091597 3.443628 37 H 2.164290 4.701711 4.017149 1.092084 2.717124 38 H 3.225623 2.420313 2.734866 3.778448 3.760839 39 H 3.764696 3.876368 2.128195 3.649038 4.958612 40 H 5.137196 5.075627 3.422139 5.619757 6.451410 41 H 5.626340 5.709204 3.420811 5.397544 7.033214 42 H 5.096093 2.872842 3.941555 6.406575 5.613159 43 H 4.950037 5.467476 7.200227 5.791712 3.496165 44 H 6.496049 4.465615 5.023397 7.292468 6.999138 45 H 6.352843 6.887124 8.609803 6.898009 4.855226 46 H 4.568580 5.174256 6.202520 4.638912 3.713051 47 H 8.297403 8.728748 10.425956 8.646597 6.869733 48 H 7.043974 7.472108 8.564487 6.993508 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633048 6.826981 0.000000 19 C 1.381734 2.781346 7.990092 0.000000 20 C 2.750478 1.389601 8.157713 2.421299 0.000000 21 C 3.758110 4.310740 6.812257 4.515575 4.990921 22 C 6.652815 7.302868 1.365150 8.000011 8.562576 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907537 7.806813 1.474515 9.258142 9.173357 25 C 4.882522 4.336152 7.258618 5.549850 5.060494 26 C 9.118957 9.163344 2.508882 10.482200 10.525478 27 C 8.100479 7.582977 2.482649 9.404674 8.955344 28 C 10.311665 10.155818 3.777638 11.668592 11.532155 29 C 9.419424 8.749947 3.760813 10.707159 10.112926 30 C 10.450086 9.974546 4.269020 11.774551 11.348926 31 C 11.799212 11.195633 5.702845 13.109793 12.561123 32 H 2.730333 3.847389 4.308751 3.954210 4.807942 33 H 4.129571 4.489627 3.619923 5.458293 5.741314 34 H 2.886435 4.124119 4.769239 4.158714 5.113072 35 H 4.558253 3.852426 4.094881 5.580411 5.004169 36 H 3.371914 3.011343 5.346894 4.154585 3.853858 37 H 4.539836 4.635415 4.297735 5.500938 5.579141 38 H 4.019238 2.902830 4.940686 5.075030 4.221748 39 H 3.346577 1.082517 6.628949 3.863807 2.145902 40 H 2.150235 3.863638 8.634759 1.082349 3.406734 41 H 3.833451 2.163846 8.932704 3.394930 1.083091 42 H 3.696417 4.807758 7.076330 4.381862 5.368676 43 H 7.572319 8.342224 2.208861 8.907787 9.588273 44 H 5.767007 4.884366 7.970772 6.329749 5.514293 45 H 9.243714 9.554890 2.738303 10.607378 10.889569 46 H 7.335664 6.621400 2.669118 8.596810 7.983894 47 H 11.243916 11.186327 4.651800 12.608698 12.560769 48 H 9.755742 8.829164 4.627757 10.990569 10.160966 21 22 23 24 25 21 C 0.000000 22 C 6.877773 0.000000 23 C 5.057594 8.841442 0.000000 24 C 7.794892 2.536577 9.798866 0.000000 25 C 2.090439 7.684995 5.602183 7.940304 0.000000 26 C 8.856940 3.024694 11.097466 1.399334 9.079400 27 C 7.922806 3.767706 9.755939 1.398602 7.708883 28 C 9.882634 4.405923 12.201028 2.419729 9.891795 29 C 9.052060 4.948740 10.989680 2.419707 8.645792 30 C 9.973965 5.208875 12.155775 2.794668 9.697356 31 C 11.198598 6.619078 13.430808 4.228510 10.770543 32 H 4.946491 4.216073 4.823757 5.691126 6.037485 33 H 3.196429 3.838673 6.118601 4.634711 3.873737 34 H 2.646111 4.602964 5.098840 6.028081 4.138329 35 H 6.405446 4.860635 5.737972 4.898935 6.527631 36 H 6.158889 5.777564 4.330576 6.398330 6.582420 37 H 7.007871 4.626081 5.936669 5.362749 7.594301 38 H 3.697740 5.684368 5.121581 5.621481 3.161268 39 H 4.699182 7.294527 3.367809 7.439066 4.285032 40 H 5.021417 8.493819 2.159851 9.967280 6.293860 41 H 5.777389 9.439231 2.140006 9.853126 5.529361 42 H 1.080589 6.935142 5.160648 8.175239 3.149344 43 H 7.616447 1.079278 9.812360 2.940953 8.493890 44 H 3.134861 8.510276 6.188788 8.512283 1.080665 45 H 9.031808 2.728237 11.339623 2.159880 9.482189 46 H 7.297664 4.030394 8.850724 2.142379 6.971172 47 H 10.747568 5.066260 13.191201 3.402144 10.818949 48 H 9.357771 5.889135 11.141982 3.402306 8.718933 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140783 8.073324 7.518210 8.387593 33 H 5.729805 4.912579 6.821033 6.148326 7.004228 34 H 7.064802 6.465830 8.276881 7.770516 8.591685 35 H 6.222874 4.700772 7.165016 5.885082 7.023200 36 H 7.680237 6.374580 8.740150 7.612990 8.713979 37 H 6.504176 5.571686 7.605282 6.821220 7.746643 38 H 6.953986 5.251493 7.800874 6.323444 7.529342 39 H 8.825445 7.036163 9.710184 8.110594 9.395190 40 H 11.131872 10.222911 12.367263 11.552755 12.563517 41 H 11.230177 9.506874 12.165159 10.587616 11.875900 42 H 9.166722 8.467177 10.272963 9.652134 10.496912 43 H 2.914285 4.308198 4.247703 5.307130 5.285074 44 H 9.651533 8.130412 10.352757 8.945530 10.031688 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322976 3.266369 0.000000 34 H 9.955363 2.609248 1.777474 0.000000 35 H 8.269985 3.056907 4.252484 4.737688 0.000000 36 H 9.998134 2.499120 4.718422 4.534233 1.773728 37 H 9.061840 2.475839 4.855536 4.874941 1.772307 38 H 8.696756 4.038326 2.602125 3.469907 3.476135 39 H 10.547048 4.309722 4.531630 4.586277 3.548059 40 H 13.925677 4.478110 6.132916 4.635862 6.449571 41 H 13.025626 5.787426 6.596934 6.114248 5.568029 42 H 11.768098 4.909034 3.577162 2.545420 6.839480 43 H 6.624426 5.149967 4.681324 5.387630 5.914985 44 H 11.007170 6.968972 4.770275 5.190432 7.125857 45 H 4.580118 6.836560 5.939358 7.089079 6.680807 46 H 4.595369 5.573773 4.417112 5.955115 3.853216 47 H 2.673005 8.950172 7.712368 9.118706 8.180611 48 H 2.673250 8.046659 6.631780 8.289451 6.106317 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979954 4.813306 0.000000 39 H 3.160096 4.704808 2.417809 0.000000 40 H 4.958619 6.145973 6.051967 4.946065 0.000000 41 H 4.520984 6.285809 4.772435 2.497970 4.292602 42 H 6.427958 7.183863 4.527295 5.369752 4.667969 43 H 6.811895 5.585113 6.680010 8.355065 9.333306 44 H 7.265415 8.341870 3.684972 4.668816 7.108452 45 H 7.984119 6.705865 7.484092 9.328889 11.167646 46 H 5.550993 4.970100 4.332520 6.017803 9.468317 47 H 9.722239 8.513560 8.833318 10.767403 13.269039 48 H 7.862507 7.240381 6.401288 8.083121 11.894692 41 42 43 44 45 41 H 0.000000 42 H 6.243875 0.000000 43 H 10.483847 7.600724 0.000000 44 H 5.794010 4.164927 9.321567 0.000000 45 H 11.664751 9.218008 2.254602 10.136894 0.000000 46 H 8.489391 7.909342 4.778120 7.366529 4.288357 47 H 13.215259 11.089456 4.697717 11.287654 2.452659 48 H 10.532421 10.049477 6.327489 8.897900 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747184 0.0627369 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4856758157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000597 -0.000002706 -0.000001789 2 9 0.000000397 -0.000002036 -0.000000336 3 9 -0.000000170 0.000001190 0.000000322 4 8 -0.000000203 0.000001333 0.000000546 5 7 0.000000248 -0.000000876 0.000002686 6 7 0.000000052 -0.000000220 -0.000001302 7 7 -0.000000134 0.000000447 0.000003425 8 7 -0.000000040 -0.000001004 0.000004723 9 7 -0.000000317 0.000002080 -0.000000604 10 6 -0.000000048 0.000000161 0.000000111 11 6 0.000000163 -0.000000502 -0.000001397 12 6 0.000000111 -0.000001131 0.000001268 13 6 -0.000000026 0.000000319 0.000000297 14 6 -0.000000111 0.000000963 -0.000002418 15 6 0.000000221 -0.000000888 -0.000001584 16 6 0.000000111 -0.000000666 -0.000000105 17 6 -0.000000413 0.000001713 0.000000392 18 6 0.000000332 -0.000001046 -0.000001428 19 6 0.000000085 -0.000000461 -0.000000027 20 6 -0.000000337 0.000002032 0.000000551 21 6 -0.000000057 -0.000001501 0.000003525 22 6 0.000000507 -0.000002429 -0.000001909 23 6 -0.000000276 0.000000901 0.000000296 24 6 0.000000084 -0.000000396 -0.000001279 25 6 -0.000000211 0.000000257 0.000004649 26 6 0.000000247 -0.000001138 -0.000001576 27 6 -0.000000116 0.000001012 -0.000000824 28 6 0.000000204 -0.000000505 -0.000001438 29 6 -0.000000332 0.000001656 -0.000000632 30 6 -0.000000119 0.000000871 -0.000000911 31 6 -0.000000361 0.000001533 -0.000000637 32 1 0.000000274 -0.000001156 -0.000001737 33 1 0.000000204 -0.000001287 0.000001219 34 1 0.000000382 -0.000002099 0.000000911 35 1 -0.000000245 0.000001780 -0.000002159 36 1 -0.000000169 0.000001370 -0.000002425 37 1 0.000000014 0.000000616 -0.000003550 38 1 -0.000000356 0.000001357 0.000001592 39 1 -0.000000513 0.000002580 0.000000714 40 1 0.000000251 -0.000001298 -0.000000231 41 1 -0.000000600 0.000003074 0.000000792 42 1 0.000000381 -0.000002634 0.000003268 43 1 0.000000686 -0.000003322 -0.000001987 44 1 -0.000000402 0.000001078 0.000005452 45 1 0.000000506 -0.000002251 -0.000001998 46 1 -0.000000259 0.000001607 -0.000000580 47 1 0.000000263 -0.000001126 -0.000001638 48 1 -0.000000504 0.000002747 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005452 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000040 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 89 DE= -1.32D-11 DEPred=-2.42D-11 R= 5.45D-01 Trust test= 5.45D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00101 0.00279 0.00298 0.00396 0.00519 Eigenvalues --- 0.00646 0.01014 0.01277 0.01531 0.01588 Eigenvalues --- 0.01827 0.01843 0.02042 0.02117 0.02129 Eigenvalues --- 0.02174 0.02186 0.02200 0.02214 0.02222 Eigenvalues --- 0.02229 0.02237 0.02246 0.02266 0.02277 Eigenvalues --- 0.02291 0.02305 0.02313 0.02329 0.02513 Eigenvalues --- 0.02534 0.02643 0.02906 0.02950 0.03932 Eigenvalues --- 0.04935 0.05050 0.05423 0.05586 0.05677 Eigenvalues --- 0.05726 0.05877 0.06352 0.06691 0.07327 Eigenvalues --- 0.07555 0.08159 0.08504 0.09382 0.12405 Eigenvalues --- 0.14480 0.14953 0.15406 0.15981 0.15996 Eigenvalues --- 0.16000 0.16002 0.16005 0.16010 0.16016 Eigenvalues --- 0.16034 0.16087 0.16159 0.16719 0.16963 Eigenvalues --- 0.17797 0.19224 0.20652 0.21867 0.22104 Eigenvalues --- 0.22658 0.23022 0.23092 0.23856 0.24078 Eigenvalues --- 0.24132 0.24571 0.24868 0.24939 0.25031 Eigenvalues --- 0.25196 0.25857 0.26269 0.26763 0.27270 Eigenvalues --- 0.27638 0.28651 0.29540 0.30009 0.31591 Eigenvalues --- 0.32225 0.32690 0.33653 0.34567 0.34662 Eigenvalues --- 0.34724 0.34798 0.34904 0.34973 0.35163 Eigenvalues --- 0.35515 0.35543 0.35598 0.35620 0.35636 Eigenvalues --- 0.35693 0.35743 0.35806 0.35992 0.36227 Eigenvalues --- 0.36284 0.40624 0.42238 0.42815 0.42956 Eigenvalues --- 0.43287 0.43539 0.44814 0.45921 0.46412 Eigenvalues --- 0.46816 0.47102 0.47585 0.48056 0.48128 Eigenvalues --- 0.48448 0.49499 0.49782 0.50639 0.52385 Eigenvalues --- 0.53061 0.53681 0.55303 0.56444 0.61244 Eigenvalues --- 0.63558 0.67043 1.29873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.82735483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82112 0.17888 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30143 R2 3.24360 0.00000 0.00000 -0.00000 0.00000 3.24360 R3 2.55996 0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 -0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62596 R31 2.04566 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.621678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747307 -1.743831 2.565072 2 9 0 -3.543920 -1.092379 1.743312 3 9 0 -7.012258 -1.094051 -1.394661 4 8 0 -0.864932 0.257826 -1.278701 5 7 0 -2.114339 2.041055 0.697266 6 7 0 1.541054 -1.028287 0.241966 7 7 0 -1.823933 2.732781 -0.429219 8 7 0 -3.466225 3.759426 0.714458 9 7 0 8.629803 0.991805 -1.645814 10 6 0 -1.554004 -0.222504 -0.148051 11 6 0 -0.891255 -1.574427 0.258639 12 6 0 -1.417107 0.803485 1.000074 13 6 0 -3.033840 -0.459027 -0.479762 14 6 0 -0.807070 -2.534099 -0.932190 15 6 0 0.474438 -1.399998 0.874076 16 6 0 -3.958615 -0.880203 0.471246 17 6 0 -3.520145 -0.263901 -1.771322 18 6 0 2.646801 -0.984815 1.067098 19 6 0 -5.295199 -1.101241 0.199446 20 6 0 -4.854826 -0.472615 -2.096983 21 6 0 -3.095991 2.667831 1.360324 22 6 0 2.403132 -1.339574 2.362631 23 6 0 -5.719284 -0.887645 -1.100516 24 6 0 3.942756 -0.568977 0.499847 25 6 0 -2.662296 3.750476 -0.374531 26 6 0 5.123747 -0.629156 1.248026 27 6 0 4.000755 -0.101187 -0.816929 28 6 0 6.329860 -0.228369 0.701848 29 6 0 5.202463 0.301242 -1.373877 30 6 0 6.374302 0.240241 -0.615016 31 6 0 7.622242 0.655961 -1.185739 32 1 0 -1.536909 -2.014335 1.022462 33 1 0 -0.359603 1.030089 1.143006 34 1 0 -1.830301 0.414709 1.928988 35 1 0 -0.148698 -2.126446 -1.698748 36 1 0 -1.794597 -2.698533 -1.367320 37 1 0 -0.410369 -3.498507 -0.607855 38 1 0 -1.055011 1.212109 -1.357854 39 1 0 -2.820803 0.053023 -2.534424 40 1 0 -5.976134 -1.427352 0.974983 41 1 0 -5.224456 -0.319196 -3.103424 42 1 0 -3.498479 2.302298 2.294166 43 1 0 3.089279 -1.380417 3.194722 44 1 0 -2.688787 4.508213 -1.144577 45 1 0 5.108291 -0.998674 2.266755 46 1 0 3.087361 -0.056709 -1.396379 47 1 0 7.239448 -0.279364 1.288850 48 1 0 5.237945 0.664068 -2.394591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417501 0.000000 3 F 8.735706 4.677205 0.000000 4 O 4.623909 4.258238 6.295287 0.000000 5 N 5.099322 3.599490 6.180183 2.940300 0.000000 6 N 2.557119 5.302368 8.708732 3.123345 4.794794 7 N 5.968008 4.723356 6.518853 2.786881 1.353436 8 N 7.173874 4.960302 6.370163 4.795895 2.186479 9 N 9.346069 12.807401 15.782520 9.530136 11.046607 10 C 3.869303 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358525 2.391915 3.841879 12 C 3.690898 2.944493 6.375039 2.407375 1.452379 13 C 5.021833 2.367145 4.131357 2.419988 2.912265 14 C 3.907871 4.089892 6.386859 2.813941 5.029524 15 C 1.747039 4.122791 7.828882 3.029314 4.309741 16 C 5.222611 1.354675 3.584980 3.732063 3.462108 17 C 6.261442 3.611038 3.609139 2.750459 3.658283 18 C 2.535371 6.228472 9.968431 4.402182 5.653417 19 C 6.520812 2.334647 2.342973 4.864077 4.498858 20 C 7.398286 4.104930 2.352436 4.137920 4.651519 21 C 5.973702 3.806113 6.089240 4.213098 1.340199 22 C 1.716439 5.984321 10.140370 5.146963 5.882996 23 C 7.482406 3.586292 1.341979 4.990850 4.980456 24 C 3.982000 7.607264 11.130013 5.192369 6.598457 25 C 7.103104 5.358710 6.590318 4.030712 2.090724 26 C 4.704289 8.694155 12.429101 6.560135 7.734549 27 C 4.972035 8.028663 11.072760 4.900718 6.654048 28 C 6.077263 9.966078 13.533547 7.478235 8.743844 29 C 6.288565 9.389264 12.294173 6.068297 7.800780 30 C 6.761107 10.281474 13.475465 7.269615 8.776220 31 C 8.190990 11.675582 14.740244 8.497016 10.013251 32 H 2.769559 2.323300 6.055482 3.302972 4.109181 33 H 3.307893 3.873644 7.430313 2.591604 2.073604 34 H 3.421690 2.289603 6.338429 3.353478 2.059810 35 H 4.373714 4.944149 6.947429 2.524715 5.193524 36 H 4.778748 3.913553 5.458855 3.100354 5.179618 37 H 3.806122 4.597454 7.070036 3.842747 5.940842 38 H 5.232139 4.595929 6.388155 0.976243 2.456185 39 H 6.478036 4.487078 4.492564 2.333284 3.859428 40 H 6.916155 2.572587 2.607653 5.834664 5.198119 41 H 8.356038 5.187761 2.591623 4.761093 5.448748 42 H 5.871222 3.439380 6.122849 4.886799 2.129362 43 H 2.452215 6.796241 11.098896 6.191215 6.709798 44 H 8.040914 6.359072 7.080983 4.627118 3.131971 45 H 4.434234 8.668537 12.661863 7.058927 7.991848 46 H 4.900543 7.409734 10.152753 3.966536 5.986789 47 H 6.776526 10.823519 14.525016 8.518326 9.655447 48 H 7.110700 9.865521 12.416051 6.217343 8.093932 6 7 8 9 10 6 N 0.000000 7 N 5.091096 0.000000 8 N 6.943939 2.249248 0.000000 9 N 7.608866 10.667319 12.631092 0.000000 10 C 3.221922 2.980877 4.500698 10.364736 0.000000 11 C 2.492925 4.460390 5.940389 10.043059 1.559592 12 C 3.561015 2.435276 3.608054 10.391178 1.545828 13 C 4.666326 3.413806 4.405504 11.811230 1.534891 14 C 3.026516 5.387673 7.027874 10.099299 2.552696 15 C 1.294373 4.905196 6.494148 8.864566 2.558478 16 C 5.506437 4.292011 4.672019 12.901729 2.568706 17 C 5.500304 3.695737 4.729606 12.215309 2.549987 18 C 1.380366 6.003912 7.746049 6.860264 4.438972 19 C 6.836774 5.210051 5.218857 14.201813 3.858688 20 C 6.832769 4.716175 5.267123 13.571414 3.841395 21 C 6.034417 2.196545 1.321286 12.220481 3.606515 22 C 2.310259 6.499737 7.947681 7.763658 4.817706 23 C 7.384751 5.360213 5.474092 14.481919 4.324253 24 C 2.458788 6.709655 8.583363 5.385936 5.545645 25 C 6.394122 1.319677 1.353617 11.693499 4.130881 26 C 3.742613 7.898483 9.660847 4.826412 6.834234 27 C 2.833885 6.489121 8.544312 4.828019 5.596200 28 C 4.876887 8.748261 10.576670 3.505721 7.929545 29 C 4.217169 7.494999 9.563803 3.506777 6.886712 30 C 5.069898 8.570784 10.535090 2.591270 7.955515 31 C 6.469612 9.701327 11.670319 1.157428 9.276421 32 H 3.324954 4.972412 6.095363 10.932456 2.140340 33 H 2.943005 2.741408 4.157407 9.412141 2.159262 34 H 4.036621 3.306757 3.916435 11.069147 2.190085 35 H 2.797782 5.294356 7.174471 9.316028 2.829229 36 H 4.062769 5.511812 6.988089 11.061839 2.770419 37 H 3.260711 6.392107 7.985259 10.147166 3.500217 38 H 3.783960 1.940631 4.073972 9.691598 1.941837 39 H 5.282364 3.550597 4.970838 11.523338 2.715782 40 H 7.563378 6.043117 5.768032 15.035102 4.718909 41 H 7.580670 5.294288 5.856855 13.992277 4.713363 42 H 6.379750 3.225871 2.149358 12.819362 4.014976 43 H 3.352576 7.361454 8.691624 7.730176 5.837377 44 H 7.104005 2.100445 2.149675 11.862834 4.965932 45 H 4.101930 8.321525 9.928317 5.627722 7.128808 46 H 2.453406 5.730399 7.871977 5.646261 4.809166 47 H 5.841965 9.704106 11.456579 3.487292 8.910259 48 H 4.845874 7.616586 9.747307 3.488951 7.208572 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531709 3.904518 3.077193 0.000000 15 C 1.508080 2.906743 3.876379 2.488182 0.000000 16 C 3.152117 3.094144 1.391766 3.825864 4.481564 17 C 3.570613 3.639054 1.393806 3.635755 4.923976 18 C 3.676832 4.440479 5.910915 4.280966 2.220089 19 C 4.429687 4.394154 2.446938 4.845305 5.816622 20 C 4.740552 4.799803 2.435483 4.689433 6.171571 21 C 4.906253 2.534604 3.628639 6.128201 5.434301 22 C 3.915983 4.587318 6.198002 4.752698 2.437069 23 C 5.062493 5.077513 2.789384 5.183531 6.521021 24 C 4.943356 5.555358 7.045893 5.336036 3.586066 25 C 5.647307 3.482067 4.227179 6.576377 6.158369 26 C 6.168685 6.700500 8.340289 6.599753 4.727590 27 C 5.221020 5.785599 7.051756 5.389576 4.120839 28 C 7.358860 7.821071 9.440778 7.676083 5.973973 29 C 6.581538 7.050290 8.319504 6.659485 5.504701 30 C 7.539536 7.976954 9.435062 7.705171 6.302076 31 C 8.918548 9.301041 10.737490 9.016323 7.717571 32 H 1.092618 2.820455 2.629917 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148507 2.583267 34 H 2.761980 1.088466 2.830901 4.234243 3.117342 35 H 2.165059 4.180549 3.548275 1.089608 2.745077 36 H 2.173335 4.243959 2.709035 1.091597 3.443628 37 H 2.164290 4.701712 4.017144 1.092084 2.717121 38 H 3.225624 2.420312 2.734868 3.778457 3.760828 39 H 3.764697 3.876368 2.128195 3.649037 4.958604 40 H 5.137195 5.075628 3.422139 5.619735 6.451420 41 H 5.626339 5.709204 3.420811 5.397531 7.033209 42 H 5.096075 2.872843 3.941508 6.406543 5.613174 43 H 4.950038 5.467487 7.200234 5.791712 3.496165 44 H 6.496048 4.465614 5.023397 7.292471 6.999136 45 H 6.352840 6.887167 8.609813 6.897991 4.855225 46 H 4.568582 5.174278 6.202511 4.638914 3.713052 47 H 8.297401 8.728797 10.425964 8.646578 6.869732 48 H 7.043974 7.472141 8.564481 6.993503 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633061 6.826974 0.000000 19 C 1.381735 2.781346 7.990103 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758075 4.310703 6.812302 4.515535 4.990879 22 C 6.652832 7.302866 1.365149 8.000030 8.562577 23 C 2.360180 2.382279 8.642881 1.383970 1.382926 24 C 7.907549 7.806802 1.474515 9.258150 9.173344 25 C 4.882517 4.336145 7.258636 5.549846 5.060486 26 C 9.118975 9.163337 2.508882 10.482214 10.525469 27 C 8.100483 7.582959 2.482649 9.404674 8.955323 28 C 10.311682 10.155808 3.777637 11.668604 11.532143 29 C 9.419429 8.749928 3.760812 10.707157 10.112902 30 C 10.450096 9.974531 4.269020 11.774556 11.348907 31 C 11.799222 11.195617 5.702844 13.109797 12.561101 32 H 2.730340 3.847399 4.308751 3.954218 4.807953 33 H 4.129572 4.489626 3.619954 5.458295 5.741313 34 H 2.886439 4.124122 4.769273 4.158718 5.113075 35 H 4.558229 3.852401 4.094880 5.580381 5.004137 36 H 3.371887 3.011340 5.346891 4.154553 3.853845 37 H 4.539826 4.635411 4.297721 5.500926 5.579133 38 H 4.019240 2.902834 4.940677 5.075033 4.221753 39 H 3.346577 1.082517 6.628934 3.863807 2.145902 40 H 2.150235 3.863638 8.634775 1.082349 3.406734 41 H 3.833451 2.163846 8.932692 3.394930 1.083091 42 H 3.696360 4.807706 7.076388 4.381796 5.368613 43 H 7.572340 8.342223 2.208861 8.907810 9.588276 44 H 5.767008 4.884366 7.970782 6.329752 5.514295 45 H 9.243737 9.554887 2.738302 10.607398 10.889566 46 H 7.335662 6.621378 2.669119 8.596803 7.983868 47 H 11.243936 11.186319 4.651800 12.608714 12.560759 48 H 9.755742 8.829140 4.627757 10.990562 10.160936 21 22 23 24 25 21 C 0.000000 22 C 6.877810 0.000000 23 C 5.057550 8.841452 0.000000 24 C 7.794953 2.536577 9.798864 0.000000 25 C 2.090439 7.685001 5.602178 7.940335 0.000000 26 C 8.857021 3.024695 11.097468 1.399334 9.079446 27 C 7.922859 3.767705 9.755927 1.398602 7.708909 28 C 9.882724 4.405925 12.201027 2.419729 9.891849 29 C 9.052123 4.948739 10.989666 2.419707 8.645828 30 C 9.974046 5.208875 12.155766 2.794668 9.697406 31 C 11.198686 6.619078 13.430797 4.228510 10.770599 32 H 4.946470 4.216074 4.823768 5.691126 6.037478 33 H 3.196442 3.838684 6.118602 4.634755 3.873735 34 H 2.646112 4.602989 5.098845 6.028123 4.138328 35 H 6.405430 4.860638 5.737938 4.898931 6.527629 36 H 6.158858 5.777563 4.330551 6.398323 6.582420 37 H 7.007854 4.626075 5.936657 5.362727 7.594299 38 H 3.697731 5.684351 5.121585 5.621476 3.161265 39 H 4.699150 7.294516 3.367809 7.439046 4.285023 40 H 5.021378 8.493843 2.159851 9.967293 6.293856 41 H 5.777346 9.439227 2.140006 9.853106 5.529353 42 H 1.080589 6.935195 5.160580 8.175315 3.149344 43 H 7.616488 1.079278 9.812374 2.940954 8.493895 44 H 3.134861 8.510274 6.188792 8.512305 1.080665 45 H 9.031894 2.728239 11.339631 2.159879 9.482239 46 H 7.297696 4.030393 8.850706 2.142379 6.971183 47 H 10.747668 5.066261 13.191203 3.402144 10.819011 48 H 9.357827 5.889134 11.141962 3.402306 8.718966 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140783 8.073322 7.518210 8.387592 33 H 5.729856 4.912622 6.821089 6.148373 7.004282 34 H 7.064853 6.465866 8.276935 7.770557 8.591734 35 H 6.222864 4.700770 7.165004 5.885078 7.023191 36 H 7.680224 6.374578 8.740136 7.612986 8.713969 37 H 6.504146 5.571671 7.605250 6.821200 7.746615 38 H 6.953986 5.251488 7.800877 6.323442 7.529344 39 H 8.825428 7.036137 9.710164 8.110566 9.395165 40 H 11.131892 10.222915 12.367282 11.552758 12.563528 41 H 11.230160 9.506845 12.165137 10.587583 11.875871 42 H 9.166821 8.467240 10.273072 9.652210 10.497010 43 H 2.914288 4.308196 4.247705 5.307129 5.285074 44 H 9.651570 8.130430 10.352801 8.945558 10.031729 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323033 3.266359 0.000000 34 H 9.955415 2.609238 1.777474 0.000000 35 H 8.269975 3.056907 4.252500 4.737692 0.000000 36 H 9.998123 2.499117 4.718429 4.534225 1.773728 37 H 9.061810 2.475842 4.855541 4.874940 1.772307 38 H 8.696761 4.038326 2.602120 3.469907 3.476142 39 H 10.547022 4.309732 4.531629 4.586279 3.548039 40 H 13.925687 4.478116 6.132917 4.635866 6.449541 41 H 13.025594 5.787437 6.596933 6.114251 5.567996 42 H 11.768203 4.909003 3.577181 2.545420 6.839456 43 H 6.624427 5.149969 4.681331 5.387655 5.914989 44 H 11.007218 6.968969 4.770271 5.190431 7.125858 45 H 4.580118 6.836557 5.939407 7.089132 6.680795 46 H 4.595369 5.573775 4.417145 5.955141 3.853221 47 H 2.673005 8.950169 7.712426 9.118764 8.180597 48 H 2.673250 8.046660 6.631825 8.289488 6.106315 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979975 4.813312 0.000000 39 H 3.160109 4.704809 2.417813 0.000000 40 H 4.958582 6.145958 6.051970 4.946065 0.000000 41 H 4.520977 6.285802 4.772439 2.497970 4.292602 42 H 6.427908 7.183835 4.527283 5.369708 4.667902 43 H 6.811894 5.585108 6.679991 8.355054 9.333336 44 H 7.265424 8.341872 3.684971 4.668814 7.108455 45 H 7.984102 6.705830 7.484093 9.328876 11.167673 46 H 5.550999 4.970096 4.332509 6.017773 9.468314 47 H 9.722222 8.513523 8.833323 10.767384 13.269062 48 H 7.862507 7.240366 6.401286 8.083090 11.894689 41 42 43 44 45 41 H 0.000000 42 H 6.243813 0.000000 43 H 10.483845 7.600786 0.000000 44 H 5.794012 4.164927 9.321562 0.000000 45 H 11.664740 9.218116 2.254608 10.136933 0.000000 46 H 8.489358 7.909382 4.778118 7.366533 4.288357 47 H 13.215239 11.089577 4.697720 11.287706 2.452659 48 H 10.532382 10.049544 6.327487 8.897924 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747187 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4852783593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000001 0.000000 -0.000003 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2299 1765. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3313 2885. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000463 -0.000002728 -0.000002291 2 9 0.000000348 -0.000001940 -0.000000613 3 9 -0.000000227 0.000001180 0.000000375 4 8 -0.000000246 0.000001228 0.000000517 5 7 -0.000000095 -0.000000833 0.000002677 6 7 0.000000088 -0.000000129 -0.000001305 7 7 -0.000000290 0.000000244 0.000003071 8 7 0.000000012 -0.000000704 0.000004892 9 7 -0.000000450 0.000002087 -0.000000504 10 6 -0.000000023 0.000000042 0.000000246 11 6 0.000000180 -0.000000216 -0.000001289 12 6 0.000000172 -0.000001118 0.000001221 13 6 -0.000000108 0.000000495 -0.000000111 14 6 0.000000015 0.000000850 -0.000002570 15 6 0.000000246 -0.000001107 -0.000001189 16 6 0.000000013 -0.000000841 0.000000485 17 6 -0.000000301 0.000001741 0.000000594 18 6 -0.000000054 -0.000001132 -0.000001821 19 6 0.000000315 -0.000000415 0.000000167 20 6 -0.000000511 0.000001991 0.000000630 21 6 0.000000400 -0.000001835 0.000003733 22 6 0.000000625 -0.000002451 -0.000001462 23 6 -0.000000188 0.000001021 -0.000000120 24 6 0.000000314 -0.000000367 -0.000001261 25 6 -0.000000231 0.000000215 0.000004671 26 6 0.000000377 -0.000001166 -0.000001524 27 6 -0.000000218 0.000001043 -0.000000941 28 6 0.000000045 -0.000000644 -0.000001017 29 6 -0.000000368 0.000001647 -0.000000688 30 6 -0.000000279 0.000000931 -0.000001053 31 6 0.000000058 0.000001617 -0.000000872 32 1 0.000000291 -0.000001131 -0.000001809 33 1 0.000000140 -0.000001226 0.000001298 34 1 0.000000341 -0.000002232 0.000000887 35 1 -0.000000266 0.000001793 -0.000002119 36 1 -0.000000130 0.000001376 -0.000002411 37 1 -0.000000020 0.000000657 -0.000003531 38 1 -0.000000294 0.000001431 0.000001636 39 1 -0.000000481 0.000002521 0.000000739 40 1 0.000000198 -0.000001310 -0.000000256 41 1 -0.000000624 0.000003069 0.000000802 42 1 0.000000378 -0.000002517 0.000003215 43 1 0.000000754 -0.000003275 -0.000001965 44 1 -0.000000389 0.000001097 0.000005368 45 1 0.000000462 -0.000002181 -0.000002033 46 1 -0.000000268 0.000001546 -0.000000559 47 1 0.000000314 -0.000001048 -0.000001647 48 1 -0.000000486 0.000002724 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005368 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000102 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 90 DE= -1.68D-11 DEPred=-1.62D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00090 0.00301 0.00335 0.00377 0.00548 Eigenvalues --- 0.00675 0.01010 0.01277 0.01526 0.01592 Eigenvalues --- 0.01832 0.01864 0.02045 0.02118 0.02133 Eigenvalues --- 0.02173 0.02186 0.02203 0.02219 0.02222 Eigenvalues --- 0.02230 0.02237 0.02247 0.02267 0.02278 Eigenvalues --- 0.02297 0.02310 0.02313 0.02331 0.02514 Eigenvalues --- 0.02535 0.02687 0.02920 0.02977 0.03941 Eigenvalues --- 0.04935 0.04960 0.05429 0.05584 0.05681 Eigenvalues --- 0.05748 0.05860 0.06349 0.06672 0.07335 Eigenvalues --- 0.07578 0.08200 0.08454 0.09370 0.12346 Eigenvalues --- 0.14543 0.14752 0.15238 0.15981 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16040 0.16092 0.16157 0.16722 0.16986 Eigenvalues --- 0.17854 0.18930 0.20702 0.21849 0.22092 Eigenvalues --- 0.22651 0.22889 0.23135 0.23893 0.24105 Eigenvalues --- 0.24153 0.24578 0.24852 0.24930 0.25024 Eigenvalues --- 0.25104 0.25876 0.26253 0.26763 0.27257 Eigenvalues --- 0.27766 0.28642 0.29564 0.30139 0.31410 Eigenvalues --- 0.32227 0.32529 0.33872 0.34566 0.34670 Eigenvalues --- 0.34747 0.34799 0.34947 0.35003 0.35157 Eigenvalues --- 0.35514 0.35539 0.35588 0.35618 0.35633 Eigenvalues --- 0.35695 0.35750 0.35804 0.35993 0.36225 Eigenvalues --- 0.36290 0.40765 0.42225 0.42782 0.42841 Eigenvalues --- 0.43258 0.43298 0.44815 0.46078 0.46313 Eigenvalues --- 0.46833 0.47107 0.47540 0.47964 0.48164 Eigenvalues --- 0.48351 0.49462 0.49882 0.50713 0.52162 Eigenvalues --- 0.53031 0.53597 0.55292 0.56437 0.61445 Eigenvalues --- 0.63545 0.66839 1.29905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.03119331D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28169 0.71831 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30143 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 -0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62596 0.00000 0.00000 -0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 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-3.13980 0.00000 -0.00000 0.00000 -0.00000 -3.13980 D81 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D83 3.13258 -0.00000 -0.00000 0.00000 -0.00000 3.13258 D84 -0.00782 -0.00000 -0.00000 0.00000 -0.00000 -0.00782 D85 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D86 -3.13369 0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D87 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13831 D88 0.00276 -0.00000 -0.00000 -0.00000 -0.00000 0.00275 D89 -3.03094 -0.00000 -0.00002 -0.00000 -0.00002 -3.03096 D90 0.11137 -0.00000 -0.00002 -0.00000 -0.00002 0.11135 D91 0.11600 -0.00000 -0.00002 -0.00000 -0.00002 0.11598 D92 -3.02488 -0.00000 -0.00001 -0.00000 -0.00002 -3.02489 D93 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D94 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00160 D95 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D96 -3.14016 -0.00000 0.00000 -0.00000 0.00000 -3.14016 D97 3.14100 -0.00000 -0.00000 0.00000 -0.00000 3.14100 D98 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D99 -0.00176 -0.00000 -0.00000 0.00000 -0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D102 0.01326 0.00000 -0.00000 0.00000 -0.00000 0.01326 D103 0.00514 0.00000 -0.00000 0.00000 -0.00000 0.00514 D104 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D105 3.13683 -0.00000 -0.00000 -0.00000 -0.00000 3.13683 D106 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00407 -0.00000 0.00000 -0.00000 0.00000 -0.00407 D108 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D109 -0.00278 -0.00000 0.00000 0.00000 0.00000 -0.00278 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D112 -0.00647 0.00000 0.00000 -0.00000 0.00000 -0.00646 D113 0.00066 -0.00000 -0.00000 0.00000 -0.00000 0.00066 D114 -3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13974 D115 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 -0.00000 0.00000 -0.00292 D121 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.465606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747300 -1.743861 2.565057 2 9 0 -3.543910 -1.092372 1.743318 3 9 0 -7.012274 -1.094034 -1.394626 4 8 0 -0.864939 0.257809 -1.278721 5 7 0 -2.114320 2.041050 0.697252 6 7 0 1.541049 -1.028295 0.241959 7 7 0 -1.823933 2.732764 -0.429245 8 7 0 -3.466178 3.759443 0.714468 9 7 0 8.629795 0.991848 -1.645783 10 6 0 -1.554004 -0.222514 -0.148065 11 6 0 -0.891259 -1.574439 0.258623 12 6 0 -1.417092 0.803477 1.000057 13 6 0 -3.033844 -0.459031 -0.479763 14 6 0 -0.807074 -2.534109 -0.932209 15 6 0 0.474434 -1.400015 0.874064 16 6 0 -3.958614 -0.880198 0.471254 17 6 0 -3.520158 -0.263906 -1.771320 18 6 0 2.646795 -0.984826 1.067094 19 6 0 -5.295201 -1.101228 0.199466 20 6 0 -4.854843 -0.472613 -2.096970 21 6 0 -3.095944 2.667846 1.360332 22 6 0 2.403124 -1.339597 2.362623 23 6 0 -5.719296 -0.887634 -1.100494 24 6 0 3.942749 -0.568978 0.499850 25 6 0 -2.662279 3.750473 -0.374542 26 6 0 5.123735 -0.629138 1.248039 27 6 0 4.000753 -0.101196 -0.816928 28 6 0 6.329848 -0.228339 0.701869 29 6 0 5.202461 0.301243 -1.373870 30 6 0 6.374294 0.240261 -0.614999 31 6 0 7.622234 0.655994 -1.185714 32 1 0 -1.536915 -2.014349 1.022444 33 1 0 -0.359586 1.030075 1.142980 34 1 0 -1.830281 0.414704 1.928975 35 1 0 -0.148695 -2.126457 -1.698761 36 1 0 -1.794599 -2.698535 -1.367344 37 1 0 -0.410381 -3.498521 -0.607873 38 1 0 -1.055017 1.212092 -1.357877 39 1 0 -2.820821 0.053009 -2.534428 40 1 0 -5.976133 -1.427333 0.975010 41 1 0 -5.224481 -0.319197 -3.103407 42 1 0 -3.498413 2.302327 2.294187 43 1 0 3.089269 -1.380445 3.194715 44 1 0 -2.688777 4.508204 -1.144593 45 1 0 5.108275 -0.998647 2.266771 46 1 0 3.087363 -0.056733 -1.396386 47 1 0 7.239432 -0.279319 1.288878 48 1 0 5.237947 0.664062 -2.394586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417485 0.000000 3 F 8.735694 4.677205 0.000000 4 O 4.623919 4.258238 6.295287 0.000000 5 N 5.099325 3.599488 6.180183 2.940301 0.000000 6 N 2.557119 5.302357 8.708735 3.123349 4.794778 7 N 5.968019 4.723348 6.518836 2.786877 1.353436 8 N 7.173872 4.960311 6.370189 4.795903 2.186479 9 N 9.346069 12.807383 15.782531 9.530137 11.046567 10 C 3.869305 2.879880 5.666231 1.408511 2.480370 11 C 2.834292 3.077867 6.358526 2.391915 3.841879 12 C 3.690901 2.944492 6.375038 2.407375 1.452379 13 C 5.021829 2.367145 4.131357 2.419988 2.912266 14 C 3.907868 4.089904 6.386874 2.813934 5.029524 15 C 1.747038 4.122782 7.828880 3.029321 4.309737 16 C 5.222599 1.354674 3.584980 3.732064 3.462107 17 C 6.261439 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228456 9.968430 4.402189 5.653399 19 C 6.520799 2.334647 2.342973 4.864077 4.498856 20 C 7.398281 4.104931 2.352436 4.137920 4.651521 21 C 5.973696 3.806125 6.089268 4.213106 1.340199 22 C 1.716439 5.984302 10.140362 5.146973 5.882987 23 C 7.482396 3.586292 1.341979 4.990851 4.980455 24 C 3.982000 7.607247 11.130016 5.192374 6.598431 25 C 7.103110 5.358708 6.590317 4.030716 2.090724 26 C 4.704288 8.694133 12.429100 6.560138 7.734514 27 C 4.972035 8.028651 11.072770 4.900724 6.654028 28 C 6.077263 9.966055 13.533549 7.478237 8.743805 29 C 6.288566 9.389251 12.294185 6.068302 7.800754 30 C 6.761107 10.281456 13.475473 7.269617 8.776185 31 C 8.190990 11.675564 14.740254 8.497018 10.013213 32 H 2.769558 2.323301 6.055474 3.302971 4.109185 33 H 3.307902 3.873642 7.430313 2.591605 2.073605 34 H 3.421685 2.289600 6.338427 3.353478 2.059810 35 H 4.373708 4.944161 6.947454 2.524711 5.193523 36 H 4.778747 3.913574 5.458873 3.100338 5.179618 37 H 3.806119 4.597462 7.070044 3.842743 5.940842 38 H 5.232152 4.595927 6.388151 0.976243 2.456186 39 H 6.478038 4.487078 4.492565 2.333285 3.859431 40 H 6.916139 2.572587 2.607652 5.834664 5.198118 41 H 8.356035 5.187761 2.591623 4.761094 5.448750 42 H 5.871208 3.439405 6.122894 4.886810 2.129362 43 H 2.452216 6.796219 11.098885 6.191225 6.709790 44 H 8.040924 6.359067 7.080976 4.627119 3.131971 45 H 4.434233 8.668511 12.661858 7.058929 7.991810 46 H 4.900544 7.409728 10.152767 3.966544 5.986779 47 H 6.776525 10.823494 14.525016 8.518327 9.655403 48 H 7.110700 9.865511 12.416067 6.217347 8.093910 6 7 8 9 10 6 N 0.000000 7 N 5.091089 0.000000 8 N 6.943921 2.249248 0.000000 9 N 7.608867 10.667295 12.631031 0.000000 10 C 3.221918 2.980871 4.500706 10.364728 0.000000 11 C 2.492925 4.460386 5.940396 10.043060 1.559592 12 C 3.560997 2.435277 3.608054 10.391145 1.545828 13 C 4.666326 3.413794 4.405522 11.811229 1.534891 14 C 3.026520 5.387664 7.027886 10.099309 2.552696 15 C 1.294373 4.905198 6.494143 8.864567 2.558479 16 C 5.506433 4.291999 4.672035 12.901722 2.568706 17 C 5.500309 3.695724 4.729630 12.215320 2.549987 18 C 1.380366 6.003908 7.746023 6.860265 4.438968 19 C 6.836772 5.210036 5.218877 14.201811 3.858688 20 C 6.832775 4.716160 5.267150 13.571429 3.841396 21 C 6.034395 2.196545 1.321286 12.220419 3.606525 22 C 2.310260 6.499743 7.947662 7.763658 4.817706 23 C 7.384753 5.360197 5.474117 14.481927 4.324253 24 C 2.458789 6.709645 8.583326 5.385937 5.545640 25 C 6.394112 1.319677 1.353617 11.693459 4.130882 26 C 3.742614 7.898466 9.660794 4.826412 6.834226 27 C 2.833884 6.489114 8.544283 4.828019 5.596197 28 C 4.876888 8.748240 10.576611 3.505721 7.929536 29 C 4.217169 7.494987 9.563766 3.506777 6.886708 30 C 5.069898 8.570765 10.535038 2.591270 7.955508 31 C 6.469613 9.701304 11.670261 1.157428 9.276413 32 H 3.324955 4.972410 6.095374 10.932458 2.140340 33 H 2.942982 2.741415 4.157402 9.412100 2.159262 34 H 4.036600 3.306757 3.916435 11.069109 2.190084 35 H 2.797783 5.294349 7.174482 9.316035 2.829232 36 H 4.062771 5.511797 6.988104 11.061846 2.770417 37 H 3.260722 6.392100 7.985269 10.147189 3.500217 38 H 3.783963 1.940627 4.073979 9.691593 1.941836 39 H 5.282372 3.550587 4.970862 11.523355 2.715781 40 H 7.563374 6.043103 5.768050 15.035096 4.718910 41 H 7.580679 5.294274 5.856885 13.992300 4.713364 42 H 6.379723 3.225871 2.149358 12.819288 4.014990 43 H 3.352576 7.361462 8.691603 7.730176 5.837377 44 H 7.103998 2.100444 2.149675 11.862800 4.965931 45 H 4.101932 8.321505 9.928259 5.627721 7.128799 46 H 2.453405 5.730400 7.871964 5.646261 4.809166 47 H 5.841966 9.704080 11.456511 3.487292 8.910249 48 H 4.845874 7.616577 9.747276 3.488952 7.208569 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904516 3.077200 0.000000 15 C 1.508080 2.906737 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825877 4.481559 17 C 3.570613 3.639055 1.393805 3.635761 4.923978 18 C 3.676832 4.440461 5.910912 4.280969 2.220089 19 C 4.429688 4.394152 2.446938 4.845320 5.816618 20 C 4.740553 4.799803 2.435483 4.689442 6.171572 21 C 4.906259 2.534603 3.628659 6.128214 5.434293 22 C 3.915983 4.587309 6.197998 4.752699 2.437069 23 C 5.062494 5.077512 2.789383 5.183544 6.521020 24 C 4.943357 5.555334 7.045891 5.336042 3.586066 25 C 5.647309 3.482068 4.227180 6.576378 6.158369 26 C 6.168686 6.700470 8.340284 6.599764 4.727591 27 C 5.221019 5.785578 7.051758 5.389579 4.120839 28 C 7.358861 7.821039 9.440774 7.676095 5.973973 29 C 6.581538 7.050266 8.319506 6.659489 5.504701 30 C 7.539537 7.976924 9.435061 7.705180 6.302077 31 C 8.918549 9.301009 10.737488 9.016333 7.717572 32 H 1.092618 2.820461 2.629912 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148501 2.583262 34 H 2.761979 1.088466 2.830900 4.234244 3.117331 35 H 2.165059 4.180546 3.548289 1.089608 2.745075 36 H 2.173335 4.243958 2.709042 1.091597 3.443628 37 H 2.164290 4.701711 4.017147 1.092084 2.717124 38 H 3.225624 2.420313 2.734866 3.778451 3.760835 39 H 3.764696 3.876369 2.128195 3.649036 4.958608 40 H 5.137197 5.075627 3.422139 5.619751 6.451414 41 H 5.626339 5.709205 3.420811 5.397539 7.033212 42 H 5.096086 2.872842 3.941538 6.406563 5.613163 43 H 4.950037 5.467479 7.200230 5.791712 3.496165 44 H 6.496048 4.465614 5.023395 7.292468 6.999138 45 H 6.352842 6.887135 8.609805 6.898005 4.855226 46 H 4.568580 5.174265 6.202518 4.638911 3.713052 47 H 8.297403 8.728761 10.425958 8.646592 6.869733 48 H 7.043974 7.472120 8.564485 6.993505 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633053 6.826978 0.000000 19 C 1.381734 2.781346 7.990095 0.000000 20 C 2.750478 1.389601 8.157710 2.421299 0.000000 21 C 3.758095 4.310728 6.812272 4.515558 4.990906 22 C 6.652821 7.302867 1.365150 8.000017 8.562576 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907541 7.806809 1.474515 9.258145 9.173352 25 C 4.882517 4.336149 7.258625 5.549844 5.060489 26 C 9.118963 9.163341 2.508882 10.482204 10.525474 27 C 8.100480 7.582971 2.482649 9.404674 8.955336 28 C 10.311670 10.155813 3.777638 11.668595 11.532150 29 C 9.419426 8.749940 3.760813 10.707158 10.112918 30 C 10.450089 9.974540 4.269020 11.774552 11.348919 31 C 11.799215 11.195627 5.702845 13.109794 12.561115 32 H 2.730336 3.847391 4.308751 3.954213 4.807945 33 H 4.129571 4.489627 3.619932 5.458294 5.741314 34 H 2.886437 4.124121 4.769249 4.158716 5.113075 35 H 4.558246 3.852418 4.094879 5.580402 5.004159 36 H 3.371906 3.011340 5.346893 4.154576 3.853852 37 H 4.539833 4.635413 4.297732 5.500934 5.579137 38 H 4.019237 2.902831 4.940683 5.075030 4.221749 39 H 3.346577 1.082517 6.628943 3.863807 2.145902 40 H 2.150235 3.863638 8.634765 1.082349 3.406734 41 H 3.833451 2.163846 8.932699 3.394930 1.083091 42 H 3.696395 4.807741 7.076349 4.381836 5.368655 43 H 7.572327 8.342223 2.208862 8.907795 9.588274 44 H 5.767003 4.884365 7.970776 6.329745 5.514291 45 H 9.243721 9.554888 2.738303 10.607384 10.889567 46 H 7.335664 6.621392 2.669118 8.596808 7.983885 47 H 11.243922 11.186323 4.651800 12.608703 12.560765 48 H 9.755742 8.829155 4.627757 10.990567 10.160955 21 22 23 24 25 21 C 0.000000 22 C 6.877785 0.000000 23 C 5.057577 8.841445 0.000000 24 C 7.794912 2.536577 9.798865 0.000000 25 C 2.090439 7.684997 5.602178 7.940315 0.000000 26 C 8.856965 3.024694 11.097466 1.399334 9.079414 27 C 7.922826 3.767706 9.755935 1.398602 7.708894 28 C 9.882662 4.405924 12.201027 2.419729 9.891812 29 C 9.052082 4.948740 10.989675 2.419707 8.645807 30 C 9.973992 5.208875 12.155772 2.794668 9.697374 31 C 11.198627 6.619078 13.430804 4.228510 10.770562 32 H 4.946482 4.216073 4.823760 5.691126 6.037481 33 H 3.196434 3.838676 6.118601 4.634725 3.873736 34 H 2.646111 4.602971 5.098843 6.028093 4.138328 35 H 6.405441 4.860635 5.737962 4.898933 6.527631 36 H 6.158877 5.777564 4.330568 6.398327 6.582418 37 H 7.007864 4.626079 5.936664 5.362743 7.594300 38 H 3.697737 5.684363 5.121581 5.621479 3.161268 39 H 4.699172 7.294523 3.367809 7.439058 4.285030 40 H 5.021399 8.493828 2.159851 9.967285 6.293853 41 H 5.777375 9.439230 2.140006 9.853119 5.529357 42 H 1.080589 6.935159 5.160623 8.175263 3.149344 43 H 7.616461 1.079278 9.812365 2.940954 8.493893 44 H 3.134861 8.510276 6.188785 8.512292 1.080665 45 H 9.031833 2.728237 11.339625 2.159880 9.482203 46 H 7.297679 4.030394 8.850718 2.142379 6.971181 47 H 10.747599 5.066260 13.191201 3.402144 10.818968 48 H 9.357793 5.889135 11.141975 3.402306 8.718949 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140783 8.073324 7.518210 8.387593 33 H 5.729820 4.912594 6.821049 6.148341 7.004244 34 H 7.064816 6.465841 8.276896 7.770529 8.591699 35 H 6.222870 4.700769 7.165012 5.885079 7.023196 36 H 7.680233 6.374578 8.740146 7.612987 8.713975 37 H 6.504169 5.571681 7.605274 6.821214 7.746635 38 H 6.953985 5.251492 7.800874 6.323444 7.529342 39 H 8.825438 7.036154 9.710176 8.110584 9.395180 40 H 11.131879 10.222912 12.367270 11.552756 12.563520 41 H 11.230170 9.506864 12.165151 10.587604 11.875889 42 H 9.166752 8.467199 10.272997 9.652160 10.496944 43 H 2.914286 4.308198 4.247703 5.307130 5.285073 44 H 9.651545 8.130422 10.352771 8.945543 10.031703 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.322993 3.266366 0.000000 34 H 9.955379 2.609245 1.777474 0.000000 35 H 8.269981 3.056907 4.252489 4.737689 0.000000 36 H 9.998130 2.499120 4.718424 4.534230 1.773728 37 H 9.061832 2.475839 4.855538 4.874940 1.772307 38 H 8.696757 4.038326 2.602123 3.469907 3.476138 39 H 10.547038 4.309725 4.531630 4.586279 3.548052 40 H 13.925680 4.478113 6.132916 4.635864 6.449563 41 H 13.025614 5.787429 6.596934 6.114251 5.568018 42 H 11.768132 4.909022 3.577169 2.545420 6.839472 43 H 6.624426 5.149968 4.681327 5.387637 5.914985 44 H 11.007188 6.968969 4.770274 5.190431 7.125858 45 H 4.580118 6.836560 5.939371 7.089093 6.680803 46 H 4.595369 5.573773 4.417125 5.955124 3.853214 47 H 2.673005 8.950172 7.712384 9.118722 8.180606 48 H 2.673250 8.046660 6.631796 8.289463 6.106315 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979959 4.813308 0.000000 39 H 3.160097 4.704806 2.417811 0.000000 40 H 4.958608 6.145969 6.051967 4.946065 0.000000 41 H 4.520980 6.285805 4.772436 2.497970 4.292602 42 H 6.427940 7.183852 4.527291 5.369738 4.667942 43 H 6.811895 5.585112 6.680004 8.355060 9.333317 44 H 7.265416 8.341870 3.684972 4.668816 7.108447 45 H 7.984114 6.705857 7.484091 9.328883 11.167655 46 H 5.550993 4.970098 4.332519 6.017792 9.468317 47 H 9.722234 8.513552 8.833318 10.767395 13.269047 48 H 7.862505 7.240376 6.401289 8.083110 11.894691 41 42 43 44 45 41 H 0.000000 42 H 6.243855 0.000000 43 H 10.483846 7.600744 0.000000 44 H 5.794009 4.164927 9.321567 0.000000 45 H 11.664747 9.218040 2.254603 10.136905 0.000000 46 H 8.489379 7.909358 4.778120 7.366536 4.288357 47 H 13.215252 11.089493 4.697717 11.287670 2.452659 48 H 10.532408 10.049502 6.327489 8.897913 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747186 0.0627369 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4856550137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 -0.000000 0.000002 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2087. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2846 2649. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3056 1942. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000639 -0.000002714 -0.000001828 2 9 0.000000406 -0.000002038 -0.000000263 3 9 -0.000000232 0.000001179 0.000000310 4 8 -0.000000266 0.000001324 0.000000547 5 7 0.000000067 -0.000000914 0.000002773 6 7 0.000000232 -0.000000218 -0.000001381 7 7 -0.000000075 0.000000379 0.000003492 8 7 -0.000000069 -0.000000981 0.000004714 9 7 -0.000000388 0.000002050 -0.000000568 10 6 -0.000000072 0.000000095 0.000000161 11 6 0.000000032 -0.000000337 -0.000001470 12 6 0.000000148 -0.000001108 0.000001223 13 6 -0.000000105 0.000000336 0.000000273 14 6 -0.000000096 0.000000956 -0.000002436 15 6 0.000000140 -0.000000938 -0.000001475 16 6 0.000000095 -0.000000628 -0.000000343 17 6 -0.000000294 0.000001725 0.000000597 18 6 0.000000266 -0.000001070 -0.000001368 19 6 0.000000117 -0.000000451 -0.000000028 20 6 -0.000000390 0.000002022 0.000000534 21 6 0.000000199 -0.000001610 0.000003459 22 6 0.000000517 -0.000002417 -0.000001872 23 6 -0.000000192 0.000000888 0.000000399 24 6 0.000000075 -0.000000388 -0.000001324 25 6 -0.000000309 0.000000371 0.000004630 26 6 0.000000255 -0.000001151 -0.000001606 27 6 -0.000000174 0.000001008 -0.000000763 28 6 0.000000185 -0.000000528 -0.000001410 29 6 -0.000000327 0.000001659 -0.000000630 30 6 -0.000000142 0.000000862 -0.000000870 31 6 -0.000000194 0.000001587 -0.000000740 32 1 0.000000310 -0.000001179 -0.000001745 33 1 0.000000187 -0.000001254 0.000001264 34 1 0.000000386 -0.000002131 0.000000883 35 1 -0.000000251 0.000001783 -0.000002143 36 1 -0.000000153 0.000001365 -0.000002418 37 1 0.000000029 0.000000592 -0.000003550 38 1 -0.000000301 0.000001356 0.000001582 39 1 -0.000000508 0.000002579 0.000000705 40 1 0.000000258 -0.000001305 -0.000000254 41 1 -0.000000614 0.000003080 0.000000768 42 1 0.000000345 -0.000002622 0.000003219 43 1 0.000000655 -0.000003301 -0.000002026 44 1 -0.000000397 0.000001092 0.000005433 45 1 0.000000495 -0.000002240 -0.000001976 46 1 -0.000000264 0.000001603 -0.000000577 47 1 0.000000265 -0.000001116 -0.000001651 48 1 -0.000000494 0.000002747 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005433 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000051 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 91 DE= -1.77D-11 DEPred=-4.47D-11 R= 3.97D-01 Trust test= 3.97D-01 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00113 0.00238 0.00311 0.00360 0.00557 Eigenvalues --- 0.00687 0.01011 0.01307 0.01527 0.01588 Eigenvalues --- 0.01836 0.01843 0.02043 0.02117 0.02128 Eigenvalues --- 0.02174 0.02186 0.02200 0.02216 0.02222 Eigenvalues --- 0.02229 0.02237 0.02244 0.02266 0.02277 Eigenvalues --- 0.02292 0.02305 0.02313 0.02330 0.02518 Eigenvalues --- 0.02534 0.02650 0.02921 0.02981 0.03934 Eigenvalues --- 0.04934 0.05017 0.05420 0.05584 0.05683 Eigenvalues --- 0.05724 0.05885 0.06368 0.06682 0.07331 Eigenvalues --- 0.07551 0.08140 0.08518 0.09362 0.12580 Eigenvalues --- 0.14470 0.14828 0.15269 0.15976 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16016 Eigenvalues --- 0.16044 0.16091 0.16155 0.16717 0.16962 Eigenvalues --- 0.17776 0.19212 0.20804 0.21922 0.22076 Eigenvalues --- 0.22677 0.22836 0.23097 0.23843 0.24091 Eigenvalues --- 0.24145 0.24565 0.24831 0.24935 0.25040 Eigenvalues --- 0.25125 0.25862 0.26248 0.26812 0.27270 Eigenvalues --- 0.27735 0.28665 0.29559 0.30140 0.31328 Eigenvalues --- 0.32240 0.32559 0.34031 0.34569 0.34678 Eigenvalues --- 0.34737 0.34794 0.34920 0.35000 0.35153 Eigenvalues --- 0.35516 0.35534 0.35602 0.35623 0.35655 Eigenvalues --- 0.35698 0.35749 0.35807 0.35991 0.36221 Eigenvalues --- 0.36352 0.40644 0.42222 0.42825 0.42843 Eigenvalues --- 0.43218 0.43303 0.44836 0.45898 0.46362 Eigenvalues --- 0.46834 0.47107 0.47549 0.48069 0.48160 Eigenvalues --- 0.48398 0.49484 0.49812 0.50704 0.52364 Eigenvalues --- 0.53062 0.53639 0.55410 0.56415 0.61377 Eigenvalues --- 0.63591 0.67216 1.29897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-5.55444018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68996 0.31004 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 -0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 -0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 -0.00000 0.00000 0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 R43 2.61415 0.00000 0.00000 -0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 -0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 0.00000 -0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 0.00000 0.00000 -0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 0.00000 1.87239 A10 1.90344 0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 -0.00000 0.00000 0.00000 1.92916 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 -0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 -0.00000 0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 -0.00000 0.00000 0.00000 1.90045 A20 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 -0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 -0.00000 0.00000 -0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94246 -0.00000 0.00000 0.00000 0.00000 1.94246 A26 1.90748 -0.00000 -0.00000 0.00000 0.00000 1.90748 A27 2.14074 -0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 -0.00000 0.00000 0.00000 2.11189 A29 2.03054 -0.00000 -0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 -0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 -0.00000 0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89636 -0.00000 -0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 -0.00000 -0.00000 -0.00000 1.89018 A36 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0.00066 D114 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00007 D117 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 -0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.102712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743844 2.565062 2 9 0 -3.543914 -1.092376 1.743314 3 9 0 -7.012266 -1.094042 -1.394644 4 8 0 -0.864936 0.257822 -1.278711 5 7 0 -2.114332 2.041052 0.697263 6 7 0 1.541052 -1.028291 0.241961 7 7 0 -1.823938 2.732773 -0.429228 8 7 0 -3.466207 3.759431 0.714470 9 7 0 8.629803 0.991818 -1.645799 10 6 0 -1.554004 -0.222507 -0.148059 11 6 0 -0.891256 -1.574432 0.258629 12 6 0 -1.417100 0.803481 1.000066 13 6 0 -3.033842 -0.459028 -0.479763 14 6 0 -0.807070 -2.534101 -0.932204 15 6 0 0.474436 -1.400005 0.874068 16 6 0 -3.958614 -0.880200 0.471249 17 6 0 -3.520152 -0.263901 -1.771321 18 6 0 2.646798 -0.984820 1.067095 19 6 0 -5.295200 -1.101235 0.199456 20 6 0 -4.854835 -0.472612 -2.096977 21 6 0 -3.095970 2.667835 1.360333 22 6 0 2.403127 -1.339583 2.362626 23 6 0 -5.719290 -0.887639 -1.100506 24 6 0 3.942753 -0.568977 0.499848 25 6 0 -2.662294 3.750474 -0.374531 26 6 0 5.123739 -0.629135 1.248037 27 6 0 4.000758 -0.101205 -0.816934 28 6 0 6.329853 -0.228344 0.701863 29 6 0 5.202467 0.301227 -1.373878 30 6 0 6.374300 0.240247 -0.615008 31 6 0 7.622241 0.655971 -1.185727 32 1 0 -1.536911 -2.014343 1.022449 33 1 0 -0.359595 1.030083 1.142994 34 1 0 -1.830290 0.414704 1.928982 35 1 0 -0.148694 -2.126447 -1.698757 36 1 0 -1.794596 -2.698530 -1.367337 37 1 0 -0.410374 -3.498511 -0.607870 38 1 0 -1.055016 1.212104 -1.357864 39 1 0 -2.820813 0.053019 -2.534426 40 1 0 -5.976133 -1.427344 0.974996 41 1 0 -5.224469 -0.319193 -3.103415 42 1 0 -3.498447 2.302308 2.294182 43 1 0 3.089273 -1.380429 3.194718 44 1 0 -2.688791 4.508209 -1.144578 45 1 0 5.108279 -0.998637 2.266772 46 1 0 3.087368 -0.056744 -1.396391 47 1 0 7.239437 -0.279322 1.288872 48 1 0 5.237953 0.664038 -2.394598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417491 0.000000 3 F 8.735698 4.677205 0.000000 4 O 4.623913 4.258238 6.295288 0.000000 5 N 5.099320 3.599486 6.180182 2.940301 0.000000 6 N 2.557119 5.302363 8.708734 3.123348 4.794788 7 N 5.968012 4.723349 6.518841 2.786879 1.353436 8 N 7.173869 4.960302 6.370173 4.795900 2.186479 9 N 9.346069 12.807393 15.782528 9.530139 11.046594 10 C 3.869303 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358525 2.391915 3.841879 12 C 3.690896 2.944491 6.375038 2.407375 1.452379 13 C 5.021830 2.367145 4.131357 2.419989 2.912265 14 C 3.907871 4.089900 6.386867 2.813937 5.029524 15 C 1.747039 4.122786 7.828881 3.029317 4.309739 16 C 5.222603 1.354674 3.584979 3.732063 3.462105 17 C 6.261439 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228463 9.968431 4.402186 5.653409 19 C 6.520803 2.334647 2.342973 4.864077 4.498855 20 C 7.398283 4.104930 2.352436 4.137921 4.651520 21 C 5.973695 3.806116 6.089253 4.213102 1.340199 22 C 1.716439 5.984309 10.140365 5.146967 5.882989 23 C 7.482399 3.586292 1.341978 4.990851 4.980454 24 C 3.982000 7.607256 11.130015 5.192373 6.598447 25 C 7.103104 5.358705 6.590313 4.030714 2.090724 26 C 4.704289 8.694142 12.429100 6.560135 7.734528 27 C 4.972035 8.028659 11.072767 4.900726 6.654050 28 C 6.077263 9.966065 13.533548 7.478236 8.743823 29 C 6.288566 9.389260 12.294182 6.068304 7.800779 30 C 6.761107 10.281466 13.475471 7.269618 8.776208 31 C 8.190990 11.675574 14.740251 8.497020 10.013239 32 H 2.769559 2.323301 6.055477 3.302971 4.109183 33 H 3.307896 3.873642 7.430313 2.591604 2.073604 34 H 3.421683 2.289600 6.338429 3.353478 2.059810 35 H 4.373712 4.944156 6.947443 2.524713 5.193524 36 H 4.778749 3.913566 5.458865 3.100345 5.179618 37 H 3.806123 4.597459 7.070040 3.842745 5.940842 38 H 5.232145 4.595927 6.388153 0.976243 2.456186 39 H 6.478036 4.487078 4.492565 2.333285 3.859430 40 H 6.916146 2.572587 2.607653 5.834664 5.198116 41 H 8.356035 5.187761 2.591623 4.761095 5.448749 42 H 5.871210 3.439390 6.122872 4.886805 2.129362 43 H 2.452215 6.796228 11.098889 6.191219 6.709792 44 H 8.040917 6.359065 7.080974 4.627119 3.131971 45 H 4.434233 8.668520 12.661859 7.058926 7.991819 46 H 4.900544 7.409736 10.152763 3.966548 5.986803 47 H 6.776526 10.823504 14.525016 8.518326 9.655420 48 H 7.110701 9.865520 12.416063 6.217352 8.093939 6 7 8 9 10 6 N 0.000000 7 N 5.091096 0.000000 8 N 6.943932 2.249249 0.000000 9 N 7.608867 10.667318 12.631073 0.000000 10 C 3.221921 2.980873 4.500701 10.364735 0.000000 11 C 2.492925 4.460388 5.940392 10.043059 1.559592 12 C 3.561008 2.435276 3.608054 10.391165 1.545828 13 C 4.666327 3.413798 4.405511 11.811232 1.534891 14 C 3.026517 5.387668 7.027879 10.099301 2.552696 15 C 1.294373 4.905198 6.494146 8.864567 2.558479 16 C 5.506435 4.292002 4.672024 12.901727 2.568706 17 C 5.500308 3.695729 4.729616 12.215317 2.549987 18 C 1.380366 6.003912 7.746037 6.860265 4.438970 19 C 6.836773 5.210040 5.218863 14.201814 3.858688 20 C 6.832773 4.716165 5.267135 13.571424 3.841395 21 C 6.034408 2.196545 1.321286 12.220458 3.606520 22 C 2.310259 6.499740 7.947670 7.763658 4.817705 23 C 7.384753 5.360202 5.474101 14.481925 4.324253 24 C 2.458788 6.709655 8.583349 5.385937 5.545643 25 C 6.394120 1.319677 1.353617 11.693492 4.130881 26 C 3.742614 7.898473 9.660817 4.826412 6.834229 27 C 2.833884 6.489132 8.544313 4.828019 5.596203 28 C 4.876888 8.748251 10.576640 3.505721 7.929540 29 C 4.217168 7.495008 9.563801 3.506777 6.886714 30 C 5.069898 8.570783 10.535073 2.591270 7.955513 31 C 6.469613 9.701325 11.670300 1.157428 9.276419 32 H 3.324954 4.972410 6.095367 10.932457 2.140340 33 H 2.942996 2.741412 4.157405 9.412125 2.159262 34 H 4.036611 3.306757 3.916435 11.069131 2.190085 35 H 2.797781 5.294353 7.174477 9.316028 2.829231 36 H 4.062769 5.511802 6.988095 11.061839 2.770418 37 H 3.260715 6.392103 7.985263 10.147174 3.500217 38 H 3.783963 1.940629 4.073977 9.691602 1.941836 39 H 5.282369 3.550591 4.970850 11.523350 2.715782 40 H 7.563376 6.043107 5.768036 15.035101 4.718909 41 H 7.580675 5.294279 5.856869 13.992292 4.713364 42 H 6.379737 3.225871 2.149358 12.819332 4.014983 43 H 3.352576 7.361458 8.691611 7.730177 5.837376 44 H 7.104005 2.100444 2.149675 11.862832 4.965931 45 H 4.101932 8.321507 9.928276 5.627722 7.128801 46 H 2.453404 5.730422 7.871993 5.646261 4.809173 47 H 5.841966 9.704090 11.456539 3.487292 8.910253 48 H 4.845873 7.616603 9.747315 3.488952 7.208576 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904517 3.077197 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391766 3.825872 4.481561 17 C 3.570613 3.639055 1.393805 3.635758 4.923977 18 C 3.676832 4.440470 5.910914 4.280967 2.220089 19 C 4.429688 4.394152 2.446938 4.845314 5.816619 20 C 4.740552 4.799803 2.435483 4.689438 6.171572 21 C 4.906255 2.534603 3.628648 6.128207 5.434297 22 C 3.915983 4.587312 6.197999 4.752699 2.437069 23 C 5.062493 5.077512 2.789383 5.183538 6.521020 24 C 4.943356 5.555347 7.045893 5.336038 3.586066 25 C 5.647308 3.482068 4.227177 6.576377 6.158369 26 C 6.168686 6.700482 8.340286 6.599761 4.727591 27 C 5.221019 5.785597 7.051760 5.389572 4.120839 28 C 7.358861 7.821053 9.440776 7.676090 5.973973 29 C 6.581538 7.050286 8.319508 6.659481 5.504701 30 C 7.539537 7.976942 9.435063 7.705173 6.302077 31 C 8.918548 9.301029 10.737491 9.016325 7.717572 32 H 1.092618 2.820458 2.629914 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148504 2.583265 34 H 2.761979 1.088466 2.830901 4.234243 3.117335 35 H 2.165059 4.180548 3.548283 1.089608 2.745075 36 H 2.173335 4.243958 2.709039 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717123 38 H 3.225624 2.420313 2.734867 3.778454 3.760833 39 H 3.764696 3.876369 2.128195 3.649036 4.958606 40 H 5.137196 5.075627 3.422139 5.619745 6.451416 41 H 5.626339 5.709205 3.420811 5.397535 7.033210 42 H 5.096080 2.872842 3.941523 6.406553 5.613167 43 H 4.950038 5.467481 7.200231 5.791712 3.496165 44 H 6.496048 4.465614 5.023393 7.292468 6.999138 45 H 6.352842 6.887143 8.609807 6.898004 4.855226 46 H 4.568579 5.174285 6.202520 4.638902 3.713051 47 H 8.297403 8.728775 10.425960 8.646588 6.869733 48 H 7.043973 7.472142 8.564488 6.993496 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633057 6.826976 0.000000 19 C 1.381734 2.781346 7.990099 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758082 4.310715 6.812287 4.515544 4.990892 22 C 6.652826 7.302866 1.365149 8.000022 8.562576 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907545 7.806807 1.474515 9.258148 9.173349 25 C 4.882513 4.336144 7.258633 5.549840 5.060485 26 C 9.118968 9.163339 2.508882 10.482208 10.525472 27 C 8.100485 7.582969 2.482649 9.404676 8.955333 28 C 10.311676 10.155811 3.777638 11.668599 11.532147 29 C 9.419430 8.749937 3.760813 10.707160 10.112913 30 C 10.450094 9.974538 4.269020 11.774555 11.348915 31 C 11.799220 11.195624 5.702845 13.109797 12.561111 32 H 2.730337 3.847394 4.308751 3.954215 4.807949 33 H 4.129571 4.489627 3.619944 5.458294 5.741314 34 H 2.886438 4.124122 4.769260 4.158717 5.113076 35 H 4.558240 3.852411 4.094878 5.580394 5.004150 36 H 3.371898 3.011339 5.346891 4.154566 3.853849 37 H 4.539830 4.635412 4.297727 5.500930 5.579135 38 H 4.019238 2.902832 4.940681 5.075031 4.221751 39 H 3.346577 1.082517 6.628939 3.863807 2.145902 40 H 2.150235 3.863638 8.634770 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696376 4.807725 7.076368 4.381815 5.368635 43 H 7.572332 8.342222 2.208861 8.907801 9.588275 44 H 5.767001 4.884363 7.970782 6.329743 5.514289 45 H 9.243726 9.554886 2.738303 10.607389 10.889566 46 H 7.335668 6.621390 2.669118 8.596809 7.983881 47 H 11.243928 11.186321 4.651800 12.608707 12.560762 48 H 9.755746 8.829153 4.627757 10.990568 10.160950 21 22 23 24 25 21 C 0.000000 22 C 6.877795 0.000000 23 C 5.057562 8.841448 0.000000 24 C 7.794935 2.536577 9.798865 0.000000 25 C 2.090439 7.684999 5.602174 7.940330 0.000000 26 C 8.856988 3.024694 11.097467 1.399334 9.079428 27 C 7.922854 3.767706 9.755933 1.398602 7.708918 28 C 9.882691 4.405924 12.201027 2.419729 9.891832 29 C 9.052116 4.948740 10.989673 2.419707 8.645835 30 C 9.974025 5.208875 12.155771 2.794668 9.697400 31 C 11.198664 6.619079 13.430803 4.228510 10.770592 32 H 4.946475 4.216074 4.823763 5.691126 6.037479 33 H 3.196438 3.838679 6.118601 4.634742 3.873736 34 H 2.646111 4.602977 5.098844 6.028108 4.138328 35 H 6.405436 4.860636 5.737952 4.898930 6.527631 36 H 6.158867 5.777564 4.330560 6.398324 6.582417 37 H 7.007858 4.626079 5.936661 5.362734 7.594299 38 H 3.697735 5.684357 5.121583 5.621480 3.161267 39 H 4.699162 7.294519 3.367809 7.439054 4.285026 40 H 5.021386 8.493834 2.159851 9.967289 6.293850 41 H 5.777361 9.439228 2.140006 9.853114 5.529353 42 H 1.080589 6.935173 5.160602 8.175290 3.149344 43 H 7.616471 1.079278 9.812368 2.940954 8.493893 44 H 3.134861 8.510275 6.188783 8.512305 1.080665 45 H 9.031852 2.728237 11.339627 2.159880 9.482212 46 H 7.297707 4.030394 8.850715 2.142379 6.971206 47 H 10.747627 5.066261 13.191201 3.402144 10.818986 48 H 9.357829 5.889135 11.141972 3.402306 8.718982 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433843 32 H 6.806905 6.140782 8.073323 7.518209 8.387592 33 H 5.729834 4.912617 6.821067 6.148366 7.004267 34 H 7.064830 6.465860 8.276912 7.770549 8.591718 35 H 6.222868 4.700763 7.165008 5.885071 7.023190 36 H 7.680231 6.374572 8.740142 7.612980 8.713970 37 H 6.504162 5.571668 7.605265 6.821199 7.746623 38 H 6.953985 5.251499 7.800876 6.323452 7.529348 39 H 8.825433 7.036149 9.710171 8.110579 9.395175 40 H 11.131884 10.222916 12.367275 11.552760 12.563525 41 H 11.230166 9.506857 12.165145 10.587597 11.875883 42 H 9.166781 8.467230 10.273031 9.652196 10.496981 43 H 2.914286 4.308198 4.247704 5.307130 5.285074 44 H 9.651556 8.130443 10.352788 8.945570 10.031728 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323017 3.266363 0.000000 34 H 9.955400 2.609241 1.777474 0.000000 35 H 8.269975 3.056907 4.252495 4.737690 0.000000 36 H 9.998124 2.499119 4.718426 4.534228 1.773728 37 H 9.061818 2.475840 4.855540 4.874940 1.772307 38 H 8.696764 4.038326 2.602121 3.469907 3.476140 39 H 10.547033 4.309728 4.531629 4.586280 3.548047 40 H 13.925685 4.478114 6.132917 4.635865 6.449554 41 H 13.025607 5.787432 6.596934 6.114252 5.568009 42 H 11.768173 4.909012 3.577175 2.545420 6.839465 43 H 6.624427 5.149969 4.681328 5.387642 5.914987 44 H 11.007217 6.968968 4.770273 5.190431 7.125859 45 H 4.580119 6.836560 5.939379 7.089103 6.680804 46 H 4.595369 5.573773 4.417151 5.955143 3.853205 47 H 2.673005 8.950172 7.712400 9.118738 8.180604 48 H 2.673250 8.046659 6.631823 8.289485 6.106305 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979966 4.813310 0.000000 39 H 3.160101 4.704806 2.417812 0.000000 40 H 4.958598 6.145964 6.051968 4.946065 0.000000 41 H 4.520978 6.285803 4.772437 2.497970 4.292602 42 H 6.427924 7.183843 4.527288 5.369725 4.667921 43 H 6.811895 5.585112 6.679997 8.355057 9.333324 44 H 7.265417 8.341871 3.684972 4.668813 7.108445 45 H 7.984114 6.705853 7.484088 9.328879 11.167661 46 H 5.550986 4.970083 4.332529 6.017788 9.468319 47 H 9.722231 8.513543 8.833319 10.767390 13.269053 48 H 7.862497 7.240359 6.401300 8.083105 11.894694 41 42 43 44 45 41 H 0.000000 42 H 6.243835 0.000000 43 H 10.483845 7.600760 0.000000 44 H 5.794007 4.164927 9.321565 0.000000 45 H 11.664743 9.218065 2.254603 10.136911 0.000000 46 H 8.489372 7.909387 4.778120 7.366560 4.288357 47 H 13.215246 11.089527 4.697718 11.287686 2.452659 48 H 10.532399 10.049540 6.327489 8.897947 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747189 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4854837644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3001. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2791 1544. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2932 1156. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002724 -0.000001969 2 9 0.000000382 -0.000002015 -0.000000373 3 9 -0.000000242 0.000001192 0.000000335 4 8 -0.000000308 0.000001281 0.000000514 5 7 -0.000000010 -0.000000876 0.000002744 6 7 0.000000148 -0.000000167 -0.000001321 7 7 -0.000000277 0.000000303 0.000003239 8 7 0.000000084 -0.000000835 0.000004811 9 7 -0.000000259 0.000002148 -0.000000597 10 6 0.000000026 0.000000055 0.000000210 11 6 0.000000104 -0.000000296 -0.000001404 12 6 0.000000168 -0.000001140 0.000001205 13 6 -0.000000063 0.000000387 0.000000144 14 6 -0.000000066 0.000000933 -0.000002465 15 6 0.000000203 -0.000000986 -0.000001417 16 6 0.000000095 -0.000000705 0.000000008 17 6 -0.000000326 0.000001715 0.000000525 18 6 0.000000169 -0.000001059 -0.000001522 19 6 0.000000092 -0.000000428 -0.000000004 20 6 -0.000000421 0.000002009 0.000000565 21 6 0.000000251 -0.000001626 0.000003581 22 6 0.000000542 -0.000002470 -0.000001768 23 6 -0.000000163 0.000000941 0.000000228 24 6 0.000000134 -0.000000399 -0.000001319 25 6 -0.000000271 0.000000298 0.000004638 26 6 0.000000340 -0.000001159 -0.000001601 27 6 -0.000000143 0.000001027 -0.000000824 28 6 0.000000165 -0.000000466 -0.000001542 29 6 -0.000000125 0.000001668 -0.000000529 30 6 -0.000000051 0.000000939 -0.000000966 31 6 -0.000000605 0.000001406 -0.000000576 32 1 0.000000294 -0.000001184 -0.000001754 33 1 0.000000184 -0.000001244 0.000001282 34 1 0.000000367 -0.000002164 0.000000889 35 1 -0.000000253 0.000001783 -0.000002137 36 1 -0.000000162 0.000001364 -0.000002429 37 1 0.000000016 0.000000610 -0.000003547 38 1 -0.000000306 0.000001381 0.000001613 39 1 -0.000000493 0.000002550 0.000000710 40 1 0.000000244 -0.000001292 -0.000000244 41 1 -0.000000604 0.000003072 0.000000797 42 1 0.000000374 -0.000002586 0.000003254 43 1 0.000000699 -0.000003299 -0.000001990 44 1 -0.000000404 0.000001082 0.000005418 45 1 0.000000476 -0.000002255 -0.000001979 46 1 -0.000000292 0.000001590 -0.000000574 47 1 0.000000238 -0.000001108 -0.000001651 48 1 -0.000000518 0.000002745 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005418 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000058 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 92 DE= 5.00D-11 DEPred=-1.10D-11 R=-4.54D+00 Trust test=-4.54D+00 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00116 0.00282 0.00320 0.00384 0.00548 Eigenvalues --- 0.00676 0.01011 0.01259 0.01529 0.01590 Eigenvalues --- 0.01826 0.01851 0.02048 0.02118 0.02136 Eigenvalues --- 0.02174 0.02186 0.02203 0.02218 0.02221 Eigenvalues --- 0.02230 0.02237 0.02249 0.02267 0.02278 Eigenvalues --- 0.02296 0.02306 0.02313 0.02331 0.02512 Eigenvalues --- 0.02534 0.02660 0.02920 0.02966 0.03932 Eigenvalues --- 0.04941 0.05004 0.05432 0.05584 0.05682 Eigenvalues --- 0.05737 0.05877 0.06371 0.06667 0.07319 Eigenvalues --- 0.07554 0.08183 0.08460 0.09369 0.12385 Eigenvalues --- 0.14553 0.14815 0.15259 0.15981 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16018 Eigenvalues --- 0.16046 0.16090 0.16161 0.16717 0.16982 Eigenvalues --- 0.17830 0.19118 0.20683 0.21865 0.22078 Eigenvalues --- 0.22656 0.22888 0.23127 0.23884 0.24095 Eigenvalues --- 0.24143 0.24579 0.24855 0.24949 0.25044 Eigenvalues --- 0.25128 0.25873 0.26278 0.26774 0.27252 Eigenvalues --- 0.27825 0.28636 0.29559 0.30093 0.31344 Eigenvalues --- 0.32238 0.32550 0.33913 0.34569 0.34666 Eigenvalues --- 0.34736 0.34797 0.34944 0.34992 0.35153 Eigenvalues --- 0.35516 0.35535 0.35588 0.35625 0.35648 Eigenvalues --- 0.35699 0.35751 0.35806 0.35995 0.36219 Eigenvalues --- 0.36309 0.40623 0.42231 0.42778 0.42838 Eigenvalues --- 0.43272 0.43314 0.44827 0.45987 0.46394 Eigenvalues --- 0.46798 0.47111 0.47584 0.48050 0.48170 Eigenvalues --- 0.48383 0.49473 0.49775 0.50727 0.52340 Eigenvalues --- 0.53001 0.53588 0.55360 0.56442 0.61431 Eigenvalues --- 0.63513 0.66887 1.29877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-8.20621119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16069415D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 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D121 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.937110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747297 -1.743882 2.565055 2 9 0 -3.543903 -1.092355 1.743329 3 9 0 -7.012285 -1.094029 -1.394596 4 8 0 -0.864942 0.257784 -1.278738 5 7 0 -2.114300 2.041050 0.697226 6 7 0 1.541044 -1.028302 0.241961 7 7 0 -1.823920 2.732749 -0.429283 8 7 0 -3.466138 3.759460 0.714441 9 7 0 8.629778 0.991903 -1.645756 10 6 0 -1.554003 -0.222525 -0.148074 11 6 0 -0.891263 -1.574450 0.258623 12 6 0 -1.417079 0.803475 1.000038 13 6 0 -3.033847 -0.459037 -0.479761 14 6 0 -0.807079 -2.534126 -0.932204 15 6 0 0.474429 -1.400028 0.874064 16 6 0 -3.958613 -0.880191 0.471266 17 6 0 -3.520167 -0.263923 -1.771317 18 6 0 2.646789 -0.984837 1.067096 19 6 0 -5.295203 -1.101216 0.199487 20 6 0 -4.854855 -0.472626 -2.096957 21 6 0 -3.095907 2.667866 1.360312 22 6 0 2.403120 -1.339615 2.362623 23 6 0 -5.719304 -0.887633 -1.100473 24 6 0 3.942742 -0.568978 0.499855 25 6 0 -2.662253 3.750468 -0.374580 26 6 0 5.123737 -0.629192 1.248026 27 6 0 4.000735 -0.101131 -0.816901 28 6 0 6.329848 -0.228379 0.701860 29 6 0 5.202441 0.301323 -1.373836 30 6 0 6.374282 0.240288 -0.614983 31 6 0 7.622220 0.656036 -1.185693 32 1 0 -1.536922 -2.014354 1.022445 33 1 0 -0.359570 1.030067 1.142954 34 1 0 -1.830266 0.414713 1.928961 35 1 0 -0.148695 -2.126482 -1.698756 36 1 0 -1.794603 -2.698550 -1.367342 37 1 0 -0.410392 -3.498538 -0.607862 38 1 0 -1.055017 1.212067 -1.357902 39 1 0 -2.820832 0.052981 -2.534432 40 1 0 -5.976133 -1.427310 0.975037 41 1 0 -5.224497 -0.319217 -3.103395 42 1 0 -3.498368 2.302361 2.294176 43 1 0 3.089266 -1.380463 3.194715 44 1 0 -2.688753 4.508190 -1.144640 45 1 0 5.108285 -0.998756 2.266738 46 1 0 3.087338 -0.056628 -1.396344 47 1 0 7.239439 -0.279401 1.288855 48 1 0 5.237917 0.664193 -2.394535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417478 0.000000 3 F 8.735688 4.677205 0.000000 4 O 4.623930 4.258238 6.295287 0.000000 5 N 5.099337 3.599489 6.180185 2.940301 0.000000 6 N 2.557119 5.302348 8.708735 3.123349 4.794761 7 N 5.968035 4.723346 6.518833 2.786874 1.353436 8 N 7.173882 4.960319 6.370207 4.795906 2.186479 9 N 9.346067 12.807363 15.782533 9.530129 11.046515 10 C 3.869312 2.879880 5.666231 1.408511 2.480370 11 C 2.834292 3.077867 6.358525 2.391914 3.841879 12 C 3.690912 2.944492 6.375039 2.407375 1.452379 13 C 5.021830 2.367145 4.131357 2.419988 2.912267 14 C 3.907862 4.089913 6.386883 2.813929 5.029524 15 C 1.747038 4.122775 7.828878 3.029326 4.309734 16 C 5.222595 1.354674 3.584979 3.732064 3.462109 17 C 6.261441 3.611038 3.609139 2.750460 3.658287 18 C 2.535371 6.228444 9.968428 4.402193 5.653385 19 C 6.520792 2.334647 2.342973 4.864077 4.498858 20 C 7.398280 4.104931 2.352437 4.137920 4.651523 21 C 5.973704 3.806134 6.089284 4.213109 1.340199 22 C 1.716439 5.984292 10.140358 5.146982 5.882987 23 C 7.482392 3.586292 1.341978 4.990850 4.980458 24 C 3.982000 7.607233 11.130015 5.192374 6.598406 25 C 7.103124 5.358710 6.590323 4.030716 2.090724 26 C 4.704288 8.694126 12.429101 6.560148 7.734517 27 C 4.972033 8.028627 11.072768 4.900707 6.653959 28 C 6.077262 9.966045 13.533550 7.478243 8.743795 29 C 6.288564 9.389227 12.294184 6.068284 7.800682 30 C 6.761105 10.281438 13.475473 7.269611 8.776142 31 C 8.190988 11.675544 14.740254 8.497010 10.013164 32 H 2.769558 2.323301 6.055467 3.302970 4.109189 33 H 3.307918 3.873642 7.430313 2.591605 2.073605 34 H 3.421692 2.289600 6.338427 3.353478 2.059811 35 H 4.373701 4.944168 6.947470 2.524707 5.193520 36 H 4.778743 3.913589 5.458885 3.100327 5.179619 37 H 3.806109 4.597468 7.070050 3.842739 5.940842 38 H 5.232166 4.595927 6.388150 0.976243 2.456185 39 H 6.478042 4.487077 4.492565 2.333284 3.859432 40 H 6.916132 2.572588 2.607651 5.834665 5.198120 41 H 8.356034 5.187761 2.591624 4.761094 5.448752 42 H 5.871212 3.439419 6.122917 4.886814 2.129361 43 H 2.452216 6.796209 11.098880 6.191235 6.709791 44 H 8.040938 6.359068 7.080979 4.627118 3.131971 45 H 4.434233 8.668510 12.661858 7.058947 7.991841 46 H 4.900541 7.409698 10.152762 3.966510 5.986679 47 H 6.776526 10.823488 14.525018 8.518338 9.655410 48 H 7.110699 9.865482 12.416065 6.217320 8.093814 6 7 8 9 10 6 N 0.000000 7 N 5.091076 0.000000 8 N 6.943902 2.249249 0.000000 9 N 7.608867 10.667247 12.630957 0.000000 10 C 3.221913 2.980868 4.500710 10.364714 0.000000 11 C 2.492925 4.460384 5.940399 10.043060 1.559592 12 C 3.560980 2.435277 3.608054 10.391105 1.545828 13 C 4.666323 3.413791 4.405532 11.811220 1.534891 14 C 3.026524 5.387659 7.027891 10.099322 2.552696 15 C 1.294374 4.905197 6.494140 8.864567 2.558479 16 C 5.506428 4.291996 4.672047 12.901710 2.568707 17 C 5.500310 3.695720 4.729642 12.215319 2.549986 18 C 1.380366 6.003901 7.746005 6.860264 4.438965 19 C 6.836768 5.210033 5.218891 14.201802 3.858688 20 C 6.832776 4.716157 5.267166 13.571432 3.841396 21 C 6.034375 2.196545 1.321287 12.220351 3.606529 22 C 2.310260 6.499750 7.947657 7.763656 4.817708 23 C 7.384753 5.360194 5.474133 14.481925 4.324253 24 C 2.458788 6.709626 8.583293 5.385936 5.545633 25 C 6.394097 1.319677 1.353617 11.693397 4.130883 26 C 3.742612 7.898477 9.660793 4.826412 6.834229 27 C 2.833887 6.489046 8.544200 4.828019 5.596176 28 C 4.876887 8.748239 10.576594 3.505720 7.929535 29 C 4.217171 7.494915 9.563674 3.506777 6.886686 30 C 5.069898 8.570727 10.534980 2.591270 7.955496 31 C 6.469613 9.701260 11.670194 1.157428 9.276400 32 H 3.324955 4.972410 6.095381 10.932459 2.140340 33 H 2.942960 2.741418 4.157399 9.412053 2.159262 34 H 4.036582 3.306757 3.916435 11.069068 2.190084 35 H 2.797784 5.294342 7.174486 9.316047 2.829233 36 H 4.062773 5.511789 6.988114 11.061858 2.770416 37 H 3.260731 6.392096 7.985274 10.147215 3.500216 38 H 3.783959 1.940623 4.073981 9.691573 1.941836 39 H 5.282375 3.550583 4.970873 11.523358 2.715781 40 H 7.563369 6.043101 5.768064 15.035085 4.718910 41 H 7.580682 5.294270 5.856902 13.992308 4.713364 42 H 6.379701 3.225871 2.149358 12.819216 4.014996 43 H 3.352576 7.361471 8.691598 7.730172 5.837379 44 H 7.103984 2.100444 2.149676 11.862737 4.965931 45 H 4.101927 8.321545 9.928291 5.627722 7.128810 46 H 2.453410 5.730295 7.871848 5.646262 4.809132 47 H 5.841964 9.704097 11.456514 3.487291 8.910253 48 H 4.845877 7.616474 9.747152 3.488952 7.208540 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529364 0.000000 14 C 1.531710 3.904516 3.077206 0.000000 15 C 1.508080 2.906733 3.876378 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825885 4.481555 17 C 3.570612 3.639055 1.393805 3.635764 4.923979 18 C 3.676831 4.440448 5.910910 4.280970 2.220089 19 C 4.429688 4.394153 2.446938 4.845329 5.816614 20 C 4.740552 4.799804 2.435483 4.689448 6.171573 21 C 4.906263 2.534603 3.628669 6.128220 5.434288 22 C 3.915983 4.587308 6.197997 4.752696 2.437069 23 C 5.062493 5.077513 2.789383 5.183552 6.521018 24 C 4.943356 5.555312 7.045887 5.336047 3.586066 25 C 5.647309 3.482068 4.227183 6.576377 6.158367 26 C 6.168684 6.700470 8.340286 6.599754 4.727589 27 C 5.221022 5.785524 7.051744 5.389604 4.120841 28 C 7.358859 7.821029 9.440773 7.676090 5.973972 29 C 6.581541 7.050211 8.319492 6.659515 5.504702 30 C 7.539537 7.976890 9.435053 7.705190 6.302077 31 C 8.918549 9.300972 10.737480 9.016344 7.717572 32 H 1.092618 2.820466 2.629908 2.150229 2.108304 33 H 2.801473 1.090914 3.464447 4.148496 2.583257 34 H 2.761979 1.088466 2.830899 4.234245 3.117324 35 H 2.165059 4.180542 3.548298 1.089608 2.745073 36 H 2.173335 4.243959 2.709048 1.091597 3.443627 37 H 2.164289 4.701710 4.017150 1.092084 2.717124 38 H 3.225623 2.420313 2.734865 3.778446 3.760840 39 H 3.764695 3.876369 2.128195 3.649036 4.958611 40 H 5.137197 5.075628 3.422139 5.619762 6.451409 41 H 5.626339 5.709205 3.420811 5.397543 7.033213 42 H 5.096091 2.872842 3.941552 6.406573 5.613156 43 H 4.950038 5.467479 7.200229 5.791709 3.496165 44 H 6.496048 4.465614 5.023396 7.292465 6.999137 45 H 6.352836 6.887157 8.609812 6.897979 4.855222 46 H 4.568585 5.174185 6.202496 4.638955 3.713054 47 H 8.297400 8.728764 10.425961 8.646579 6.869732 48 H 7.043978 7.472048 8.564466 6.993543 6.134784 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633046 6.826979 0.000000 19 C 1.381734 2.781345 7.990089 0.000000 20 C 2.750478 1.389601 8.157711 2.421299 0.000000 21 C 3.758107 4.310740 6.812251 4.515572 4.990921 22 C 6.652815 7.302869 1.365150 8.000011 8.562577 23 C 2.360180 2.382279 8.642877 1.383971 1.382926 24 C 7.907533 7.806810 1.474515 9.258138 9.173354 25 C 4.882520 4.336153 7.258613 5.549848 5.060495 26 C 9.118960 9.163346 2.508882 10.482201 10.525479 27 C 8.100465 7.582966 2.482649 9.404663 8.955335 28 C 10.311666 10.155818 3.777637 11.668591 11.532155 29 C 9.419410 8.749935 3.760812 10.707146 10.112917 30 C 10.450078 9.974540 4.269019 11.774544 11.348921 31 C 11.799203 11.195626 5.702844 13.109785 12.561117 32 H 2.730332 3.847385 4.308751 3.954208 4.807939 33 H 4.129571 4.489628 3.619916 5.458294 5.741315 34 H 2.886436 4.124120 4.769232 4.158715 5.113074 35 H 4.558257 3.852429 4.094877 5.580416 5.004172 36 H 3.371920 3.011341 5.346893 4.154591 3.853857 37 H 4.539839 4.635414 4.297736 5.500940 5.579139 38 H 4.019237 2.902830 4.940685 5.075029 4.221748 39 H 3.346577 1.082517 6.628947 3.863806 2.145902 40 H 2.150235 3.863638 8.634757 1.082349 3.406733 41 H 3.833451 2.163846 8.932703 3.394930 1.083091 42 H 3.696413 4.807757 7.076324 4.381858 5.368675 43 H 7.572321 8.342225 2.208861 8.907788 9.588274 44 H 5.767005 4.884367 7.970767 6.329747 5.514294 45 H 9.243723 9.554896 2.738302 10.607383 10.889573 46 H 7.335642 6.621381 2.669118 8.596792 7.983880 47 H 11.243921 11.186331 4.651800 12.608701 12.560772 48 H 9.755722 8.829147 4.627757 10.990553 10.160953 21 22 23 24 25 21 C 0.000000 22 C 6.877778 0.000000 23 C 5.057593 8.841442 0.000000 24 C 7.794878 2.536577 9.798863 0.000000 25 C 2.090439 7.685000 5.602183 7.940290 0.000000 26 C 8.856960 3.024695 11.097467 1.399334 9.079422 27 C 7.922747 3.767703 9.755930 1.398602 7.708818 28 C 9.882643 4.405924 12.201028 2.419729 9.891806 29 C 9.051998 4.948737 10.989670 2.419707 8.645723 30 C 9.973936 5.208873 12.155770 2.794667 9.697325 31 C 11.198564 6.619076 13.430802 4.228509 10.770506 32 H 4.946491 4.216074 4.823754 5.691127 6.037485 33 H 3.196430 3.838678 6.118602 4.634697 3.873737 34 H 2.646111 4.602965 5.098843 6.028069 4.138329 35 H 6.405444 4.860629 5.737977 4.898935 6.527630 36 H 6.158888 5.777562 4.330579 6.398330 6.582417 37 H 7.007870 4.626077 5.936669 5.362754 7.594300 38 H 3.697738 5.684373 5.121580 5.621474 3.161267 39 H 4.699183 7.294529 3.367809 7.439063 4.285034 40 H 5.021414 8.493819 2.159850 9.967276 6.293858 41 H 5.777390 9.439232 2.140006 9.853124 5.529363 42 H 1.080589 6.935145 5.160646 8.175225 3.149343 43 H 7.616453 1.079278 9.812361 2.940952 8.493897 44 H 3.134861 8.510281 6.188788 8.512269 1.080665 45 H 9.031859 2.728240 11.339627 2.159879 9.482244 46 H 7.297571 4.030390 8.850709 2.142379 6.971067 47 H 10.747597 5.066262 13.191203 3.402144 10.818981 48 H 9.357682 5.889132 11.141969 3.402305 8.718830 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140786 8.073323 7.518213 8.387594 33 H 5.729820 4.912525 6.821038 6.148274 7.004203 34 H 7.064811 6.465789 8.276883 7.770475 8.591664 35 H 6.222856 4.700796 7.165003 5.885105 7.023204 36 H 7.680223 6.374599 8.740140 7.613009 8.713983 37 H 6.504157 5.571725 7.605271 6.821257 7.746656 38 H 6.953998 5.251457 7.800880 6.323408 7.529327 39 H 8.825447 7.036152 9.710185 8.110583 9.395184 40 H 11.131874 10.222900 12.367264 11.552743 12.563510 41 H 11.230177 9.506867 12.165159 10.587609 11.875896 42 H 9.166740 8.467120 10.272972 9.652075 10.496884 43 H 2.914289 4.308193 4.247704 5.307125 5.285070 44 H 9.651556 8.130345 10.352768 8.945457 10.031656 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792688 0.000000 33 H 8.322948 3.266371 0.000000 34 H 9.955340 2.609251 1.777474 0.000000 35 H 8.269991 3.056907 4.252480 4.737688 0.000000 36 H 9.998140 2.499121 4.718421 4.534236 1.773728 37 H 9.061856 2.475838 4.855534 4.874941 1.772307 38 H 8.696739 4.038326 2.602125 3.469907 3.476134 39 H 10.547042 4.309719 4.531631 4.586279 3.548060 40 H 13.925669 4.478109 6.132917 4.635864 6.449576 41 H 13.025622 5.787422 6.596935 6.114251 5.568032 42 H 11.768065 4.909033 3.577163 2.545420 6.839479 43 H 6.624422 5.149969 4.681329 5.387632 5.914980 44 H 11.007131 6.968971 4.770274 5.190431 7.125855 45 H 4.580119 6.836554 5.939398 7.089109 6.680774 46 H 4.595369 5.573779 4.417026 5.955052 3.853266 47 H 2.673004 8.950170 7.712388 9.118721 8.180590 48 H 2.673249 8.046665 6.631709 8.289395 6.106355 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979950 4.813305 0.000000 39 H 3.160090 4.704804 2.417810 0.000000 40 H 4.958626 6.145976 6.051966 4.946065 0.000000 41 H 4.520981 6.285807 4.772435 2.497970 4.292602 42 H 6.427958 7.183861 4.527294 5.369751 4.667965 43 H 6.811893 5.585109 6.680015 8.355066 9.333306 44 H 7.265411 8.341868 3.684970 4.668817 7.108450 45 H 7.984090 6.705821 7.484119 9.328894 11.167652 46 H 5.551031 4.970168 4.332455 6.017784 9.468301 47 H 9.722221 8.513536 8.833334 10.767406 13.269043 48 H 7.862539 7.240437 6.401234 8.083105 11.894676 41 42 43 44 45 41 H 0.000000 42 H 6.243874 0.000000 43 H 10.483848 7.600729 0.000000 44 H 5.794013 4.164927 9.321573 0.000000 45 H 11.664753 9.218059 2.254613 10.136950 0.000000 46 H 8.489380 7.909254 4.778113 7.366420 4.288357 47 H 13.215261 11.089484 4.697720 11.287688 2.452661 48 H 10.532411 10.049393 6.327483 8.897789 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747183 0.0627371 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4863034891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1640 1445. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000561 -0.000002822 -0.000001814 2 9 0.000000394 -0.000002041 -0.000000268 3 9 -0.000000276 0.000001183 0.000000263 4 8 -0.000000216 0.000001305 0.000000521 5 7 0.000000158 -0.000000757 0.000002606 6 7 -0.000000258 -0.000000331 -0.000001160 7 7 -0.000000280 0.000000500 0.000003594 8 7 -0.000000003 -0.000001066 0.000004780 9 7 -0.000000530 0.000001988 -0.000000530 10 6 0.000000009 0.000000048 0.000000145 11 6 0.000000217 -0.000000401 -0.000001348 12 6 0.000000196 -0.000001217 0.000001224 13 6 -0.000000090 0.000000288 0.000000305 14 6 -0.000000138 0.000000946 -0.000002404 15 6 0.000000419 -0.000000747 -0.000001768 16 6 0.000000308 -0.000000610 -0.000000155 17 6 -0.000000453 0.000001741 0.000000359 18 6 0.000000551 -0.000001055 -0.000001348 19 6 -0.000000167 -0.000000480 -0.000000201 20 6 -0.000000326 0.000002039 0.000000514 21 6 -0.000000031 -0.000001477 0.000003499 22 6 0.000000443 -0.000002376 -0.000001928 23 6 -0.000000092 0.000000892 0.000000525 24 6 0.000000070 -0.000000407 -0.000001237 25 6 -0.000000061 0.000000199 0.000004483 26 6 0.000000245 -0.000001117 -0.000001629 27 6 -0.000000135 0.000001034 -0.000000886 28 6 0.000000063 -0.000000514 -0.000001429 29 6 -0.000000380 0.000001609 -0.000000615 30 6 -0.000000164 0.000000833 -0.000000875 31 6 0.000000027 0.000001695 -0.000000786 32 1 0.000000312 -0.000001167 -0.000001709 33 1 0.000000196 -0.000001275 0.000001224 34 1 0.000000337 -0.000002134 0.000000944 35 1 -0.000000255 0.000001771 -0.000002144 36 1 -0.000000198 0.000001363 -0.000002432 37 1 0.000000021 0.000000593 -0.000003579 38 1 -0.000000333 0.000001446 0.000001559 39 1 -0.000000511 0.000002585 0.000000708 40 1 0.000000303 -0.000001301 -0.000000190 41 1 -0.000000585 0.000003079 0.000000794 42 1 0.000000352 -0.000002618 0.000003285 43 1 0.000000710 -0.000003309 -0.000001965 44 1 -0.000000456 0.000001117 0.000005481 45 1 0.000000517 -0.000002232 -0.000001941 46 1 -0.000000250 0.000001582 -0.000000609 47 1 0.000000290 -0.000001118 -0.000001583 48 1 -0.000000512 0.000002734 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005481 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000055 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 93 DE= 3.91D-11 DEPred=-2.94D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00118 0.00268 0.00306 0.00362 0.00546 Eigenvalues --- 0.00702 0.01011 0.01280 0.01530 0.01590 Eigenvalues --- 0.01827 0.01841 0.02048 0.02117 0.02130 Eigenvalues --- 0.02174 0.02187 0.02201 0.02218 0.02222 Eigenvalues --- 0.02231 0.02237 0.02245 0.02266 0.02277 Eigenvalues --- 0.02294 0.02306 0.02313 0.02330 0.02513 Eigenvalues --- 0.02534 0.02658 0.02916 0.02978 0.03931 Eigenvalues --- 0.04935 0.05024 0.05429 0.05587 0.05684 Eigenvalues --- 0.05734 0.05878 0.06376 0.06681 0.07325 Eigenvalues --- 0.07546 0.08166 0.08502 0.09364 0.12516 Eigenvalues --- 0.14560 0.14906 0.15205 0.15982 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16052 0.16095 0.16166 0.16713 0.16975 Eigenvalues --- 0.17820 0.19091 0.20685 0.21905 0.22039 Eigenvalues --- 0.22666 0.22843 0.23152 0.23883 0.24091 Eigenvalues --- 0.24157 0.24576 0.24852 0.24941 0.25049 Eigenvalues --- 0.25128 0.25874 0.26253 0.26804 0.27263 Eigenvalues --- 0.27925 0.28650 0.29556 0.30093 0.31368 Eigenvalues --- 0.32228 0.32592 0.34105 0.34571 0.34677 Eigenvalues --- 0.34746 0.34794 0.34958 0.35024 0.35145 Eigenvalues --- 0.35516 0.35537 0.35598 0.35627 0.35678 Eigenvalues --- 0.35701 0.35755 0.35810 0.36007 0.36226 Eigenvalues --- 0.36364 0.40751 0.42243 0.42786 0.42914 Eigenvalues --- 0.43259 0.43306 0.44795 0.45907 0.46434 Eigenvalues --- 0.46829 0.47109 0.47589 0.48060 0.48202 Eigenvalues --- 0.48444 0.49484 0.49860 0.50799 0.52377 Eigenvalues --- 0.53013 0.53691 0.55415 0.56425 0.61493 Eigenvalues --- 0.63467 0.67029 1.30136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-5.44590623D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52786 0.47214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 -0.00000 0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 0.00000 2.92119 R18 2.90052 0.00000 -0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 -0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 0.00000 -0.00000 0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 0.00000 -0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 -0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 0.00000 -0.00000 0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 0.00000 -0.00000 1.85479 A18 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1.92813 A55 2.14383 0.00000 -0.00000 0.00000 0.00000 2.14383 A56 2.21121 0.00000 0.00000 -0.00000 0.00000 2.21121 A57 1.92338 0.00000 0.00000 0.00000 0.00000 1.92338 A58 2.11000 -0.00000 -0.00000 -0.00000 -0.00000 2.11000 A59 2.24979 -0.00000 0.00000 -0.00000 0.00000 2.24979 A60 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 A61 2.08345 -0.00000 -0.00000 -0.00000 -0.00000 2.08345 A62 2.13127 0.00000 0.00000 0.00000 0.00000 2.13127 A63 2.12227 -0.00000 0.00000 -0.00000 0.00000 2.12227 A64 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A65 2.07461 0.00000 -0.00000 -0.00000 -0.00000 2.07461 A66 1.99955 -0.00000 -0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A68 2.15804 -0.00000 -0.00000 -0.00000 -0.00000 2.15804 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07412 -0.00000 -0.00000 -0.00000 -0.00000 2.07412 A72 2.10834 -0.00000 0.00000 -0.00000 0.00000 2.10834 A73 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A75 2.09044 0.00000 0.00000 0.00000 0.00000 2.09045 A76 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A77 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A78 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A79 2.09975 -0.00000 -0.00000 -0.00000 -0.00000 2.09975 A80 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A81 2.09363 -0.00000 -0.00000 -0.00000 -0.00000 2.09363 A82 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.12155 0.00000 -0.00000 0.00000 0.00000 3.12155 D3 -0.00447 -0.00000 -0.00000 -0.00000 -0.00000 -0.00447 D4 3.13164 0.00000 0.00000 -0.00000 0.00000 3.13165 D5 -2.81277 -0.00000 0.00000 0.00000 0.00000 -2.81277 D6 -0.73143 0.00000 0.00000 0.00000 0.00000 -0.73142 D7 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D43 1.13364 0.00000 0.00000 -0.00000 0.00000 1.13364 D44 -0.96829 0.00000 0.00000 -0.00000 0.00000 -0.96829 D45 -0.95310 0.00000 0.00000 -0.00000 0.00000 -0.95310 D46 -3.03913 -0.00000 0.00000 -0.00000 0.00000 -3.03913 D47 1.14213 -0.00000 0.00000 -0.00000 0.00000 1.14213 D48 -3.09324 -0.00000 0.00000 0.00000 0.00000 -3.09324 D49 0.05333 -0.00000 -0.00000 -0.00000 -0.00000 0.05333 D50 1.13171 -0.00000 -0.00000 0.00000 -0.00000 1.13171 D51 -2.00490 -0.00000 -0.00000 -0.00000 -0.00000 -2.00490 D52 -0.98601 0.00000 -0.00000 0.00000 -0.00000 -0.98601 D53 2.16056 0.00000 -0.00000 -0.00000 -0.00000 2.16056 D54 1.12515 0.00000 -0.00000 0.00000 -0.00000 1.12515 D55 -0.97776 0.00000 -0.00000 0.00000 -0.00000 -0.97776 D56 -3.06704 0.00000 -0.00000 0.00000 -0.00000 -3.06704 D57 -1.07358 -0.00000 -0.00000 0.00000 -0.00000 -1.07358 D58 3.10669 -0.00000 -0.00000 0.00000 -0.00000 3.10669 D59 1.01741 -0.00000 -0.00000 0.00000 -0.00000 1.01741 D60 -3.11878 -0.00000 -0.00000 0.00000 -0.00000 -3.11878 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0.00262 D79 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D80 -3.13980 -0.00000 -0.00000 0.00000 0.00000 -3.13980 D81 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14096 -0.00000 0.00000 -0.00000 0.00000 -3.14096 D83 3.13258 0.00000 0.00000 0.00000 0.00000 3.13258 D84 -0.00782 0.00000 0.00000 0.00000 0.00000 -0.00782 D85 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D86 -3.13368 -0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D87 3.13831 0.00000 0.00000 -0.00000 0.00000 3.13831 D88 0.00275 0.00000 -0.00000 -0.00000 -0.00000 0.00275 D89 -3.03091 -0.00000 -0.00002 -0.00000 -0.00003 -3.03094 D90 0.11139 -0.00000 -0.00002 -0.00000 -0.00003 0.11137 D91 0.11603 -0.00000 -0.00002 -0.00000 -0.00003 0.11601 D92 -3.02484 -0.00000 -0.00003 -0.00000 -0.00003 -3.02487 D93 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D94 0.00160 0.00000 -0.00000 0.00000 -0.00000 0.00160 D95 -0.00007 -0.00000 -0.00000 0.00000 -0.00000 -0.00007 D96 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D97 3.14100 0.00000 0.00000 -0.00000 -0.00000 3.14100 D98 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D99 -0.00176 0.00000 0.00000 -0.00000 0.00000 -0.00176 D100 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D101 -3.13574 -0.00000 -0.00000 0.00000 -0.00000 -3.13575 D102 0.01327 -0.00000 -0.00000 0.00000 -0.00000 0.01327 D103 0.00514 -0.00000 -0.00000 0.00000 -0.00000 0.00514 D104 -3.12903 0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D105 3.13683 0.00000 0.00000 -0.00000 0.00000 3.13683 D106 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D107 -0.00407 0.00000 0.00000 -0.00000 0.00000 -0.00407 D108 3.13929 -0.00000 0.00000 -0.00000 0.00000 3.13929 D109 -0.00279 -0.00000 0.00000 -0.00000 0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13150 -0.00000 0.00000 0.00000 0.00000 3.13150 D112 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D113 0.00066 -0.00000 -0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 0.00000 -0.00000 0.00000 3.14047 D116 0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 -0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 -0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.726188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747299 -1.743874 2.565056 2 9 0 -3.543907 -1.092364 1.743323 3 9 0 -7.012279 -1.094029 -1.394613 4 8 0 -0.864940 0.257797 -1.278728 5 7 0 -2.114310 2.041050 0.697240 6 7 0 1.541047 -1.028299 0.241960 7 7 0 -1.823924 2.732758 -0.429261 8 7 0 -3.466160 3.759450 0.714453 9 7 0 8.629785 0.991877 -1.645771 10 6 0 -1.554003 -0.222520 -0.148068 11 6 0 -0.891261 -1.574445 0.258624 12 6 0 -1.417086 0.803476 1.000048 13 6 0 -3.033845 -0.459034 -0.479762 14 6 0 -0.807077 -2.534118 -0.932205 15 6 0 0.474432 -1.400022 0.874065 16 6 0 -3.958613 -0.880194 0.471259 17 6 0 -3.520161 -0.263914 -1.771318 18 6 0 2.646792 -0.984832 1.067095 19 6 0 -5.295202 -1.101221 0.199475 20 6 0 -4.854848 -0.472618 -2.096964 21 6 0 -3.095928 2.667854 1.360321 22 6 0 2.403123 -1.339608 2.362623 23 6 0 -5.719300 -0.887632 -1.100485 24 6 0 3.942746 -0.568978 0.499852 25 6 0 -2.662264 3.750471 -0.374560 26 6 0 5.123736 -0.629161 1.248033 27 6 0 4.000745 -0.101167 -0.816916 28 6 0 6.329847 -0.228355 0.701865 29 6 0 5.202451 0.301280 -1.373855 30 6 0 6.374288 0.240275 -0.614992 31 6 0 7.622226 0.656016 -1.185705 32 1 0 -1.536918 -2.014351 1.022446 33 1 0 -0.359579 1.030071 1.142970 34 1 0 -1.830275 0.414708 1.928969 35 1 0 -0.148697 -2.126471 -1.698758 36 1 0 -1.794603 -2.698543 -1.367340 37 1 0 -0.410387 -3.498530 -0.607867 38 1 0 -1.055015 1.212080 -1.357887 39 1 0 -2.820825 0.052997 -2.534430 40 1 0 -5.976133 -1.427321 0.975022 41 1 0 -5.224487 -0.319204 -3.103402 42 1 0 -3.498396 2.302341 2.294179 43 1 0 3.089269 -1.380456 3.194714 44 1 0 -2.688762 4.508199 -1.144614 45 1 0 5.108280 -0.998695 2.266756 46 1 0 3.087351 -0.056687 -1.396368 47 1 0 7.239434 -0.279353 1.288867 48 1 0 5.237932 0.664122 -2.394563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417484 0.000000 3 F 8.735693 4.677205 0.000000 4 O 4.623924 4.258238 6.295287 0.000000 5 N 5.099333 3.599489 6.180184 2.940301 0.000000 6 N 2.557119 5.302354 8.708735 3.123349 4.794770 7 N 5.968028 4.723348 6.518836 2.786876 1.353436 8 N 7.173879 4.960314 6.370194 4.795904 2.186479 9 N 9.346068 12.807373 15.782530 9.530131 11.046540 10 C 3.869309 2.879880 5.666231 1.408512 2.480371 11 C 2.834292 3.077867 6.358526 2.391915 3.841879 12 C 3.690908 2.944492 6.375038 2.407375 1.452379 13 C 5.021831 2.367145 4.131357 2.419988 2.912267 14 C 3.907864 4.089908 6.386877 2.813933 5.029524 15 C 1.747038 4.122780 7.828880 3.029323 4.309736 16 C 5.222599 1.354674 3.584979 3.732063 3.462108 17 C 6.261441 3.611038 3.609139 2.750460 3.658286 18 C 2.535371 6.228452 9.968429 4.402190 5.653393 19 C 6.520798 2.334647 2.342973 4.864077 4.498857 20 C 7.398282 4.104931 2.352436 4.137920 4.651521 21 C 5.973703 3.806128 6.089271 4.213106 1.340199 22 C 1.716439 5.984299 10.140361 5.146977 5.882988 23 C 7.482395 3.586292 1.341979 4.990850 4.980456 24 C 3.982000 7.607242 11.130015 5.192373 6.598419 25 C 7.103118 5.358710 6.590320 4.030716 2.090724 26 C 4.704288 8.694131 12.429100 6.560141 7.734514 27 C 4.972034 8.028640 11.072768 4.900715 6.653995 28 C 6.077263 9.966051 13.533549 7.478239 8.743799 29 C 6.288565 9.389240 12.294183 6.068292 7.800720 30 C 6.761106 10.281448 13.475472 7.269613 8.776163 31 C 8.190989 11.675555 14.740252 8.497012 10.013189 32 H 2.769558 2.323302 6.055472 3.302971 4.109187 33 H 3.307912 3.873642 7.430313 2.591605 2.073605 34 H 3.421691 2.289600 6.338427 3.353478 2.059811 35 H 4.373705 4.944163 6.947460 2.524710 5.193522 36 H 4.778744 3.913580 5.458878 3.100334 5.179619 37 H 3.806112 4.597464 7.070047 3.842742 5.940842 38 H 5.232159 4.595928 6.388151 0.976243 2.456185 39 H 6.478040 4.487078 4.492565 2.333284 3.859431 40 H 6.916138 2.572587 2.607652 5.834664 5.198118 41 H 8.356035 5.187761 2.591623 4.761094 5.448750 42 H 5.871215 3.439409 6.122899 4.886811 2.129362 43 H 2.452216 6.796216 11.098884 6.191230 6.709792 44 H 8.040932 6.359069 7.080978 4.627119 3.131972 45 H 4.434233 8.668512 12.661858 7.058936 7.991823 46 H 4.900543 7.409715 10.152764 3.966528 5.986733 47 H 6.776526 10.823492 14.525016 8.518331 9.655404 48 H 7.110700 9.865498 12.416065 6.217333 8.093865 6 7 8 9 10 6 N 0.000000 7 N 5.091082 0.000000 8 N 6.943912 2.249248 0.000000 9 N 7.608867 10.667268 12.630994 0.000000 10 C 3.221915 2.980871 4.500707 10.364720 0.000000 11 C 2.492925 4.460386 5.940397 10.043060 1.559592 12 C 3.560990 2.435277 3.608054 10.391125 1.545828 13 C 4.666324 3.413794 4.405525 11.811223 1.534891 14 C 3.026523 5.387663 7.027887 10.099317 2.552696 15 C 1.294373 4.905197 6.494142 8.864567 2.558479 16 C 5.506431 4.291999 4.672039 12.901715 2.568706 17 C 5.500309 3.695724 4.729633 12.215317 2.549987 18 C 1.380366 6.003904 7.746015 6.860264 4.438967 19 C 6.836770 5.210036 5.218881 14.201806 3.858688 20 C 6.832775 4.716160 5.267155 13.571428 3.841396 21 C 6.034386 2.196545 1.321286 12.220387 3.606526 22 C 2.310260 6.499746 7.947662 7.763657 4.817707 23 C 7.384753 5.360197 5.474122 14.481924 4.324253 24 C 2.458788 6.709634 8.583311 5.385936 5.545636 25 C 6.394104 1.319677 1.353617 11.693426 4.130883 26 C 3.742613 7.898467 9.660793 4.826412 6.834227 27 C 2.833885 6.489081 8.544245 4.828019 5.596187 28 C 4.876888 8.748235 10.576602 3.505720 7.929535 29 C 4.217169 7.494951 9.563722 3.506777 6.886697 30 C 5.069898 8.570743 10.535010 2.591270 7.955501 31 C 6.469613 9.701279 11.670228 1.157428 9.276406 32 H 3.324955 4.972411 6.095376 10.932458 2.140340 33 H 2.942972 2.741415 4.157401 9.412077 2.159262 34 H 4.036592 3.306757 3.916435 11.069090 2.190084 35 H 2.797785 5.294347 7.174483 9.316042 2.829232 36 H 4.062773 5.511795 6.988107 11.061853 2.770416 37 H 3.260727 6.392099 7.985271 10.147203 3.500217 38 H 3.783959 1.940626 4.073979 9.691580 1.941836 39 H 5.282373 3.550587 4.970864 11.523354 2.715781 40 H 7.563372 6.043104 5.768054 15.035090 4.718910 41 H 7.580680 5.294273 5.856889 13.992301 4.713363 42 H 6.379714 3.225871 2.149358 12.819256 4.014992 43 H 3.352576 7.361466 8.691604 7.730174 5.837378 44 H 7.103990 2.100444 2.149676 11.862765 4.965932 45 H 4.101930 8.321520 9.928273 5.627722 7.128804 46 H 2.453407 5.730351 7.871910 5.646261 4.809150 47 H 5.841965 9.704084 11.456510 3.487292 8.910250 48 H 4.845875 7.616526 9.747218 3.488952 7.208554 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904516 3.077202 0.000000 15 C 1.508080 2.906735 3.876378 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825880 4.481558 17 C 3.570613 3.639055 1.393805 3.635762 4.923978 18 C 3.676831 4.440456 5.910911 4.280970 2.220089 19 C 4.429688 4.394152 2.446938 4.845324 5.816617 20 C 4.740553 4.799803 2.435483 4.689445 6.171573 21 C 4.906261 2.534603 3.628662 6.128216 5.434292 22 C 3.915983 4.587310 6.197998 4.752697 2.437069 23 C 5.062494 5.077512 2.789383 5.183547 6.521019 24 C 4.943357 5.555323 7.045889 5.336045 3.586066 25 C 5.647309 3.482068 4.227182 6.576378 6.158368 26 C 6.168685 6.700470 8.340284 6.599761 4.727590 27 C 5.221020 5.785553 7.051751 5.389591 4.120840 28 C 7.358860 7.821033 9.440773 7.676094 5.973973 29 C 6.581539 7.050240 8.319498 6.659502 5.504701 30 C 7.539537 7.976908 9.435056 7.705186 6.302077 31 C 8.918549 9.300991 10.737483 9.016340 7.717572 32 H 1.092618 2.820463 2.629911 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148499 2.583260 34 H 2.761979 1.088466 2.830899 4.234244 3.117329 35 H 2.165059 4.180544 3.548292 1.089608 2.745074 36 H 2.173335 4.243959 2.709044 1.091597 3.443628 37 H 2.164290 4.701711 4.017148 1.092084 2.717124 38 H 3.225624 2.420313 2.734866 3.778449 3.760837 39 H 3.764696 3.876369 2.128195 3.649036 4.958610 40 H 5.137197 5.075627 3.422139 5.619756 6.451412 41 H 5.626339 5.709205 3.420811 5.397541 7.033212 42 H 5.096087 2.872842 3.941541 6.406566 5.613161 43 H 4.950038 5.467481 7.200230 5.791711 3.496165 44 H 6.496048 4.465614 5.023396 7.292468 6.999138 45 H 6.352840 6.887145 8.609808 6.897994 4.855224 46 H 4.568582 5.174229 6.202507 4.638932 3.713053 47 H 8.297402 8.728762 10.425958 8.646588 6.869732 48 H 7.043976 7.472086 8.564475 6.993524 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633050 6.826978 0.000000 19 C 1.381734 2.781346 7.990093 0.000000 20 C 2.750478 1.389601 8.157710 2.421299 0.000000 21 C 3.758098 4.310730 6.812264 4.515562 4.990910 22 C 6.652819 7.302868 1.365150 8.000016 8.562577 23 C 2.360180 2.382279 8.642878 1.383971 1.382926 24 C 7.907537 7.806808 1.474515 9.258142 9.173352 25 C 4.882519 4.336151 7.258619 5.549846 5.060492 26 C 9.118962 9.163342 2.508882 10.482203 10.525476 27 C 8.100473 7.582967 2.482649 9.404668 8.955334 28 C 10.311668 10.155814 3.777637 11.668593 11.532151 29 C 9.419418 8.749936 3.760813 10.707152 10.112916 30 C 10.450084 9.974539 4.269020 11.774548 11.348918 31 C 11.799209 11.195625 5.702844 13.109789 12.561114 32 H 2.730335 3.847390 4.308751 3.954212 4.807944 33 H 4.129571 4.489627 3.619925 5.458294 5.741314 34 H 2.886436 4.124120 4.769242 4.158715 5.113074 35 H 4.558250 3.852422 4.094880 5.580407 5.004164 36 H 3.371911 3.011341 5.346894 4.154581 3.853854 37 H 4.539835 4.635413 4.297734 5.500937 5.579138 38 H 4.019238 2.902831 4.940682 5.075030 4.221750 39 H 3.346577 1.082517 6.628944 3.863807 2.145902 40 H 2.150235 3.863638 8.634762 1.082349 3.406734 41 H 3.833451 2.163846 8.932701 3.394930 1.083091 42 H 3.696399 4.807744 7.076340 4.381841 5.368659 43 H 7.572325 8.342225 2.208861 8.907793 9.588275 44 H 5.767005 4.884367 7.970771 6.329747 5.514293 45 H 9.243722 9.554891 2.738302 10.607384 10.889569 46 H 7.335654 6.621386 2.669118 8.596800 7.983881 47 H 11.243921 11.186325 4.651800 12.608702 12.560767 48 H 9.755732 8.829149 4.627757 10.990559 10.160952 21 22 23 24 25 21 C 0.000000 22 C 6.877785 0.000000 23 C 5.057581 8.841445 0.000000 24 C 7.794897 2.536577 9.798864 0.000000 25 C 2.090439 7.684999 5.602181 7.940302 0.000000 26 C 8.856963 3.024695 11.097466 1.399334 9.079415 27 C 7.922790 3.767705 9.755931 1.398602 7.708857 28 C 9.882654 4.405924 12.201027 2.419729 9.891806 29 C 9.052043 4.948739 10.989671 2.419707 8.645765 30 C 9.973966 5.208874 12.155770 2.794668 9.697348 31 C 11.198597 6.619077 13.430801 4.228509 10.770532 32 H 4.946485 4.216073 4.823759 5.691126 6.037483 33 H 3.196433 3.838678 6.118601 4.634712 3.873736 34 H 2.646111 4.602970 5.098842 6.028082 4.138329 35 H 6.405442 4.860633 5.737967 4.898935 6.527631 36 H 6.158880 5.777563 4.330572 6.398330 6.582418 37 H 7.007866 4.626078 5.936667 5.362749 7.594300 38 H 3.697737 5.684367 5.121581 5.621474 3.161267 39 H 4.699175 7.294525 3.367809 7.439059 4.285031 40 H 5.021403 8.493825 2.159850 9.967281 6.293856 41 H 5.777378 9.439231 2.140006 9.853120 5.529360 42 H 1.080589 6.935157 5.160628 8.175248 3.149344 43 H 7.616461 1.079278 9.812364 2.940953 8.493896 44 H 3.134861 8.510279 6.188788 8.512278 1.080665 45 H 9.031846 2.728238 11.339626 2.159879 9.482219 46 H 7.297630 4.030392 8.850713 2.142379 6.971128 47 H 10.747598 5.066261 13.191201 3.402144 10.818970 48 H 9.357741 5.889134 11.141970 3.402305 8.718891 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140784 8.073323 7.518211 8.387593 33 H 5.729819 4.912562 6.821043 6.148310 7.004225 34 H 7.064814 6.465817 8.276890 7.770505 8.591683 35 H 6.222866 4.700783 7.165010 5.885093 7.023202 36 H 7.680230 6.374589 8.740145 7.612998 8.713981 37 H 6.504165 5.571702 7.605275 6.821235 7.746647 38 H 6.953988 5.251473 7.800873 6.323424 7.529332 39 H 8.825441 7.036151 9.710178 8.110581 9.395180 40 H 11.131877 10.222906 12.367267 11.552750 12.563516 41 H 11.230172 9.506863 12.165153 10.587604 11.875891 42 H 9.166749 8.467165 10.272987 9.652122 10.496918 43 H 2.914287 4.308196 4.247704 5.307128 5.285072 44 H 9.651546 8.130383 10.352765 8.945499 10.031677 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322972 3.266368 0.000000 34 H 9.955360 2.609247 1.777474 0.000000 35 H 8.269988 3.056907 4.252486 4.737689 0.000000 36 H 9.998136 2.499120 4.718423 4.534232 1.773728 37 H 9.061845 2.475839 4.855536 4.874941 1.772307 38 H 8.696745 4.038326 2.602123 3.469907 3.476137 39 H 10.547038 4.309723 4.531630 4.586279 3.548055 40 H 13.925675 4.478112 6.132916 4.635863 6.449568 41 H 13.025615 5.787427 6.596935 6.114250 5.568023 42 H 11.768102 4.909026 3.577168 2.545420 6.839474 43 H 6.624425 5.149968 4.681329 5.387637 5.914983 44 H 11.007156 6.968971 4.770273 5.190431 7.125857 45 H 4.580119 6.836557 5.939382 7.089101 6.680792 46 H 4.595369 5.573776 4.417081 5.955092 3.853239 47 H 2.673004 8.950171 7.712385 9.118721 8.180601 48 H 2.673250 8.046662 6.631756 8.289432 6.106335 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979957 4.813307 0.000000 39 H 3.160095 4.704806 2.417811 0.000000 40 H 4.958615 6.145972 6.051967 4.946065 0.000000 41 H 4.520981 6.285806 4.772436 2.497970 4.292602 42 H 6.427945 7.183855 4.527292 5.369741 4.667947 43 H 6.811894 5.585110 6.680009 8.355063 9.333313 44 H 7.265415 8.341870 3.684971 4.668817 7.108450 45 H 7.984105 6.705842 7.484101 9.328887 11.167655 46 H 5.551011 4.970130 4.332488 6.017787 9.468309 47 H 9.722230 8.513547 8.833322 10.767398 13.269045 48 H 7.862522 7.240405 6.401261 8.083105 11.894683 41 42 43 44 45 41 H 0.000000 42 H 6.243859 0.000000 43 H 10.483847 7.600742 0.000000 44 H 5.794012 4.164927 9.321570 0.000000 45 H 11.664749 9.218051 2.254607 10.136922 0.000000 46 H 8.489378 7.909312 4.778117 7.366481 4.288357 47 H 13.215254 11.089491 4.697719 11.287673 2.452660 48 H 10.532407 10.049453 6.327486 8.897852 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747184 0.0627370 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4859491786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2596. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1634 759. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000591 -0.000002701 -0.000001854 2 9 0.000000386 -0.000002025 -0.000000383 3 9 -0.000000249 0.000001175 0.000000300 4 8 -0.000000218 0.000001321 0.000000547 5 7 0.000000081 -0.000000842 0.000002707 6 7 0.000000085 -0.000000184 -0.000001310 7 7 -0.000000168 0.000000335 0.000003437 8 7 -0.000000015 -0.000000978 0.000004795 9 7 -0.000000292 0.000002093 -0.000000603 10 6 -0.000000071 0.000000095 0.000000124 11 6 0.000000107 -0.000000373 -0.000001418 12 6 0.000000149 -0.000001130 0.000001245 13 6 -0.000000129 0.000000331 0.000000260 14 6 -0.000000101 0.000000932 -0.000002436 15 6 0.000000255 -0.000000954 -0.000001531 16 6 0.000000175 -0.000000657 -0.000000116 17 6 -0.000000332 0.000001723 0.000000523 18 6 0.000000297 -0.000001065 -0.000001407 19 6 0.000000110 -0.000000454 -0.000000012 20 6 -0.000000367 0.000002034 0.000000527 21 6 0.000000134 -0.000001596 0.000003509 22 6 0.000000502 -0.000002445 -0.000001874 23 6 -0.000000194 0.000000915 0.000000325 24 6 0.000000097 -0.000000399 -0.000001281 25 6 -0.000000234 0.000000331 0.000004592 26 6 0.000000286 -0.000001136 -0.000001579 27 6 -0.000000128 0.000001029 -0.000000861 28 6 0.000000157 -0.000000500 -0.000001476 29 6 -0.000000253 0.000001649 -0.000000581 30 6 -0.000000069 0.000000898 -0.000000949 31 6 -0.000000455 0.000001494 -0.000000621 32 1 0.000000276 -0.000001156 -0.000001740 33 1 0.000000192 -0.000001261 0.000001249 34 1 0.000000368 -0.000002143 0.000000909 35 1 -0.000000246 0.000001788 -0.000002151 36 1 -0.000000165 0.000001369 -0.000002419 37 1 0.000000020 0.000000612 -0.000003552 38 1 -0.000000331 0.000001376 0.000001591 39 1 -0.000000515 0.000002565 0.000000710 40 1 0.000000252 -0.000001301 -0.000000232 41 1 -0.000000606 0.000003074 0.000000784 42 1 0.000000376 -0.000002601 0.000003232 43 1 0.000000684 -0.000003308 -0.000001997 44 1 -0.000000411 0.000001091 0.000005439 45 1 0.000000498 -0.000002247 -0.000001991 46 1 -0.000000271 0.000001607 -0.000000573 47 1 0.000000259 -0.000001130 -0.000001634 48 1 -0.000000519 0.000002747 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005439 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000027 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 94 DE= -6.78D-11 DEPred=-1.73D-11 R= 3.93D+00 Trust test= 3.93D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00124 0.00282 0.00310 0.00389 0.00530 Eigenvalues --- 0.00674 0.01011 0.01281 0.01530 0.01589 Eigenvalues --- 0.01828 0.01843 0.02047 0.02117 0.02133 Eigenvalues --- 0.02174 0.02187 0.02201 0.02217 0.02221 Eigenvalues --- 0.02231 0.02237 0.02246 0.02266 0.02277 Eigenvalues --- 0.02292 0.02305 0.02313 0.02330 0.02518 Eigenvalues --- 0.02535 0.02650 0.02913 0.02962 0.03927 Eigenvalues --- 0.04936 0.05031 0.05424 0.05585 0.05682 Eigenvalues --- 0.05729 0.05883 0.06384 0.06679 0.07318 Eigenvalues --- 0.07544 0.08162 0.08497 0.09371 0.12463 Eigenvalues --- 0.14484 0.14854 0.15238 0.15982 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16017 Eigenvalues --- 0.16045 0.16093 0.16163 0.16711 0.16970 Eigenvalues --- 0.17795 0.19198 0.20751 0.21861 0.22034 Eigenvalues --- 0.22651 0.22866 0.23111 0.23860 0.24091 Eigenvalues --- 0.24149 0.24574 0.24856 0.24944 0.25046 Eigenvalues --- 0.25144 0.25869 0.26271 0.26787 0.27278 Eigenvalues --- 0.27886 0.28649 0.29559 0.30065 0.31401 Eigenvalues --- 0.32244 0.32582 0.33985 0.34570 0.34669 Eigenvalues --- 0.34727 0.34796 0.34930 0.34992 0.35145 Eigenvalues --- 0.35515 0.35533 0.35597 0.35625 0.35663 Eigenvalues --- 0.35697 0.35750 0.35810 0.35996 0.36226 Eigenvalues --- 0.36338 0.40669 0.42247 0.42788 0.42882 Eigenvalues --- 0.43219 0.43295 0.44771 0.45905 0.46422 Eigenvalues --- 0.46804 0.47110 0.47576 0.48053 0.48183 Eigenvalues --- 0.48403 0.49468 0.49846 0.50735 0.52344 Eigenvalues --- 0.53060 0.53650 0.55377 0.56437 0.61472 Eigenvalues --- 0.63433 0.67008 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.44357496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24071322D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 -0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 -0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A20 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 0.00000 0.00000 1.94246 A26 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 -0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89636 0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89018 0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 -0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 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0.00000 0.00000 2.11000 A59 2.24979 -0.00000 0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 A61 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A62 2.13127 -0.00000 0.00000 -0.00000 -0.00000 2.13127 A63 2.12227 0.00000 0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A65 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A68 2.15804 0.00000 0.00000 -0.00000 -0.00000 2.15804 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A75 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A76 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 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3.13727 D120 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.039390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743855 2.565068 2 9 0 -3.543913 -1.092357 1.743324 3 9 0 -7.012270 -1.094045 -1.394627 4 8 0 -0.864936 0.257799 -1.278720 5 7 0 -2.114318 2.041055 0.697238 6 7 0 1.541048 -1.028293 0.241967 7 7 0 -1.823924 2.732763 -0.429261 8 7 0 -3.466181 3.759445 0.714433 9 7 0 8.629786 0.991864 -1.645784 10 6 0 -1.554003 -0.222515 -0.148062 11 6 0 -0.891260 -1.574438 0.258638 12 6 0 -1.417092 0.803483 1.000053 13 6 0 -3.033843 -0.459034 -0.479761 14 6 0 -0.807076 -2.534118 -0.932187 15 6 0 0.474433 -1.400011 0.874076 16 6 0 -3.958614 -0.880193 0.471258 17 6 0 -3.520154 -0.263920 -1.771320 18 6 0 2.646795 -0.984826 1.067100 19 6 0 -5.295201 -1.101226 0.199469 20 6 0 -4.854838 -0.472629 -2.096971 21 6 0 -3.095949 2.667852 1.360306 22 6 0 2.403128 -1.339594 2.362630 23 6 0 -5.719293 -0.887642 -1.100494 24 6 0 3.942748 -0.568977 0.499852 25 6 0 -2.662273 3.750470 -0.374571 26 6 0 5.123748 -0.629212 1.248013 27 6 0 4.000737 -0.101119 -0.816900 28 6 0 6.329860 -0.228410 0.701842 29 6 0 5.202443 0.301325 -1.373841 30 6 0 6.374290 0.240269 -0.614998 31 6 0 7.622228 0.656006 -1.185715 32 1 0 -1.536916 -2.014341 1.022462 33 1 0 -0.359586 1.030082 1.142976 34 1 0 -1.830283 0.414718 1.928973 35 1 0 -0.148698 -2.126473 -1.698743 36 1 0 -1.794602 -2.698547 -1.367320 37 1 0 -0.410384 -3.498527 -0.607844 38 1 0 -1.055012 1.212082 -1.357883 39 1 0 -2.820815 0.052990 -2.534429 40 1 0 -5.976134 -1.427324 0.975014 41 1 0 -5.224473 -0.319221 -3.103411 42 1 0 -3.498424 2.302338 2.294160 43 1 0 3.089275 -1.380437 3.194721 44 1 0 -2.688767 4.508197 -1.144626 45 1 0 5.108300 -0.998787 2.266722 46 1 0 3.087336 -0.056601 -1.396336 47 1 0 7.239455 -0.279448 1.288828 48 1 0 5.237916 0.664204 -2.394537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417494 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623921 4.258238 6.295287 0.000000 5 N 5.099335 3.599488 6.180185 2.940301 0.000000 6 N 2.557119 5.302358 8.708732 3.123345 4.794775 7 N 5.968026 4.723350 6.518844 2.786878 1.353436 8 N 7.173884 4.960306 6.370184 4.795900 2.186479 9 N 9.346067 12.807380 15.782523 9.530128 11.046553 10 C 3.869310 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077867 6.358525 2.391915 3.841879 12 C 3.690910 2.944492 6.375040 2.407375 1.452379 13 C 5.021834 2.367145 4.131357 2.419988 2.912266 14 C 3.907865 4.089903 6.386869 2.813936 5.029524 15 C 1.747038 4.122784 7.828880 3.029319 4.309738 16 C 5.222606 1.354674 3.584979 3.732063 3.462107 17 C 6.261443 3.611038 3.609139 2.750460 3.658287 18 C 2.535371 6.228460 9.968429 4.402186 5.653402 19 C 6.520805 2.334647 2.342973 4.864077 4.498858 20 C 7.398285 4.104930 2.352436 4.137920 4.651523 21 C 5.973710 3.806120 6.089261 4.213103 1.340199 22 C 1.716439 5.984309 10.140365 5.146973 5.882995 23 C 7.482401 3.586292 1.341979 4.990851 4.980457 24 C 3.982000 7.607249 11.130012 5.192369 6.598430 25 C 7.103119 5.358708 6.590320 4.030714 2.090724 26 C 4.704289 8.694146 12.429102 6.560145 7.734551 27 C 4.972033 8.028638 11.072759 4.900701 6.653977 28 C 6.077263 9.966066 13.533549 7.478242 8.743834 29 C 6.288564 9.389239 12.294173 6.068280 7.800706 30 C 6.761105 10.281455 13.475467 7.269609 8.776175 31 C 8.190988 11.675561 14.740246 8.497009 10.013201 32 H 2.769559 2.323302 6.055474 3.302971 4.109185 33 H 3.307911 3.873642 7.430314 2.591604 2.073604 34 H 3.421697 2.289600 6.338429 3.353478 2.059810 35 H 4.373706 4.944159 6.947447 2.524712 5.193523 36 H 4.778744 3.913571 5.458868 3.100341 5.179618 37 H 3.806112 4.597461 7.070040 3.842744 5.940842 38 H 5.232156 4.595928 6.388153 0.976243 2.456185 39 H 6.478040 4.487078 4.492565 2.333284 3.859432 40 H 6.916147 2.572587 2.607652 5.834664 5.198119 41 H 8.356037 5.187761 2.591623 4.761094 5.448752 42 H 5.871224 3.439396 6.122882 4.886806 2.129362 43 H 2.452216 6.796229 11.098890 6.191226 6.709799 44 H 8.040931 6.359068 7.080981 4.627118 3.131972 45 H 4.434233 8.668534 12.661863 7.058945 7.991879 46 H 4.900541 7.409704 10.152750 3.966501 5.986686 47 H 6.776526 10.823511 14.525019 8.518338 9.655453 48 H 7.110698 9.865491 12.416051 6.217315 8.093833 6 7 8 9 10 6 N 0.000000 7 N 5.091083 0.000000 8 N 6.943918 2.249248 0.000000 9 N 7.608867 10.667273 12.631016 0.000000 10 C 3.221916 2.980873 4.500703 10.364721 0.000000 11 C 2.492925 4.460387 5.940394 10.043060 1.559592 12 C 3.560996 2.435276 3.608054 10.391136 1.545828 13 C 4.666323 3.413799 4.405516 11.811222 1.534891 14 C 3.026522 5.387666 7.027882 10.099314 2.552696 15 C 1.294373 4.905197 6.494144 8.864567 2.558479 16 C 5.506432 4.292003 4.672030 12.901716 2.568706 17 C 5.500305 3.695731 4.729624 12.215310 2.549987 18 C 1.380366 6.003907 7.746028 6.860264 4.438968 19 C 6.836770 5.210042 5.218871 14.201805 3.858688 20 C 6.832771 4.716168 5.267144 13.571419 3.841395 21 C 6.034394 2.196545 1.321286 12.220408 3.606521 22 C 2.310260 6.499747 7.947675 7.763656 4.817709 23 C 7.384750 5.360204 5.474111 14.481919 4.324253 24 C 2.458788 6.709638 8.583327 5.385936 5.545638 25 C 6.394107 1.319677 1.353617 11.693438 4.130882 26 C 3.742611 7.898498 9.660843 4.826412 6.834236 27 C 2.833888 6.489054 8.544226 4.828019 5.596178 28 C 4.876886 8.748264 10.576651 3.505720 7.929543 29 C 4.217171 7.494929 9.563708 3.506777 6.886690 30 C 5.069898 8.570748 10.535029 2.591270 7.955502 31 C 6.469612 9.701285 11.670248 1.157428 9.276407 32 H 3.324955 4.972411 6.095370 10.932458 2.140340 33 H 2.942980 2.741412 4.157404 9.412091 2.159262 34 H 4.036600 3.306757 3.916435 11.069102 2.190084 35 H 2.797784 5.294350 7.174478 9.316041 2.829231 36 H 4.062772 5.511801 6.988099 11.061851 2.770417 37 H 3.260724 6.392102 7.985266 10.147197 3.500217 38 H 3.783957 1.940627 4.073976 9.691579 1.941836 39 H 5.282367 3.550593 4.970856 11.523343 2.715781 40 H 7.563373 6.043109 5.768045 15.035091 4.718910 41 H 7.580674 5.294282 5.856879 13.992288 4.713363 42 H 6.379724 3.225871 2.149358 12.819282 4.014985 43 H 3.352576 7.361466 8.691617 7.730172 5.837380 44 H 7.103992 2.100444 2.149676 11.862774 4.965931 45 H 4.101925 8.321570 9.928348 5.627722 7.128818 46 H 2.453412 5.730293 7.871857 5.646261 4.809131 47 H 5.841962 9.704127 11.456580 3.487292 8.910263 48 H 4.845878 7.616484 9.747179 3.488951 7.208542 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529364 0.000000 14 C 1.531710 3.904517 3.077199 0.000000 15 C 1.508080 2.906738 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391766 3.825874 4.481560 17 C 3.570612 3.639055 1.393805 3.635758 4.923977 18 C 3.676831 4.440464 5.910912 4.280967 2.220089 19 C 4.429687 4.394153 2.446938 4.845316 5.816618 20 C 4.740552 4.799804 2.435483 4.689439 6.171571 21 C 4.906257 2.534603 3.628653 6.128210 5.434295 22 C 3.915983 4.587317 6.198001 4.752696 2.437069 23 C 5.062493 5.077513 2.789383 5.183540 6.521020 24 C 4.943356 5.555334 7.045889 5.336042 3.586066 25 C 5.647308 3.482068 4.227180 6.576377 6.158369 26 C 6.168682 6.700499 8.340291 6.599744 4.727588 27 C 5.221023 5.785541 7.051742 5.389604 4.120841 28 C 7.358858 7.821061 9.440778 7.676079 5.973971 29 C 6.581541 7.050232 8.319490 6.659513 5.504702 30 C 7.539536 7.976918 9.435055 7.705183 6.302076 31 C 8.918548 9.301001 10.737482 9.016337 7.717571 32 H 1.092618 2.820460 2.629913 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148502 2.583263 34 H 2.761979 1.088466 2.830900 4.234244 3.117333 35 H 2.165059 4.180546 3.548286 1.089608 2.745075 36 H 2.173335 4.243959 2.709040 1.091597 3.443628 37 H 2.164290 4.701711 4.017146 1.092084 2.717123 38 H 3.225624 2.420313 2.734867 3.778452 3.760834 39 H 3.764695 3.876370 2.128195 3.649034 4.958607 40 H 5.137196 5.075628 3.422139 5.619748 6.451415 41 H 5.626338 5.709206 3.420811 5.397535 7.033210 42 H 5.096082 2.872842 3.941528 6.406557 5.613165 43 H 4.950038 5.467487 7.200234 5.791709 3.496165 44 H 6.496048 4.465614 5.023396 7.292468 6.999137 45 H 6.352833 6.887189 8.609819 6.897965 4.855220 46 H 4.568587 5.174195 6.202490 4.638962 3.713056 47 H 8.297398 8.728799 10.425967 8.646566 6.869730 48 H 7.043979 7.472065 8.564462 6.993544 6.134784 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633054 6.826975 0.000000 19 C 1.381734 2.781346 7.990096 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758088 4.310721 6.812279 4.515551 4.990900 22 C 6.652826 7.302868 1.365149 8.000022 8.562578 23 C 2.360180 2.382279 8.642878 1.383971 1.382926 24 C 7.907540 7.806804 1.474515 9.258144 9.173347 25 C 4.882517 4.336150 7.258626 5.549846 5.060492 26 C 9.118972 9.163343 2.508881 10.482211 10.525475 27 C 8.100467 7.582955 2.482649 9.404662 8.955323 28 C 10.311677 10.155814 3.777637 11.668600 11.532149 29 C 9.419413 8.749924 3.760812 10.707146 10.112904 30 C 10.450085 9.974532 4.269019 11.774548 11.348911 31 C 11.799210 11.195618 5.702844 13.109789 12.561106 32 H 2.730336 3.847392 4.308751 3.954213 4.807946 33 H 4.129572 4.489627 3.619936 5.458294 5.741315 34 H 2.886438 4.124122 4.769253 4.158717 5.113076 35 H 4.558243 3.852413 4.094878 5.580398 5.004153 36 H 3.371902 3.011338 5.346892 4.154570 3.853848 37 H 4.539832 4.635411 4.297729 5.500932 5.579134 38 H 4.019238 2.902832 4.940680 5.075031 4.221751 39 H 3.346577 1.082517 6.628939 3.863807 2.145902 40 H 2.150235 3.863638 8.634767 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696383 4.807731 7.076358 4.381824 5.368644 43 H 7.572333 8.342225 2.208861 8.907802 9.588277 44 H 5.767005 4.884368 7.970775 6.329748 5.514296 45 H 9.243737 9.554895 2.738301 10.607396 10.889572 46 H 7.335640 6.621368 2.669119 8.596788 7.983865 47 H 11.243934 11.186327 4.651800 12.608712 12.560767 48 H 9.755721 8.829133 4.627757 10.990548 10.160936 21 22 23 24 25 21 C 0.000000 22 C 6.877799 0.000000 23 C 5.057570 8.841449 0.000000 24 C 7.794915 2.536577 9.798862 0.000000 25 C 2.090439 7.685005 5.602181 7.940311 0.000000 26 C 8.857012 3.024696 11.097469 1.399334 9.079456 27 C 7.922775 3.767702 9.755922 1.398602 7.708832 28 C 9.882701 4.405924 12.201028 2.419729 9.891845 29 C 9.052034 4.948737 10.989662 2.419707 8.645744 30 C 9.973986 5.208873 12.155766 2.794667 9.697359 31 C 11.198618 6.619076 13.430796 4.228509 10.770543 32 H 4.946479 4.216074 4.823761 5.691126 6.037481 33 H 3.196437 3.838685 6.118602 4.634725 3.873736 34 H 2.646112 4.602981 5.098845 6.028095 4.138329 35 H 6.405437 4.860632 5.737956 4.898933 6.527630 36 H 6.158871 5.777561 4.330563 6.398327 6.582418 37 H 7.007861 4.626073 5.936661 5.362743 7.594299 38 H 3.697734 5.684364 5.121583 5.621473 3.161266 39 H 4.699167 7.294523 3.367809 7.439052 4.285030 40 H 5.021393 8.493834 2.159851 9.967285 6.293855 41 H 5.777369 9.439230 2.140006 9.853113 5.529360 42 H 1.080589 6.935176 5.160611 8.175270 3.149344 43 H 7.616477 1.079278 9.812369 2.940952 8.493901 44 H 3.134861 8.510282 6.188790 8.512285 1.080665 45 H 9.031917 2.728242 11.339632 2.159879 9.482282 46 H 7.297584 4.030389 8.850699 2.142379 6.971068 47 H 10.747663 5.066262 13.191206 3.402144 10.819027 48 H 9.357711 5.889131 11.141957 3.402305 8.718846 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806901 6.140787 8.073321 7.518213 8.387593 33 H 5.729855 4.912549 6.821076 6.148302 7.004238 34 H 7.064845 6.465809 8.276919 7.770500 8.591695 35 H 6.222849 4.700799 7.164995 5.885105 7.023200 36 H 7.680214 6.374602 8.740131 7.613009 8.713979 37 H 6.504136 5.571720 7.605250 6.821249 7.746641 38 H 6.954001 5.251452 7.800885 6.323407 7.529330 39 H 8.825438 7.036137 9.710174 8.110567 9.395171 40 H 11.131887 10.222902 12.367275 11.552745 12.563517 41 H 11.230168 9.506850 12.165147 10.587590 11.875880 42 H 9.166802 8.467155 10.273039 9.652118 10.496943 43 H 2.914291 4.308191 4.247705 5.307123 5.285070 44 H 9.651585 8.130354 10.352802 8.945474 10.031685 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.322985 3.266365 0.000000 34 H 9.955373 2.609244 1.777474 0.000000 35 H 8.269986 3.056907 4.252491 4.737690 0.000000 36 H 9.998134 2.499119 4.718425 4.534230 1.773728 37 H 9.061839 2.475840 4.855538 4.874940 1.772307 38 H 8.696744 4.038326 2.602122 3.469907 3.476139 39 H 10.547028 4.309725 4.531630 4.586280 3.548047 40 H 13.925676 4.478113 6.132917 4.635865 6.449558 41 H 13.025604 5.787429 6.596935 6.114252 5.568011 42 H 11.768128 4.909016 3.577173 2.545421 6.839467 43 H 6.624422 5.149969 4.681335 5.387648 5.914983 44 H 11.007165 6.968969 4.770273 5.190432 7.125857 45 H 4.580119 6.836551 5.939435 7.089146 6.680764 46 H 4.595369 5.573781 4.417041 5.955064 3.853276 47 H 2.673004 8.950167 7.712429 9.118760 8.180579 48 H 2.673249 8.046666 6.631733 8.289415 6.106358 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979963 4.813309 0.000000 39 H 3.160097 4.704804 2.417812 0.000000 40 H 4.958603 6.145966 6.051968 4.946065 0.000000 41 H 4.520976 6.285802 4.772438 2.497970 4.292602 42 H 6.427931 7.183847 4.527288 5.369730 4.667930 43 H 6.811893 5.585106 6.680005 8.355060 9.333324 44 H 7.265417 8.341870 3.684971 4.668818 7.108451 45 H 7.984077 6.705795 7.484124 9.328888 11.167669 46 H 5.551040 4.970173 4.332445 6.017766 9.468298 47 H 9.722209 8.513510 8.833341 10.767397 13.269057 48 H 7.862543 7.240434 6.401231 8.083087 11.894674 41 42 43 44 45 41 H 0.000000 42 H 6.243844 0.000000 43 H 10.483847 7.600765 0.000000 44 H 5.794015 4.164927 9.321573 0.000000 45 H 11.664747 9.218128 2.254617 10.136983 0.000000 46 H 8.489361 7.909272 4.778112 7.366417 4.288357 47 H 13.215251 11.089561 4.697722 11.287730 2.452661 48 H 10.532389 10.049428 6.327481 8.897801 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747184 0.0627370 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4859093107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2312 1787. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002784 -0.000001974 2 9 0.000000399 -0.000002013 -0.000000336 3 9 -0.000000223 0.000001186 0.000000326 4 8 -0.000000279 0.000001264 0.000000533 5 7 0.000000009 -0.000000834 0.000002651 6 7 -0.000000017 -0.000000285 -0.000001275 7 7 -0.000000162 0.000000448 0.000003293 8 7 -0.000000019 -0.000000933 0.000004792 9 7 -0.000000458 0.000002044 -0.000000525 10 6 0.000000033 0.000000020 0.000000183 11 6 0.000000098 -0.000000246 -0.000001352 12 6 0.000000221 -0.000001210 0.000001226 13 6 -0.000000018 0.000000417 0.000000157 14 6 -0.000000051 0.000000936 -0.000002454 15 6 0.000000310 -0.000000889 -0.000001550 16 6 0.000000101 -0.000000706 0.000000023 17 6 -0.000000380 0.000001741 0.000000465 18 6 0.000000220 -0.000001041 -0.000001567 19 6 0.000000010 -0.000000450 -0.000000083 20 6 -0.000000434 0.000002006 0.000000587 21 6 0.000000132 -0.000001557 0.000003614 22 6 0.000000536 -0.000002448 -0.000001705 23 6 -0.000000130 0.000000930 0.000000272 24 6 0.000000159 -0.000000393 -0.000001282 25 6 -0.000000200 0.000000188 0.000004650 26 6 0.000000280 -0.000001157 -0.000001585 27 6 -0.000000204 0.000001008 -0.000000821 28 6 0.000000115 -0.000000543 -0.000001311 29 6 -0.000000315 0.000001636 -0.000000659 30 6 -0.000000153 0.000000892 -0.000000917 31 6 -0.000000054 0.000001614 -0.000000818 32 1 0.000000293 -0.000001173 -0.000001752 33 1 0.000000174 -0.000001242 0.000001275 34 1 0.000000345 -0.000002172 0.000000906 35 1 -0.000000261 0.000001779 -0.000002133 36 1 -0.000000162 0.000001361 -0.000002425 37 1 0.000000016 0.000000616 -0.000003557 38 1 -0.000000310 0.000001423 0.000001599 39 1 -0.000000494 0.000002570 0.000000716 40 1 0.000000265 -0.000001303 -0.000000238 41 1 -0.000000599 0.000003080 0.000000802 42 1 0.000000348 -0.000002610 0.000003243 43 1 0.000000708 -0.000003286 -0.000001973 44 1 -0.000000404 0.000001092 0.000005430 45 1 0.000000484 -0.000002190 -0.000001975 46 1 -0.000000270 0.000001565 -0.000000585 47 1 0.000000278 -0.000001077 -0.000001630 48 1 -0.000000497 0.000002724 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005430 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000037 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 95 DE= 6.37D-12 DEPred=-8.04D-12 R=-7.92D-01 Trust test=-7.92D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00119 0.00275 0.00302 0.00361 0.00537 Eigenvalues --- 0.00694 0.01011 0.01282 0.01529 0.01590 Eigenvalues --- 0.01831 0.01841 0.02048 0.02117 0.02130 Eigenvalues --- 0.02174 0.02187 0.02200 0.02217 0.02222 Eigenvalues --- 0.02231 0.02237 0.02246 0.02266 0.02277 Eigenvalues --- 0.02295 0.02307 0.02313 0.02330 0.02513 Eigenvalues --- 0.02534 0.02680 0.02913 0.02963 0.03928 Eigenvalues --- 0.04934 0.05037 0.05428 0.05586 0.05684 Eigenvalues --- 0.05732 0.05880 0.06366 0.06680 0.07329 Eigenvalues --- 0.07552 0.08182 0.08497 0.09367 0.12524 Eigenvalues --- 0.14534 0.14849 0.15222 0.15983 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16048 0.16097 0.16168 0.16713 0.16986 Eigenvalues --- 0.17816 0.19200 0.20670 0.21838 0.22025 Eigenvalues --- 0.22646 0.22861 0.23157 0.23884 0.24090 Eigenvalues --- 0.24156 0.24576 0.24853 0.24944 0.25047 Eigenvalues --- 0.25135 0.25874 0.26261 0.26795 0.27269 Eigenvalues --- 0.27971 0.28640 0.29563 0.30081 0.31413 Eigenvalues --- 0.32234 0.32587 0.34026 0.34570 0.34670 Eigenvalues --- 0.34739 0.34797 0.34962 0.35023 0.35151 Eigenvalues --- 0.35515 0.35539 0.35596 0.35627 0.35665 Eigenvalues --- 0.35700 0.35754 0.35812 0.36004 0.36228 Eigenvalues --- 0.36343 0.40802 0.42249 0.42768 0.42926 Eigenvalues --- 0.43230 0.43298 0.44785 0.45909 0.46415 Eigenvalues --- 0.46826 0.47110 0.47602 0.48042 0.48196 Eigenvalues --- 0.48425 0.49462 0.49897 0.50798 0.52394 Eigenvalues --- 0.53046 0.53648 0.55417 0.56432 0.61570 Eigenvalues --- 0.63421 0.67025 1.30122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.22999494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28185 0.71815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 0.00000 2.74460 R9 2.53261 0.00000 -0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 0.00000 2.63006 R25 2.63391 0.00000 -0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 -0.00000 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3.14047 0.00000 -0.00000 0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 3.13727 0.00000 0.00000 -0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.630845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743857 2.565064 2 9 0 -3.543913 -1.092364 1.743321 3 9 0 -7.012270 -1.094041 -1.394632 4 8 0 -0.864936 0.257806 -1.278718 5 7 0 -2.114321 2.041053 0.697247 6 7 0 1.541049 -1.028293 0.241964 7 7 0 -1.823928 2.732766 -0.429249 8 7 0 -3.466186 3.759441 0.714449 9 7 0 8.629791 0.991852 -1.645788 10 6 0 -1.554003 -0.222513 -0.148061 11 6 0 -0.891259 -1.574437 0.258633 12 6 0 -1.417093 0.803481 1.000057 13 6 0 -3.033843 -0.459032 -0.479762 14 6 0 -0.807075 -2.534113 -0.932195 15 6 0 0.474434 -1.400012 0.874072 16 6 0 -3.958614 -0.880195 0.471255 17 6 0 -3.520154 -0.263912 -1.771320 18 6 0 2.646796 -0.984825 1.067097 19 6 0 -5.295201 -1.101227 0.199465 20 6 0 -4.854838 -0.472621 -2.096972 21 6 0 -3.095953 2.667846 1.360318 22 6 0 2.403127 -1.339594 2.362627 23 6 0 -5.719293 -0.887639 -1.100497 24 6 0 3.942749 -0.568977 0.499850 25 6 0 -2.662278 3.750472 -0.374555 26 6 0 5.123743 -0.629176 1.248025 27 6 0 4.000745 -0.101157 -0.816914 28 6 0 6.329855 -0.228377 0.701852 29 6 0 5.202452 0.301284 -1.373857 30 6 0 6.374292 0.240263 -0.615001 31 6 0 7.622231 0.655997 -1.185718 32 1 0 -1.536915 -2.014343 1.022456 33 1 0 -0.359587 1.030080 1.142982 34 1 0 -1.830284 0.414712 1.928976 35 1 0 -0.148697 -2.126465 -1.698750 36 1 0 -1.794601 -2.698541 -1.367328 37 1 0 -0.410382 -3.498523 -0.607855 38 1 0 -1.055013 1.212089 -1.357877 39 1 0 -2.820815 0.053001 -2.534429 40 1 0 -5.976134 -1.427329 0.975008 41 1 0 -5.224473 -0.319209 -3.103412 42 1 0 -3.498428 2.302327 2.294171 43 1 0 3.089274 -1.380440 3.194718 44 1 0 -2.688773 4.508202 -1.144608 45 1 0 5.108290 -0.998720 2.266745 46 1 0 3.087349 -0.056665 -1.396360 47 1 0 7.239445 -0.279388 1.288850 48 1 0 5.237930 0.664134 -2.394563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417493 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623919 4.258238 6.295287 0.000000 5 N 5.099331 3.599486 6.180184 2.940301 0.000000 6 N 2.557119 5.302359 8.708733 3.123346 4.794778 7 N 5.968023 4.723349 6.518842 2.786878 1.353436 8 N 7.173880 4.960305 6.370181 4.795901 2.186479 9 N 9.346068 12.807383 15.782525 9.530131 11.046564 10 C 3.869308 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077867 6.358525 2.391915 3.841879 12 C 3.690907 2.944491 6.375039 2.407375 1.452379 13 C 5.021833 2.367145 4.131357 2.419988 2.912266 14 C 3.907866 4.089903 6.386869 2.813936 5.029524 15 C 1.747038 4.122785 7.828880 3.029319 4.309738 16 C 5.222605 1.354674 3.584980 3.732063 3.462106 17 C 6.261442 3.611038 3.609139 2.750460 3.658286 18 C 2.535371 6.228460 9.968430 4.402186 5.653403 19 C 6.520804 2.334647 2.342973 4.864077 4.498856 20 C 7.398284 4.104930 2.352436 4.137920 4.651522 21 C 5.973706 3.806119 6.089259 4.213103 1.340199 22 C 1.716439 5.984309 10.140365 5.146972 5.882993 23 C 7.482400 3.586292 1.341979 4.990851 4.980456 24 C 3.982000 7.607251 11.130013 5.192370 6.598433 25 C 7.103116 5.358706 6.590318 4.030715 2.090724 26 C 4.704289 8.694143 12.429101 6.560140 7.734536 27 C 4.972034 8.028646 11.072763 4.900711 6.654005 28 C 6.077263 9.966064 13.533548 7.478238 8.743823 29 C 6.288565 9.389246 12.294177 6.068289 7.800733 30 C 6.761106 10.281458 13.475468 7.269612 8.776183 31 C 8.190989 11.675565 14.740248 8.497012 10.013211 32 H 2.769559 2.323302 6.055475 3.302971 4.109184 33 H 3.307908 3.873642 7.430313 2.591604 2.073605 34 H 3.421693 2.289600 6.338429 3.353478 2.059810 35 H 4.373707 4.944159 6.947447 2.524712 5.193523 36 H 4.778745 3.913570 5.458868 3.100342 5.179618 37 H 3.806114 4.597461 7.070041 3.842744 5.940842 38 H 5.232153 4.595927 6.388153 0.976243 2.456186 39 H 6.478039 4.487078 4.492565 2.333284 3.859432 40 H 6.916146 2.572587 2.607653 5.834664 5.198117 41 H 8.356037 5.187761 2.591623 4.761094 5.448751 42 H 5.871220 3.439394 6.122880 4.886807 2.129362 43 H 2.452216 6.796228 11.098889 6.191224 6.709797 44 H 8.040928 6.359066 7.080978 4.627119 3.131972 45 H 4.434233 8.668526 12.661861 7.058936 7.991849 46 H 4.900542 7.409717 10.152756 3.966521 5.986734 47 H 6.776526 10.823506 14.525017 8.518331 9.655433 48 H 7.110699 9.865502 12.416056 6.217329 8.093874 6 7 8 9 10 6 N 0.000000 7 N 5.091087 0.000000 8 N 6.943921 2.249248 0.000000 9 N 7.608867 10.667286 12.631030 0.000000 10 C 3.221917 2.980873 4.500703 10.364725 0.000000 11 C 2.492925 4.460387 5.940393 10.043059 1.559592 12 C 3.560998 2.435276 3.608054 10.391143 1.545828 13 C 4.666324 3.413798 4.405516 11.811224 1.534891 14 C 3.026521 5.387667 7.027882 10.099311 2.552696 15 C 1.294373 4.905198 6.494145 8.864567 2.558479 16 C 5.506433 4.292002 4.672028 12.901719 2.568706 17 C 5.500306 3.695730 4.729623 12.215312 2.549987 18 C 1.380366 6.003908 7.746030 6.860264 4.438968 19 C 6.836771 5.210040 5.218869 14.201807 3.858688 20 C 6.832771 4.716166 5.267143 13.571421 3.841395 21 C 6.034397 2.196545 1.321286 12.220421 3.606521 22 C 2.310260 6.499745 7.947672 7.763657 4.817708 23 C 7.384751 5.360203 5.474109 14.481921 4.324253 24 C 2.458788 6.709642 8.583332 5.385936 5.545639 25 C 6.394110 1.319677 1.353617 11.693453 4.130882 26 C 3.742612 7.898483 9.660826 4.826412 6.834232 27 C 2.833886 6.489084 8.544258 4.828019 5.596188 28 C 4.876887 8.748253 10.576638 3.505720 7.929540 29 C 4.217170 7.494958 9.563742 3.506777 6.886699 30 C 5.069898 8.570758 10.535040 2.591270 7.955505 31 C 6.469612 9.701296 11.670262 1.157428 9.276410 32 H 3.324955 4.972410 6.095370 10.932458 2.140340 33 H 2.942983 2.741412 4.157404 9.412099 2.159262 34 H 4.036602 3.306757 3.916435 11.069109 2.190085 35 H 2.797784 5.294351 7.174479 9.316037 2.829231 36 H 4.062771 5.511801 6.988099 11.061848 2.770417 37 H 3.260722 6.392102 7.985265 10.147191 3.500217 38 H 3.783959 1.940628 4.073977 9.691585 1.941836 39 H 5.282368 3.550592 4.970856 11.523345 2.715781 40 H 7.563374 6.043107 5.768042 15.035094 4.718910 41 H 7.580675 5.294280 5.856877 13.992290 4.713363 42 H 6.379727 3.225871 2.149358 12.819294 4.014985 43 H 3.352576 7.361464 8.691615 7.730174 5.837379 44 H 7.103996 2.100444 2.149675 11.862790 4.965931 45 H 4.101928 8.321539 9.928311 5.627722 7.128810 46 H 2.453408 5.730346 7.871912 5.646261 4.809148 47 H 5.841964 9.704106 11.456554 3.487292 8.910257 48 H 4.845876 7.616531 9.747232 3.488951 7.208555 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529364 0.000000 14 C 1.531710 3.904517 3.077198 0.000000 15 C 1.508080 2.906738 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391766 3.825874 4.481561 17 C 3.570612 3.639055 1.393805 3.635758 4.923977 18 C 3.676831 4.440465 5.910912 4.280968 2.220089 19 C 4.429688 4.394153 2.446938 4.845316 5.816619 20 C 4.740552 4.799804 2.435483 4.689439 6.171571 21 C 4.906257 2.534603 3.628652 6.128209 5.434295 22 C 3.915983 4.587315 6.198000 4.752697 2.437069 23 C 5.062493 5.077513 2.789383 5.183540 6.521020 24 C 4.943356 5.555336 7.045890 5.336042 3.586066 25 C 5.647308 3.482068 4.227179 6.576377 6.158369 26 C 6.168684 6.700488 8.340288 6.599753 4.727589 27 C 5.221021 5.785562 7.051749 5.389592 4.120840 28 C 7.358859 7.821053 9.440776 7.676086 5.973972 29 C 6.581540 7.050251 8.319497 6.659501 5.504702 30 C 7.539537 7.976924 9.435057 7.705181 6.302076 31 C 8.918548 9.301008 10.737484 9.016334 7.717571 32 H 1.092618 2.820459 2.629913 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148502 2.583263 34 H 2.761979 1.088466 2.830900 4.234243 3.117333 35 H 2.165059 4.180547 3.548285 1.089608 2.745075 36 H 2.173335 4.243958 2.709040 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717123 38 H 3.225624 2.420313 2.734867 3.778453 3.760834 39 H 3.764695 3.876370 2.128195 3.649035 4.958607 40 H 5.137196 5.075627 3.422139 5.619747 6.451416 41 H 5.626339 5.709205 3.420811 5.397535 7.033210 42 H 5.096082 2.872842 3.941528 6.406556 5.613166 43 H 4.950038 5.467485 7.200233 5.791710 3.496165 44 H 6.496048 4.465614 5.023395 7.292469 6.999138 45 H 6.352838 6.887165 8.609813 6.897984 4.855223 46 H 4.568584 5.174231 6.202503 4.638937 3.713054 47 H 8.297400 8.728784 10.425963 8.646578 6.869732 48 H 7.043977 7.472095 8.564472 6.993525 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633055 6.826976 0.000000 19 C 1.381734 2.781346 7.990097 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758087 4.310721 6.812280 4.515549 4.990899 22 C 6.652826 7.302867 1.365149 8.000022 8.562577 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907542 7.806805 1.474515 9.258145 9.173348 25 C 4.882515 4.336148 7.258627 5.549843 5.060490 26 C 9.118969 9.163341 2.508882 10.482209 10.525473 27 C 8.100474 7.582961 2.482649 9.404668 8.955327 28 C 10.311675 10.155812 3.777637 11.668598 11.532148 29 C 9.419419 8.749930 3.760812 10.707151 10.112908 30 C 10.450088 9.974534 4.269019 11.774550 11.348912 31 C 11.799213 11.195620 5.702844 13.109791 12.561107 32 H 2.730337 3.847392 4.308751 3.954214 4.807947 33 H 4.129571 4.489627 3.619937 5.458294 5.741314 34 H 2.886438 4.124122 4.769254 4.158717 5.113076 35 H 4.558243 3.852413 4.094879 5.580397 5.004152 36 H 3.371902 3.011338 5.346892 4.154570 3.853849 37 H 4.539832 4.635411 4.297729 5.500932 5.579134 38 H 4.019238 2.902832 4.940680 5.075031 4.221751 39 H 3.346577 1.082517 6.628939 3.863807 2.145902 40 H 2.150235 3.863638 8.634767 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696382 4.807731 7.076359 4.381822 5.368643 43 H 7.572333 8.342224 2.208861 8.907801 9.588276 44 H 5.767003 4.884366 7.970777 6.329746 5.514293 45 H 9.243731 9.554891 2.738302 10.607392 10.889569 46 H 7.335652 6.621377 2.669119 8.596797 7.983872 47 H 11.243930 11.186324 4.651800 12.608708 12.560765 48 H 9.755731 8.829141 4.627757 10.990556 10.160942 21 22 23 24 25 21 C 0.000000 22 C 6.877797 0.000000 23 C 5.057568 8.841448 0.000000 24 C 7.794919 2.536577 9.798863 0.000000 25 C 2.090439 7.685003 5.602178 7.940315 0.000000 26 C 8.856996 3.024695 11.097468 1.399334 9.079439 27 C 7.922805 3.767704 9.755927 1.398602 7.708865 28 C 9.882689 4.405924 12.201027 2.419729 9.891832 29 C 9.052063 4.948738 10.989666 2.419707 8.645778 30 C 9.973996 5.208874 12.155767 2.794667 9.697370 31 C 11.198630 6.619077 13.430798 4.228509 10.770557 32 H 4.946478 4.216074 4.823762 5.691126 6.037480 33 H 3.196437 3.838683 6.118602 4.634728 3.873736 34 H 2.646112 4.602979 5.098844 6.028097 4.138329 35 H 6.405437 4.860633 5.737955 4.898933 6.527631 36 H 6.158870 5.777562 4.330563 6.398327 6.582418 37 H 7.007860 4.626075 5.936661 5.362742 7.594300 38 H 3.697735 5.684362 5.121583 5.621474 3.161267 39 H 4.699167 7.294522 3.367809 7.439052 4.285030 40 H 5.021391 8.493833 2.159851 9.967286 6.293853 41 H 5.777368 9.439230 2.140006 9.853113 5.529358 42 H 1.080589 6.935174 5.160610 8.175273 3.149344 43 H 7.616474 1.079278 9.812369 2.940953 8.493899 44 H 3.134861 8.510280 6.188787 8.512290 1.080665 45 H 9.031883 2.728240 11.339629 2.159879 9.482247 46 H 7.297634 4.030392 8.850706 2.142379 6.971125 47 H 10.747639 5.066261 13.191203 3.402144 10.819002 48 H 9.357756 5.889133 11.141963 3.402305 8.718899 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140785 8.073322 7.518212 8.387593 33 H 5.729841 4.912574 6.821067 6.148325 7.004245 34 H 7.064834 6.465828 8.276911 7.770517 8.591701 35 H 6.222859 4.700784 7.165003 5.885092 7.023198 36 H 7.680223 6.374590 8.740138 7.612998 8.713977 37 H 6.504151 5.571700 7.605260 6.821231 7.746637 38 H 6.953992 5.251471 7.800879 6.323424 7.529335 39 H 8.825436 7.036142 9.710172 8.110572 9.395172 40 H 11.131885 10.222907 12.367274 11.552751 12.563520 41 H 11.230167 9.506853 12.165146 10.587593 11.875881 42 H 9.166786 8.467182 10.273027 9.652145 10.496952 43 H 2.914288 4.308195 4.247705 5.307127 5.285072 44 H 9.651567 8.130389 10.352790 8.945510 10.031697 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.322993 3.266364 0.000000 34 H 9.955379 2.609243 1.777474 0.000000 35 H 8.269983 3.056907 4.252492 4.737690 0.000000 36 H 9.998132 2.499119 4.718425 4.534229 1.773728 37 H 9.061834 2.475840 4.855538 4.874940 1.772307 38 H 8.696749 4.038326 2.602121 3.469907 3.476139 39 H 10.547029 4.309726 4.531630 4.586280 3.548047 40 H 13.925678 4.478114 6.132917 4.635865 6.449558 41 H 13.025605 5.787430 6.596935 6.114252 5.568011 42 H 11.768139 4.909015 3.577173 2.545420 6.839467 43 H 6.624424 5.149969 4.681333 5.387645 5.914984 44 H 11.007179 6.968969 4.770273 5.190431 7.125858 45 H 4.580119 6.836555 5.939406 7.089124 6.680783 46 H 4.595369 5.573777 4.417085 5.955096 3.853246 47 H 2.673005 8.950169 7.712411 9.118745 8.180592 48 H 2.673250 8.046663 6.631767 8.289442 6.106337 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979963 4.813309 0.000000 39 H 3.160098 4.704805 2.417812 0.000000 40 H 4.958602 6.145966 6.051967 4.946065 0.000000 41 H 4.520977 6.285802 4.772438 2.497970 4.292602 42 H 6.427930 7.183846 4.527289 5.369730 4.667928 43 H 6.811893 5.585108 6.680003 8.355060 9.333324 44 H 7.265417 8.341871 3.684971 4.668817 7.108448 45 H 7.984095 6.705824 7.484107 9.328884 11.167665 46 H 5.551017 4.970136 4.332480 6.017775 9.468307 47 H 9.722220 8.513529 8.833329 10.767393 13.269054 48 H 7.862524 7.240405 6.401258 8.083094 11.894682 41 42 43 44 45 41 H 0.000000 42 H 6.243843 0.000000 43 H 10.483847 7.600762 0.000000 44 H 5.794012 4.164927 9.321571 0.000000 45 H 11.664746 9.218094 2.254611 10.136947 0.000000 46 H 8.489366 7.909319 4.778116 7.366476 4.288357 47 H 13.215249 11.089538 4.697720 11.287703 2.452660 48 H 10.532393 10.049470 6.327485 8.897858 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747185 0.0627369 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4857726965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3144. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1452 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3159 599. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000610 -0.000002713 -0.000001914 2 9 0.000000372 -0.000002009 -0.000000399 3 9 -0.000000291 0.000001175 0.000000312 4 8 -0.000000274 0.000001321 0.000000517 5 7 0.000000004 -0.000000848 0.000002700 6 7 0.000000376 -0.000000168 -0.000001375 7 7 -0.000000199 0.000000230 0.000003551 8 7 -0.000000069 -0.000000804 0.000004718 9 7 -0.000000435 0.000002059 -0.000000533 10 6 -0.000000095 0.000000076 0.000000227 11 6 0.000000019 -0.000000275 -0.000001462 12 6 0.000000110 -0.000000995 0.000001211 13 6 -0.000000165 0.000000346 0.000000176 14 6 -0.000000080 0.000000912 -0.000002464 15 6 0.000000056 -0.000001018 -0.000001357 16 6 0.000000194 -0.000000662 -0.000000122 17 6 -0.000000249 0.000001721 0.000000649 18 6 0.000000290 -0.000001069 -0.000001374 19 6 0.000000144 -0.000000445 0.000000033 20 6 -0.000000389 0.000002028 0.000000516 21 6 0.000000432 -0.000001825 0.000003486 22 6 0.000000543 -0.000002411 -0.000001932 23 6 -0.000000169 0.000000917 0.000000292 24 6 0.000000059 -0.000000404 -0.000001335 25 6 -0.000000287 0.000000365 0.000004590 26 6 0.000000168 -0.000001179 -0.000001639 27 6 -0.000000184 0.000000989 -0.000000676 28 6 0.000000157 -0.000000603 -0.000001236 29 6 -0.000000469 0.000001671 -0.000000689 30 6 -0.000000211 0.000000870 -0.000000875 31 6 0.000000062 0.000001646 -0.000000870 32 1 0.000000302 -0.000001181 -0.000001750 33 1 0.000000181 -0.000001262 0.000001281 34 1 0.000000385 -0.000002166 0.000000871 35 1 -0.000000241 0.000001795 -0.000002149 36 1 -0.000000153 0.000001366 -0.000002420 37 1 0.000000029 0.000000599 -0.000003546 38 1 -0.000000291 0.000001369 0.000001590 39 1 -0.000000514 0.000002562 0.000000707 40 1 0.000000238 -0.000001304 -0.000000248 41 1 -0.000000618 0.000003076 0.000000779 42 1 0.000000327 -0.000002598 0.000003254 43 1 0.000000655 -0.000003291 -0.000002026 44 1 -0.000000404 0.000001102 0.000005418 45 1 0.000000505 -0.000002253 -0.000002002 46 1 -0.000000252 0.000001628 -0.000000570 47 1 0.000000304 -0.000001126 -0.000001662 48 1 -0.000000480 0.000002786 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005418 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000059 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 96 DE= 1.50D-11 DEPred=-1.63D-11 R=-9.20D-01 Trust test=-9.20D-01 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00128 0.00279 0.00315 0.00425 0.00530 Eigenvalues --- 0.00671 0.01013 0.01270 0.01528 0.01588 Eigenvalues --- 0.01826 0.01842 0.02046 0.02117 0.02129 Eigenvalues --- 0.02174 0.02187 0.02199 0.02216 0.02221 Eigenvalues --- 0.02230 0.02237 0.02246 0.02266 0.02277 Eigenvalues --- 0.02290 0.02304 0.02313 0.02330 0.02516 Eigenvalues --- 0.02534 0.02654 0.02913 0.02965 0.03923 Eigenvalues --- 0.04934 0.05040 0.05418 0.05582 0.05681 Eigenvalues --- 0.05714 0.05894 0.06372 0.06675 0.07316 Eigenvalues --- 0.07535 0.08147 0.08504 0.09367 0.12480 Eigenvalues --- 0.14423 0.14808 0.15300 0.15982 0.15996 Eigenvalues --- 0.16000 0.16003 0.16004 0.16011 0.16017 Eigenvalues --- 0.16043 0.16093 0.16166 0.16703 0.16972 Eigenvalues --- 0.17742 0.19283 0.20863 0.21866 0.22030 Eigenvalues --- 0.22653 0.22872 0.23094 0.23834 0.24058 Eigenvalues --- 0.24142 0.24577 0.24858 0.24944 0.25044 Eigenvalues --- 0.25156 0.25865 0.26258 0.26835 0.27277 Eigenvalues --- 0.27864 0.28647 0.29559 0.30034 0.31356 Eigenvalues --- 0.32239 0.32571 0.33986 0.34570 0.34668 Eigenvalues --- 0.34713 0.34798 0.34921 0.34989 0.35141 Eigenvalues --- 0.35516 0.35537 0.35604 0.35624 0.35658 Eigenvalues --- 0.35700 0.35752 0.35815 0.35994 0.36222 Eigenvalues --- 0.36357 0.40697 0.42218 0.42808 0.42865 Eigenvalues --- 0.43221 0.43313 0.44771 0.45846 0.46380 Eigenvalues --- 0.46820 0.47109 0.47566 0.48059 0.48177 Eigenvalues --- 0.48378 0.49444 0.49727 0.50705 0.52299 Eigenvalues --- 0.53063 0.53591 0.55458 0.56428 0.61458 Eigenvalues --- 0.63487 0.67068 1.29970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-5.70391618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42636 0.57364 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 0.00000 -0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 -0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 0.00000 2.04582 R47 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 -0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 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-0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.313006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743855 2.565067 2 9 0 -3.543913 -1.092361 1.743322 3 9 0 -7.012269 -1.094044 -1.394631 4 8 0 -0.864935 0.257804 -1.278718 5 7 0 -2.114321 2.041054 0.697243 6 7 0 1.541049 -1.028293 0.241966 7 7 0 -1.823926 2.732766 -0.429253 8 7 0 -3.466188 3.759440 0.714439 9 7 0 8.629790 0.991854 -1.645788 10 6 0 -1.554003 -0.222514 -0.148060 11 6 0 -0.891259 -1.574437 0.258637 12 6 0 -1.417094 0.803483 1.000056 13 6 0 -3.033842 -0.459032 -0.479761 14 6 0 -0.807075 -2.534114 -0.932189 15 6 0 0.474434 -1.400010 0.874075 16 6 0 -3.958614 -0.880195 0.471256 17 6 0 -3.520153 -0.263915 -1.771320 18 6 0 2.646796 -0.984825 1.067099 19 6 0 -5.295201 -1.101227 0.199466 20 6 0 -4.854837 -0.472625 -2.096972 21 6 0 -3.095956 2.667847 1.360310 22 6 0 2.403128 -1.339592 2.362629 23 6 0 -5.719292 -0.887641 -1.100497 24 6 0 3.942749 -0.568977 0.499851 25 6 0 -2.662277 3.750471 -0.374563 26 6 0 5.123747 -0.629196 1.248018 27 6 0 4.000741 -0.101136 -0.816907 28 6 0 6.329859 -0.228396 0.701845 29 6 0 5.202447 0.301305 -1.373849 30 6 0 6.374292 0.240265 -0.615001 31 6 0 7.622231 0.655998 -1.185718 32 1 0 -1.536915 -2.014341 1.022461 33 1 0 -0.359588 1.030082 1.142981 34 1 0 -1.830285 0.414715 1.928975 35 1 0 -0.148697 -2.126468 -1.698745 36 1 0 -1.794601 -2.698544 -1.367322 37 1 0 -0.410381 -3.498524 -0.607848 38 1 0 -1.055011 1.212087 -1.357878 39 1 0 -2.820814 0.052997 -2.534428 40 1 0 -5.976134 -1.427328 0.975009 41 1 0 -5.224472 -0.319214 -3.103412 42 1 0 -3.498433 2.302329 2.294162 43 1 0 3.089275 -1.380436 3.194720 44 1 0 -2.688771 4.508200 -1.144617 45 1 0 5.108296 -0.998757 2.266732 46 1 0 3.087342 -0.056629 -1.396347 47 1 0 7.239452 -0.279423 1.288837 48 1 0 5.237923 0.664171 -2.394550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417495 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623920 4.258238 6.295287 0.000000 5 N 5.099333 3.599487 6.180184 2.940301 0.000000 6 N 2.557119 5.302360 8.708733 3.123345 4.794778 7 N 5.968024 4.723350 6.518845 2.786878 1.353436 8 N 7.173884 4.960304 6.370178 4.795899 2.186479 9 N 9.346068 12.807383 15.782524 9.530130 11.046562 10 C 3.869309 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077867 6.358525 2.391915 3.841879 12 C 3.690909 2.944491 6.375039 2.407375 1.452379 13 C 5.021834 2.367145 4.131357 2.419988 2.912266 14 C 3.907865 4.089902 6.386868 2.813936 5.029524 15 C 1.747038 4.122785 7.828880 3.029319 4.309739 16 C 5.222607 1.354674 3.584980 3.732063 3.462106 17 C 6.261443 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228461 9.968430 4.402186 5.653404 19 C 6.520806 2.334647 2.342973 4.864077 4.498857 20 C 7.398285 4.104930 2.352436 4.137920 4.651521 21 C 5.973709 3.806118 6.089256 4.213102 1.340199 22 C 1.716439 5.984310 10.140366 5.146972 5.882995 23 C 7.482401 3.586292 1.341979 4.990851 4.980456 24 C 3.982000 7.607251 11.130013 5.192370 6.598434 25 C 7.103118 5.358707 6.590318 4.030714 2.090724 26 C 4.704289 8.694146 12.429101 6.560143 7.734547 27 C 4.972034 8.028643 11.072760 4.900705 6.653992 28 C 6.077263 9.966066 13.533548 7.478240 8.743832 29 C 6.288564 9.389243 12.294174 6.068284 7.800721 30 C 6.761106 10.281458 13.475467 7.269610 8.776182 31 C 8.190989 11.675564 14.740247 8.497011 10.013209 32 H 2.769559 2.323302 6.055475 3.302971 4.109184 33 H 3.307909 3.873642 7.430313 2.591605 2.073604 34 H 3.421696 2.289600 6.338428 3.353478 2.059811 35 H 4.373707 4.944158 6.947446 2.524712 5.193523 36 H 4.778745 3.913569 5.458867 3.100343 5.179618 37 H 3.806113 4.597460 7.070040 3.842744 5.940842 38 H 5.232153 4.595928 6.388154 0.976243 2.456185 39 H 6.478040 4.487078 4.492565 2.333284 3.859431 40 H 6.916147 2.572587 2.607653 5.834664 5.198118 41 H 8.356038 5.187761 2.591623 4.761094 5.448750 42 H 5.871225 3.439392 6.122874 4.886805 2.129362 43 H 2.452216 6.796229 11.098890 6.191224 6.709799 44 H 8.040929 6.359067 7.080980 4.627118 3.131972 45 H 4.434233 8.668532 12.661862 7.058941 7.991867 46 H 4.900542 7.409711 10.152752 3.966510 5.986710 47 H 6.776526 10.823511 14.525018 8.518335 9.655447 48 H 7.110699 9.865497 12.416052 6.217322 8.093855 6 7 8 9 10 6 N 0.000000 7 N 5.091085 0.000000 8 N 6.943922 2.249248 0.000000 9 N 7.608867 10.667282 12.631029 0.000000 10 C 3.221917 2.980873 4.500702 10.364724 0.000000 11 C 2.492925 4.460387 5.940393 10.043060 1.559592 12 C 3.560999 2.435276 3.608054 10.391143 1.545828 13 C 4.666324 3.413799 4.405513 11.811223 1.534891 14 C 3.026521 5.387667 7.027880 10.099312 2.552696 15 C 1.294373 4.905197 6.494145 8.864567 2.558479 16 C 5.506433 4.292004 4.672027 12.901719 2.568706 17 C 5.500305 3.695731 4.729619 12.215311 2.549987 18 C 1.380366 6.003907 7.746031 6.860264 4.438969 19 C 6.836771 5.210042 5.218867 14.201806 3.858688 20 C 6.832771 4.716168 5.267139 13.571419 3.841395 21 C 6.034398 2.196545 1.321286 12.220421 3.606520 22 C 2.310260 6.499746 7.947676 7.763656 4.817708 23 C 7.384751 5.360205 5.474106 14.481920 4.324253 24 C 2.458788 6.709641 8.583333 5.385936 5.545639 25 C 6.394110 1.319677 1.353617 11.693449 4.130881 26 C 3.742611 7.898492 9.660840 4.826412 6.834235 27 C 2.833887 6.489069 8.544244 4.828019 5.596183 28 C 4.876886 8.748261 10.576651 3.505721 7.929543 29 C 4.217170 7.494944 9.563728 3.506777 6.886695 30 C 5.069898 8.570754 10.535040 2.591270 7.955504 31 C 6.469613 9.701292 11.670261 1.157428 9.276410 32 H 3.324955 4.972411 6.095369 10.932458 2.140340 33 H 2.942984 2.741412 4.157405 9.412099 2.159262 34 H 4.036603 3.306757 3.916436 11.069110 2.190084 35 H 2.797784 5.294351 7.174477 9.316038 2.829231 36 H 4.062771 5.511802 6.988097 11.061849 2.770417 37 H 3.260722 6.392102 7.985264 10.147192 3.500217 38 H 3.783957 1.940628 4.073976 9.691582 1.941836 39 H 5.282367 3.550593 4.970852 11.523344 2.715781 40 H 7.563374 6.043109 5.768041 15.035093 4.718910 41 H 7.580674 5.294282 5.856873 13.992288 4.713363 42 H 6.379728 3.225871 2.149358 12.819296 4.014984 43 H 3.352576 7.361464 8.691618 7.730173 5.837379 44 H 7.103994 2.100444 2.149676 11.862785 4.965931 45 H 4.101926 8.321556 9.928335 5.627722 7.128815 46 H 2.453410 5.730318 7.871885 5.646261 4.809139 47 H 5.841963 9.704119 11.456574 3.487292 8.910261 48 H 4.845877 7.616507 9.747207 3.488951 7.208549 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531710 3.904517 3.077198 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391766 3.825873 4.481561 17 C 3.570613 3.639055 1.393805 3.635758 4.923977 18 C 3.676831 4.440466 5.910913 4.280967 2.220089 19 C 4.429687 4.394153 2.446938 4.845315 5.816619 20 C 4.740552 4.799803 2.435483 4.689439 6.171571 21 C 4.906256 2.534603 3.628649 6.128208 5.434296 22 C 3.915983 4.587317 6.198001 4.752696 2.437069 23 C 5.062493 5.077513 2.789383 5.183539 6.521020 24 C 4.943356 5.555337 7.045889 5.336041 3.586066 25 C 5.647308 3.482068 4.227179 6.576377 6.158369 26 C 6.168683 6.700496 8.340290 6.599747 4.727589 27 C 5.221022 5.785553 7.051745 5.389598 4.120841 28 C 7.358858 7.821060 9.440778 7.676082 5.973972 29 C 6.581540 7.050244 8.319493 6.659507 5.504702 30 C 7.539537 7.976924 9.435056 7.705181 6.302076 31 C 8.918548 9.301008 10.737484 9.016335 7.717572 32 H 1.092618 2.820459 2.629913 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148503 2.583264 34 H 2.761979 1.088466 2.830900 4.234243 3.117335 35 H 2.165059 4.180547 3.548285 1.089608 2.745075 36 H 2.173335 4.243959 2.709040 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717122 38 H 3.225624 2.420312 2.734868 3.778453 3.760833 39 H 3.764696 3.876369 2.128195 3.649035 4.958607 40 H 5.137196 5.075627 3.422139 5.619746 6.451416 41 H 5.626339 5.709205 3.420811 5.397535 7.033210 42 H 5.096081 2.872843 3.941524 6.406555 5.613167 43 H 4.950038 5.467487 7.200234 5.791710 3.496165 44 H 6.496047 4.465614 5.023395 7.292468 6.999137 45 H 6.352835 6.887180 8.609817 6.897973 4.855221 46 H 4.568586 5.174213 6.202496 4.638950 3.713055 47 H 8.297399 8.728795 10.425966 8.646571 6.869731 48 H 7.043978 7.472081 8.564467 6.993534 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633055 6.826975 0.000000 19 C 1.381734 2.781346 7.990097 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758084 4.310717 6.812282 4.515547 4.990895 22 C 6.652827 7.302868 1.365149 8.000023 8.562578 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907542 7.806804 1.474515 9.258145 9.173347 25 C 4.882516 4.336147 7.258627 5.549844 5.060489 26 C 9.118971 9.163342 2.508882 10.482211 10.525474 27 C 8.100470 7.582957 2.482649 9.404665 8.955324 28 C 10.311677 10.155813 3.777637 11.668600 11.532148 29 C 9.419416 8.749926 3.760812 10.707149 10.112905 30 C 10.450087 9.974533 4.269019 11.774549 11.348911 31 C 11.799212 11.195619 5.702844 13.109790 12.561106 32 H 2.730337 3.847393 4.308751 3.954214 4.807947 33 H 4.129571 4.489627 3.619938 5.458294 5.741314 34 H 2.886437 4.124121 4.769256 4.158717 5.113075 35 H 4.558242 3.852412 4.094878 5.580396 5.004151 36 H 3.371901 3.011339 5.346892 4.154569 3.853849 37 H 4.539831 4.635411 4.297728 5.500931 5.579134 38 H 4.019239 2.902833 4.940679 5.075032 4.221752 39 H 3.346577 1.082517 6.628939 3.863807 2.145902 40 H 2.150235 3.863638 8.634768 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696378 4.807726 7.076363 4.381817 5.368637 43 H 7.572334 8.342225 2.208861 8.907802 9.588277 44 H 5.767004 4.884366 7.970776 6.329748 5.514294 45 H 9.243735 9.554893 2.738301 10.607395 10.889570 46 H 7.335646 6.621371 2.669119 8.596792 7.983867 47 H 11.243933 11.186326 4.651800 12.608711 12.560766 48 H 9.755726 8.829136 4.627757 10.990552 10.160938 21 22 23 24 25 21 C 0.000000 22 C 6.877801 0.000000 23 C 5.057565 8.841449 0.000000 24 C 7.794921 2.536577 9.798862 0.000000 25 C 2.090439 7.685004 5.602179 7.940315 0.000000 26 C 8.857009 3.024696 11.097468 1.399334 9.079450 27 C 7.922793 3.767703 9.755924 1.398602 7.708849 28 C 9.882701 4.405924 12.201028 2.419729 9.891842 29 C 9.052052 4.948737 10.989664 2.419707 8.645762 30 C 9.973996 5.208874 12.155766 2.794667 9.697367 31 C 11.198630 6.619077 13.430797 4.228509 10.770553 32 H 4.946477 4.216074 4.823762 5.691126 6.037480 33 H 3.196438 3.838685 6.118602 4.634729 3.873736 34 H 2.646112 4.602982 5.098844 6.028099 4.138329 35 H 6.405436 4.860633 5.737954 4.898932 6.527629 36 H 6.158868 5.777562 4.330562 6.398326 6.582418 37 H 7.007859 4.626074 5.936661 5.362741 7.594299 38 H 3.697734 5.684362 5.121584 5.621473 3.161266 39 H 4.699163 7.294522 3.367809 7.439051 4.285028 40 H 5.021389 8.493834 2.159851 9.967286 6.293854 41 H 5.777363 9.439230 2.140006 9.853112 5.529357 42 H 1.080589 6.935179 5.160604 8.175277 3.149344 43 H 7.616478 1.079278 9.812369 2.940953 8.493900 44 H 3.134861 8.510281 6.188789 8.512288 1.080665 45 H 9.031906 2.728241 11.339631 2.159879 9.482268 46 H 7.297609 4.030390 8.850701 2.142379 6.971095 47 H 10.747658 5.066262 13.191205 3.402144 10.819019 48 H 9.357736 5.889132 11.141959 3.402305 8.718873 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806902 6.140786 8.073321 7.518212 8.387593 33 H 5.729851 4.912564 6.821075 6.148316 7.004245 34 H 7.064843 6.465820 8.276919 7.770511 8.591701 35 H 6.222853 4.700792 7.164998 5.885099 7.023198 36 H 7.680217 6.374596 8.740133 7.613004 8.713977 37 H 6.504141 5.571710 7.605253 6.821239 7.746637 38 H 6.953996 5.251460 7.800882 6.323414 7.529332 39 H 8.825436 7.036138 9.710173 8.110568 9.395171 40 H 11.131886 10.222904 12.367276 11.552748 12.563519 41 H 11.230167 9.506851 12.165146 10.587590 11.875880 42 H 9.166801 8.467172 10.273041 9.652136 10.496954 43 H 2.914290 4.308193 4.247705 5.307125 5.285071 44 H 9.651578 8.130371 10.352799 8.945492 10.031693 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322993 3.266364 0.000000 34 H 9.955380 2.609243 1.777474 0.000000 35 H 8.269984 3.056907 4.252492 4.737690 0.000000 36 H 9.998132 2.499119 4.718425 4.534229 1.773728 37 H 9.061835 2.475840 4.855539 4.874940 1.772307 38 H 8.696746 4.038326 2.602121 3.469907 3.476139 39 H 10.547028 4.309726 4.531630 4.586279 3.548047 40 H 13.925678 4.478113 6.132917 4.635864 6.449556 41 H 13.025603 5.787431 6.596935 6.114252 5.568010 42 H 11.768141 4.909014 3.577175 2.545421 6.839465 43 H 6.624424 5.149969 4.681334 5.387648 5.914984 44 H 11.007174 6.968969 4.770272 5.190432 7.125857 45 H 4.580119 6.836553 5.939424 7.089139 6.680772 46 H 4.595369 5.573779 4.417064 5.955081 3.853262 47 H 2.673005 8.950168 7.712424 9.118757 8.180585 48 H 2.673250 8.046664 6.631753 8.289430 6.106348 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979965 4.813309 0.000000 39 H 3.160099 4.704805 2.417813 0.000000 40 H 4.958601 6.145965 6.051968 4.946065 0.000000 41 H 4.520977 6.285803 4.772439 2.497970 4.292602 42 H 6.427927 7.183845 4.527288 5.369725 4.667924 43 H 6.811893 5.585107 6.680002 8.355060 9.333325 44 H 7.265417 8.341870 3.684971 4.668816 7.108450 45 H 7.984085 6.705807 7.484115 9.328885 11.167668 46 H 5.551029 4.970155 4.332460 6.017769 9.468302 47 H 9.722213 8.513517 8.833335 10.767395 13.269057 48 H 7.862534 7.240419 6.401243 8.083089 11.894678 41 42 43 44 45 41 H 0.000000 42 H 6.243837 0.000000 43 H 10.483847 7.600768 0.000000 44 H 5.794012 4.164927 9.321571 0.000000 45 H 11.664746 9.218119 2.254614 10.136968 0.000000 46 H 8.489362 7.909297 4.778113 7.366445 4.288357 47 H 13.215249 11.089558 4.697721 11.287720 2.452660 48 H 10.532389 10.049453 6.327483 8.897829 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747185 0.0627369 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4858355853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2801 2618. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1532. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3159 599. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002690 -0.000001933 2 9 0.000000387 -0.000002025 -0.000000367 3 9 -0.000000223 0.000001184 0.000000329 4 8 -0.000000272 0.000001291 0.000000536 5 7 0.000000058 -0.000000895 0.000002715 6 7 0.000000083 -0.000000206 -0.000001298 7 7 -0.000000178 0.000000402 0.000003288 8 7 0.000000050 -0.000000932 0.000004752 9 7 -0.000000315 0.000002091 -0.000000584 10 6 0.000000022 0.000000047 0.000000170 11 6 0.000000115 -0.000000314 -0.000001398 12 6 0.000000195 -0.000001174 0.000001234 13 6 -0.000000064 0.000000387 0.000000187 14 6 -0.000000076 0.000000931 -0.000002457 15 6 0.000000236 -0.000000957 -0.000001481 16 6 0.000000088 -0.000000701 -0.000000019 17 6 -0.000000351 0.000001731 0.000000503 18 6 0.000000206 -0.000001030 -0.000001507 19 6 0.000000095 -0.000000445 -0.000000027 20 6 -0.000000416 0.000002013 0.000000570 21 6 0.000000126 -0.000001540 0.000003574 22 6 0.000000536 -0.000002482 -0.000001787 23 6 -0.000000175 0.000000932 0.000000257 24 6 0.000000122 -0.000000391 -0.000001312 25 6 -0.000000290 0.000000287 0.000004684 26 6 0.000000316 -0.000001089 -0.000001589 27 6 -0.000000128 0.000000974 -0.000000841 28 6 0.000000146 -0.000000434 -0.000001468 29 6 -0.000000186 0.000001589 -0.000000587 30 6 -0.000000108 0.000000899 -0.000000933 31 6 -0.000000436 0.000001490 -0.000000645 32 1 0.000000289 -0.000001176 -0.000001754 33 1 0.000000187 -0.000001244 0.000001272 34 1 0.000000361 -0.000002160 0.000000898 35 1 -0.000000253 0.000001786 -0.000002140 36 1 -0.000000165 0.000001360 -0.000002432 37 1 0.000000018 0.000000613 -0.000003554 38 1 -0.000000320 0.000001386 0.000001606 39 1 -0.000000498 0.000002570 0.000000711 40 1 0.000000251 -0.000001304 -0.000000247 41 1 -0.000000603 0.000003080 0.000000797 42 1 0.000000365 -0.000002613 0.000003241 43 1 0.000000701 -0.000003305 -0.000001983 44 1 -0.000000397 0.000001076 0.000005436 45 1 0.000000473 -0.000002181 -0.000001951 46 1 -0.000000275 0.000001537 -0.000000595 47 1 0.000000239 -0.000001049 -0.000001631 48 1 -0.000000496 0.000002679 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005436 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000079 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 97 DE= 2.86D-11 DEPred=-1.31D-11 R=-2.18D+00 Trust test=-2.18D+00 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00086 0.00294 0.00301 0.00345 0.00540 Eigenvalues --- 0.00714 0.01010 0.01294 0.01528 0.01599 Eigenvalues --- 0.01835 0.01847 0.02050 0.02118 0.02130 Eigenvalues --- 0.02174 0.02187 0.02201 0.02217 0.02223 Eigenvalues --- 0.02231 0.02237 0.02245 0.02266 0.02278 Eigenvalues --- 0.02300 0.02313 0.02320 0.02331 0.02509 Eigenvalues --- 0.02534 0.02748 0.02919 0.02961 0.03928 Eigenvalues --- 0.04936 0.05038 0.05439 0.05590 0.05685 Eigenvalues --- 0.05751 0.05865 0.06364 0.06683 0.07329 Eigenvalues --- 0.07571 0.08215 0.08506 0.09367 0.12524 Eigenvalues --- 0.14579 0.14822 0.15180 0.15986 0.15996 Eigenvalues --- 0.16000 0.16002 0.16005 0.16012 0.16018 Eigenvalues --- 0.16048 0.16097 0.16172 0.16713 0.17035 Eigenvalues --- 0.17883 0.19123 0.20551 0.21796 0.22021 Eigenvalues --- 0.22638 0.22845 0.23195 0.23945 0.24141 Eigenvalues --- 0.24155 0.24578 0.24853 0.24955 0.25044 Eigenvalues --- 0.25141 0.25877 0.26275 0.26771 0.27270 Eigenvalues --- 0.27993 0.28635 0.29570 0.30065 0.31456 Eigenvalues --- 0.32250 0.32566 0.33981 0.34570 0.34675 Eigenvalues --- 0.34764 0.34799 0.34974 0.35053 0.35133 Eigenvalues --- 0.35516 0.35537 0.35603 0.35628 0.35672 Eigenvalues --- 0.35707 0.35767 0.35816 0.36009 0.36226 Eigenvalues --- 0.36330 0.40743 0.42249 0.42748 0.42916 Eigenvalues --- 0.43249 0.43297 0.44883 0.45856 0.46462 Eigenvalues --- 0.46805 0.47114 0.47618 0.48057 0.48221 Eigenvalues --- 0.48435 0.49469 0.49823 0.50846 0.52426 Eigenvalues --- 0.53118 0.53617 0.55479 0.56455 0.61588 Eigenvalues --- 0.63514 0.67077 1.30099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.73352395D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33965 0.66035 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 -0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 -0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 -0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 -0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 -0.00000 0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 -0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 -0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 0.00000 -0.00000 1.56096 A2 1.87882 -0.00000 -0.00000 0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 -0.00000 0.00000 2.10136 A4 1.90702 -0.00000 -0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 -0.00000 0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 -0.00000 0.00000 0.00000 1.92200 A13 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 0.00000 -0.00000 0.00000 1.92642 A15 1.94307 0.00000 -0.00000 0.00000 0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 0.00000 0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 0.00000 0.00000 -0.00000 0.00000 1.91768 A19 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 0.00000 -0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 -0.00000 0.00000 1.94785 A22 1.89197 -0.00000 -0.00000 0.00000 0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 -0.00000 0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 -0.00000 -0.00000 0.00000 0.00000 2.11189 A29 2.03054 -0.00000 -0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 0.00000 1.92384 A31 1.93324 0.00000 -0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 -0.00000 -0.00000 0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 -0.00000 0.00000 0.00000 1.89636 A35 1.89018 -0.00000 -0.00000 0.00000 0.00000 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D115 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 -0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.715688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743853 2.565065 2 9 0 -3.543912 -1.092364 1.743321 3 9 0 -7.012270 -1.094044 -1.394630 4 8 0 -0.864936 0.257807 -1.278718 5 7 0 -2.114322 2.041054 0.697246 6 7 0 1.541050 -1.028292 0.241964 7 7 0 -1.823929 2.732767 -0.429250 8 7 0 -3.466190 3.759440 0.714445 9 7 0 8.629793 0.991848 -1.645788 10 6 0 -1.554003 -0.222513 -0.148061 11 6 0 -0.891259 -1.574436 0.258633 12 6 0 -1.417094 0.803483 1.000057 13 6 0 -3.033843 -0.459032 -0.479761 14 6 0 -0.807074 -2.534111 -0.932194 15 6 0 0.474434 -1.400010 0.874072 16 6 0 -3.958613 -0.880196 0.471256 17 6 0 -3.520154 -0.263913 -1.771320 18 6 0 2.646796 -0.984824 1.067098 19 6 0 -5.295200 -1.101229 0.199466 20 6 0 -4.854838 -0.472623 -2.096971 21 6 0 -3.095956 2.667846 1.360315 22 6 0 2.403127 -1.339591 2.362628 23 6 0 -5.719293 -0.887641 -1.100496 24 6 0 3.942750 -0.568977 0.499851 25 6 0 -2.662280 3.750471 -0.374557 26 6 0 5.123745 -0.629184 1.248023 27 6 0 4.000745 -0.101150 -0.816912 28 6 0 6.329857 -0.228385 0.701851 29 6 0 5.202452 0.301290 -1.373854 30 6 0 6.374294 0.240262 -0.615001 31 6 0 7.622233 0.655994 -1.185718 32 1 0 -1.536914 -2.014342 1.022456 33 1 0 -0.359588 1.030082 1.142981 34 1 0 -1.830284 0.414713 1.928975 35 1 0 -0.148696 -2.126463 -1.698749 36 1 0 -1.794600 -2.698541 -1.367328 37 1 0 -0.410380 -3.498521 -0.607855 38 1 0 -1.055014 1.212090 -1.357877 39 1 0 -2.820816 0.053000 -2.534428 40 1 0 -5.976133 -1.427331 0.975009 41 1 0 -5.224474 -0.319211 -3.103411 42 1 0 -3.498432 2.302327 2.294168 43 1 0 3.089274 -1.380436 3.194719 44 1 0 -2.688775 4.508201 -1.144610 45 1 0 5.108292 -0.998732 2.266741 46 1 0 3.087348 -0.056652 -1.396356 47 1 0 7.239448 -0.279402 1.288846 48 1 0 5.237930 0.664144 -2.394558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417491 0.000000 3 F 8.735698 4.677205 0.000000 4 O 4.623919 4.258238 6.295287 0.000000 5 N 5.099330 3.599487 6.180184 2.940301 0.000000 6 N 2.557119 5.302359 8.708734 3.123347 4.794780 7 N 5.968022 4.723349 6.518843 2.786878 1.353436 8 N 7.173880 4.960305 6.370179 4.795900 2.186479 9 N 9.346068 12.807384 15.782527 9.530133 11.046567 10 C 3.869308 2.879879 5.666231 1.408512 2.480370 11 C 2.834293 3.077867 6.358525 2.391915 3.841879 12 C 3.690906 2.944491 6.375039 2.407375 1.452379 13 C 5.021832 2.367145 4.131357 2.419988 2.912266 14 C 3.907866 4.089903 6.386869 2.813936 5.029524 15 C 1.747038 4.122784 7.828880 3.029319 4.309739 16 C 5.222604 1.354674 3.584980 3.732063 3.462106 17 C 6.261442 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228460 9.968430 4.402187 5.653404 19 C 6.520803 2.334647 2.342973 4.864077 4.498856 20 C 7.398284 4.104930 2.352437 4.137920 4.651521 21 C 5.973705 3.806118 6.089257 4.213102 1.340199 22 C 1.716439 5.984308 10.140364 5.146972 5.882993 23 C 7.482399 3.586292 1.341979 4.990851 4.980456 24 C 3.982000 7.607250 11.130014 5.192372 6.598435 25 C 7.103115 5.358706 6.590318 4.030714 2.090724 26 C 4.704288 8.694143 12.429101 6.560143 7.734542 27 C 4.972034 8.028645 11.072763 4.900711 6.654003 28 C 6.077263 9.966064 13.533549 7.478241 8.743829 29 C 6.288564 9.389245 12.294178 6.068290 7.800732 30 C 6.761106 10.281458 13.475469 7.269614 8.776186 31 C 8.190989 11.675565 14.740249 8.497014 10.013214 32 H 2.769559 2.323301 6.055475 3.302971 4.109184 33 H 3.307907 3.873642 7.430313 2.591604 2.073604 34 H 3.421692 2.289600 6.338428 3.353478 2.059810 35 H 4.373708 4.944158 6.947447 2.524712 5.193523 36 H 4.778746 3.913570 5.458868 3.100341 5.179618 37 H 3.806115 4.597461 7.070041 3.842744 5.940842 38 H 5.232153 4.595928 6.388154 0.976243 2.456185 39 H 6.478039 4.487078 4.492565 2.333285 3.859431 40 H 6.916145 2.572587 2.607653 5.834664 5.198118 41 H 8.356036 5.187761 2.591623 4.761094 5.448751 42 H 5.871220 3.439393 6.122877 4.886806 2.129362 43 H 2.452216 6.796227 11.098889 6.191224 6.709797 44 H 8.040927 6.359067 7.080979 4.627118 3.131972 45 H 4.434233 8.668527 12.661861 7.058939 7.991856 46 H 4.900542 7.409715 10.152757 3.966519 5.986728 47 H 6.776526 10.823507 14.525018 8.518335 9.655440 48 H 7.110699 9.865501 12.416057 6.217329 8.093871 6 7 8 9 10 6 N 0.000000 7 N 5.091088 0.000000 8 N 6.943923 2.249248 0.000000 9 N 7.608867 10.667289 12.631036 0.000000 10 C 3.221918 2.980873 4.500702 10.364727 0.000000 11 C 2.492925 4.460387 5.940393 10.043060 1.559592 12 C 3.561000 2.435276 3.608054 10.391146 1.545828 13 C 4.666325 3.413798 4.405514 11.811226 1.534891 14 C 3.026520 5.387667 7.027881 10.099310 2.552696 15 C 1.294373 4.905197 6.494145 8.864567 2.558479 16 C 5.506433 4.292003 4.672027 12.901721 2.568706 17 C 5.500307 3.695730 4.729620 12.215314 2.549987 18 C 1.380366 6.003909 7.746031 6.860264 4.438969 19 C 6.836771 5.210041 5.218868 14.201809 3.858688 20 C 6.832772 4.716167 5.267140 13.571423 3.841395 21 C 6.034399 2.196545 1.321286 12.220426 3.606521 22 C 2.310260 6.499745 7.947673 7.763657 4.817708 23 C 7.384752 5.360204 5.474107 14.481923 4.324253 24 C 2.458788 6.709644 8.583334 5.385936 5.545640 25 C 6.394112 1.319677 1.353617 11.693457 4.130881 26 C 3.742612 7.898489 9.660833 4.826412 6.834234 27 C 2.833886 6.489082 8.544257 4.828019 5.596187 28 C 4.876887 8.748259 10.576646 3.505721 7.929542 29 C 4.217170 7.494957 9.563741 3.506777 6.886699 30 C 5.069898 8.570761 10.535044 2.591270 7.955507 31 C 6.469613 9.701299 11.670267 1.157428 9.276412 32 H 3.324955 4.972410 6.095369 10.932458 2.140340 33 H 2.942985 2.741412 4.157404 9.412102 2.159262 34 H 4.036603 3.306757 3.916435 11.069112 2.190084 35 H 2.797783 5.294351 7.174478 9.316036 2.829231 36 H 4.062771 5.511801 6.988097 11.061847 2.770417 37 H 3.260721 6.392102 7.985265 10.147189 3.500217 38 H 3.783959 1.940628 4.073976 9.691588 1.941836 39 H 5.282369 3.550592 4.970853 11.523348 2.715781 40 H 7.563374 6.043108 5.768041 15.035095 4.718909 41 H 7.580676 5.294281 5.856874 13.992293 4.713363 42 H 6.379728 3.225871 2.149358 12.819299 4.014984 43 H 3.352576 7.361464 8.691616 7.730174 5.837379 44 H 7.103997 2.100444 2.149676 11.862795 4.965931 45 H 4.101927 8.321546 9.928321 5.627722 7.128812 46 H 2.453409 5.730340 7.871906 5.646261 4.809146 47 H 5.841964 9.704113 11.456564 3.487292 8.910260 48 H 4.845876 7.616527 9.747228 3.488951 7.208555 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531710 3.904517 3.077199 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825874 4.481560 17 C 3.570612 3.639055 1.393805 3.635758 4.923977 18 C 3.676832 4.440466 5.910913 4.280967 2.220089 19 C 4.429687 4.394153 2.446938 4.845316 5.816618 20 C 4.740552 4.799804 2.435483 4.689439 6.171571 21 C 4.906256 2.534603 3.628650 6.128209 5.434295 22 C 3.915983 4.587315 6.198000 4.752697 2.437069 23 C 5.062493 5.077513 2.789383 5.183540 6.521020 24 C 4.943356 5.555338 7.045890 5.336041 3.586066 25 C 5.647308 3.482068 4.227179 6.576377 6.158369 26 C 6.168684 6.700492 8.340289 6.599750 4.727589 27 C 5.221021 5.785561 7.051749 5.389593 4.120840 28 C 7.358859 7.821057 9.440778 7.676084 5.973972 29 C 6.581540 7.050251 8.319498 6.659502 5.504702 30 C 7.539537 7.976926 9.435059 7.705180 6.302076 31 C 8.918548 9.301011 10.737486 9.016333 7.717572 32 H 1.092618 2.820459 2.629913 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148502 2.583264 34 H 2.761979 1.088466 2.830900 4.234244 3.117334 35 H 2.165059 4.180546 3.548286 1.089608 2.745075 36 H 2.173335 4.243959 2.709040 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717122 38 H 3.225624 2.420313 2.734867 3.778453 3.760834 39 H 3.764696 3.876370 2.128195 3.649035 4.958607 40 H 5.137196 5.075627 3.422139 5.619747 6.451415 41 H 5.626339 5.709205 3.420811 5.397536 7.033211 42 H 5.096081 2.872843 3.941526 6.406556 5.613166 43 H 4.950038 5.467485 7.200233 5.791710 3.496165 44 H 6.496047 4.465614 5.023395 7.292468 6.999138 45 H 6.352837 6.887171 8.609814 6.897980 4.855222 46 H 4.568585 5.174227 6.202502 4.638941 3.713054 47 H 8.297400 8.728789 10.425965 8.646574 6.869731 48 H 7.043977 7.472093 8.564473 6.993527 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633055 6.826976 0.000000 19 C 1.381734 2.781346 7.990097 0.000000 20 C 2.750477 1.389601 8.157709 2.421299 0.000000 21 C 3.758085 4.310718 6.812281 4.515548 4.990896 22 C 6.652825 7.302868 1.365149 8.000021 8.562577 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907542 7.806806 1.474515 9.258145 9.173349 25 C 4.882516 4.336147 7.258628 5.549844 5.060489 26 C 9.118969 9.163342 2.508882 10.482209 10.525475 27 C 8.100473 7.582962 2.482649 9.404668 8.955328 28 C 10.311676 10.155814 3.777637 11.668599 11.532150 29 C 9.419419 8.749931 3.760812 10.707152 10.112909 30 C 10.450088 9.974536 4.269019 11.774551 11.348914 31 C 11.799214 11.195622 5.702844 13.109792 12.561110 32 H 2.730336 3.847392 4.308751 3.954213 4.807946 33 H 4.129571 4.489627 3.619938 5.458294 5.741314 34 H 2.886437 4.124122 4.769255 4.158717 5.113075 35 H 4.558243 3.852414 4.094878 5.580397 5.004153 36 H 3.371902 3.011339 5.346892 4.154570 3.853849 37 H 4.539832 4.635411 4.297728 5.500932 5.579135 38 H 4.019239 2.902833 4.940681 5.075031 4.221752 39 H 3.346577 1.082517 6.628941 3.863807 2.145902 40 H 2.150235 3.863638 8.634767 1.082349 3.406734 41 H 3.833451 2.163846 8.932697 3.394930 1.083091 42 H 3.696380 4.807728 7.076361 4.381820 5.368639 43 H 7.572332 8.342224 2.208861 8.907800 9.588276 44 H 5.767004 4.884366 7.970778 6.329747 5.514293 45 H 9.243732 9.554893 2.738302 10.607393 10.889570 46 H 7.335651 6.621378 2.669119 8.596796 7.983872 47 H 11.243931 11.186326 4.651800 12.608710 12.560767 48 H 9.755731 8.829142 4.627757 10.990557 10.160943 21 22 23 24 25 21 C 0.000000 22 C 6.877798 0.000000 23 C 5.057566 8.841448 0.000000 24 C 7.794921 2.536577 9.798864 0.000000 25 C 2.090439 7.685003 5.602178 7.940318 0.000000 26 C 8.857002 3.024695 11.097468 1.399334 9.079445 27 C 7.922803 3.767704 9.755927 1.398602 7.708863 28 C 9.882696 4.405924 12.201028 2.419729 9.891840 29 C 9.052063 4.948738 10.989667 2.419707 8.645777 30 C 9.973999 5.208874 12.155768 2.794667 9.697373 31 C 11.198634 6.619077 13.430800 4.228509 10.770561 32 H 4.946478 4.216074 4.823761 5.691126 6.037480 33 H 3.196437 3.838683 6.118602 4.634730 3.873736 34 H 2.646112 4.602979 5.098844 6.028098 4.138329 35 H 6.405436 4.860633 5.737956 4.898932 6.527630 36 H 6.158869 5.777562 4.330563 6.398326 6.582417 37 H 7.007860 4.626075 5.936661 5.362740 7.594299 38 H 3.697734 5.684362 5.121583 5.621476 3.161266 39 H 4.699164 7.294522 3.367809 7.439054 4.285028 40 H 5.021390 8.493832 2.159851 9.967286 6.293853 41 H 5.777365 9.439230 2.140006 9.853115 5.529357 42 H 1.080589 6.935175 5.160607 8.175276 3.149344 43 H 7.616475 1.079278 9.812368 2.940953 8.493899 44 H 3.134861 8.510280 6.188788 8.512292 1.080665 45 H 9.031892 2.728240 11.339630 2.159879 9.482256 46 H 7.297628 4.030391 8.850706 2.142379 6.971118 47 H 10.747649 5.066262 13.191205 3.402144 10.819012 48 H 9.357753 5.889132 11.141964 3.402305 8.718895 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806902 6.140785 8.073322 7.518212 8.387593 33 H 5.729846 4.912573 6.821072 6.148324 7.004247 34 H 7.064838 6.465826 8.276915 7.770516 8.591702 35 H 6.222856 4.700786 7.165000 5.885093 7.023197 36 H 7.680220 6.374591 8.740135 7.612999 8.713976 37 H 6.504146 5.571701 7.605256 6.821231 7.746634 38 H 6.953996 5.251470 7.800882 6.323424 7.529337 39 H 8.825438 7.036143 9.710175 8.110574 9.395175 40 H 11.131885 10.222907 12.367275 11.552751 12.563520 41 H 11.230169 9.506855 12.165148 10.587595 11.875883 42 H 9.166793 8.467181 10.273035 9.652145 10.496956 43 H 2.914289 4.308194 4.247705 5.307126 5.285072 44 H 9.651574 8.130386 10.352797 8.945509 10.031700 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.322996 3.266365 0.000000 34 H 9.955381 2.609243 1.777474 0.000000 35 H 8.269982 3.056907 4.252492 4.737690 0.000000 36 H 9.998131 2.499119 4.718425 4.534229 1.773728 37 H 9.061832 2.475840 4.855539 4.874940 1.772307 38 H 8.696752 4.038326 2.602121 3.469907 3.476139 39 H 10.547032 4.309725 4.531630 4.586280 3.548048 40 H 13.925679 4.478113 6.132917 4.635864 6.449558 41 H 13.025608 5.787430 6.596935 6.114252 5.568012 42 H 11.768143 4.909015 3.577174 2.545421 6.839466 43 H 6.624424 5.149969 4.681333 5.387645 5.914984 44 H 11.007183 6.968969 4.770272 5.190431 7.125857 45 H 4.580119 6.836554 5.939414 7.089129 6.680779 46 H 4.595369 5.573778 4.417080 5.955092 3.853250 47 H 2.673005 8.950169 7.712417 9.118750 8.180589 48 H 2.673250 8.046663 6.631765 8.289440 6.106339 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979963 4.813309 0.000000 39 H 3.160098 4.704805 2.417813 0.000000 40 H 4.958602 6.145966 6.051968 4.946065 0.000000 41 H 4.520977 6.285803 4.772439 2.497970 4.292602 42 H 6.427929 7.183846 4.527288 5.369727 4.667926 43 H 6.811893 5.585108 6.680003 8.355060 9.333322 44 H 7.265417 8.341870 3.684971 4.668816 7.108449 45 H 7.984091 6.705817 7.484111 9.328886 11.167665 46 H 5.551021 4.970140 4.332476 6.017776 9.468306 47 H 9.722217 8.513523 8.833334 10.767396 13.269055 48 H 7.862526 7.240407 6.401257 8.083096 11.894682 41 42 43 44 45 41 H 0.000000 42 H 6.243840 0.000000 43 H 10.483847 7.600763 0.000000 44 H 5.794012 4.164927 9.321571 0.000000 45 H 11.664747 9.218103 2.254612 10.136956 0.000000 46 H 8.489367 7.909314 4.778115 7.366469 4.288357 47 H 13.215251 11.089547 4.697720 11.287713 2.452660 48 H 10.532395 10.049468 6.327484 8.897853 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747186 0.0627369 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4857595833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 2238. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2238. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3191 629. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000558 -0.000002737 -0.000001952 2 9 0.000000396 -0.000002022 -0.000000343 3 9 -0.000000201 0.000001188 0.000000332 4 8 -0.000000284 0.000001281 0.000000546 5 7 0.000000020 -0.000000820 0.000002692 6 7 -0.000000034 -0.000000269 -0.000001280 7 7 -0.000000141 0.000000459 0.000003247 8 7 0.000000010 -0.000000982 0.000004799 9 7 -0.000000402 0.000002071 -0.000000550 10 6 0.000000047 0.000000047 0.000000161 11 6 0.000000149 -0.000000318 -0.000001377 12 6 0.000000214 -0.000001203 0.000001225 13 6 -0.000000016 0.000000404 0.000000181 14 6 -0.000000066 0.000000951 -0.000002454 15 6 0.000000310 -0.000000880 -0.000001529 16 6 0.000000075 -0.000000705 0.000000013 17 6 -0.000000379 0.000001732 0.000000454 18 6 0.000000174 -0.000001045 -0.000001588 19 6 0.000000047 -0.000000443 -0.000000059 20 6 -0.000000426 0.000002002 0.000000585 21 6 0.000000064 -0.000001543 0.000003626 22 6 0.000000525 -0.000002461 -0.000001699 23 6 -0.000000169 0.000000931 0.000000250 24 6 0.000000188 -0.000000390 -0.000001284 25 6 -0.000000207 0.000000221 0.000004650 26 6 0.000000313 -0.000001164 -0.000001602 27 6 -0.000000168 0.000001040 -0.000000825 28 6 0.000000134 -0.000000537 -0.000001425 29 6 -0.000000243 0.000001679 -0.000000605 30 6 -0.000000153 0.000000888 -0.000000909 31 6 -0.000000231 0.000001553 -0.000000732 32 1 0.000000284 -0.000001184 -0.000001745 33 1 0.000000184 -0.000001247 0.000001267 34 1 0.000000353 -0.000002160 0.000000910 35 1 -0.000000262 0.000001777 -0.000002130 36 1 -0.000000166 0.000001360 -0.000002431 37 1 0.000000016 0.000000617 -0.000003554 38 1 -0.000000318 0.000001398 0.000001606 39 1 -0.000000493 0.000002569 0.000000713 40 1 0.000000257 -0.000001299 -0.000000244 41 1 -0.000000596 0.000003075 0.000000804 42 1 0.000000362 -0.000002610 0.000003225 43 1 0.000000714 -0.000003299 -0.000001965 44 1 -0.000000400 0.000001086 0.000005432 45 1 0.000000487 -0.000002252 -0.000001989 46 1 -0.000000293 0.000001604 -0.000000574 47 1 0.000000270 -0.000001119 -0.000001654 48 1 -0.000000503 0.000002757 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005432 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000034 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 98 DE= -9.55D-12 DEPred=-1.72D-11 R= 5.57D-01 Trust test= 5.57D-01 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00114 0.00276 0.00313 0.00414 0.00530 Eigenvalues --- 0.00659 0.01013 0.01278 0.01533 0.01590 Eigenvalues --- 0.01829 0.01838 0.02047 0.02117 0.02131 Eigenvalues --- 0.02174 0.02187 0.02201 0.02216 0.02222 Eigenvalues --- 0.02229 0.02237 0.02245 0.02266 0.02276 Eigenvalues --- 0.02294 0.02305 0.02313 0.02329 0.02519 Eigenvalues --- 0.02534 0.02664 0.02916 0.02974 0.03913 Eigenvalues --- 0.04929 0.05048 0.05417 0.05582 0.05673 Eigenvalues --- 0.05716 0.05885 0.06371 0.06682 0.07309 Eigenvalues --- 0.07549 0.08124 0.08510 0.09369 0.12438 Eigenvalues --- 0.14206 0.14855 0.15407 0.15979 0.15995 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16036 0.16087 0.16165 0.16684 0.16957 Eigenvalues --- 0.17791 0.19298 0.20761 0.21839 0.22056 Eigenvalues --- 0.22636 0.22904 0.23085 0.23828 0.24074 Eigenvalues --- 0.24136 0.24574 0.24856 0.24945 0.25039 Eigenvalues --- 0.25154 0.25856 0.26252 0.26789 0.27284 Eigenvalues --- 0.27672 0.28669 0.29540 0.29936 0.31464 Eigenvalues --- 0.32249 0.32606 0.33711 0.34563 0.34643 Eigenvalues --- 0.34687 0.34797 0.34889 0.34979 0.35160 Eigenvalues --- 0.35515 0.35542 0.35594 0.35623 0.35636 Eigenvalues --- 0.35694 0.35742 0.35819 0.35986 0.36232 Eigenvalues --- 0.36307 0.40516 0.42236 0.42769 0.42951 Eigenvalues --- 0.43216 0.43374 0.44710 0.45747 0.46417 Eigenvalues --- 0.46807 0.47107 0.47574 0.48049 0.48137 Eigenvalues --- 0.48421 0.49475 0.49694 0.50580 0.52320 Eigenvalues --- 0.53048 0.53616 0.55350 0.56408 0.61276 Eigenvalues --- 0.63409 0.67027 1.29832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.44244091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73736 0.26264 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.13974 D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.907701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743852 2.565067 2 9 0 -3.543915 -1.092363 1.743321 3 9 0 -7.012268 -1.094043 -1.394636 4 8 0 -0.864935 0.257807 -1.278715 5 7 0 -2.114323 2.041054 0.697247 6 7 0 1.541050 -1.028292 0.241966 7 7 0 -1.823926 2.732768 -0.429247 8 7 0 -3.466194 3.759437 0.714443 9 7 0 8.629791 0.991847 -1.645792 10 6 0 -1.554003 -0.222512 -0.148059 11 6 0 -0.891258 -1.574436 0.258636 12 6 0 -1.417095 0.803483 1.000059 13 6 0 -3.033842 -0.459031 -0.479761 14 6 0 -0.807074 -2.534112 -0.932190 15 6 0 0.474435 -1.400009 0.874074 16 6 0 -3.958614 -0.880195 0.471255 17 6 0 -3.520151 -0.263913 -1.771320 18 6 0 2.646797 -0.984824 1.067099 19 6 0 -5.295201 -1.101228 0.199463 20 6 0 -4.854835 -0.472622 -2.096974 21 6 0 -3.095961 2.667844 1.360313 22 6 0 2.403129 -1.339590 2.362629 23 6 0 -5.719291 -0.887640 -1.100500 24 6 0 3.942750 -0.568977 0.499850 25 6 0 -2.662279 3.750471 -0.374557 26 6 0 5.123746 -0.629186 1.248020 27 6 0 4.000743 -0.101148 -0.816911 28 6 0 6.329858 -0.228388 0.701847 29 6 0 5.202450 0.301292 -1.373855 30 6 0 6.374293 0.240261 -0.615003 31 6 0 7.622232 0.655993 -1.185722 32 1 0 -1.536914 -2.014341 1.022460 33 1 0 -0.359590 1.030082 1.142985 34 1 0 -1.830287 0.414713 1.928977 35 1 0 -0.148697 -2.126464 -1.698746 36 1 0 -1.794600 -2.698542 -1.367323 37 1 0 -0.410380 -3.498522 -0.607850 38 1 0 -1.055011 1.212090 -1.357874 39 1 0 -2.820812 0.053001 -2.534428 40 1 0 -5.976134 -1.427330 0.975005 41 1 0 -5.224469 -0.319210 -3.103414 42 1 0 -3.498441 2.302323 2.294163 43 1 0 3.089276 -1.380434 3.194720 44 1 0 -2.688773 4.508202 -1.144609 45 1 0 5.108294 -0.998737 2.266738 46 1 0 3.087346 -0.056648 -1.396354 47 1 0 7.239450 -0.279407 1.288841 48 1 0 5.237927 0.664148 -2.394558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417496 0.000000 3 F 8.735701 4.677205 0.000000 4 O 4.623918 4.258238 6.295287 0.000000 5 N 5.099331 3.599486 6.180183 2.940301 0.000000 6 N 2.557119 5.302361 8.708733 3.123345 4.794780 7 N 5.968021 4.723351 6.518845 2.786879 1.353436 8 N 7.173882 4.960302 6.370174 4.795898 2.186479 9 N 9.346068 12.807386 15.782523 9.530130 11.046568 10 C 3.869308 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077867 6.358525 2.391915 3.841879 12 C 3.690907 2.944491 6.375039 2.407375 1.452379 13 C 5.021834 2.367145 4.131357 2.419988 2.912265 14 C 3.907866 4.089902 6.386868 2.813937 5.029524 15 C 1.747038 4.122786 7.828881 3.029318 4.309739 16 C 5.222607 1.354674 3.584979 3.732063 3.462106 17 C 6.261442 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228463 9.968430 4.402185 5.653405 19 C 6.520807 2.334647 2.342973 4.864077 4.498856 20 C 7.398285 4.104930 2.352436 4.137920 4.651521 21 C 5.973708 3.806115 6.089252 4.213101 1.340199 22 C 1.716439 5.984312 10.140366 5.146971 5.882995 23 C 7.482402 3.586292 1.341979 4.990850 4.980455 24 C 3.982000 7.607253 11.130013 5.192369 6.598437 25 C 7.103115 5.358706 6.590317 4.030714 2.090724 26 C 4.704289 8.694147 12.429101 6.560141 7.734545 27 C 4.972034 8.028646 11.072760 4.900708 6.654002 28 C 6.077263 9.966068 13.533548 7.478239 8.743832 29 C 6.288565 9.389247 12.294174 6.068287 7.800732 30 C 6.761106 10.281460 13.475467 7.269611 8.776187 31 C 8.190989 11.675567 14.740246 8.497011 10.013215 32 H 2.769559 2.323302 6.055477 3.302971 4.109184 33 H 3.307906 3.873642 7.430313 2.591605 2.073604 34 H 3.421694 2.289600 6.338428 3.353478 2.059811 35 H 4.373707 4.944158 6.947444 2.524712 5.193523 36 H 4.778745 3.913568 5.458866 3.100343 5.179618 37 H 3.806114 4.597461 7.070040 3.842744 5.940842 38 H 5.232151 4.595928 6.388154 0.976243 2.456185 39 H 6.478039 4.487078 4.492565 2.333284 3.859431 40 H 6.916149 2.572587 2.607653 5.834664 5.198117 41 H 8.356038 5.187761 2.591623 4.761094 5.448750 42 H 5.871224 3.439388 6.122868 4.886804 2.129362 43 H 2.452216 6.796231 11.098891 6.191222 6.709798 44 H 8.040927 6.359067 7.080979 4.627118 3.131971 45 H 4.434233 8.668532 12.661862 7.058937 7.991860 46 H 4.900542 7.409715 10.152753 3.966515 5.986726 47 H 6.776526 10.823511 14.525017 8.518333 9.655444 48 H 7.110699 9.865501 12.416052 6.217326 8.093869 6 7 8 9 10 6 N 0.000000 7 N 5.091087 0.000000 8 N 6.943924 2.249248 0.000000 9 N 7.608867 10.667286 12.631038 0.000000 10 C 3.221917 2.980874 4.500701 10.364725 0.000000 11 C 2.492925 4.460388 5.940392 10.043059 1.559592 12 C 3.561001 2.435276 3.608054 10.391147 1.545828 13 C 4.666324 3.413800 4.405511 11.811224 1.534891 14 C 3.026520 5.387668 7.027879 10.099309 2.552696 15 C 1.294373 4.905197 6.494145 8.864567 2.558479 16 C 5.506433 4.292004 4.672024 12.901720 2.568706 17 C 5.500305 3.695732 4.729617 12.215310 2.549987 18 C 1.380366 6.003907 7.746034 6.860264 4.438969 19 C 6.836771 5.210043 5.218863 14.201807 3.858688 20 C 6.832770 4.716169 5.267135 13.571418 3.841395 21 C 6.034400 2.196545 1.321286 12.220430 3.606519 22 C 2.310260 6.499744 7.947676 7.763657 4.817708 23 C 7.384751 5.360206 5.474102 14.481919 4.324253 24 C 2.458788 6.709642 8.583337 5.385936 5.545639 25 C 6.394111 1.319677 1.353617 11.693456 4.130881 26 C 3.742612 7.898488 9.660838 4.826412 6.834234 27 C 2.833886 6.489079 8.544256 4.828019 5.596186 28 C 4.876887 8.748258 10.576651 3.505721 7.929542 29 C 4.217170 7.494953 9.563741 3.506777 6.886697 30 C 5.069898 8.570758 10.535047 2.591270 7.955506 31 C 6.469613 9.701297 11.670269 1.157428 9.276411 32 H 3.324955 4.972411 6.095368 10.932458 2.140340 33 H 2.942987 2.741411 4.157405 9.412105 2.159262 34 H 4.036605 3.306757 3.916435 11.069115 2.190084 35 H 2.797783 5.294352 7.174476 9.316036 2.829231 36 H 4.062771 5.511803 6.988095 11.061847 2.770418 37 H 3.260721 6.392103 7.985263 10.147188 3.500217 38 H 3.783957 1.940629 4.073975 9.691584 1.941836 39 H 5.282366 3.550594 4.970850 11.523342 2.715781 40 H 7.563375 6.043110 5.768037 15.035094 4.718910 41 H 7.580673 5.294283 5.856870 13.992286 4.713363 42 H 6.379731 3.225871 2.149358 12.819306 4.014982 43 H 3.352576 7.361462 8.691619 7.730174 5.837379 44 H 7.103996 2.100444 2.149675 11.862792 4.965931 45 H 4.101927 8.321547 9.928328 5.627722 7.128812 46 H 2.453409 5.730335 7.871903 5.646261 4.809144 47 H 5.841964 9.704113 11.456570 3.487292 8.910260 48 H 4.845876 7.616522 9.747227 3.488951 7.208553 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531710 3.904517 3.077198 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825873 4.481561 17 C 3.570613 3.639055 1.393805 3.635758 4.923977 18 C 3.676831 4.440468 5.910913 4.280967 2.220089 19 C 4.429688 4.394153 2.446938 4.845315 5.816620 20 C 4.740552 4.799803 2.435483 4.689438 6.171571 21 C 4.906255 2.534603 3.628647 6.128207 5.434297 22 C 3.915983 4.587316 6.198001 4.752696 2.437069 23 C 5.062493 5.077512 2.789383 5.183539 6.521020 24 C 4.943356 5.555339 7.045890 5.336040 3.586066 25 C 5.647308 3.482068 4.227179 6.576377 6.158369 26 C 6.168683 6.700495 8.340289 6.599749 4.727589 27 C 5.221021 5.785561 7.051747 5.389593 4.120841 28 C 7.358859 7.821060 9.440777 7.676083 5.973972 29 C 6.581540 7.050251 8.319495 6.659502 5.504702 30 C 7.539536 7.976928 9.435057 7.705179 6.302076 31 C 8.918548 9.301012 10.737484 9.016332 7.717571 32 H 1.092618 2.820459 2.629914 2.150229 2.108304 33 H 2.801475 1.090914 3.464447 4.148503 2.583264 34 H 2.761979 1.088466 2.830900 4.234243 3.117335 35 H 2.165059 4.180547 3.548284 1.089608 2.745075 36 H 2.173335 4.243959 2.709039 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778453 3.760832 39 H 3.764695 3.876369 2.128195 3.649035 4.958606 40 H 5.137197 5.075627 3.422139 5.619746 6.451417 41 H 5.626339 5.709205 3.420811 5.397535 7.033210 42 H 5.096079 2.872843 3.941521 6.406552 5.613168 43 H 4.950038 5.467487 7.200234 5.791710 3.496165 44 H 6.496048 4.465614 5.023395 7.292468 6.999137 45 H 6.352836 6.887175 8.609815 6.897978 4.855222 46 H 4.568585 5.174226 6.202499 4.638942 3.713054 47 H 8.297399 8.728792 10.425965 8.646573 6.869731 48 H 7.043977 7.472092 8.564470 6.993528 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633056 6.826975 0.000000 19 C 1.381734 2.781346 7.990098 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758081 4.310714 6.812284 4.515543 4.990891 22 C 6.652828 7.302867 1.365149 8.000024 8.562578 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907543 7.806803 1.474515 9.258145 9.173346 25 C 4.882515 4.336147 7.258628 5.549843 5.060488 26 C 9.118971 9.163340 2.508882 10.482211 10.525473 27 C 8.100473 7.582958 2.482649 9.404667 8.955324 28 C 10.311677 10.155811 3.777637 11.668600 11.532147 29 C 9.419418 8.749927 3.760812 10.707150 10.112904 30 C 10.450088 9.974532 4.269019 11.774550 11.348910 31 C 11.799214 11.195618 5.702844 13.109791 12.561105 32 H 2.730338 3.847394 4.308751 3.954215 4.807948 33 H 4.129571 4.489627 3.619940 5.458294 5.741314 34 H 2.886437 4.124121 4.769257 4.158717 5.113075 35 H 4.558241 3.852411 4.094878 5.580395 5.004150 36 H 3.371900 3.011339 5.346891 4.154568 3.853848 37 H 4.539831 4.635411 4.297727 5.500931 5.579134 38 H 4.019239 2.902833 4.940678 5.075032 4.221752 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634769 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696373 4.807722 7.076366 4.381812 5.368632 43 H 7.572335 8.342224 2.208861 8.907804 9.588276 44 H 5.767004 4.884366 7.970777 6.329747 5.514294 45 H 9.243735 9.554891 2.738302 10.607395 10.889569 46 H 7.335649 6.621373 2.669119 8.596794 7.983868 47 H 11.243933 11.186324 4.651800 12.608711 12.560764 48 H 9.755729 8.829137 4.627757 10.990554 10.160938 21 22 23 24 25 21 C 0.000000 22 C 6.877802 0.000000 23 C 5.057561 8.841449 0.000000 24 C 7.794925 2.536577 9.798862 0.000000 25 C 2.090439 7.685003 5.602178 7.940317 0.000000 26 C 8.857008 3.024696 11.097468 1.399334 9.079447 27 C 7.922805 3.767704 9.755925 1.398602 7.708860 28 C 9.882702 4.405924 12.201027 2.419729 9.891840 29 C 9.052064 4.948738 10.989664 2.419707 8.645774 30 C 9.974003 5.208874 12.155766 2.794667 9.697372 31 C 11.198638 6.619077 13.430797 4.228509 10.770560 32 H 4.946476 4.216074 4.823763 5.691126 6.037480 33 H 3.196439 3.838684 6.118601 4.634732 3.873736 34 H 2.646112 4.602982 5.098844 6.028101 4.138329 35 H 6.405435 4.860633 5.737953 4.898931 6.527630 36 H 6.158866 5.777562 4.330561 6.398325 6.582418 37 H 7.007858 4.626074 5.936661 5.362739 7.594299 38 H 3.697733 5.684360 5.121584 5.621472 3.161266 39 H 4.699161 7.294521 3.367809 7.439050 4.285028 40 H 5.021385 8.493836 2.159851 9.967287 6.293853 41 H 5.777360 9.439229 2.140006 9.853111 5.529356 42 H 1.080589 6.935181 5.160599 8.175282 3.149344 43 H 7.616479 1.079278 9.812370 2.940953 8.493899 44 H 3.134861 8.510279 6.188788 8.512290 1.080665 45 H 9.031900 2.728240 11.339631 2.159879 9.482259 46 H 7.297626 4.030391 8.850702 2.142379 6.971113 47 H 10.747656 5.066262 13.191204 3.402144 10.819013 48 H 9.357753 5.889133 11.141960 3.402305 8.718891 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140785 8.073322 7.518212 8.387593 33 H 5.729850 4.912574 6.821075 6.148326 7.004250 34 H 7.064843 6.465828 8.276919 7.770518 8.591705 35 H 6.222855 4.700786 7.164999 5.885094 7.023196 36 H 7.680219 6.374591 8.740134 7.612999 8.713975 37 H 6.504144 5.571702 7.605254 6.821232 7.746634 38 H 6.953993 5.251465 7.800879 6.323419 7.529334 39 H 8.825434 7.036138 9.710171 8.110568 9.395169 40 H 11.131887 10.222906 12.367276 11.552750 12.563520 41 H 11.230166 9.506850 12.165144 10.587589 11.875878 42 H 9.166802 8.467185 10.273043 9.652149 10.496962 43 H 2.914289 4.308194 4.247705 5.307126 5.285072 44 H 9.651574 8.130382 10.352796 8.945504 10.031698 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.322998 3.266364 0.000000 34 H 9.955384 2.609242 1.777474 0.000000 35 H 8.269982 3.056907 4.252493 4.737690 0.000000 36 H 9.998130 2.499119 4.718426 4.534228 1.773728 37 H 9.061831 2.475840 4.855539 4.874940 1.772307 38 H 8.696748 4.038326 2.602121 3.469907 3.476139 39 H 10.547027 4.309727 4.531630 4.586279 3.548046 40 H 13.925679 4.478115 6.132917 4.635864 6.449555 41 H 13.025602 5.787432 6.596935 6.114252 5.568009 42 H 11.768150 4.909012 3.577176 2.545421 6.839464 43 H 6.624424 5.149969 4.681333 5.387648 5.914984 44 H 11.007180 6.968969 4.770272 5.190431 7.125858 45 H 4.580119 6.836554 5.939418 7.089135 6.680777 46 H 4.595369 5.573778 4.417080 5.955092 3.853252 47 H 2.673005 8.950168 7.712421 9.118755 8.180587 48 H 2.673250 8.046663 6.631766 8.289441 6.106340 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979966 4.813309 0.000000 39 H 3.160100 4.704805 2.417813 0.000000 40 H 4.958600 6.145965 6.051968 4.946065 0.000000 41 H 4.520977 6.285803 4.772439 2.497970 4.292602 42 H 6.427924 7.183843 4.527287 5.369722 4.667918 43 H 6.811893 5.585107 6.680000 8.355058 9.333327 44 H 7.265418 8.341870 3.684971 4.668816 7.108449 45 H 7.984089 6.705814 7.484109 9.328883 11.167668 46 H 5.551022 4.970143 4.332470 6.017770 9.468305 47 H 9.722216 8.513520 8.833331 10.767392 13.269057 48 H 7.862527 7.240409 6.401252 8.083089 11.894680 41 42 43 44 45 41 H 0.000000 42 H 6.243832 0.000000 43 H 10.483847 7.600770 0.000000 44 H 5.794012 4.164927 9.321569 0.000000 45 H 11.664745 9.218114 2.254613 10.136958 0.000000 46 H 8.489362 7.909314 4.778114 7.366463 4.288357 47 H 13.215247 11.089558 4.697721 11.287713 2.452660 48 H 10.532388 10.049470 6.327484 8.897847 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747186 0.0627369 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4858054604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2046 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3500 3073. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000563 -0.000002720 -0.000001943 2 9 0.000000405 -0.000002018 -0.000000371 3 9 -0.000000240 0.000001182 0.000000331 4 8 -0.000000273 0.000001324 0.000000542 5 7 0.000000057 -0.000000876 0.000002700 6 7 0.000000085 -0.000000206 -0.000001277 7 7 -0.000000269 0.000000315 0.000003329 8 7 0.000000018 -0.000000855 0.000004805 9 7 -0.000000446 0.000002048 -0.000000510 10 6 -0.000000011 0.000000056 0.000000189 11 6 0.000000109 -0.000000303 -0.000001406 12 6 0.000000167 -0.000001161 0.000001228 13 6 -0.000000074 0.000000379 0.000000197 14 6 -0.000000082 0.000000937 -0.000002448 15 6 0.000000256 -0.000000954 -0.000001488 16 6 0.000000103 -0.000000696 -0.000000065 17 6 -0.000000333 0.000001729 0.000000532 18 6 0.000000216 -0.000001059 -0.000001537 19 6 0.000000095 -0.000000445 -0.000000025 20 6 -0.000000420 0.000002016 0.000000566 21 6 0.000000235 -0.000001601 0.000003564 22 6 0.000000546 -0.000002441 -0.000001774 23 6 -0.000000167 0.000000929 0.000000266 24 6 0.000000147 -0.000000390 -0.000001300 25 6 -0.000000243 0.000000266 0.000004619 26 6 0.000000257 -0.000001130 -0.000001587 27 6 -0.000000187 0.000000978 -0.000000787 28 6 0.000000132 -0.000000533 -0.000001292 29 6 -0.000000367 0.000001633 -0.000000679 30 6 -0.000000215 0.000000860 -0.000000873 31 6 -0.000000000 0.000001639 -0.000000858 32 1 0.000000285 -0.000001173 -0.000001761 33 1 0.000000175 -0.000001243 0.000001268 34 1 0.000000370 -0.000002152 0.000000895 35 1 -0.000000253 0.000001783 -0.000002141 36 1 -0.000000161 0.000001362 -0.000002429 37 1 0.000000020 0.000000608 -0.000003556 38 1 -0.000000306 0.000001376 0.000001592 39 1 -0.000000507 0.000002564 0.000000713 40 1 0.000000250 -0.000001304 -0.000000244 41 1 -0.000000603 0.000003080 0.000000790 42 1 0.000000373 -0.000002599 0.000003253 43 1 0.000000692 -0.000003300 -0.000001991 44 1 -0.000000415 0.000001090 0.000005424 45 1 0.000000485 -0.000002213 -0.000001982 46 1 -0.000000267 0.000001572 -0.000000583 47 1 0.000000282 -0.000001081 -0.000001639 48 1 -0.000000485 0.000002729 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005424 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000044 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 99 DE= -1.96D-11 DEPred=-1.91D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00104 0.00299 0.00305 0.00350 0.00534 Eigenvalues --- 0.00698 0.01010 0.01274 0.01524 0.01594 Eigenvalues --- 0.01834 0.01854 0.02049 0.02118 0.02131 Eigenvalues --- 0.02174 0.02187 0.02201 0.02217 0.02222 Eigenvalues --- 0.02230 0.02237 0.02246 0.02266 0.02277 Eigenvalues --- 0.02300 0.02313 0.02314 0.02330 0.02510 Eigenvalues --- 0.02534 0.02704 0.02918 0.02948 0.03929 Eigenvalues --- 0.04939 0.05025 0.05430 0.05586 0.05683 Eigenvalues --- 0.05738 0.05870 0.06357 0.06674 0.07320 Eigenvalues --- 0.07556 0.08173 0.08475 0.09366 0.12449 Eigenvalues --- 0.14509 0.14775 0.15201 0.15984 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16019 Eigenvalues --- 0.16047 0.16094 0.16170 0.16699 0.16987 Eigenvalues --- 0.17811 0.19102 0.20670 0.21807 0.22026 Eigenvalues --- 0.22639 0.22847 0.23179 0.23926 0.24080 Eigenvalues --- 0.24140 0.24587 0.24859 0.24962 0.25044 Eigenvalues --- 0.25133 0.25877 0.26282 0.26783 0.27253 Eigenvalues --- 0.27878 0.28635 0.29558 0.29933 0.31414 Eigenvalues --- 0.32204 0.32552 0.33931 0.34568 0.34670 Eigenvalues --- 0.34748 0.34799 0.34966 0.34994 0.35147 Eigenvalues --- 0.35516 0.35538 0.35588 0.35628 0.35653 Eigenvalues --- 0.35701 0.35752 0.35819 0.35996 0.36224 Eigenvalues --- 0.36307 0.40719 0.42223 0.42732 0.42897 Eigenvalues --- 0.43087 0.43298 0.44814 0.45874 0.46376 Eigenvalues --- 0.46818 0.47110 0.47595 0.48044 0.48193 Eigenvalues --- 0.48393 0.49439 0.49832 0.50748 0.52313 Eigenvalues --- 0.53020 0.53561 0.55457 0.56440 0.61403 Eigenvalues --- 0.63414 0.66965 1.30064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.22353329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50220 0.49780 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 -0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 -0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 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0.00000 0.00449 D25 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D26 0.00675 0.00000 -0.00000 -0.00000 -0.00000 0.00675 D27 -3.14058 -0.00000 -0.00000 0.00000 0.00000 -3.14058 D28 -0.00711 -0.00000 0.00000 0.00000 0.00000 -0.00711 D29 3.13782 -0.00000 -0.00000 -0.00000 -0.00000 3.13782 D30 -0.91078 -0.00000 0.00000 0.00000 0.00000 -0.91077 D31 1.25731 0.00000 0.00000 0.00000 0.00000 1.25731 D32 -2.97767 -0.00000 0.00000 0.00000 0.00000 -2.97767 D33 -2.98016 0.00000 0.00000 0.00000 0.00000 -2.98016 D34 -0.81207 0.00000 0.00000 0.00000 0.00000 -0.81207 D35 1.23613 0.00000 0.00000 0.00000 0.00000 1.23613 D36 1.18263 0.00000 0.00000 0.00000 0.00000 1.18264 D37 -2.93246 0.00000 0.00000 0.00000 0.00000 -2.93246 D38 -0.88426 -0.00000 0.00000 0.00000 0.00000 -0.88426 D39 1.16944 0.00000 0.00000 0.00000 0.00000 1.16944 D40 -0.91659 0.00000 0.00000 -0.00000 0.00000 -0.91659 D41 -3.01852 0.00000 0.00000 0.00000 0.00000 -3.01852 D42 -3.06352 -0.00000 -0.00000 0.00000 0.00000 -3.06352 D43 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0.00000 0.00000 0.00162 D80 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D81 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D83 3.13258 0.00000 -0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 0.00000 -0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D86 -3.13368 0.00000 -0.00000 0.00000 0.00000 -3.13368 D87 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D88 0.00276 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D89 -3.03091 -0.00000 -0.00000 0.00000 -0.00000 -3.03092 D90 0.11139 -0.00000 -0.00000 0.00000 -0.00000 0.11139 D91 0.11603 -0.00000 -0.00000 0.00000 -0.00000 0.11603 D92 -3.02485 -0.00000 -0.00000 0.00000 -0.00000 -3.02485 D93 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D96 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14100 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.848713D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743857 2.565063 2 9 0 -3.543910 -1.092362 1.743322 3 9 0 -7.012272 -1.094042 -1.394624 4 8 0 -0.864938 0.257804 -1.278722 5 7 0 -2.114320 2.041053 0.697242 6 7 0 1.541049 -1.028294 0.241963 7 7 0 -1.823930 2.732763 -0.429257 8 7 0 -3.466182 3.759444 0.714446 9 7 0 8.629792 0.991854 -1.645782 10 6 0 -1.554003 -0.222514 -0.148064 11 6 0 -0.891259 -1.574438 0.258631 12 6 0 -1.417092 0.803482 1.000053 13 6 0 -3.033843 -0.459033 -0.479762 14 6 0 -0.807074 -2.534113 -0.932197 15 6 0 0.474434 -1.400012 0.874070 16 6 0 -3.958613 -0.880195 0.471257 17 6 0 -3.520157 -0.263914 -1.771320 18 6 0 2.646795 -0.984825 1.067097 19 6 0 -5.295201 -1.101227 0.199470 20 6 0 -4.854842 -0.472624 -2.096969 21 6 0 -3.095947 2.667850 1.360316 22 6 0 2.403126 -1.339594 2.362627 23 6 0 -5.719295 -0.887640 -1.100492 24 6 0 3.942749 -0.568977 0.499851 25 6 0 -2.662278 3.750470 -0.374561 26 6 0 5.123744 -0.629186 1.248023 27 6 0 4.000744 -0.101146 -0.816910 28 6 0 6.329856 -0.228386 0.701853 29 6 0 5.202451 0.301295 -1.373851 30 6 0 6.374293 0.240265 -0.614997 31 6 0 7.622232 0.655999 -1.185713 32 1 0 -1.536915 -2.014344 1.022454 33 1 0 -0.359586 1.030081 1.142976 34 1 0 -1.830281 0.414713 1.928973 35 1 0 -0.148695 -2.126465 -1.698751 36 1 0 -1.794600 -2.698542 -1.367331 37 1 0 -0.410381 -3.498523 -0.607857 38 1 0 -1.055015 1.212086 -1.357882 39 1 0 -2.820819 0.052998 -2.534429 40 1 0 -5.976132 -1.427329 0.975014 41 1 0 -5.224478 -0.319212 -3.103408 42 1 0 -3.498419 2.302334 2.294172 43 1 0 3.089272 -1.380438 3.194719 44 1 0 -2.688776 4.508198 -1.144616 45 1 0 5.108290 -0.998738 2.266740 46 1 0 3.087347 -0.056647 -1.396354 47 1 0 7.239447 -0.279404 1.288847 48 1 0 5.237929 0.664153 -2.394554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417488 0.000000 3 F 8.735695 4.677205 0.000000 4 O 4.623921 4.258238 6.295287 0.000000 5 N 5.099331 3.599487 6.180184 2.940301 0.000000 6 N 2.557119 5.302357 8.708734 3.123348 4.794777 7 N 5.968024 4.723348 6.518839 2.786877 1.353436 8 N 7.173879 4.960307 6.370185 4.795902 2.186479 9 N 9.346068 12.807381 15.782529 9.530134 11.046561 10 C 3.869308 2.879879 5.666231 1.408512 2.480370 11 C 2.834292 3.077866 6.358525 2.391915 3.841879 12 C 3.690906 2.944491 6.375039 2.407375 1.452379 13 C 5.021831 2.367145 4.131357 2.419988 2.912266 14 C 3.907866 4.089904 6.386872 2.813935 5.029524 15 C 1.747038 4.122782 7.828880 3.029321 4.309738 16 C 5.222602 1.354674 3.584979 3.732063 3.462106 17 C 6.261441 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228457 9.968429 4.402188 5.653401 19 C 6.520801 2.334647 2.342973 4.864077 4.498856 20 C 7.398283 4.104930 2.352436 4.137920 4.651521 21 C 5.973704 3.806122 6.089264 4.213104 1.340199 22 C 1.716439 5.984304 10.140363 5.146974 5.882992 23 C 7.482397 3.586292 1.341979 4.990851 4.980456 24 C 3.982000 7.607247 11.130014 5.192373 6.598432 25 C 7.103116 5.358706 6.590317 4.030715 2.090724 26 C 4.704288 8.694140 12.429101 6.560144 7.734539 27 C 4.972034 8.028642 11.072765 4.900711 6.653997 28 C 6.077262 9.966061 13.533550 7.478243 8.743825 29 C 6.288565 9.389243 12.294180 6.068290 7.800725 30 C 6.761106 10.281455 13.475471 7.269614 8.776181 31 C 8.190989 11.675562 14.740252 8.497015 10.013208 32 H 2.769558 2.323301 6.055473 3.302971 4.109185 33 H 3.307909 3.873642 7.430313 2.591605 2.073605 34 H 3.421691 2.289600 6.338428 3.353478 2.059811 35 H 4.373707 4.944160 6.947451 2.524711 5.193522 36 H 4.778745 3.913574 5.458871 3.100339 5.179618 37 H 3.806114 4.597462 7.070042 3.842743 5.940842 38 H 5.232155 4.595927 6.388152 0.976243 2.456186 39 H 6.478039 4.487078 4.492565 2.333285 3.859431 40 H 6.916141 2.572587 2.607652 5.834664 5.198118 41 H 8.356036 5.187761 2.591623 4.761094 5.448750 42 H 5.871217 3.439399 6.122887 4.886808 2.129362 43 H 2.452216 6.796223 11.098887 6.191226 6.709796 44 H 8.040929 6.359066 7.080976 4.627119 3.131972 45 H 4.434233 8.668524 12.661861 7.058941 7.991855 46 H 4.900542 7.409713 10.152758 3.966519 5.986721 47 H 6.776525 10.823504 14.525018 8.518337 9.655437 48 H 7.110699 9.865498 12.416060 6.217329 8.093863 6 7 8 9 10 6 N 0.000000 7 N 5.091087 0.000000 8 N 6.943920 2.249248 0.000000 9 N 7.608867 10.667287 12.631026 0.000000 10 C 3.221917 2.980872 4.500704 10.364726 0.000000 11 C 2.492925 4.460386 5.940394 10.043060 1.559592 12 C 3.560997 2.435276 3.608054 10.391141 1.545828 13 C 4.666325 3.413795 4.405518 11.811226 1.534891 14 C 3.026521 5.387665 7.027883 10.099312 2.552696 15 C 1.294373 4.905198 6.494144 8.864567 2.558479 16 C 5.506432 4.292000 4.672031 12.901720 2.568706 17 C 5.500308 3.695726 4.729625 12.215317 2.549987 18 C 1.380366 6.003909 7.746027 6.860264 4.438969 19 C 6.836771 5.210038 5.218873 14.201809 3.858688 20 C 6.832773 4.716163 5.267146 13.571426 3.841396 21 C 6.034395 2.196545 1.321286 12.220415 3.606523 22 C 2.310260 6.499747 7.947670 7.763657 4.817708 23 C 7.384752 5.360200 5.474112 14.481925 4.324253 24 C 2.458788 6.709644 8.583328 5.385936 5.545639 25 C 6.394110 1.319677 1.353617 11.693452 4.130882 26 C 3.742612 7.898490 9.660828 4.826412 6.834233 27 C 2.833886 6.489079 8.544248 4.828019 5.596186 28 C 4.876887 8.748260 10.576639 3.505721 7.929542 29 C 4.217170 7.494954 9.563732 3.506777 6.886698 30 C 5.069898 8.570759 10.535036 2.591270 7.955506 31 C 6.469613 9.701297 11.670257 1.157428 9.276411 32 H 3.324955 4.972410 6.095372 10.932458 2.140340 33 H 2.942981 2.741414 4.157403 9.412096 2.159262 34 H 4.036599 3.306757 3.916435 11.069105 2.190084 35 H 2.797783 5.294349 7.174480 9.316038 2.829231 36 H 4.062771 5.511798 6.988101 11.061849 2.770417 37 H 3.260722 6.392101 7.985267 10.147192 3.500217 38 H 3.783960 1.940627 4.073978 9.691588 1.941836 39 H 5.282371 3.550589 4.970858 11.523352 2.715781 40 H 7.563373 6.043105 5.768046 15.035094 4.718910 41 H 7.580677 5.294276 5.856880 13.992297 4.713364 42 H 6.379724 3.225871 2.149358 12.819286 4.014988 43 H 3.352576 7.361466 8.691611 7.730173 5.837379 44 H 7.103996 2.100444 2.149676 11.862792 4.965931 45 H 4.101927 8.321549 9.928317 5.627722 7.128812 46 H 2.453410 5.730334 7.871897 5.646261 4.809145 47 H 5.841964 9.704115 11.456558 3.487292 8.910259 48 H 4.845877 7.616521 9.747217 3.488952 7.208553 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531710 3.904517 3.077200 0.000000 15 C 1.508080 2.906738 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391767 3.825876 4.481559 17 C 3.570612 3.639055 1.393805 3.635759 4.923978 18 C 3.676831 4.440463 5.910912 4.280968 2.220089 19 C 4.429687 4.394153 2.446938 4.845318 5.816617 20 C 4.740552 4.799803 2.435483 4.689441 6.171572 21 C 4.906258 2.534603 3.628655 6.128212 5.434294 22 C 3.915983 4.587313 6.198000 4.752697 2.437069 23 C 5.062493 5.077512 2.789383 5.183542 6.521019 24 C 4.943356 5.555334 7.045890 5.336042 3.586066 25 C 5.647308 3.482068 4.227179 6.576377 6.158369 26 C 6.168683 6.700489 8.340289 6.599750 4.727589 27 C 5.221022 5.785555 7.051749 5.389595 4.120841 28 C 7.358859 7.821053 9.440778 7.676084 5.973972 29 C 6.581540 7.050245 8.319498 6.659504 5.504702 30 C 7.539537 7.976921 9.435059 7.705181 6.302077 31 C 8.918549 9.301006 10.737486 9.016335 7.717572 32 H 1.092618 2.820461 2.629912 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148502 2.583263 34 H 2.761979 1.088466 2.830900 4.234244 3.117332 35 H 2.165059 4.180546 3.548288 1.089608 2.745074 36 H 2.173335 4.243959 2.709042 1.091597 3.443627 37 H 2.164290 4.701711 4.017147 1.092084 2.717123 38 H 3.225624 2.420313 2.734866 3.778451 3.760835 39 H 3.764696 3.876369 2.128195 3.649036 4.958608 40 H 5.137196 5.075627 3.422139 5.619750 6.451414 41 H 5.626339 5.709205 3.420811 5.397537 7.033211 42 H 5.096084 2.872842 3.941533 6.406560 5.613164 43 H 4.950038 5.467484 7.200232 5.791710 3.496165 44 H 6.496047 4.465614 5.023394 7.292467 6.999138 45 H 6.352836 6.887169 8.609814 6.897979 4.855222 46 H 4.568585 5.174220 6.202502 4.638944 3.713054 47 H 8.297400 8.728786 10.425965 8.646575 6.869731 48 H 7.043978 7.472086 8.564473 6.993530 6.134784 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633053 6.826977 0.000000 19 C 1.381734 2.781346 7.990095 0.000000 20 C 2.750477 1.389601 8.157709 2.421299 0.000000 21 C 3.758090 4.310724 6.812276 4.515554 4.990902 22 C 6.652823 7.302868 1.365149 8.000019 8.562577 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907540 7.806807 1.474515 9.258144 9.173350 25 C 4.882515 4.336147 7.258627 5.549843 5.060488 26 C 9.118968 9.163344 2.508882 10.482208 10.525476 27 C 8.100472 7.582963 2.482649 9.404667 8.955330 28 C 10.311675 10.155816 3.777637 11.668598 11.532151 29 C 9.419418 8.749933 3.760812 10.707152 10.112912 30 C 10.450087 9.974538 4.269019 11.774550 11.348917 31 C 11.799213 11.195624 5.702844 13.109792 12.561113 32 H 2.730335 3.847391 4.308751 3.954212 4.807945 33 H 4.129571 4.489627 3.619935 5.458294 5.741314 34 H 2.886437 4.124121 4.769250 4.158717 5.113075 35 H 4.558245 3.852417 4.094878 5.580401 5.004157 36 H 3.371905 3.011339 5.346892 4.154574 3.853851 37 H 4.539833 4.635412 4.297729 5.500933 5.579136 38 H 4.019238 2.902832 4.940683 5.075031 4.221750 39 H 3.346577 1.082517 6.628942 3.863807 2.145902 40 H 2.150235 3.863638 8.634765 1.082349 3.406734 41 H 3.833451 2.163846 8.932698 3.394930 1.083091 42 H 3.696388 4.807736 7.076354 4.381830 5.368649 43 H 7.572329 8.342224 2.208861 8.907797 9.588275 44 H 5.767002 4.884364 7.970778 6.329745 5.514291 45 H 9.243730 9.554893 2.738302 10.607391 10.889571 46 H 7.335650 6.621379 2.669119 8.596796 7.983875 47 H 11.243930 11.186328 4.651800 12.608708 12.560768 48 H 9.755730 8.829145 4.627757 10.990557 10.160947 21 22 23 24 25 21 C 0.000000 22 C 6.877793 0.000000 23 C 5.057573 8.841447 0.000000 24 C 7.794914 2.536577 9.798864 0.000000 25 C 2.090439 7.685003 5.602178 7.940315 0.000000 26 C 8.856995 3.024695 11.097468 1.399334 9.079444 27 C 7.922794 3.767704 9.755929 1.398602 7.708858 28 C 9.882688 4.405924 12.201029 2.419729 9.891837 29 C 9.052053 4.948738 10.989669 2.419707 8.645771 30 C 9.973990 5.208874 12.155770 2.794667 9.697369 31 C 11.198624 6.619077 13.430802 4.228509 10.770556 32 H 4.946480 4.216074 4.823760 5.691126 6.037481 33 H 3.196435 3.838682 6.118601 4.634725 3.873736 34 H 2.646111 4.602976 5.098844 6.028093 4.138329 35 H 6.405439 4.860633 5.737960 4.898932 6.527630 36 H 6.158874 5.777562 4.330566 6.398327 6.582417 37 H 7.007862 4.626076 5.936663 5.362742 7.594299 38 H 3.697736 5.684365 5.121582 5.621477 3.161267 39 H 4.699169 7.294524 3.367809 7.439056 4.285028 40 H 5.021396 8.493829 2.159851 9.967284 6.293853 41 H 5.777371 9.439230 2.140006 9.853117 5.529357 42 H 1.080589 6.935168 5.160617 8.175267 3.149344 43 H 7.616469 1.079278 9.812366 2.940953 8.493899 44 H 3.134861 8.510281 6.188785 8.512291 1.080665 45 H 9.031887 2.728240 11.339629 2.159879 9.482257 46 H 7.297618 4.030391 8.850708 2.142379 6.971111 47 H 10.747641 5.066262 13.191205 3.402144 10.819010 48 H 9.357742 5.889132 11.141966 3.402305 8.718888 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433843 32 H 6.806902 6.140786 8.073322 7.518212 8.387593 33 H 5.729843 4.912565 6.821067 6.148317 7.004241 34 H 7.064834 6.465820 8.276910 7.770510 8.591696 35 H 6.222856 4.700788 7.165001 5.885095 7.023198 36 H 7.680220 6.374593 8.740136 7.613001 8.713977 37 H 6.504147 5.571705 7.605257 6.821236 7.746637 38 H 6.953998 5.251469 7.800884 6.323423 7.529338 39 H 8.825440 7.036146 9.710178 8.110577 9.395178 40 H 11.131883 10.222906 12.367273 11.552750 12.563519 41 H 11.230171 9.506858 12.165151 10.587599 11.875887 42 H 9.166783 8.467171 10.273023 9.652133 10.496944 43 H 2.914289 4.308194 4.247704 5.307126 5.285071 44 H 9.651575 8.130383 10.352797 8.945504 10.031698 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322989 3.266366 0.000000 34 H 9.955375 2.609244 1.777474 0.000000 35 H 8.269984 3.056907 4.252490 4.737689 0.000000 36 H 9.998132 2.499119 4.718424 4.534230 1.773728 37 H 9.061835 2.475840 4.855538 4.874940 1.772307 38 H 8.696752 4.038326 2.602122 3.469907 3.476138 39 H 10.547036 4.309724 4.531630 4.586279 3.548050 40 H 13.925678 4.478112 6.132917 4.635864 6.449561 41 H 13.025612 5.787428 6.596935 6.114252 5.568016 42 H 11.768131 4.909019 3.577171 2.545420 6.839469 43 H 6.624424 5.149969 4.681332 5.387642 5.914984 44 H 11.007180 6.968969 4.770273 5.190431 7.125857 45 H 4.580119 6.836553 5.939412 7.089126 6.680778 46 H 4.595369 5.573779 4.417071 5.955085 3.853254 47 H 2.673005 8.950168 7.712414 9.118746 8.180588 48 H 2.673250 8.046664 6.631756 8.289433 6.106342 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979961 4.813308 0.000000 39 H 3.160097 4.704805 2.417812 0.000000 40 H 4.958606 6.145967 6.051967 4.946065 0.000000 41 H 4.520978 6.285804 4.772437 2.497970 4.292602 42 H 6.427936 7.183849 4.527290 5.369734 4.667936 43 H 6.811894 5.585109 6.680006 8.355061 9.333319 44 H 7.265415 8.341869 3.684971 4.668815 7.108447 45 H 7.984090 6.705816 7.484114 9.328888 11.167662 46 H 5.551023 4.970145 4.332474 6.017779 9.468306 47 H 9.722217 8.513524 8.833336 10.767399 13.269053 48 H 7.862529 7.240412 6.401255 8.083099 11.894682 41 42 43 44 45 41 H 0.000000 42 H 6.243849 0.000000 43 H 10.483847 7.600754 0.000000 44 H 5.794009 4.164927 9.321572 0.000000 45 H 11.664748 9.218095 2.254612 10.136959 0.000000 46 H 8.489371 7.909303 4.778114 7.366463 4.288357 47 H 13.215254 11.089536 4.697720 11.287714 2.452660 48 H 10.532400 10.049455 6.327484 8.897847 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747186 0.0627369 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4858018974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2524 976. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2145 1064. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000577 -0.000002723 -0.000001890 2 9 0.000000379 -0.000002030 -0.000000352 3 9 -0.000000232 0.000001184 0.000000314 4 8 -0.000000256 0.000001294 0.000000534 5 7 0.000000071 -0.000000866 0.000002733 6 7 0.000000083 -0.000000230 -0.000001304 7 7 -0.000000166 0.000000416 0.000003386 8 7 -0.000000008 -0.000000982 0.000004781 9 7 -0.000000329 0.000002084 -0.000000590 10 6 -0.000000020 0.000000084 0.000000161 11 6 0.000000121 -0.000000360 -0.000001400 12 6 0.000000175 -0.000001156 0.000001231 13 6 -0.000000085 0.000000358 0.000000204 14 6 -0.000000091 0.000000934 -0.000002450 15 6 0.000000239 -0.000000914 -0.000001512 16 6 0.000000140 -0.000000672 -0.000000066 17 6 -0.000000357 0.000001724 0.000000492 18 6 0.000000277 -0.000001044 -0.000001450 19 6 0.000000067 -0.000000452 -0.000000039 20 6 -0.000000382 0.000002021 0.000000555 21 6 0.000000105 -0.000001557 0.000003516 22 6 0.000000520 -0.000002448 -0.000001832 23 6 -0.000000182 0.000000918 0.000000308 24 6 0.000000120 -0.000000395 -0.000001281 25 6 -0.000000223 0.000000283 0.000004618 26 6 0.000000287 -0.000001135 -0.000001594 27 6 -0.000000143 0.000001013 -0.000000834 28 6 0.000000142 -0.000000484 -0.000001475 29 6 -0.000000217 0.000001636 -0.000000580 30 6 -0.000000091 0.000000900 -0.000000944 31 6 -0.000000414 0.000001506 -0.000000638 32 1 0.000000292 -0.000001171 -0.000001741 33 1 0.000000199 -0.000001257 0.000001260 34 1 0.000000364 -0.000002142 0.000000897 35 1 -0.000000250 0.000001784 -0.000002145 36 1 -0.000000162 0.000001366 -0.000002423 37 1 0.000000018 0.000000609 -0.000003555 38 1 -0.000000323 0.000001392 0.000001595 39 1 -0.000000500 0.000002572 0.000000714 40 1 0.000000256 -0.000001302 -0.000000234 41 1 -0.000000604 0.000003078 0.000000788 42 1 0.000000365 -0.000002611 0.000003236 43 1 0.000000685 -0.000003304 -0.000002001 44 1 -0.000000408 0.000001095 0.000005441 45 1 0.000000491 -0.000002225 -0.000001979 46 1 -0.000000277 0.000001581 -0.000000587 47 1 0.000000259 -0.000001100 -0.000001632 48 1 -0.000000510 0.000002727 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005441 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000023 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 100 DE= -5.00D-12 DEPred=-4.85D-12 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00118 0.00268 0.00307 0.00369 0.00541 Eigenvalues --- 0.00679 0.01010 0.01296 0.01529 0.01591 Eigenvalues --- 0.01835 0.01838 0.02048 0.02117 0.02129 Eigenvalues --- 0.02174 0.02187 0.02200 0.02217 0.02222 Eigenvalues --- 0.02229 0.02237 0.02245 0.02266 0.02277 Eigenvalues --- 0.02296 0.02306 0.02313 0.02330 0.02516 Eigenvalues --- 0.02534 0.02661 0.02916 0.02974 0.03918 Eigenvalues --- 0.04930 0.05041 0.05425 0.05584 0.05683 Eigenvalues --- 0.05726 0.05879 0.06372 0.06678 0.07322 Eigenvalues --- 0.07546 0.08115 0.08501 0.09367 0.12506 Eigenvalues --- 0.14367 0.14813 0.15283 0.15977 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16017 Eigenvalues --- 0.16045 0.16091 0.16164 0.16699 0.16946 Eigenvalues --- 0.17805 0.19206 0.20691 0.21844 0.22049 Eigenvalues --- 0.22648 0.22868 0.23088 0.23859 0.24101 Eigenvalues --- 0.24138 0.24577 0.24849 0.24951 0.25049 Eigenvalues --- 0.25146 0.25869 0.26253 0.26792 0.27293 Eigenvalues --- 0.27817 0.28660 0.29555 0.29914 0.31429 Eigenvalues --- 0.32206 0.32572 0.33950 0.34567 0.34676 Eigenvalues --- 0.34729 0.34799 0.34926 0.34976 0.35148 Eigenvalues --- 0.35516 0.35540 0.35601 0.35626 0.35646 Eigenvalues --- 0.35699 0.35750 0.35820 0.35986 0.36221 Eigenvalues --- 0.36329 0.40569 0.42238 0.42787 0.42871 Eigenvalues --- 0.43175 0.43309 0.44821 0.45870 0.46401 Eigenvalues --- 0.46800 0.47112 0.47577 0.48055 0.48173 Eigenvalues --- 0.48417 0.49480 0.49823 0.50684 0.52289 Eigenvalues --- 0.53046 0.53596 0.55392 0.56420 0.61329 Eigenvalues --- 0.63425 0.67039 1.29874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.23839707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.18021577D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 -0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 -0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 -0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 -0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 0.00000 0.00000 1.94247 A26 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 0.00000 0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 -0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 0.00000 0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 -0.00000 0.00000 0.00000 0.00000 2.16126 A42 2.13087 -0.00000 0.00000 -0.00000 -0.00000 2.13087 A43 2.05873 -0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A46 2.07484 -0.00000 0.00000 -0.00000 -0.00000 2.07484 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 0.00000 -0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 0.00000 0.00000 2.12558 A51 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A55 2.14383 -0.00000 0.00000 -0.00000 -0.00000 2.14383 A56 2.21121 0.00000 0.00000 0.00000 0.00000 2.21122 A57 1.92338 0.00000 0.00000 0.00000 0.00000 1.92338 A58 2.11000 -0.00000 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-3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.014901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743843 2.565064 2 9 0 -3.543916 -1.092373 1.743314 3 9 0 -7.012263 -1.094043 -1.394650 4 8 0 -0.864934 0.257826 -1.278707 5 7 0 -2.114335 2.041053 0.697267 6 7 0 1.541053 -1.028288 0.241962 7 7 0 -1.823940 2.732778 -0.429221 8 7 0 -3.466221 3.759424 0.714471 9 7 0 8.629805 0.991809 -1.645805 10 6 0 -1.554003 -0.222504 -0.148056 11 6 0 -0.891255 -1.574429 0.258630 12 6 0 -1.417100 0.803483 1.000070 13 6 0 -3.033841 -0.459025 -0.479763 14 6 0 -0.807069 -2.534097 -0.932202 15 6 0 0.474437 -1.400002 0.874069 16 6 0 -3.958614 -0.880198 0.471248 17 6 0 -3.520148 -0.263900 -1.771322 18 6 0 2.646800 -0.984818 1.067096 19 6 0 -5.295199 -1.101233 0.199452 20 6 0 -4.854831 -0.472611 -2.096980 21 6 0 -3.095981 2.667829 1.360334 22 6 0 2.403129 -1.339583 2.362627 23 6 0 -5.719288 -0.887639 -1.100510 24 6 0 3.942755 -0.568978 0.499847 25 6 0 -2.662302 3.750473 -0.374526 26 6 0 5.123741 -0.629132 1.248037 27 6 0 4.000760 -0.101210 -0.816936 28 6 0 6.329855 -0.228343 0.701862 29 6 0 5.202469 0.301220 -1.373882 30 6 0 6.374302 0.240242 -0.615011 31 6 0 7.622243 0.655964 -1.185732 32 1 0 -1.536910 -2.014339 1.022451 33 1 0 -0.359596 1.030087 1.142997 34 1 0 -1.830290 0.414705 1.928986 35 1 0 -0.148694 -2.126443 -1.698756 36 1 0 -1.794595 -2.698528 -1.367335 37 1 0 -0.410371 -3.498508 -0.607868 38 1 0 -1.055016 1.212109 -1.357861 39 1 0 -2.820808 0.053021 -2.534426 40 1 0 -5.976133 -1.427343 0.974991 41 1 0 -5.224463 -0.319194 -3.103419 42 1 0 -3.498460 2.302297 2.294180 43 1 0 3.089275 -1.380430 3.194718 44 1 0 -2.688799 4.508210 -1.144572 45 1 0 5.108281 -0.998629 2.266774 46 1 0 3.087370 -0.056751 -1.396394 47 1 0 7.239439 -0.279319 1.288871 48 1 0 5.237955 0.664027 -2.394603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417495 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623912 4.258238 6.295287 0.000000 5 N 5.099321 3.599482 6.180181 2.940301 0.000000 6 N 2.557119 5.302366 8.708733 3.123348 4.794791 7 N 5.968012 4.723347 6.518843 2.786881 1.353436 8 N 7.173872 4.960291 6.370161 4.795898 2.186479 9 N 9.346069 12.807397 15.782526 9.530139 11.046603 10 C 3.869303 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077868 6.358525 2.391915 3.841878 12 C 3.690897 2.944491 6.375040 2.407375 1.452379 13 C 5.021831 2.367145 4.131357 2.419988 2.912264 14 C 3.907870 4.089901 6.386865 2.813939 5.029524 15 C 1.747039 4.122789 7.828881 3.029316 4.309740 16 C 5.222606 1.354675 3.584979 3.732063 3.462103 17 C 6.261440 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228467 9.968431 4.402185 5.653412 19 C 6.520806 2.334647 2.342973 4.864077 4.498853 20 C 7.398283 4.104930 2.352436 4.137920 4.651520 21 C 5.973697 3.806105 6.089243 4.213100 1.340199 22 C 1.716439 5.984314 10.140366 5.146967 5.882992 23 C 7.482401 3.586292 1.341978 4.990851 4.980454 24 C 3.982001 7.607259 11.130014 5.192373 6.598452 25 C 7.103106 5.358698 6.590307 4.030714 2.090724 26 C 4.704289 8.694146 12.429100 6.560134 7.734531 27 C 4.972035 8.028663 11.072766 4.900727 6.654058 28 C 6.077263 9.966069 13.533547 7.478235 8.743828 29 C 6.288566 9.389263 12.294180 6.068305 7.800788 30 C 6.761107 10.281469 13.475469 7.269618 8.776215 31 C 8.190990 11.675577 14.740249 8.497019 10.013247 32 H 2.769559 2.323303 6.055478 3.302971 4.109181 33 H 3.307898 3.873643 7.430313 2.591602 2.073605 34 H 3.421683 2.289601 6.338432 3.353478 2.059810 35 H 4.373712 4.944156 6.947439 2.524714 5.193524 36 H 4.778748 3.913565 5.458862 3.100347 5.179618 37 H 3.806122 4.597461 7.070038 3.842746 5.940841 38 H 5.232145 4.595926 6.388151 0.976243 2.456187 39 H 6.478035 4.487078 4.492564 2.333285 3.859432 40 H 6.916149 2.572587 2.607653 5.834664 5.198113 41 H 8.356036 5.187761 2.591623 4.761094 5.448750 42 H 5.871213 3.439375 6.122859 4.886802 2.129362 43 H 2.452215 6.796233 11.098891 6.191219 6.709796 44 H 8.040918 6.359059 7.080968 4.627119 3.131971 45 H 4.434234 8.668524 12.661860 7.058924 7.991820 46 H 4.900544 7.409739 10.152761 3.966550 5.986813 47 H 6.776526 10.823508 14.525015 8.518324 9.655424 48 H 7.110701 9.865523 12.416060 6.217353 8.093950 6 7 8 9 10 6 N 0.000000 7 N 5.091099 0.000000 8 N 6.943936 2.249249 0.000000 9 N 7.608866 10.667325 12.631090 0.000000 10 C 3.221921 2.980874 4.500698 10.364736 0.000000 11 C 2.492925 4.460389 5.940389 10.043059 1.559592 12 C 3.561009 2.435276 3.608053 10.391170 1.545828 13 C 4.666327 3.413799 4.405503 11.811232 1.534891 14 C 3.026516 5.387670 7.027875 10.099298 2.552696 15 C 1.294373 4.905199 6.494147 8.864567 2.558479 16 C 5.506436 4.292001 4.672012 12.901729 2.568706 17 C 5.500306 3.695732 4.729609 12.215315 2.549987 18 C 1.380366 6.003915 7.746044 6.860265 4.438971 19 C 6.836774 5.210040 5.218850 14.201814 3.858688 20 C 6.832771 4.716168 5.267126 13.571421 3.841395 21 C 6.034411 2.196545 1.321286 12.220473 3.606516 22 C 2.310259 6.499742 7.947676 7.763658 4.817706 23 C 7.384752 5.360203 5.474089 14.481924 4.324253 24 C 2.458788 6.709659 8.583359 5.385936 5.545644 25 C 6.394124 1.319677 1.353617 11.693505 4.130880 26 C 3.742614 7.898475 9.660826 4.826412 6.834229 27 C 2.833883 6.489140 8.544326 4.828019 5.596205 28 C 4.876888 8.748255 10.576651 3.505720 7.929541 29 C 4.217168 7.495017 9.563816 3.506777 6.886716 30 C 5.069898 8.570789 10.535087 2.591270 7.955514 31 C 6.469612 9.701332 11.670316 1.157428 9.276420 32 H 3.324954 4.972410 6.095362 10.932457 2.140340 33 H 2.942998 2.741410 4.157407 9.412131 2.159262 34 H 4.036612 3.306757 3.916435 11.069135 2.190085 35 H 2.797780 5.294355 7.174474 9.316025 2.829231 36 H 4.062768 5.511806 6.988089 11.061837 2.770418 37 H 3.260714 6.392105 7.985259 10.147169 3.500217 38 H 3.783965 1.940631 4.073976 9.691605 1.941836 39 H 5.282366 3.550596 4.970846 11.523346 2.715782 40 H 7.563377 6.043106 5.768022 15.035102 4.718909 41 H 7.580673 5.294282 5.856861 13.992287 4.713363 42 H 6.379741 3.225871 2.149358 12.819347 4.014978 43 H 3.352576 7.361460 8.691620 7.730177 5.837377 44 H 7.104009 2.100444 2.149675 11.862846 4.965930 45 H 4.101933 8.321506 9.928283 5.627721 7.128801 46 H 2.453403 5.730433 7.872007 5.646261 4.809175 47 H 5.841966 9.704092 11.456550 3.487292 8.910253 48 H 4.845873 7.616614 9.747333 3.488952 7.208578 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529364 0.000000 14 C 1.531709 3.904517 3.077196 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391766 3.825871 4.481563 17 C 3.570612 3.639056 1.393806 3.635756 4.923976 18 C 3.676832 4.440473 5.910914 4.280966 2.220089 19 C 4.429688 4.394153 2.446938 4.845312 5.816621 20 C 4.740551 4.799804 2.435483 4.689435 6.171571 21 C 4.906252 2.534603 3.628640 6.128203 5.434297 22 C 3.915983 4.587314 6.198000 4.752698 2.437069 23 C 5.062493 5.077513 2.789384 5.183536 6.521020 24 C 4.943356 5.555350 7.045893 5.336037 3.586066 25 C 5.647307 3.482067 4.227173 6.576376 6.158370 26 C 6.168686 6.700484 8.340286 6.599761 4.727591 27 C 5.221018 5.785602 7.051761 5.389569 4.120839 28 C 7.358861 7.821056 9.440776 7.676090 5.973973 29 C 6.581537 7.050292 8.319508 6.659478 5.504700 30 C 7.539536 7.976947 9.435063 7.705171 6.302076 31 C 8.918548 9.301034 10.737491 9.016323 7.717571 32 H 1.092618 2.820457 2.629915 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148505 2.583267 34 H 2.761978 1.088466 2.830902 4.234243 3.117335 35 H 2.165059 4.180548 3.548281 1.089608 2.745076 36 H 2.173335 4.243959 2.709038 1.091597 3.443627 37 H 2.164290 4.701711 4.017145 1.092084 2.717122 38 H 3.225624 2.420313 2.734866 3.778455 3.760833 39 H 3.764695 3.876371 2.128195 3.649034 4.958605 40 H 5.137197 5.075627 3.422139 5.619744 6.451418 41 H 5.626338 5.709206 3.420811 5.397532 7.033209 42 H 5.096075 2.872842 3.941513 6.406546 5.613167 43 H 4.950037 5.467484 7.200232 5.791711 3.496165 44 H 6.496047 4.465614 5.023390 7.292469 6.999139 45 H 6.352843 6.887143 8.609807 6.898005 4.855227 46 H 4.568579 5.174292 6.202520 4.638898 3.713051 47 H 8.297403 8.728777 10.425960 8.646588 6.869733 48 H 7.043972 7.472149 8.564488 6.993492 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633059 6.826975 0.000000 19 C 1.381734 2.781346 7.990100 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758072 4.310709 6.812294 4.515533 4.990885 22 C 6.652828 7.302865 1.365149 8.000025 8.562576 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907547 7.806805 1.474515 9.258149 9.173348 25 C 4.882507 4.336142 7.258638 5.549834 5.060481 26 C 9.118969 9.163337 2.508882 10.482210 10.525470 27 C 8.100486 7.582967 2.482649 9.404677 8.955330 28 C 10.311677 10.155809 3.777638 11.668600 11.532145 29 C 9.419431 8.749935 3.760813 10.707161 10.112911 30 C 10.450095 9.974536 4.269020 11.774556 11.348912 31 C 11.799221 11.195622 5.702845 13.109797 12.561108 32 H 2.730339 3.847394 4.308751 3.954216 4.807949 33 H 4.129572 4.489626 3.619947 5.458295 5.741314 34 H 2.886440 4.124124 4.769261 4.158720 5.113079 35 H 4.558238 3.852407 4.094878 5.580391 5.004145 36 H 3.371897 3.011338 5.346891 4.154564 3.853846 37 H 4.539830 4.635410 4.297724 5.500930 5.579132 38 H 4.019237 2.902831 4.940682 5.075029 4.221749 39 H 3.346577 1.082517 6.628937 3.863807 2.145902 40 H 2.150235 3.863638 8.634772 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696362 4.807717 7.076375 4.381800 5.368625 43 H 7.572335 8.342222 2.208861 8.907804 9.588275 44 H 5.766996 4.884361 7.970787 6.329737 5.514286 45 H 9.243728 9.554885 2.738303 10.607390 10.889565 46 H 7.335669 6.621388 2.669118 8.596809 7.983878 47 H 11.243929 11.186319 4.651800 12.608708 12.560760 48 H 9.755747 8.829150 4.627757 10.990568 10.160947 21 22 23 24 25 21 C 0.000000 22 C 6.877801 0.000000 23 C 5.057552 8.841449 0.000000 24 C 7.794944 2.536578 9.798865 0.000000 25 C 2.090439 7.685003 5.602169 7.940338 0.000000 26 C 8.856996 3.024695 11.097467 1.399334 9.079434 27 C 7.922866 3.767706 9.755932 1.398602 7.708929 28 C 9.882701 4.405924 12.201027 2.419729 9.891839 29 C 9.052129 4.948740 10.989672 2.419707 8.645848 30 C 9.974037 5.208876 12.155770 2.794668 9.697411 31 C 11.198677 6.619079 13.430801 4.228510 10.770604 32 H 4.946470 4.216074 4.823764 5.691126 6.037476 33 H 3.196441 3.838682 6.118602 4.634746 3.873737 34 H 2.646111 4.602978 5.098847 6.028110 4.138328 35 H 6.405433 4.860636 5.737948 4.898929 6.527631 36 H 6.158861 5.777563 4.330558 6.398323 6.582416 37 H 7.007854 4.626076 5.936659 5.362731 7.594298 38 H 3.697734 5.684358 5.121581 5.621482 3.161267 39 H 4.699159 7.294518 3.367809 7.439051 4.285026 40 H 5.021374 8.493838 2.159851 9.967291 6.293842 41 H 5.777355 9.439227 2.140006 9.853111 5.529350 42 H 1.080589 6.935180 5.160589 8.175299 3.149344 43 H 7.616479 1.079278 9.812370 2.940954 8.493899 44 H 3.134861 8.510279 6.188778 8.512312 1.080665 45 H 9.031857 2.728237 11.339627 2.159880 9.482215 46 H 7.297719 4.030394 8.850714 2.142379 6.971220 47 H 10.747636 5.066261 13.191201 3.402144 10.818992 48 H 9.357844 5.889136 11.141970 3.402306 8.718998 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140782 8.073324 7.518208 8.387592 33 H 5.729836 4.912624 6.821070 6.148373 7.004272 34 H 7.064830 6.465864 8.276914 7.770554 8.591722 35 H 6.222869 4.700760 7.165008 5.885068 7.023188 36 H 7.680231 6.374570 8.740141 7.612978 8.713968 37 H 6.504160 5.571662 7.605263 6.821194 7.746618 38 H 6.953985 5.251503 7.800877 6.323456 7.529351 39 H 8.825430 7.036146 9.710168 8.110576 9.395172 40 H 11.131887 10.222917 12.367277 11.552761 12.563527 41 H 11.230163 9.506854 12.165142 10.587593 11.875879 42 H 9.166790 8.467242 10.273042 9.652210 10.496994 43 H 2.914286 4.308199 4.247705 5.307131 5.285075 44 H 9.651562 8.130455 10.352796 8.945583 10.031739 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323022 3.266363 0.000000 34 H 9.955403 2.609240 1.777474 0.000000 35 H 8.269972 3.056907 4.252496 4.737690 0.000000 36 H 9.998121 2.499119 4.718427 4.534228 1.773728 37 H 9.061813 2.475841 4.855540 4.874939 1.772307 38 H 8.696767 4.038326 2.602120 3.469908 3.476141 39 H 10.547030 4.309727 4.531629 4.586282 3.548042 40 H 13.925686 4.478116 6.132917 4.635867 6.449552 41 H 13.025602 5.787432 6.596934 6.114255 5.568004 42 H 11.768188 4.909004 3.577179 2.545420 6.839460 43 H 6.624427 5.149968 4.681331 5.387644 5.914987 44 H 11.007229 6.968966 4.770272 5.190431 7.125859 45 H 4.580118 6.836561 5.939380 7.089102 6.680806 46 H 4.595369 5.573772 4.417159 5.955149 3.853201 47 H 2.673005 8.950172 7.712403 9.118739 8.180604 48 H 2.673250 8.046658 6.631831 8.289491 6.106301 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979968 4.813311 0.000000 39 H 3.160101 4.704804 2.417811 0.000000 40 H 4.958595 6.145964 6.051966 4.946065 0.000000 41 H 4.520975 6.285800 4.772436 2.497970 4.292602 42 H 6.427915 7.183836 4.527287 5.369719 4.667905 43 H 6.811894 5.585109 6.679998 8.355056 9.333328 44 H 7.265417 8.341871 3.684972 4.668814 7.108438 45 H 7.984115 6.705854 7.484087 9.328876 11.167664 46 H 5.550983 4.970076 4.332534 6.017785 9.468320 47 H 9.722230 8.513542 8.833319 10.767387 13.269055 48 H 7.862494 7.240353 6.401306 8.083102 11.894695 41 42 43 44 45 41 H 0.000000 42 H 6.243827 0.000000 43 H 10.483844 7.600770 0.000000 44 H 5.794005 4.164927 9.321570 0.000000 45 H 11.664741 9.218072 2.254603 10.136913 0.000000 46 H 8.489369 7.909399 4.778121 7.366574 4.288357 47 H 13.215243 11.089538 4.697718 11.287692 2.452659 48 H 10.532394 10.049555 6.327490 8.897963 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747190 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4855131628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2596. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2596. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2895 1269. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000438 -0.000002687 -0.000002114 2 9 0.000000367 -0.000001977 -0.000000529 3 9 -0.000000273 0.000001174 0.000000334 4 8 -0.000000314 0.000001295 0.000000468 5 7 0.000000114 -0.000000872 0.000002529 6 7 0.000000164 -0.000000174 -0.000001176 7 7 -0.000000408 0.000000378 0.000003447 8 7 -0.000000001 -0.000000625 0.000004602 9 7 -0.000000359 0.000002097 -0.000000577 10 6 0.000000081 0.000000050 0.000000308 11 6 0.000000216 -0.000000267 -0.000001333 12 6 0.000000135 -0.000001026 0.000001177 13 6 -0.000000048 0.000000415 0.000000037 14 6 -0.000000051 0.000000902 -0.000002476 15 6 0.000000202 -0.000001058 -0.000001363 16 6 0.000000137 -0.000000797 0.000000372 17 6 -0.000000394 0.000001759 0.000000439 18 6 0.000000180 -0.000001079 -0.000001702 19 6 0.000000040 -0.000000431 -0.000000059 20 6 -0.000000487 0.000001987 0.000000612 21 6 0.000000361 -0.000001902 0.000003674 22 6 0.000000614 -0.000002399 -0.000001752 23 6 -0.000000053 0.000000982 0.000000126 24 6 0.000000126 -0.000000397 -0.000001335 25 6 -0.000000138 0.000000198 0.000004605 26 6 0.000000273 -0.000001151 -0.000001640 27 6 -0.000000186 0.000001024 -0.000000732 28 6 0.000000128 -0.000000578 -0.000001302 29 6 -0.000000359 0.000001665 -0.000000610 30 6 -0.000000144 0.000000904 -0.000000967 31 6 -0.000000193 0.000001556 -0.000000723 32 1 0.000000277 -0.000001181 -0.000001772 33 1 0.000000129 -0.000001236 0.000001293 34 1 0.000000337 -0.000002230 0.000000917 35 1 -0.000000257 0.000001796 -0.000002138 36 1 -0.000000191 0.000001361 -0.000002444 37 1 0.000000009 0.000000622 -0.000003548 38 1 -0.000000263 0.000001408 0.000001635 39 1 -0.000000485 0.000002544 0.000000739 40 1 0.000000249 -0.000001306 -0.000000234 41 1 -0.000000593 0.000003069 0.000000825 42 1 0.000000286 -0.000002612 0.000003352 43 1 0.000000743 -0.000003284 -0.000001953 44 1 -0.000000415 0.000001102 0.000005420 45 1 0.000000480 -0.000002285 -0.000001980 46 1 -0.000000256 0.000001617 -0.000000558 47 1 0.000000282 -0.000001126 -0.000001662 48 1 -0.000000497 0.000002774 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005420 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000060 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 101 DE= 3.50D-11 DEPred=-1.01D-11 R=-3.45D+00 Trust test=-3.45D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 -1 Eigenvalues --- 0.00131 0.00285 0.00309 0.00397 0.00533 Eigenvalues --- 0.00681 0.01012 0.01267 0.01525 0.01591 Eigenvalues --- 0.01827 0.01844 0.02048 0.02117 0.02130 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02221 Eigenvalues --- 0.02230 0.02237 0.02246 0.02266 0.02277 Eigenvalues --- 0.02294 0.02305 0.02313 0.02330 0.02515 Eigenvalues --- 0.02533 0.02658 0.02916 0.02953 0.03923 Eigenvalues --- 0.04933 0.05029 0.05420 0.05584 0.05683 Eigenvalues --- 0.05721 0.05889 0.06361 0.06668 0.07320 Eigenvalues --- 0.07536 0.08144 0.08459 0.09368 0.12463 Eigenvalues --- 0.14398 0.14787 0.15306 0.15981 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16018 Eigenvalues --- 0.16047 0.16091 0.16170 0.16712 0.16969 Eigenvalues --- 0.17734 0.19234 0.20778 0.21839 0.22059 Eigenvalues --- 0.22641 0.22877 0.23105 0.23841 0.24081 Eigenvalues --- 0.24143 0.24585 0.24853 0.24949 0.25045 Eigenvalues --- 0.25155 0.25863 0.26265 0.26840 0.27271 Eigenvalues --- 0.27884 0.28655 0.29569 0.29940 0.31418 Eigenvalues --- 0.32174 0.32592 0.33985 0.34569 0.34661 Eigenvalues --- 0.34713 0.34801 0.34939 0.34984 0.35144 Eigenvalues --- 0.35515 0.35538 0.35593 0.35628 0.35649 Eigenvalues --- 0.35697 0.35750 0.35821 0.35998 0.36226 Eigenvalues --- 0.36338 0.40628 0.42229 0.42796 0.42905 Eigenvalues --- 0.43175 0.43307 0.44743 0.45960 0.46387 Eigenvalues --- 0.46774 0.47113 0.47589 0.48037 0.48184 Eigenvalues --- 0.48415 0.49424 0.49762 0.50677 0.52167 Eigenvalues --- 0.53017 0.53507 0.55391 0.56418 0.61434 Eigenvalues --- 0.63362 0.66994 1.29895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-7.08865726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23557 0.76443 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 3.30142 -0.00000 -0.00000 0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 -0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R15 2.18722 0.00000 -0.00000 0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 -0.00000 0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 -0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 -0.00000 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0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.132492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743848 2.565067 2 9 0 -3.543915 -1.092368 1.743319 3 9 0 -7.012267 -1.094044 -1.394639 4 8 0 -0.864935 0.257812 -1.278713 5 7 0 -2.114327 2.041054 0.697252 6 7 0 1.541051 -1.028291 0.241965 7 7 0 -1.823930 2.732770 -0.429241 8 7 0 -3.466199 3.759436 0.714450 9 7 0 8.629795 0.991837 -1.645795 10 6 0 -1.554003 -0.222511 -0.148058 11 6 0 -0.891258 -1.574434 0.258635 12 6 0 -1.417097 0.803483 1.000062 13 6 0 -3.033842 -0.459030 -0.479762 14 6 0 -0.807073 -2.534109 -0.932193 15 6 0 0.474435 -1.400007 0.874073 16 6 0 -3.958614 -0.880198 0.471253 17 6 0 -3.520151 -0.263909 -1.771321 18 6 0 2.646797 -0.984822 1.067098 19 6 0 -5.295200 -1.101231 0.199460 20 6 0 -4.854835 -0.472619 -2.096975 21 6 0 -3.095965 2.667842 1.360318 22 6 0 2.403129 -1.339587 2.362629 23 6 0 -5.719291 -0.887641 -1.100502 24 6 0 3.942751 -0.568977 0.499849 25 6 0 -2.662284 3.750472 -0.374550 26 6 0 5.123745 -0.629174 1.248024 27 6 0 4.000747 -0.101162 -0.816917 28 6 0 6.329857 -0.228378 0.701850 29 6 0 5.202455 0.301275 -1.373861 30 6 0 6.374295 0.240256 -0.615005 31 6 0 7.622235 0.655985 -1.185724 32 1 0 -1.536913 -2.014341 1.022458 33 1 0 -0.359592 1.030083 1.142989 34 1 0 -1.830289 0.414711 1.928979 35 1 0 -0.148696 -2.126459 -1.698748 36 1 0 -1.794599 -2.698539 -1.367326 37 1 0 -0.410378 -3.498518 -0.607855 38 1 0 -1.055012 1.212095 -1.357870 39 1 0 -2.820812 0.053007 -2.534427 40 1 0 -5.976134 -1.427336 0.975002 41 1 0 -5.224468 -0.319205 -3.103415 42 1 0 -3.498444 2.302319 2.294168 43 1 0 3.089275 -1.380431 3.194720 44 1 0 -2.688778 4.508204 -1.144601 45 1 0 5.108291 -0.998712 2.266746 46 1 0 3.087352 -0.056671 -1.396364 47 1 0 7.239447 -0.279388 1.288848 48 1 0 5.237934 0.664120 -2.394569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417495 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623916 4.258238 6.295287 0.000000 5 N 5.099328 3.599487 6.180183 2.940301 0.000000 6 N 2.557119 5.302362 8.708733 3.123346 4.794783 7 N 5.968018 4.723351 6.518845 2.786879 1.353436 8 N 7.173878 4.960304 6.370174 4.795899 2.186479 9 N 9.346068 12.807389 15.782524 9.530133 11.046577 10 C 3.869306 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077867 6.358525 2.391915 3.841879 12 C 3.690904 2.944492 6.375039 2.407375 1.452379 13 C 5.021833 2.367145 4.131357 2.419988 2.912265 14 C 3.907867 4.089900 6.386867 2.813937 5.029524 15 C 1.747038 4.122786 7.828881 3.029317 4.309739 16 C 5.222606 1.354674 3.584980 3.732063 3.462106 17 C 6.261442 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228464 9.968430 4.402185 5.653407 19 C 6.520806 2.334647 2.342973 4.864077 4.498856 20 C 7.398285 4.104930 2.352436 4.137920 4.651520 21 C 5.973704 3.806117 6.089252 4.213101 1.340199 22 C 1.716439 5.984312 10.140366 5.146969 5.882994 23 C 7.482402 3.586292 1.341979 4.990851 4.980455 24 C 3.982000 7.607255 11.130013 5.192370 6.598441 25 C 7.103112 5.358707 6.590316 4.030714 2.090724 26 C 4.704289 8.694147 12.429101 6.560139 7.734542 27 C 4.972034 8.028650 11.072762 4.900712 6.654016 28 C 6.077263 9.966068 13.533548 7.478238 8.743831 29 C 6.288565 9.389251 12.294176 6.068291 7.800745 30 C 6.761106 10.281463 13.475468 7.269613 8.776195 31 C 8.190989 11.675570 14.740247 8.497014 10.013223 32 H 2.769559 2.323302 6.055477 3.302971 4.109183 33 H 3.307903 3.873642 7.430313 2.591605 2.073604 34 H 3.421692 2.289600 6.338428 3.353478 2.059810 35 H 4.373709 4.944156 6.947443 2.524713 5.193523 36 H 4.778746 3.913566 5.458865 3.100344 5.179618 37 H 3.806117 4.597459 7.070040 3.842745 5.940842 38 H 5.232148 4.595928 6.388154 0.976243 2.456185 39 H 6.478038 4.487078 4.492565 2.333284 3.859430 40 H 6.916149 2.572587 2.607653 5.834664 5.198118 41 H 8.356037 5.187761 2.591623 4.761094 5.448749 42 H 5.871221 3.439390 6.122869 4.886804 2.129362 43 H 2.452216 6.796231 11.098891 6.191221 6.709797 44 H 8.040923 6.359068 7.080978 4.627118 3.131972 45 H 4.434233 8.668530 12.661862 7.058934 7.991852 46 H 4.900543 7.409721 10.152755 3.966524 5.986746 47 H 6.776526 10.823511 14.525017 8.518331 9.655440 48 H 7.110700 9.865507 12.416055 6.217333 8.093888 6 7 8 9 10 6 N 0.000000 7 N 5.091090 0.000000 8 N 6.943927 2.249248 0.000000 9 N 7.608867 10.667296 12.631050 0.000000 10 C 3.221918 2.980874 4.500701 10.364728 0.000000 11 C 2.492925 4.460388 5.940392 10.043059 1.559592 12 C 3.561004 2.435276 3.608054 10.391154 1.545828 13 C 4.666325 3.413800 4.405511 11.811226 1.534891 14 C 3.026519 5.387668 7.027879 10.099306 2.552696 15 C 1.294373 4.905197 6.494146 8.864567 2.558479 16 C 5.506434 4.292004 4.672025 12.901723 2.568706 17 C 5.500306 3.695731 4.729616 12.215312 2.549987 18 C 1.380366 6.003909 7.746035 6.860264 4.438969 19 C 6.836772 5.210043 5.218864 14.201809 3.858688 20 C 6.832771 4.716168 5.267135 13.571419 3.841395 21 C 6.034403 2.196545 1.321286 12.220440 3.606519 22 C 2.310260 6.499743 7.947675 7.763657 4.817707 23 C 7.384751 5.360205 5.474102 14.481921 4.324253 24 C 2.458788 6.709646 8.583341 5.385936 5.545641 25 C 6.394114 1.319677 1.353617 11.693467 4.130881 26 C 3.742612 7.898485 9.660835 4.826412 6.834233 27 C 2.833886 6.489093 8.544272 4.828019 5.596191 28 C 4.876887 8.748258 10.576651 3.505721 7.929542 29 C 4.217170 7.494969 9.563758 3.506777 6.886702 30 C 5.069898 8.570766 10.535056 2.591270 7.955508 31 C 6.469613 9.701306 11.670280 1.157428 9.276414 32 H 3.324955 4.972411 6.095368 10.932457 2.140340 33 H 2.942990 2.741411 4.157405 9.412112 2.159262 34 H 4.036608 3.306757 3.916435 11.069121 2.190084 35 H 2.797782 5.294352 7.174476 9.316033 2.829231 36 H 4.062770 5.511803 6.988095 11.061844 2.770418 37 H 3.260719 6.392103 7.985263 10.147183 3.500217 38 H 3.783959 1.940629 4.073975 9.691589 1.941836 39 H 5.282367 3.550593 4.970849 11.523344 2.715781 40 H 7.563375 6.043110 5.768038 15.035097 4.718910 41 H 7.580674 5.294282 5.856869 13.992287 4.713363 42 H 6.379734 3.225871 2.149358 12.819316 4.014982 43 H 3.352576 7.361460 8.691617 7.730174 5.837378 44 H 7.103998 2.100444 2.149675 11.862804 4.965931 45 H 4.101928 8.321538 9.928317 5.627722 7.128810 46 H 2.453408 5.730357 7.871927 5.646261 4.809152 47 H 5.841964 9.704109 11.456565 3.487292 8.910258 48 H 4.845876 7.616544 9.747251 3.488951 7.208559 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077197 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825872 4.481561 17 C 3.570613 3.639055 1.393805 3.635758 4.923977 18 C 3.676831 4.440469 5.910913 4.280967 2.220089 19 C 4.429688 4.394153 2.446938 4.845314 5.816620 20 C 4.740552 4.799803 2.435483 4.689438 6.171571 21 C 4.906255 2.534603 3.628647 6.128207 5.434297 22 C 3.915983 4.587316 6.198001 4.752697 2.437069 23 C 5.062493 5.077512 2.789383 5.183538 6.521020 24 C 4.943356 5.555343 7.045891 5.336039 3.586066 25 C 5.647308 3.482068 4.227178 6.576377 6.158369 26 C 6.168684 6.700493 8.340289 6.599752 4.727589 27 C 5.221021 5.785571 7.051751 5.389587 4.120840 28 C 7.358859 7.821060 9.440777 7.676084 5.973972 29 C 6.581539 7.050262 8.319499 6.659496 5.504701 30 C 7.539536 7.976933 9.435059 7.705177 6.302076 31 C 8.918548 9.301018 10.737486 9.016330 7.717571 32 H 1.092618 2.820458 2.629914 2.150229 2.108304 33 H 2.801475 1.090914 3.464447 4.148504 2.583265 34 H 2.761979 1.088466 2.830900 4.234243 3.117336 35 H 2.165059 4.180547 3.548283 1.089608 2.745075 36 H 2.173335 4.243958 2.709039 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717122 38 H 3.225623 2.420312 2.734867 3.778454 3.760832 39 H 3.764696 3.876369 2.128195 3.649036 4.958606 40 H 5.137196 5.075627 3.422139 5.619745 6.451417 41 H 5.626339 5.709205 3.420811 5.397535 7.033210 42 H 5.096080 2.872843 3.941521 6.406553 5.613168 43 H 4.950038 5.467485 7.200233 5.791711 3.496165 44 H 6.496048 4.465614 5.023395 7.292468 6.999137 45 H 6.352838 6.887168 8.609813 6.897984 4.855223 46 H 4.568583 5.174242 6.202504 4.638932 3.713053 47 H 8.297400 8.728790 10.425964 8.646576 6.869732 48 H 7.043976 7.472107 8.564475 6.993519 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633057 6.826975 0.000000 19 C 1.381734 2.781346 7.990099 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758082 4.310714 6.812286 4.515544 4.990891 22 C 6.652827 7.302867 1.365149 8.000024 8.562577 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907544 7.806804 1.474515 9.258146 9.173347 25 C 4.882515 4.336146 7.258630 5.549843 5.060487 26 C 9.118971 9.163340 2.508882 10.482211 10.525473 27 C 8.100476 7.582960 2.482649 9.404669 8.955326 28 C 10.311677 10.155812 3.777637 11.668600 11.532147 29 C 9.419422 8.749929 3.760812 10.707153 10.112906 30 C 10.450090 9.974534 4.269019 11.774552 11.348911 31 C 11.799216 11.195620 5.702844 13.109793 12.561106 32 H 2.730338 3.847394 4.308751 3.954215 4.807949 33 H 4.129571 4.489627 3.619942 5.458294 5.741314 34 H 2.886437 4.124121 4.769260 4.158717 5.113075 35 H 4.558240 3.852411 4.094878 5.580394 5.004149 36 H 3.371898 3.011339 5.346891 4.154566 3.853848 37 H 4.539830 4.635412 4.297727 5.500930 5.579134 38 H 4.019239 2.902833 4.940679 5.075032 4.221752 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634770 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696375 4.807722 7.076368 4.381813 5.368633 43 H 7.572335 8.342224 2.208861 8.907804 9.588276 44 H 5.767004 4.884365 7.970778 6.329747 5.514292 45 H 9.243733 9.554890 2.738302 10.607394 10.889568 46 H 7.335654 6.621377 2.669118 8.596798 7.983871 47 H 11.243932 11.186323 4.651800 12.608711 12.560764 48 H 9.755734 8.829141 4.627757 10.990558 10.160940 21 22 23 24 25 21 C 0.000000 22 C 6.877800 0.000000 23 C 5.057562 8.841449 0.000000 24 C 7.794929 2.536577 9.798863 0.000000 25 C 2.090439 7.685002 5.602177 7.940321 0.000000 26 C 8.857005 3.024695 11.097468 1.399334 9.079443 27 C 7.922819 3.767704 9.755927 1.398602 7.708876 28 C 9.882702 4.405924 12.201027 2.419729 9.891840 29 C 9.052079 4.948738 10.989666 2.419707 8.645791 30 C 9.974011 5.208874 12.155767 2.794667 9.697381 31 C 11.198647 6.619077 13.430798 4.228509 10.770570 32 H 4.946476 4.216074 4.823763 5.691126 6.037479 33 H 3.196438 3.838683 6.118601 4.634736 3.873736 34 H 2.646112 4.602982 5.098844 6.028105 4.138329 35 H 6.405435 4.860634 5.737952 4.898931 6.527630 36 H 6.158866 5.777562 4.330560 6.398325 6.582418 37 H 7.007858 4.626076 5.936661 5.362737 7.594299 38 H 3.697733 5.684358 5.121584 5.621475 3.161266 39 H 4.699161 7.294520 3.367809 7.439051 4.285026 40 H 5.021386 8.493836 2.159851 9.967288 6.293853 41 H 5.777360 9.439229 2.140006 9.853112 5.529355 42 H 1.080589 6.935180 5.160599 8.175286 3.149344 43 H 7.616478 1.079278 9.812370 2.940953 8.493897 44 H 3.134861 8.510278 6.188787 8.512295 1.080665 45 H 9.031890 2.728239 11.339630 2.159879 9.482248 46 H 7.297648 4.030392 8.850706 2.142379 6.971137 47 H 10.747651 5.066262 13.191204 3.402144 10.819009 48 H 9.357774 5.889133 11.141963 3.402305 8.718915 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140785 8.073322 7.518211 8.387593 33 H 5.729847 4.912587 6.821075 6.148338 7.004257 34 H 7.064841 6.465838 8.276920 7.770528 8.591711 35 H 6.222858 4.700780 7.165001 5.885088 7.023194 36 H 7.680222 6.374586 8.740136 7.612994 8.713973 37 H 6.504148 5.571693 7.605256 6.821223 7.746630 38 H 6.953991 5.251474 7.800879 6.323428 7.529338 39 H 8.825434 7.036141 9.710171 8.110570 9.395171 40 H 11.131887 10.222909 12.367277 11.552753 12.563522 41 H 11.230165 9.506851 12.165144 10.587591 11.875879 42 H 9.166799 8.467198 10.273043 9.652163 10.496970 43 H 2.914288 4.308195 4.247705 5.307127 5.285072 44 H 9.651571 8.130398 10.352796 8.945522 10.031707 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323005 3.266363 0.000000 34 H 9.955391 2.609242 1.777474 0.000000 35 H 8.269979 3.056907 4.252494 4.737690 0.000000 36 H 9.998128 2.499119 4.718426 4.534228 1.773728 37 H 9.061826 2.475840 4.855539 4.874940 1.772307 38 H 8.696753 4.038326 2.602121 3.469907 3.476140 39 H 10.547028 4.309727 4.531630 4.586279 3.548046 40 H 13.925681 4.478115 6.132917 4.635864 6.449554 41 H 13.025602 5.787432 6.596934 6.114251 5.568009 42 H 11.768159 4.909012 3.577176 2.545421 6.839464 43 H 6.624425 5.149969 4.681331 5.387648 5.914985 44 H 11.007192 6.968969 4.770272 5.190431 7.125858 45 H 4.580119 6.836555 5.939410 7.089129 6.680783 46 H 4.595369 5.573777 4.417100 5.955107 3.853240 47 H 2.673005 8.950169 7.712418 9.118753 8.180591 48 H 2.673250 8.046662 6.631783 8.289454 6.106331 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979966 4.813310 0.000000 39 H 3.160101 4.704806 2.417813 0.000000 40 H 4.958598 6.145964 6.051968 4.946065 0.000000 41 H 4.520977 6.285803 4.772438 2.497970 4.292602 42 H 6.427924 7.183843 4.527287 5.369722 4.667919 43 H 6.811894 5.585109 6.679999 8.355058 9.333327 44 H 7.265418 8.341870 3.684971 4.668815 7.108449 45 H 7.984095 6.705823 7.484104 9.328882 11.167667 46 H 5.551013 4.970127 4.332485 6.017774 9.468308 47 H 9.722219 8.513525 8.833329 10.767392 13.269057 48 H 7.862520 7.240395 6.401265 8.083093 11.894684 41 42 43 44 45 41 H 0.000000 42 H 6.243833 0.000000 43 H 10.483846 7.600769 0.000000 44 H 5.794010 4.164927 9.321567 0.000000 45 H 11.664745 9.218104 2.254610 10.136947 0.000000 46 H 8.489364 7.909334 4.778116 7.366488 4.288357 47 H 13.215247 11.089553 4.697720 11.287708 2.452660 48 H 10.532391 10.049490 6.327485 8.897874 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747186 0.0627368 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4856735546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1317 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3191 629. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000606 -0.000002716 -0.000001936 2 9 0.000000398 -0.000002017 -0.000000354 3 9 -0.000000245 0.000001180 0.000000325 4 8 -0.000000286 0.000001312 0.000000555 5 7 -0.000000078 -0.000000791 0.000002773 6 7 0.000000126 -0.000000204 -0.000001361 7 7 -0.000000128 0.000000345 0.000003336 8 7 -0.000000064 -0.000000968 0.000004888 9 7 -0.000000403 0.000002062 -0.000000544 10 6 -0.000000045 0.000000061 0.000000159 11 6 0.000000072 -0.000000299 -0.000001449 12 6 0.000000174 -0.000001155 0.000001218 13 6 -0.000000096 0.000000376 0.000000187 14 6 -0.000000076 0.000000946 -0.000002458 15 6 0.000000211 -0.000000959 -0.000001430 16 6 0.000000112 -0.000000674 -0.000000139 17 6 -0.000000276 0.000001726 0.000000608 18 6 0.000000179 -0.000001069 -0.000001499 19 6 0.000000130 -0.000000444 0.000000008 20 6 -0.000000413 0.000002017 0.000000548 21 6 0.000000240 -0.000001663 0.000003564 22 6 0.000000527 -0.000002450 -0.000001736 23 6 -0.000000188 0.000000919 0.000000279 24 6 0.000000170 -0.000000390 -0.000001289 25 6 -0.000000197 0.000000292 0.000004551 26 6 0.000000283 -0.000001148 -0.000001575 27 6 -0.000000188 0.000001005 -0.000000813 28 6 0.000000132 -0.000000522 -0.000001364 29 6 -0.000000270 0.000001648 -0.000000642 30 6 -0.000000154 0.000000889 -0.000000923 31 6 -0.000000169 0.000001579 -0.000000766 32 1 0.000000294 -0.000001181 -0.000001751 33 1 0.000000180 -0.000001242 0.000001276 34 1 0.000000373 -0.000002153 0.000000889 35 1 -0.000000260 0.000001780 -0.000002131 36 1 -0.000000149 0.000001364 -0.000002421 37 1 0.000000022 0.000000608 -0.000003549 38 1 -0.000000293 0.000001368 0.000001596 39 1 -0.000000512 0.000002564 0.000000712 40 1 0.000000245 -0.000001304 -0.000000252 41 1 -0.000000611 0.000003079 0.000000781 42 1 0.000000376 -0.000002584 0.000003181 43 1 0.000000684 -0.000003298 -0.000002003 44 1 -0.000000406 0.000001109 0.000005409 45 1 0.000000479 -0.000002207 -0.000001985 46 1 -0.000000281 0.000001568 -0.000000585 47 1 0.000000271 -0.000001080 -0.000001637 48 1 -0.000000495 0.000002717 -0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005409 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000030 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 102 DE= -7.05D-11 DEPred=-3.13D-11 R= 2.25D+00 Trust test= 2.25D+00 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 1 Eigenvalues --- 0.00116 0.00265 0.00301 0.00353 0.00540 Eigenvalues --- 0.00702 0.01010 0.01282 0.01527 0.01594 Eigenvalues --- 0.01831 0.01841 0.02048 0.02117 0.02128 Eigenvalues --- 0.02174 0.02187 0.02200 0.02217 0.02222 Eigenvalues --- 0.02230 0.02237 0.02245 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02331 0.02509 Eigenvalues --- 0.02533 0.02684 0.02918 0.02958 0.03925 Eigenvalues --- 0.04934 0.05049 0.05428 0.05588 0.05685 Eigenvalues --- 0.05729 0.05883 0.06351 0.06677 0.07315 Eigenvalues --- 0.07542 0.08164 0.08496 0.09370 0.12544 Eigenvalues --- 0.14503 0.14853 0.15237 0.15985 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16051 0.16095 0.16175 0.16708 0.16996 Eigenvalues --- 0.17778 0.19230 0.20678 0.21834 0.22038 Eigenvalues --- 0.22643 0.22878 0.23157 0.23894 0.24103 Eigenvalues --- 0.24153 0.24585 0.24854 0.24953 0.25046 Eigenvalues --- 0.25162 0.25871 0.26265 0.26812 0.27285 Eigenvalues --- 0.27965 0.28641 0.29582 0.29949 0.31465 Eigenvalues --- 0.32186 0.32596 0.34060 0.34571 0.34672 Eigenvalues --- 0.34747 0.34798 0.34950 0.35014 0.35147 Eigenvalues --- 0.35516 0.35540 0.35598 0.35628 0.35671 Eigenvalues --- 0.35702 0.35756 0.35821 0.35995 0.36221 Eigenvalues --- 0.36352 0.40715 0.42231 0.42761 0.42921 Eigenvalues --- 0.43158 0.43288 0.44868 0.45991 0.46455 Eigenvalues --- 0.46815 0.47112 0.47610 0.48056 0.48229 Eigenvalues --- 0.48393 0.49447 0.49822 0.50664 0.52533 Eigenvalues --- 0.53089 0.53549 0.55486 0.56420 0.61536 Eigenvalues --- 0.63376 0.67120 1.30131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.13332285D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65867 0.34133 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 -0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 -0.00000 0.00000 0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 0.00000 0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 R43 2.61415 0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 -0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 -0.00000 0.00000 0.00000 2.70957 A1 1.56096 0.00000 -0.00000 0.00000 0.00000 1.56096 A2 1.87882 0.00000 -0.00000 0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 0.00000 -0.00000 1.79603 A8 1.79402 0.00000 -0.00000 0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 -0.00000 0.00000 0.00000 1.92200 A13 1.90973 0.00000 -0.00000 0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 -0.00000 0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 0.00000 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1.98286 0.00000 -0.00000 0.00000 -0.00000 1.98286 A37 2.11027 0.00000 -0.00000 0.00000 -0.00000 2.11027 A38 2.18972 -0.00000 0.00000 -0.00000 0.00000 2.18972 A39 2.07788 -0.00000 -0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 -0.00000 -0.00000 0.00000 0.00000 2.04404 A41 2.16126 0.00000 0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 0.00000 -0.00000 0.00000 0.00000 2.13087 A43 2.05873 0.00000 0.00000 -0.00000 0.00000 2.05873 A44 2.09355 -0.00000 -0.00000 0.00000 -0.00000 2.09355 A45 1.99996 0.00000 -0.00000 0.00000 -0.00000 1.99996 A46 2.07484 -0.00000 -0.00000 0.00000 0.00000 2.07484 A47 2.20837 -0.00000 0.00000 -0.00000 0.00000 2.20837 A48 2.04485 -0.00000 -0.00000 0.00000 0.00000 2.04485 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 -0.00000 0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 -0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 -0.00000 0.00000 0.00000 2.12267 A53 2.09294 0.00000 -0.00000 0.00000 0.00000 2.09294 A54 1.92813 0.00000 0.00000 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0.00000 -0.00000 -0.73142 D7 1.38945 -0.00000 -0.00000 0.00000 -0.00000 1.38945 D8 3.11485 -0.00000 -0.00000 0.00000 0.00000 3.11485 D9 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D10 -0.98063 -0.00000 -0.00000 0.00000 0.00000 -0.98062 D11 1.10874 0.00000 -0.00000 0.00000 0.00000 1.10874 D12 -3.11479 -0.00000 -0.00000 0.00000 0.00000 -3.11478 D13 2.12783 -0.00000 -0.00000 0.00001 0.00000 2.12783 D14 -2.06600 0.00000 -0.00000 0.00001 0.00000 -2.06599 D15 -0.00633 -0.00000 -0.00000 0.00001 0.00000 -0.00633 D16 -0.00452 0.00000 -0.00000 0.00000 0.00000 -0.00452 D17 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D18 -3.11583 0.00000 0.00000 -0.00000 -0.00000 -3.11583 D19 0.03123 -0.00000 0.00000 -0.00000 -0.00000 0.03123 D20 -0.00661 -0.00000 -0.00000 0.00000 -0.00000 -0.00661 D21 -3.12021 -0.00000 -0.00000 -0.00000 -0.00000 -3.12021 D22 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D23 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D24 0.00449 0.00000 -0.00000 0.00000 0.00000 0.00449 D25 -3.14038 0.00000 -0.00000 0.00000 0.00000 -3.14038 D26 0.00675 -0.00000 0.00000 -0.00000 -0.00000 0.00675 D27 -3.14058 0.00000 -0.00000 0.00000 0.00000 -3.14058 D28 -0.00711 0.00000 -0.00000 0.00000 0.00000 -0.00711 D29 3.13782 0.00000 0.00000 -0.00000 -0.00000 3.13782 D30 -0.91078 -0.00000 -0.00000 0.00000 0.00000 -0.91078 D31 1.25731 -0.00000 -0.00000 0.00000 0.00000 1.25731 D32 -2.97767 -0.00000 -0.00000 0.00000 0.00000 -2.97767 D33 -2.98016 -0.00000 -0.00000 0.00000 0.00000 -2.98016 D34 -0.81207 -0.00000 -0.00000 0.00000 0.00000 -0.81207 D35 1.23613 -0.00000 -0.00000 0.00000 0.00000 1.23613 D36 1.18263 0.00000 -0.00000 0.00000 0.00000 1.18263 D37 -2.93246 0.00000 -0.00000 0.00000 0.00000 -2.93246 D38 -0.88426 -0.00000 -0.00000 0.00000 0.00000 -0.88426 D39 1.16944 0.00000 0.00000 -0.00000 0.00000 1.16944 D40 -0.91659 -0.00000 0.00000 -0.00000 0.00000 -0.91659 D41 -3.01852 0.00000 0.00000 -0.00000 0.00000 -3.01852 D42 -3.06352 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 -0.00000 0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.814359D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743847 2.565065 2 9 0 -3.543914 -1.092372 1.743316 3 9 0 -7.012267 -1.094044 -1.394640 4 8 0 -0.864935 0.257816 -1.278712 5 7 0 -2.114329 2.041053 0.697256 6 7 0 1.541051 -1.028291 0.241963 7 7 0 -1.823934 2.732770 -0.429237 8 7 0 -3.466200 3.759435 0.714459 9 7 0 8.629798 0.991829 -1.645796 10 6 0 -1.554004 -0.222510 -0.148059 11 6 0 -0.891257 -1.574433 0.258632 12 6 0 -1.417099 0.803481 1.000063 13 6 0 -3.033842 -0.459030 -0.479762 14 6 0 -0.807072 -2.534105 -0.932198 15 6 0 0.474436 -1.400007 0.874071 16 6 0 -3.958614 -0.880199 0.471251 17 6 0 -3.520152 -0.263906 -1.771321 18 6 0 2.646797 -0.984821 1.067097 19 6 0 -5.295200 -1.101233 0.199458 20 6 0 -4.854835 -0.472616 -2.096975 21 6 0 -3.095965 2.667840 1.360325 22 6 0 2.403128 -1.339585 2.362628 23 6 0 -5.719291 -0.887640 -1.100503 24 6 0 3.942752 -0.568977 0.499849 25 6 0 -2.662287 3.750473 -0.374542 26 6 0 5.123742 -0.629157 1.248030 27 6 0 4.000752 -0.101180 -0.816924 28 6 0 6.329855 -0.228363 0.701856 29 6 0 5.202460 0.301255 -1.373868 30 6 0 6.374297 0.240253 -0.615006 31 6 0 7.622238 0.655979 -1.185725 32 1 0 -1.536912 -2.014342 1.022454 33 1 0 -0.359594 1.030082 1.142991 34 1 0 -1.830290 0.414708 1.928980 35 1 0 -0.148695 -2.126454 -1.698753 36 1 0 -1.794597 -2.698535 -1.367332 37 1 0 -0.410376 -3.498515 -0.607862 38 1 0 -1.055014 1.212099 -1.357868 39 1 0 -2.820813 0.053012 -2.534427 40 1 0 -5.976133 -1.427340 0.974999 41 1 0 -5.224469 -0.319200 -3.103414 42 1 0 -3.498443 2.302316 2.294175 43 1 0 3.089274 -1.380430 3.194719 44 1 0 -2.688783 4.508206 -1.144592 45 1 0 5.108285 -0.998680 2.266757 46 1 0 3.087359 -0.056702 -1.396375 47 1 0 7.239443 -0.279359 1.288859 48 1 0 5.237942 0.664085 -2.394581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417492 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623915 4.258238 6.295288 0.000000 5 N 5.099324 3.599487 6.180183 2.940301 0.000000 6 N 2.557119 5.302362 8.708734 3.123347 4.794785 7 N 5.968015 4.723350 6.518843 2.786878 1.353436 8 N 7.173874 4.960305 6.370176 4.795899 2.186479 9 N 9.346068 12.807390 15.782526 9.530136 11.046584 10 C 3.869305 2.879879 5.666231 1.408512 2.480370 11 C 2.834292 3.077866 6.358525 2.391915 3.841879 12 C 3.690900 2.944492 6.375038 2.407375 1.452379 13 C 5.021831 2.367145 4.131357 2.419988 2.912265 14 C 3.907869 4.089900 6.386868 2.813937 5.029524 15 C 1.747038 4.122785 7.828881 3.029317 4.309739 16 C 5.222604 1.354674 3.584980 3.732063 3.462106 17 C 6.261441 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228463 9.968430 4.402185 5.653407 19 C 6.520804 2.334647 2.342973 4.864077 4.498856 20 C 7.398284 4.104930 2.352436 4.137920 4.651520 21 C 5.973700 3.806119 6.089255 4.213102 1.340199 22 C 1.716439 5.984310 10.140365 5.146968 5.882991 23 C 7.482400 3.586292 1.341979 4.990851 4.980455 24 C 3.982000 7.607254 11.130014 5.192371 6.598443 25 C 7.103108 5.358707 6.590316 4.030714 2.090724 26 C 4.704289 8.694144 12.429101 6.560138 7.734536 27 C 4.972035 8.028654 11.072765 4.900718 6.654030 28 C 6.077263 9.966066 13.533548 7.478238 8.743827 29 C 6.288565 9.389254 12.294179 6.068297 7.800759 30 C 6.761106 10.281463 13.475469 7.269615 8.776200 31 C 8.190990 11.675571 14.740249 8.497016 10.013230 32 H 2.769559 2.323301 6.055477 3.302971 4.109183 33 H 3.307899 3.873642 7.430313 2.591605 2.073604 34 H 3.421688 2.289600 6.338427 3.353478 2.059811 35 H 4.373710 4.944156 6.947444 2.524713 5.193523 36 H 4.778748 3.913566 5.458866 3.100344 5.179618 37 H 3.806120 4.597459 7.070040 3.842745 5.940842 38 H 5.232146 4.595928 6.388154 0.976243 2.456185 39 H 6.478037 4.487078 4.492565 2.333285 3.859429 40 H 6.916147 2.572587 2.607653 5.834664 5.198117 41 H 8.356036 5.187761 2.591623 4.761095 5.448749 42 H 5.871216 3.439393 6.122874 4.886806 2.129362 43 H 2.452216 6.796229 11.098890 6.191220 6.709794 44 H 8.040920 6.359067 7.080977 4.627118 3.131971 45 H 4.434233 8.668525 12.661860 7.058931 7.991837 46 H 4.900543 7.409727 10.152759 3.966534 5.986770 47 H 6.776526 10.823507 14.525016 8.518329 9.655431 48 H 7.110700 9.865512 12.416058 6.217341 8.093910 6 7 8 9 10 6 N 0.000000 7 N 5.091092 0.000000 8 N 6.943928 2.249248 0.000000 9 N 7.608867 10.667305 12.631058 0.000000 10 C 3.221919 2.980873 4.500702 10.364731 0.000000 11 C 2.492925 4.460387 5.940393 10.043059 1.559592 12 C 3.561005 2.435276 3.608054 10.391159 1.545828 13 C 4.666326 3.413798 4.405513 11.811229 1.534891 14 C 3.026518 5.387667 7.027880 10.099304 2.552696 15 C 1.294373 4.905197 6.494146 8.864567 2.558479 16 C 5.506434 4.292003 4.672027 12.901724 2.568706 17 C 5.500307 3.695729 4.729618 12.215314 2.549987 18 C 1.380366 6.003910 7.746035 6.860265 4.438970 19 C 6.836772 5.210041 5.218866 14.201811 3.858688 20 C 6.832772 4.716166 5.267137 13.571422 3.841396 21 C 6.034405 2.196545 1.321286 12.220446 3.606520 22 C 2.310260 6.499741 7.947671 7.763658 4.817706 23 C 7.384752 5.360203 5.474104 14.481923 4.324253 24 C 2.458788 6.709650 8.583343 5.385936 5.545642 25 C 6.394116 1.319677 1.353617 11.693477 4.130881 26 C 3.742613 7.898480 9.660825 4.826412 6.834231 27 C 2.833885 6.489110 8.544288 4.828019 5.596196 28 C 4.876888 8.748255 10.576644 3.505721 7.929541 29 C 4.217169 7.494986 9.563775 3.506777 6.886707 30 C 5.069898 8.570773 10.535061 2.591270 7.955510 31 C 6.469613 9.701314 11.670287 1.157428 9.276416 32 H 3.324954 4.972410 6.095368 10.932457 2.140340 33 H 2.942993 2.741412 4.157404 9.412118 2.159262 34 H 4.036609 3.306757 3.916435 11.069126 2.190084 35 H 2.797781 5.294351 7.174477 9.316031 2.829231 36 H 4.062769 5.511802 6.988096 11.061842 2.770418 37 H 3.260717 6.392103 7.985264 10.147179 3.500217 38 H 3.783961 1.940628 4.073976 9.691594 1.941836 39 H 5.282368 3.550591 4.970850 11.523347 2.715781 40 H 7.563375 6.043108 5.768040 15.035098 4.718910 41 H 7.580675 5.294279 5.856871 13.992290 4.713364 42 H 6.379735 3.225871 2.149358 12.819320 4.014984 43 H 3.352576 7.361459 8.691613 7.730175 5.837377 44 H 7.104001 2.100444 2.149676 11.862815 4.965931 45 H 4.101930 8.321524 9.928297 5.627722 7.128806 46 H 2.453406 5.730385 7.871954 5.646261 4.809161 47 H 5.841965 9.704101 11.456552 3.487292 8.910256 48 H 4.845875 7.616569 9.747277 3.488952 7.208567 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531710 3.904517 3.077198 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391767 3.825872 4.481561 17 C 3.570613 3.639055 1.393805 3.635758 4.923977 18 C 3.676831 4.440470 5.910913 4.280967 2.220089 19 C 4.429687 4.394152 2.446938 4.845314 5.816619 20 C 4.740552 4.799803 2.435483 4.689439 6.171572 21 C 4.906256 2.534603 3.628649 6.128208 5.434297 22 C 3.915983 4.587313 6.198000 4.752698 2.437069 23 C 5.062493 5.077512 2.789383 5.183538 6.521020 24 C 4.943356 5.555345 7.045892 5.336039 3.586066 25 C 5.647308 3.482068 4.227178 6.576377 6.158369 26 C 6.168685 6.700488 8.340287 6.599756 4.727590 27 C 5.221020 5.785582 7.051755 5.389581 4.120840 28 C 7.358860 7.821057 9.440777 7.676087 5.973973 29 C 6.581539 7.050272 8.319503 6.659490 5.504701 30 C 7.539536 7.976937 9.435061 7.705175 6.302077 31 C 8.918548 9.301023 10.737489 9.016328 7.717572 32 H 1.092618 2.820458 2.629914 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148504 2.583265 34 H 2.761979 1.088466 2.830900 4.234243 3.117336 35 H 2.165059 4.180547 3.548284 1.089608 2.745075 36 H 2.173335 4.243958 2.709039 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717122 38 H 3.225623 2.420313 2.734867 3.778454 3.760832 39 H 3.764696 3.876369 2.128195 3.649036 4.958606 40 H 5.137196 5.075627 3.422139 5.619745 6.451416 41 H 5.626339 5.709204 3.420811 5.397535 7.033210 42 H 5.096081 2.872842 3.941524 6.406554 5.613168 43 H 4.950038 5.467483 7.200232 5.791712 3.496165 44 H 6.496047 4.465614 5.023394 7.292468 6.999137 45 H 6.352840 6.887157 8.609810 6.897992 4.855224 46 H 4.568582 5.174260 6.202511 4.638919 3.713052 47 H 8.297401 8.728783 10.425962 8.646581 6.869732 48 H 7.043975 7.472122 8.564481 6.993509 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633056 6.826976 0.000000 19 C 1.381734 2.781346 7.990098 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758085 4.310716 6.812286 4.515546 4.990893 22 C 6.652826 7.302866 1.365149 8.000023 8.562577 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907544 7.806805 1.474515 9.258147 9.173348 25 C 4.882515 4.336145 7.258630 5.549843 5.060486 26 C 9.118969 9.163340 2.508882 10.482209 10.525473 27 C 8.100480 7.582964 2.482649 9.404672 8.955329 28 C 10.311676 10.155812 3.777637 11.668600 11.532147 29 C 9.419425 8.749933 3.760813 10.707156 10.112910 30 C 10.450092 9.974536 4.269020 11.774553 11.348913 31 C 11.799218 11.195622 5.702845 13.109795 12.561109 32 H 2.730337 3.847394 4.308751 3.954215 4.807948 33 H 4.129571 4.489627 3.619942 5.458294 5.741314 34 H 2.886437 4.124121 4.769260 4.158716 5.113075 35 H 4.558240 3.852412 4.094878 5.580394 5.004150 36 H 3.371899 3.011340 5.346891 4.154567 3.853849 37 H 4.539830 4.635412 4.297727 5.500930 5.579135 38 H 4.019239 2.902833 4.940679 5.075032 4.221752 39 H 3.346577 1.082517 6.628939 3.863807 2.145902 40 H 2.150235 3.863638 8.634769 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696379 4.807725 7.076367 4.381817 5.368636 43 H 7.572333 8.342223 2.208861 8.907802 9.588275 44 H 5.767004 4.884364 7.970779 6.329746 5.514291 45 H 9.243730 9.554889 2.738302 10.607391 10.889567 46 H 7.335660 6.621383 2.669118 8.596803 7.983875 47 H 11.243930 11.186323 4.651800 12.608709 12.560764 48 H 9.755739 8.829146 4.627757 10.990562 10.160945 21 22 23 24 25 21 C 0.000000 22 C 6.877797 0.000000 23 C 5.057564 8.841448 0.000000 24 C 7.794930 2.536577 9.798864 0.000000 25 C 2.090439 7.685000 5.602176 7.940324 0.000000 26 C 8.856996 3.024695 11.097467 1.399334 9.079436 27 C 7.922833 3.767705 9.755930 1.398602 7.708893 28 C 9.882695 4.405924 12.201027 2.419729 9.891835 29 C 9.052094 4.948739 10.989669 2.419707 8.645809 30 C 9.974015 5.208875 12.155769 2.794668 9.697388 31 C 11.198653 6.619078 13.430800 4.228510 10.770579 32 H 4.946476 4.216074 4.823763 5.691126 6.037479 33 H 3.196437 3.838680 6.118601 4.634738 3.873736 34 H 2.646111 4.602980 5.098843 6.028106 4.138328 35 H 6.405436 4.860635 5.737953 4.898930 6.527630 36 H 6.158868 5.777563 4.330561 6.398324 6.582418 37 H 7.007859 4.626077 5.936661 5.362736 7.594299 38 H 3.697734 5.684357 5.121583 5.621477 3.161266 39 H 4.699162 7.294520 3.367809 7.439052 4.285026 40 H 5.021389 8.493835 2.159851 9.967288 6.293853 41 H 5.777362 9.439229 2.140006 9.853113 5.529354 42 H 1.080589 6.935176 5.160604 8.175286 3.149344 43 H 7.616473 1.079278 9.812369 2.940953 8.493894 44 H 3.134861 8.510276 6.188786 8.512298 1.080665 45 H 9.031872 2.728238 11.339628 2.159879 9.482232 46 H 7.297672 4.030393 8.850710 2.142379 6.971166 47 H 10.747639 5.066261 13.191203 3.402144 10.818998 48 H 9.357797 5.889134 11.141967 3.402306 8.718943 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140784 8.073323 7.518210 8.387593 33 H 5.729841 4.912600 6.821071 6.148350 7.004261 34 H 7.064837 6.465847 8.276917 7.770538 8.591714 35 H 6.222862 4.700772 7.165004 5.885080 7.023192 36 H 7.680225 6.374580 8.740138 7.612988 8.713972 37 H 6.504154 5.571682 7.605259 6.821213 7.746627 38 H 6.953988 5.251484 7.800877 6.323438 7.529342 39 H 8.825434 7.036145 9.710171 8.110575 9.395173 40 H 11.131886 10.222912 12.367276 11.552756 12.563523 41 H 11.230166 9.506854 12.165145 10.587594 11.875881 42 H 9.166789 8.467210 10.273036 9.652176 10.496973 43 H 2.914287 4.308196 4.247704 5.307128 5.285073 44 H 9.651563 8.130417 10.352791 8.945542 10.031715 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323011 3.266363 0.000000 34 H 9.955395 2.609242 1.777474 0.000000 35 H 8.269977 3.056907 4.252494 4.737690 0.000000 36 H 9.998126 2.499119 4.718426 4.534228 1.773728 37 H 9.061823 2.475840 4.855539 4.874940 1.772307 38 H 8.696758 4.038326 2.602121 3.469907 3.476140 39 H 10.547031 4.309727 4.531630 4.586279 3.548047 40 H 13.925683 4.478114 6.132916 4.635864 6.449554 41 H 13.025605 5.787432 6.596934 6.114251 5.568010 42 H 11.768163 4.909013 3.577174 2.545420 6.839465 43 H 6.624426 5.149969 4.681329 5.387646 5.914986 44 H 11.007201 6.968968 4.770272 5.190431 7.125858 45 H 4.580119 6.836557 5.939396 7.089118 6.680792 46 H 4.595369 5.573775 4.417122 5.955123 3.853225 47 H 2.673005 8.950170 7.712410 9.118747 8.180596 48 H 2.673250 8.046661 6.631800 8.289468 6.106319 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979966 4.813310 0.000000 39 H 3.160101 4.704807 2.417812 0.000000 40 H 4.958598 6.145964 6.051968 4.946065 0.000000 41 H 4.520978 6.285804 4.772438 2.497970 4.292602 42 H 6.427926 7.183844 4.527288 5.369725 4.667924 43 H 6.811894 5.585110 6.679998 8.355058 9.333325 44 H 7.265418 8.341870 3.684971 4.668814 7.108449 45 H 7.984103 6.705836 7.484097 9.328881 11.167664 46 H 5.551001 4.970108 4.332504 6.017781 9.468313 47 H 9.722224 8.513533 8.833324 10.767391 13.269055 48 H 7.862510 7.240380 6.401280 8.083099 11.894688 41 42 43 44 45 41 H 0.000000 42 H 6.243836 0.000000 43 H 10.483846 7.600763 0.000000 44 H 5.794009 4.164927 9.321565 0.000000 45 H 11.664744 9.218085 2.254607 10.136930 0.000000 46 H 8.489368 7.909356 4.778117 7.366518 4.288357 47 H 13.215247 11.089540 4.697719 11.287698 2.452660 48 H 10.532395 10.049510 6.327487 8.897904 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747187 0.0627368 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4856048158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2084. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2791 1544. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2084. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2421 917. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000597 -0.000002715 -0.000001921 2 9 0.000000375 -0.000002021 -0.000000353 3 9 -0.000000230 0.000001184 0.000000325 4 8 -0.000000283 0.000001283 0.000000532 5 7 0.000000017 -0.000000916 0.000002831 6 7 0.000000155 -0.000000218 -0.000001350 7 7 -0.000000109 0.000000398 0.000003285 8 7 0.000000057 -0.000001016 0.000004761 9 7 -0.000000308 0.000002103 -0.000000592 10 6 -0.000000011 0.000000073 0.000000158 11 6 0.000000108 -0.000000344 -0.000001433 12 6 0.000000187 -0.000001162 0.000001212 13 6 -0.000000080 0.000000374 0.000000190 14 6 -0.000000082 0.000000941 -0.000002458 15 6 0.000000194 -0.000000936 -0.000001424 16 6 0.000000086 -0.000000685 -0.000000073 17 6 -0.000000323 0.000001721 0.000000529 18 6 0.000000190 -0.000001059 -0.000001466 19 6 0.000000117 -0.000000437 -0.000000010 20 6 -0.000000412 0.000002011 0.000000557 21 6 0.000000118 -0.000001502 0.000003494 22 6 0.000000529 -0.000002451 -0.000001791 23 6 -0.000000181 0.000000922 0.000000278 24 6 0.000000137 -0.000000396 -0.000001290 25 6 -0.000000350 0.000000362 0.000004692 26 6 0.000000323 -0.000001168 -0.000001598 27 6 -0.000000151 0.000001049 -0.000000831 28 6 0.000000157 -0.000000507 -0.000001519 29 6 -0.000000177 0.000001684 -0.000000549 30 6 -0.000000075 0.000000914 -0.000000946 31 6 -0.000000476 0.000001473 -0.000000616 32 1 0.000000297 -0.000001184 -0.000001745 33 1 0.000000207 -0.000001246 0.000001272 34 1 0.000000367 -0.000002144 0.000000893 35 1 -0.000000253 0.000001784 -0.000002138 36 1 -0.000000160 0.000001364 -0.000002424 37 1 0.000000021 0.000000607 -0.000003549 38 1 -0.000000317 0.000001384 0.000001603 39 1 -0.000000494 0.000002567 0.000000708 40 1 0.000000247 -0.000001297 -0.000000248 41 1 -0.000000604 0.000003074 0.000000787 42 1 0.000000375 -0.000002609 0.000003216 43 1 0.000000682 -0.000003303 -0.000002005 44 1 -0.000000393 0.000001072 0.000005437 45 1 0.000000487 -0.000002273 -0.000001992 46 1 -0.000000296 0.000001618 -0.000000570 47 1 0.000000254 -0.000001139 -0.000001655 48 1 -0.000000519 0.000002767 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005437 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000049 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 103 DE= 2.64D-11 DEPred=-6.81D-12 R=-3.87D+00 Trust test=-3.87D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 Eigenvalues --- 0.00128 0.00271 0.00315 0.00417 0.00538 Eigenvalues --- 0.00672 0.01009 0.01269 0.01527 0.01591 Eigenvalues --- 0.01820 0.01841 0.02045 0.02116 0.02128 Eigenvalues --- 0.02174 0.02187 0.02198 0.02216 0.02221 Eigenvalues --- 0.02229 0.02237 0.02245 0.02266 0.02277 Eigenvalues --- 0.02292 0.02304 0.02313 0.02330 0.02515 Eigenvalues --- 0.02533 0.02660 0.02918 0.02951 0.03916 Eigenvalues --- 0.04929 0.05051 0.05416 0.05582 0.05683 Eigenvalues --- 0.05714 0.05899 0.06362 0.06672 0.07318 Eigenvalues --- 0.07532 0.08137 0.08511 0.09370 0.12478 Eigenvalues --- 0.14344 0.14821 0.15342 0.15981 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16017 Eigenvalues --- 0.16045 0.16091 0.16169 0.16711 0.16973 Eigenvalues --- 0.17728 0.19279 0.20867 0.21891 0.22084 Eigenvalues --- 0.22658 0.22908 0.23075 0.23819 0.24077 Eigenvalues --- 0.24139 0.24588 0.24856 0.24950 0.25045 Eigenvalues --- 0.25173 0.25864 0.26254 0.26790 0.27296 Eigenvalues --- 0.27831 0.28671 0.29583 0.29918 0.31432 Eigenvalues --- 0.32184 0.32581 0.33974 0.34570 0.34654 Eigenvalues --- 0.34698 0.34800 0.34906 0.34986 0.35163 Eigenvalues --- 0.35514 0.35537 0.35589 0.35627 0.35655 Eigenvalues --- 0.35695 0.35747 0.35823 0.35990 0.36219 Eigenvalues --- 0.36335 0.40602 0.42246 0.42805 0.42895 Eigenvalues --- 0.43185 0.43283 0.44843 0.45964 0.46431 Eigenvalues --- 0.46786 0.47112 0.47592 0.48044 0.48173 Eigenvalues --- 0.48410 0.49401 0.49761 0.50569 0.52370 Eigenvalues --- 0.53054 0.53530 0.55383 0.56405 0.61387 Eigenvalues --- 0.63359 0.66954 1.29877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-6.24203390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34213 0.65787 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 -0.00000 0.00000 -0.00000 2.57976 R33 2.78643 0.00000 -0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 -0.00000 0.00000 -0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 -0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 -0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 -0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 -0.00000 0.00000 0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 -0.00000 -0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 -0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 -0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 -0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 -0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 -0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 -0.00000 -0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A20 1.87173 -0.00000 -0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 0.00000 -0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 0.00000 -0.00000 0.00000 0.00000 1.89761 A25 1.94246 0.00000 0.00000 0.00000 0.00000 1.94246 A26 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 -0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 -0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 -0.00000 -0.00000 0.00000 -0.00000 1.92384 A31 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89636 0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89018 0.00000 -0.00000 0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.232246D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743844 2.565067 2 9 0 -3.543916 -1.092369 1.743317 3 9 0 -7.012265 -1.094045 -1.394643 4 8 0 -0.864934 0.257816 -1.278710 5 7 0 -2.114330 2.041054 0.697256 6 7 0 1.541052 -1.028290 0.241965 7 7 0 -1.823932 2.732773 -0.429235 8 7 0 -3.466208 3.759431 0.714453 9 7 0 8.629798 0.991827 -1.645800 10 6 0 -1.554003 -0.222509 -0.148057 11 6 0 -0.891257 -1.574432 0.258635 12 6 0 -1.417099 0.803483 1.000065 13 6 0 -3.033841 -0.459029 -0.479762 14 6 0 -0.807071 -2.534105 -0.932194 15 6 0 0.474436 -1.400005 0.874073 16 6 0 -3.958614 -0.880198 0.471251 17 6 0 -3.520150 -0.263907 -1.771321 18 6 0 2.646798 -0.984820 1.067098 19 6 0 -5.295200 -1.101232 0.199457 20 6 0 -4.854833 -0.472618 -2.096977 21 6 0 -3.095972 2.667837 1.360321 22 6 0 2.403129 -1.339583 2.362629 23 6 0 -5.719289 -0.887641 -1.100505 24 6 0 3.942753 -0.568977 0.499849 25 6 0 -2.662290 3.750472 -0.374544 26 6 0 5.123745 -0.629167 1.248026 27 6 0 4.000750 -0.101171 -0.816921 28 6 0 6.329858 -0.228374 0.701851 29 6 0 5.202458 0.301264 -1.373866 30 6 0 6.374298 0.240251 -0.615008 31 6 0 7.622238 0.655978 -1.185727 32 1 0 -1.536912 -2.014340 1.022457 33 1 0 -0.359594 1.030085 1.142993 34 1 0 -1.830291 0.414710 1.928981 35 1 0 -0.148695 -2.126454 -1.698749 36 1 0 -1.794597 -2.698536 -1.367327 37 1 0 -0.410375 -3.498515 -0.607857 38 1 0 -1.055012 1.212099 -1.357866 39 1 0 -2.820810 0.053010 -2.534426 40 1 0 -5.976134 -1.427338 0.974998 41 1 0 -5.224466 -0.319203 -3.103416 42 1 0 -3.498453 2.302311 2.294168 43 1 0 3.089276 -1.380427 3.194720 44 1 0 -2.688784 4.508206 -1.144593 45 1 0 5.108290 -0.998699 2.266750 46 1 0 3.087355 -0.056685 -1.396369 47 1 0 7.239447 -0.279378 1.288850 48 1 0 5.237938 0.664102 -2.394576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417495 0.000000 3 F 8.735701 4.677205 0.000000 4 O 4.623914 4.258238 6.295287 0.000000 5 N 5.099325 3.599485 6.180182 2.940301 0.000000 6 N 2.557119 5.302364 8.708733 3.123346 4.794786 7 N 5.968015 4.723350 6.518845 2.786880 1.353436 8 N 7.173876 4.960299 6.370168 4.795898 2.186479 9 N 9.346068 12.807392 15.782524 9.530135 11.046587 10 C 3.869305 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077867 6.358525 2.391915 3.841879 12 C 3.690901 2.944491 6.375039 2.407375 1.452379 13 C 5.021832 2.367145 4.131357 2.419988 2.912265 14 C 3.907869 4.089900 6.386866 2.813938 5.029524 15 C 1.747039 4.122787 7.828881 3.029317 4.309740 16 C 5.222607 1.354674 3.584979 3.732063 3.462105 17 C 6.261441 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228465 9.968430 4.402184 5.653409 19 C 6.520807 2.334647 2.342973 4.864077 4.498855 20 C 7.398285 4.104930 2.352436 4.137920 4.651520 21 C 5.973702 3.806112 6.089247 4.213101 1.340199 22 C 1.716439 5.984313 10.140367 5.146968 5.882993 23 C 7.482402 3.586292 1.341979 4.990851 4.980454 24 C 3.982000 7.607257 11.130014 5.192371 6.598445 25 C 7.103109 5.358704 6.590314 4.030714 2.090724 26 C 4.704289 8.694148 12.429101 6.560138 7.734543 27 C 4.972034 8.028654 11.072762 4.900715 6.654026 28 C 6.077263 9.966070 13.533548 7.478238 8.743834 29 C 6.288565 9.389254 12.294177 6.068294 7.800757 30 C 6.761106 10.281465 13.475468 7.269614 8.776202 31 C 8.190989 11.675573 14.740247 8.497015 10.013232 32 H 2.769559 2.323302 6.055478 3.302971 4.109183 33 H 3.307900 3.873642 7.430313 2.591604 2.073604 34 H 3.421689 2.289600 6.338429 3.353478 2.059810 35 H 4.373710 4.944156 6.947442 2.524713 5.193523 36 H 4.778747 3.913565 5.458864 3.100345 5.179618 37 H 3.806119 4.597459 7.070039 3.842745 5.940842 38 H 5.232146 4.595928 6.388154 0.976243 2.456186 39 H 6.478037 4.487078 4.492565 2.333284 3.859430 40 H 6.916149 2.572587 2.607653 5.834664 5.198116 41 H 8.356037 5.187761 2.591623 4.761094 5.448749 42 H 5.871219 3.439383 6.122862 4.886803 2.129362 43 H 2.452216 6.796233 11.098892 6.191220 6.709797 44 H 8.040921 6.359065 7.080976 4.627119 3.131972 45 H 4.434233 8.668530 12.661862 7.058932 7.991849 46 H 4.900543 7.409725 10.152756 3.966528 5.986761 47 H 6.776526 10.823512 14.525017 8.518330 9.655441 48 H 7.110700 9.865511 12.416055 6.217337 8.093903 6 7 8 9 10 6 N 0.000000 7 N 5.091092 0.000000 8 N 6.943931 2.249249 0.000000 9 N 7.608867 10.667305 12.631064 0.000000 10 C 3.221919 2.980874 4.500700 10.364731 0.000000 11 C 2.492925 4.460388 5.940391 10.043059 1.559592 12 C 3.561006 2.435276 3.608053 10.391160 1.545828 13 C 4.666325 3.413800 4.405508 11.811228 1.534891 14 C 3.026518 5.387669 7.027877 10.099303 2.552696 15 C 1.294373 4.905197 6.494146 8.864567 2.558479 16 C 5.506435 4.292004 4.672020 12.901725 2.568706 17 C 5.500305 3.695732 4.729612 12.215312 2.549987 18 C 1.380366 6.003911 7.746039 6.860264 4.438970 19 C 6.836773 5.210043 5.218858 14.201811 3.858688 20 C 6.832771 4.716169 5.267130 13.571419 3.841395 21 C 6.034407 2.196545 1.321286 12.220452 3.606518 22 C 2.310260 6.499742 7.947676 7.763657 4.817707 23 C 7.384752 5.360206 5.474096 14.481921 4.324253 24 C 2.458788 6.709650 8.583348 5.385936 5.545642 25 C 6.394117 1.319677 1.353617 11.693480 4.130881 26 C 3.742613 7.898485 9.660838 4.826412 6.834233 27 C 2.833885 6.489104 8.544286 4.828019 5.596194 28 C 4.876887 8.748260 10.576657 3.505721 7.929543 29 C 4.217169 7.494980 9.563774 3.506777 6.886706 30 C 5.069898 8.570773 10.535067 2.591270 7.955510 31 C 6.469612 9.701314 11.670293 1.157428 9.276416 32 H 3.324954 4.972411 6.095366 10.932457 2.140340 33 H 2.942994 2.741410 4.157406 9.412120 2.159262 34 H 4.036610 3.306757 3.916435 11.069127 2.190085 35 H 2.797781 5.294353 7.174475 9.316030 2.829231 36 H 4.062769 5.511805 6.988092 11.061841 2.770418 37 H 3.260717 6.392104 7.985261 10.147178 3.500217 38 H 3.783959 1.940630 4.073975 9.691593 1.941836 39 H 5.282366 3.550595 4.970846 11.523344 2.715781 40 H 7.563376 6.043109 5.768032 15.035098 4.718910 41 H 7.580673 5.294283 5.856864 13.992286 4.713363 42 H 6.379738 3.225871 2.149358 12.819329 4.014980 43 H 3.352576 7.361459 8.691619 7.730175 5.837377 44 H 7.104001 2.100444 2.149676 11.862817 4.965931 45 H 4.101929 8.321534 9.928315 5.627722 7.128809 46 H 2.453407 5.730373 7.871944 5.646261 4.809157 47 H 5.841965 9.704108 11.456569 3.487292 8.910258 48 H 4.845875 7.616560 9.747271 3.488951 7.208564 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531710 3.904517 3.077197 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391766 3.825871 4.481562 17 C 3.570613 3.639055 1.393805 3.635757 4.923977 18 C 3.676831 4.440471 5.910914 4.280966 2.220089 19 C 4.429688 4.394152 2.446938 4.845313 5.816620 20 C 4.740552 4.799803 2.435483 4.689437 6.171571 21 C 4.906254 2.534603 3.628644 6.128205 5.434297 22 C 3.915983 4.587315 6.198001 4.752697 2.437069 23 C 5.062493 5.077512 2.789383 5.183537 6.521021 24 C 4.943356 5.555346 7.045892 5.336038 3.586066 25 C 5.647307 3.482068 4.227177 6.576376 6.158369 26 C 6.168684 6.700494 8.340289 6.599752 4.727590 27 C 5.221020 5.785579 7.051753 5.389583 4.120840 28 C 7.358859 7.821062 9.440777 7.676084 5.973972 29 C 6.581539 7.050270 8.319501 6.659492 5.504701 30 C 7.539536 7.976939 9.435060 7.705175 6.302076 31 C 8.918548 9.301024 10.737488 9.016327 7.717571 32 H 1.092618 2.820458 2.629915 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148504 2.583266 34 H 2.761979 1.088466 2.830900 4.234243 3.117336 35 H 2.165059 4.180548 3.548282 1.089608 2.745075 36 H 2.173335 4.243958 2.709038 1.091597 3.443627 37 H 2.164290 4.701711 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778454 3.760831 39 H 3.764696 3.876369 2.128195 3.649035 4.958605 40 H 5.137196 5.075627 3.422139 5.619744 6.451417 41 H 5.626339 5.709205 3.420811 5.397534 7.033210 42 H 5.096078 2.872842 3.941517 6.406549 5.613169 43 H 4.950038 5.467485 7.200233 5.791711 3.496165 44 H 6.496047 4.465614 5.023394 7.292469 6.999137 45 H 6.352838 6.887166 8.609813 6.897986 4.855224 46 H 4.568583 5.174253 6.202507 4.638925 3.713053 47 H 8.297400 8.728790 10.425964 8.646577 6.869732 48 H 7.043976 7.472117 8.564477 6.993513 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633058 6.826975 0.000000 19 C 1.381734 2.781346 7.990099 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758077 4.310711 6.812290 4.515538 4.990887 22 C 6.652828 7.302866 1.365149 8.000025 8.562577 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907545 7.806804 1.474515 9.258147 9.173347 25 C 4.882513 4.336145 7.258632 5.549840 5.060485 26 C 9.118972 9.163339 2.508882 10.482211 10.525472 27 C 8.100479 7.582961 2.482649 9.404671 8.955326 28 C 10.311678 10.155811 3.777637 11.668601 11.532146 29 C 9.419424 8.749930 3.760813 10.707155 10.112907 30 C 10.450092 9.974534 4.269020 11.774553 11.348911 31 C 11.799218 11.195620 5.702844 13.109795 12.561106 32 H 2.730338 3.847395 4.308751 3.954216 4.807949 33 H 4.129571 4.489627 3.619945 5.458294 5.741314 34 H 2.886437 4.124122 4.769261 4.158717 5.113076 35 H 4.558239 3.852409 4.094877 5.580393 5.004148 36 H 3.371897 3.011339 5.346891 4.154565 3.853848 37 H 4.539830 4.635411 4.297726 5.500930 5.579134 38 H 4.019239 2.902833 4.940679 5.075032 4.221752 39 H 3.346577 1.082517 6.628937 3.863807 2.145902 40 H 2.150235 3.863638 8.634771 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696368 4.807718 7.076373 4.381806 5.368627 43 H 7.572335 8.342223 2.208861 8.907804 9.588276 44 H 5.767002 4.884364 7.970781 6.329745 5.514291 45 H 9.243733 9.554889 2.738302 10.607394 10.889568 46 H 7.335657 6.621378 2.669118 8.596800 7.983871 47 H 11.243933 11.186323 4.651800 12.608711 12.560763 48 H 9.755737 8.829142 4.627757 10.990560 10.160941 21 22 23 24 25 21 C 0.000000 22 C 6.877802 0.000000 23 C 5.057556 8.841450 0.000000 24 C 7.794936 2.536577 9.798864 0.000000 25 C 2.090439 7.685002 5.602174 7.940327 0.000000 26 C 8.857009 3.024695 11.097468 1.399334 9.079445 27 C 7.922831 3.767704 9.755928 1.398602 7.708888 28 C 9.882707 4.405924 12.201027 2.419729 9.891844 29 C 9.052093 4.948739 10.989667 2.419707 8.645805 30 C 9.974021 5.208875 12.155768 2.794668 9.697391 31 C 11.198659 6.619078 13.430799 4.228509 10.770581 32 H 4.946473 4.216074 4.823764 5.691126 6.037479 33 H 3.196440 3.838683 6.118601 4.634741 3.873736 34 H 2.646112 4.602982 5.098844 6.028108 4.138329 35 H 6.405434 4.860634 5.737951 4.898930 6.527630 36 H 6.158863 5.777563 4.330559 6.398324 6.582417 37 H 7.007856 4.626076 5.936660 5.362735 7.594299 38 H 3.697733 5.684357 5.121584 5.621476 3.161266 39 H 4.699158 7.294519 3.367809 7.439050 4.285026 40 H 5.021381 8.493837 2.159851 9.967289 6.293850 41 H 5.777356 9.439229 2.140006 9.853111 5.529353 42 H 1.080589 6.935182 5.160593 8.175293 3.149344 43 H 7.616479 1.079278 9.812370 2.940953 8.493897 44 H 3.134861 8.510278 6.188785 8.512300 1.080665 45 H 9.031889 2.728239 11.339630 2.159879 9.482245 46 H 7.297664 4.030392 8.850707 2.142379 6.971155 47 H 10.747655 5.066261 13.191203 3.402144 10.819010 48 H 9.357792 5.889134 11.141964 3.402306 8.718934 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140784 8.073322 7.518211 8.387592 33 H 5.729849 4.912597 6.821078 6.148348 7.004263 34 H 7.064842 6.465845 8.276922 7.770536 8.591716 35 H 6.222859 4.700776 7.165001 5.885083 7.023192 36 H 7.680222 6.374583 8.740135 7.612990 8.713971 37 H 6.504148 5.571686 7.605255 6.821216 7.746626 38 H 6.953990 5.251479 7.800879 6.323434 7.529341 39 H 8.825433 7.036141 9.710169 8.110571 9.395170 40 H 11.131888 10.222911 12.367278 11.552755 12.563524 41 H 11.230165 9.506851 12.165143 10.587590 11.875878 42 H 9.166803 8.467211 10.273049 9.652177 10.496981 43 H 2.914288 4.308195 4.247705 5.307127 5.285073 44 H 9.651572 8.130411 10.352799 8.945537 10.031717 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323013 3.266363 0.000000 34 H 9.955396 2.609241 1.777474 0.000000 35 H 8.269977 3.056907 4.252495 4.737690 0.000000 36 H 9.998126 2.499119 4.718427 4.534228 1.773728 37 H 9.061822 2.475840 4.855540 4.874939 1.772307 38 H 8.696756 4.038326 2.602120 3.469907 3.476140 39 H 10.547028 4.309728 4.531629 4.586280 3.548045 40 H 13.925683 4.478115 6.132917 4.635864 6.449553 41 H 13.025602 5.787433 6.596934 6.114252 5.568007 42 H 11.768171 4.909009 3.577177 2.545421 6.839462 43 H 6.624425 5.149969 4.681331 5.387648 5.914986 44 H 11.007203 6.968968 4.770272 5.190431 7.125858 45 H 4.580119 6.836556 5.939407 7.089126 6.680786 46 H 4.595369 5.573776 4.417113 5.955116 3.853232 47 H 2.673005 8.950169 7.712419 9.118754 8.180592 48 H 2.673250 8.046661 6.631795 8.289463 6.106324 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979967 4.813310 0.000000 39 H 3.160101 4.704806 2.417813 0.000000 40 H 4.958596 6.145964 6.051968 4.946065 0.000000 41 H 4.520977 6.285802 4.772439 2.497970 4.292602 42 H 6.427919 7.183840 4.527287 5.369719 4.667912 43 H 6.811894 5.585109 6.679997 8.355057 9.333328 44 H 7.265418 8.341870 3.684971 4.668815 7.108447 45 H 7.984097 6.705827 7.484101 9.328880 11.167668 46 H 5.551007 4.970117 4.332494 6.017775 9.468311 47 H 9.722220 8.513526 8.833327 10.767390 13.269058 48 H 7.862514 7.240386 6.401273 8.083094 11.894686 41 42 43 44 45 41 H 0.000000 42 H 6.243827 0.000000 43 H 10.483846 7.600771 0.000000 44 H 5.794009 4.164927 9.321567 0.000000 45 H 11.664744 9.218104 2.254609 10.136943 0.000000 46 H 8.489364 7.909349 4.778116 7.366506 4.288357 47 H 13.215246 11.089557 4.697720 11.287709 2.452660 48 H 10.532390 10.049507 6.327486 8.897894 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747188 0.0627368 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4856493829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1452 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 986. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1640 1445. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000585 -0.000002717 -0.000001959 2 9 0.000000399 -0.000002028 -0.000000371 3 9 -0.000000232 0.000001187 0.000000329 4 8 -0.000000261 0.000001306 0.000000527 5 7 0.000000029 -0.000000974 0.000002789 6 7 0.000000143 -0.000000197 -0.000001335 7 7 -0.000000205 0.000000308 0.000003200 8 7 0.000000156 -0.000000921 0.000004763 9 7 -0.000000190 0.000002141 -0.000000633 10 6 0.000000006 0.000000062 0.000000171 11 6 0.000000109 -0.000000318 -0.000001411 12 6 0.000000180 -0.000001169 0.000001207 13 6 -0.000000075 0.000000377 0.000000209 14 6 -0.000000075 0.000000933 -0.000002452 15 6 0.000000178 -0.000000973 -0.000001422 16 6 0.000000078 -0.000000703 -0.000000030 17 6 -0.000000347 0.000001736 0.000000504 18 6 0.000000210 -0.000001060 -0.000001460 19 6 0.000000110 -0.000000445 -0.000000023 20 6 -0.000000430 0.000002018 0.000000566 21 6 0.000000163 -0.000001462 0.000003509 22 6 0.000000521 -0.000002443 -0.000001798 23 6 -0.000000164 0.000000930 0.000000258 24 6 0.000000100 -0.000000399 -0.000001311 25 6 -0.000000397 0.000000365 0.000004748 26 6 0.000000367 -0.000001083 -0.000001566 27 6 -0.000000117 0.000000990 -0.000000886 28 6 0.000000165 -0.000000373 -0.000001627 29 6 -0.000000039 0.000001592 -0.000000502 30 6 0.000000027 0.000000943 -0.000000992 31 6 -0.000000813 0.000001361 -0.000000479 32 1 0.000000286 -0.000001177 -0.000001751 33 1 0.000000193 -0.000001243 0.000001272 34 1 0.000000360 -0.000002161 0.000000904 35 1 -0.000000249 0.000001787 -0.000002145 36 1 -0.000000165 0.000001362 -0.000002430 37 1 0.000000019 0.000000611 -0.000003553 38 1 -0.000000315 0.000001383 0.000001603 39 1 -0.000000499 0.000002571 0.000000709 40 1 0.000000251 -0.000001304 -0.000000249 41 1 -0.000000602 0.000003082 0.000000796 42 1 0.000000379 -0.000002612 0.000003261 43 1 0.000000695 -0.000003298 -0.000001992 44 1 -0.000000391 0.000001060 0.000005433 45 1 0.000000464 -0.000002202 -0.000001947 46 1 -0.000000290 0.000001544 -0.000000591 47 1 0.000000207 -0.000001068 -0.000001627 48 1 -0.000000526 0.000002681 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005433 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000090 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 104 DE= 2.27D-11 DEPred=-8.23D-12 R=-2.76D+00 Trust test=-2.76D+00 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 Eigenvalues --- 0.00081 0.00297 0.00326 0.00347 0.00537 Eigenvalues --- 0.00705 0.01011 0.01286 0.01529 0.01597 Eigenvalues --- 0.01832 0.01846 0.02051 0.02118 0.02132 Eigenvalues --- 0.02174 0.02187 0.02200 0.02217 0.02223 Eigenvalues --- 0.02230 0.02237 0.02246 0.02266 0.02278 Eigenvalues --- 0.02300 0.02313 0.02319 0.02332 0.02508 Eigenvalues --- 0.02534 0.02760 0.02929 0.02972 0.03929 Eigenvalues --- 0.04937 0.05034 0.05436 0.05592 0.05685 Eigenvalues --- 0.05762 0.05873 0.06344 0.06678 0.07322 Eigenvalues --- 0.07574 0.08202 0.08450 0.09372 0.12453 Eigenvalues --- 0.14550 0.14799 0.15208 0.15987 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16020 Eigenvalues --- 0.16056 0.16101 0.16174 0.16710 0.17051 Eigenvalues --- 0.17869 0.19158 0.20576 0.21859 0.22063 Eigenvalues --- 0.22648 0.22875 0.23209 0.23973 0.24156 Eigenvalues --- 0.24203 0.24593 0.24859 0.24967 0.25053 Eigenvalues --- 0.25158 0.25874 0.26279 0.26791 0.27301 Eigenvalues --- 0.28012 0.28623 0.29588 0.29843 0.31524 Eigenvalues --- 0.32223 0.32552 0.33880 0.34570 0.34673 Eigenvalues --- 0.34777 0.34807 0.34970 0.35019 0.35178 Eigenvalues --- 0.35515 0.35537 0.35601 0.35629 0.35671 Eigenvalues --- 0.35711 0.35771 0.35823 0.36005 0.36217 Eigenvalues --- 0.36313 0.40767 0.42269 0.42753 0.42932 Eigenvalues --- 0.43203 0.43294 0.44892 0.46017 0.46493 Eigenvalues --- 0.46768 0.47116 0.47629 0.48060 0.48251 Eigenvalues --- 0.48425 0.49480 0.49865 0.50778 0.52522 Eigenvalues --- 0.53133 0.53580 0.55515 0.56402 0.61347 Eigenvalues --- 0.63458 0.66965 1.30048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.70505692D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42736 0.57264 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 -0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 -0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 -0.00000 0.00000 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-3.13974 D115 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 -0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 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=-1.441216D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743851 2.565062 2 9 0 -3.543912 -1.092370 1.743318 3 9 0 -7.012270 -1.094041 -1.394632 4 8 0 -0.864937 0.257811 -1.278717 5 7 0 -2.114324 2.041052 0.697252 6 7 0 1.541050 -1.028293 0.241962 7 7 0 -1.823933 2.732767 -0.429244 8 7 0 -3.466190 3.759440 0.714459 9 7 0 8.629796 0.991839 -1.645789 10 6 0 -1.554004 -0.222512 -0.148062 11 6 0 -0.891258 -1.574436 0.258629 12 6 0 -1.417095 0.803480 1.000059 13 6 0 -3.033843 -0.459031 -0.479762 14 6 0 -0.807072 -2.534108 -0.932201 15 6 0 0.474434 -1.400010 0.874069 16 6 0 -3.958614 -0.880198 0.471254 17 6 0 -3.520155 -0.263908 -1.771320 18 6 0 2.646796 -0.984823 1.067096 19 6 0 -5.295200 -1.101231 0.199463 20 6 0 -4.854839 -0.472617 -2.096972 21 6 0 -3.095955 2.667844 1.360325 22 6 0 2.403126 -1.339589 2.362627 23 6 0 -5.719293 -0.887639 -1.100498 24 6 0 3.942750 -0.568977 0.499850 25 6 0 -2.662283 3.750473 -0.374546 26 6 0 5.123741 -0.629159 1.248031 27 6 0 4.000751 -0.101176 -0.816922 28 6 0 6.329854 -0.228363 0.701858 29 6 0 5.202459 0.301261 -1.373864 30 6 0 6.374296 0.240257 -0.615002 31 6 0 7.622236 0.655987 -1.185719 32 1 0 -1.536914 -2.014344 1.022451 33 1 0 -0.359590 1.030080 1.142984 34 1 0 -1.830286 0.414708 1.928976 35 1 0 -0.148694 -2.126457 -1.698755 36 1 0 -1.794597 -2.698537 -1.367335 37 1 0 -0.410377 -3.498518 -0.607864 38 1 0 -1.055016 1.212094 -1.357874 39 1 0 -2.820817 0.053008 -2.534428 40 1 0 -5.976133 -1.427336 0.975006 41 1 0 -5.224475 -0.319202 -3.103411 42 1 0 -3.498429 2.302323 2.294178 43 1 0 3.089271 -1.380433 3.194719 44 1 0 -2.688780 4.508204 -1.144597 45 1 0 5.108284 -0.998686 2.266757 46 1 0 3.087357 -0.056696 -1.396373 47 1 0 7.239441 -0.279361 1.288861 48 1 0 5.237940 0.664096 -2.394575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417488 0.000000 3 F 8.735696 4.677205 0.000000 4 O 4.623917 4.258238 6.295287 0.000000 5 N 5.099325 3.599488 6.180183 2.940301 0.000000 6 N 2.557119 5.302360 8.708735 3.123348 4.794782 7 N 5.968017 4.723349 6.518840 2.786878 1.353436 8 N 7.173873 4.960307 6.370183 4.795901 2.186479 9 N 9.346068 12.807386 15.782529 9.530136 11.046575 10 C 3.869305 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358525 2.391915 3.841879 12 C 3.690901 2.944492 6.375039 2.407375 1.452379 13 C 5.021830 2.367145 4.131357 2.419988 2.912266 14 C 3.907868 4.089903 6.386871 2.813936 5.029524 15 C 1.747038 4.122784 7.828880 3.029319 4.309738 16 C 5.222602 1.354674 3.584979 3.732063 3.462107 17 C 6.261440 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228459 9.968430 4.402187 5.653403 19 C 6.520801 2.334647 2.342973 4.864077 4.498856 20 C 7.398282 4.104930 2.352436 4.137920 4.651520 21 C 5.973698 3.806121 6.089261 4.213104 1.340199 22 C 1.716439 5.984306 10.140364 5.146971 5.882989 23 C 7.482398 3.586292 1.341978 4.990851 4.980455 24 C 3.982000 7.607251 11.130015 5.192373 6.598437 25 C 7.103109 5.358707 6.590317 4.030715 2.090724 26 C 4.704289 8.694140 12.429101 6.560140 7.734531 27 C 4.972035 8.028650 11.072767 4.900719 6.654021 28 C 6.077263 9.966062 13.533549 7.478240 8.743821 29 C 6.288565 9.389251 12.294182 6.068297 7.800750 30 C 6.761106 10.281459 13.475471 7.269616 8.776192 31 C 8.190989 11.675567 14.740251 8.497017 10.013220 32 H 2.769559 2.323301 6.055475 3.302971 4.109185 33 H 3.307901 3.873642 7.430313 2.591605 2.073605 34 H 3.421687 2.289600 6.338428 3.353478 2.059810 35 H 4.373709 4.944159 6.947449 2.524712 5.193523 36 H 4.778747 3.913571 5.458870 3.100341 5.179618 37 H 3.806119 4.597461 7.070043 3.842744 5.940842 38 H 5.232150 4.595928 6.388152 0.976243 2.456186 39 H 6.478038 4.487078 4.492565 2.333285 3.859430 40 H 6.916143 2.572587 2.607652 5.834664 5.198118 41 H 8.356035 5.187761 2.591623 4.761094 5.448749 42 H 5.871212 3.439398 6.122883 4.886807 2.129362 43 H 2.452216 6.796224 11.098888 6.191223 6.709792 44 H 8.040922 6.359067 7.080977 4.627119 3.131971 45 H 4.434233 8.668521 12.661860 7.058934 7.991835 46 H 4.900543 7.409724 10.152761 3.966534 5.986760 47 H 6.776526 10.823503 14.525017 8.518331 9.655426 48 H 7.110700 9.865509 12.416062 6.217340 8.093899 6 7 8 9 10 6 N 0.000000 7 N 5.091091 0.000000 8 N 6.943925 2.249249 0.000000 9 N 7.608866 10.667299 12.631043 0.000000 10 C 3.221919 2.980872 4.500704 10.364729 0.000000 11 C 2.492925 4.460387 5.940394 10.043059 1.559592 12 C 3.561001 2.435276 3.608054 10.391151 1.545828 13 C 4.666326 3.413797 4.405517 11.811228 1.534891 14 C 3.026519 5.387666 7.027883 10.099306 2.552696 15 C 1.294373 4.905198 6.494145 8.864567 2.558479 16 C 5.506434 4.292001 4.672031 12.901723 2.568706 17 C 5.500308 3.695727 4.729623 12.215317 2.549987 18 C 1.380366 6.003910 7.746030 6.860264 4.438969 19 C 6.836772 5.210039 5.218871 14.201810 3.858688 20 C 6.832773 4.716164 5.267143 13.571425 3.841395 21 C 6.034400 2.196545 1.321286 12.220432 3.606522 22 C 2.310260 6.499743 7.947667 7.763657 4.817706 23 C 7.384753 5.360201 5.474110 14.481925 4.324253 24 C 2.458788 6.709647 8.583335 5.385936 5.545641 25 C 6.394114 1.319677 1.353617 11.693467 4.130882 26 C 3.742613 7.898479 9.660818 4.826412 6.834231 27 C 2.833885 6.489104 8.544277 4.828018 5.596194 28 C 4.876887 8.748253 10.576635 3.505720 7.929540 29 C 4.217169 7.494979 9.563763 3.506777 6.886705 30 C 5.069898 8.570768 10.535049 2.591270 7.955509 31 C 6.469612 9.701308 11.670273 1.157428 9.276414 32 H 3.324955 4.972410 6.095371 10.932457 2.140340 33 H 2.942987 2.741413 4.157403 9.412108 2.159262 34 H 4.036605 3.306757 3.916435 11.069116 2.190084 35 H 2.797781 5.294350 7.174479 9.316032 2.829231 36 H 4.062770 5.511800 6.988100 11.061844 2.770417 37 H 3.260719 6.392102 7.985266 10.147183 3.500217 38 H 3.783962 1.940628 4.073978 9.691594 1.941836 39 H 5.282370 3.550589 4.970856 11.523351 2.715781 40 H 7.563374 6.043107 5.768045 15.035096 4.718910 41 H 7.580677 5.294277 5.856877 13.992295 4.713363 42 H 6.379729 3.225871 2.149358 12.819303 4.014986 43 H 3.352576 7.361461 8.691608 7.730175 5.837377 44 H 7.104000 2.100444 2.149676 11.862807 4.965931 45 H 4.101930 8.321526 9.928292 5.627721 7.128806 46 H 2.453407 5.730377 7.871943 5.646261 4.809158 47 H 5.841965 9.704100 11.456543 3.487292 8.910255 48 H 4.845875 7.616560 9.747263 3.488951 7.208564 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077199 0.000000 15 C 1.508080 2.906738 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825875 4.481560 17 C 3.570613 3.639055 1.393805 3.635760 4.923978 18 C 3.676831 4.440466 5.910913 4.280967 2.220089 19 C 4.429688 4.394153 2.446938 4.845317 5.816618 20 C 4.740552 4.799803 2.435483 4.689441 6.171572 21 C 4.906258 2.534603 3.628653 6.128211 5.434295 22 C 3.915983 4.587311 6.197999 4.752698 2.437069 23 C 5.062494 5.077512 2.789383 5.183541 6.521020 24 C 4.943356 5.555339 7.045891 5.336040 3.586066 25 C 5.647308 3.482068 4.227179 6.576377 6.158369 26 C 6.168685 6.700484 8.340287 6.599756 4.727590 27 C 5.221020 5.785575 7.051755 5.389583 4.120840 28 C 7.358860 7.821051 9.440776 7.676088 5.973973 29 C 6.581539 7.050264 8.319503 6.659493 5.504701 30 C 7.539537 7.976930 9.435061 7.705177 6.302077 31 C 8.918548 9.301015 10.737488 9.016330 7.717571 32 H 1.092618 2.820460 2.629913 2.150229 2.108304 33 H 2.801475 1.090914 3.464447 4.148502 2.583263 34 H 2.761979 1.088466 2.830900 4.234244 3.117333 35 H 2.165059 4.180546 3.548287 1.089608 2.745075 36 H 2.173335 4.243959 2.709041 1.091597 3.443627 37 H 2.164290 4.701711 4.017147 1.092084 2.717123 38 H 3.225623 2.420313 2.734867 3.778452 3.760834 39 H 3.764696 3.876369 2.128195 3.649036 4.958608 40 H 5.137196 5.075627 3.422139 5.619748 6.451415 41 H 5.626339 5.709205 3.420811 5.397537 7.033211 42 H 5.096083 2.872842 3.941530 6.406558 5.613165 43 H 4.950038 5.467481 7.200231 5.791712 3.496165 44 H 6.496048 4.465614 5.023395 7.292468 6.999138 45 H 6.352839 6.887155 8.609810 6.897992 4.855224 46 H 4.568582 5.174251 6.202511 4.638923 3.713053 47 H 8.297401 8.728778 10.425962 8.646582 6.869732 48 H 7.043975 7.472113 8.564480 6.993513 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633055 6.826977 0.000000 19 C 1.381734 2.781346 7.990097 0.000000 20 C 2.750477 1.389601 8.157709 2.421299 0.000000 21 C 3.758089 4.310721 6.812279 4.515552 4.990899 22 C 6.652824 7.302867 1.365149 8.000020 8.562577 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907543 7.806807 1.474515 9.258146 9.173350 25 C 4.882516 4.336147 7.258628 5.549844 5.060488 26 C 9.118967 9.163341 2.508882 10.482208 10.525474 27 C 8.100478 7.582966 2.482649 9.404672 8.955332 28 C 10.311675 10.155814 3.777637 11.668598 11.532150 29 C 9.419424 8.749936 3.760813 10.707156 10.112913 30 C 10.450090 9.974538 4.269020 11.774552 11.348916 31 C 11.799216 11.195624 5.702844 13.109794 12.561112 32 H 2.730336 3.847392 4.308751 3.954213 4.807947 33 H 4.129571 4.489627 3.619938 5.458294 5.741314 34 H 2.886437 4.124121 4.769254 4.158716 5.113075 35 H 4.558244 3.852415 4.094878 5.580399 5.004155 36 H 3.371903 3.011340 5.346892 4.154572 3.853851 37 H 4.539832 4.635413 4.297728 5.500933 5.579136 38 H 4.019238 2.902832 4.940682 5.075031 4.221750 39 H 3.346577 1.082517 6.628941 3.863807 2.145902 40 H 2.150235 3.863638 8.634767 1.082349 3.406734 41 H 3.833451 2.163846 8.932698 3.394930 1.083091 42 H 3.696385 4.807732 7.076358 4.381826 5.368644 43 H 7.572330 8.342223 2.208861 8.907799 9.588275 44 H 5.767004 4.884365 7.970778 6.329746 5.514291 45 H 9.243728 9.554890 2.738302 10.607389 10.889569 46 H 7.335659 6.621385 2.669118 8.596803 7.983878 47 H 11.243928 11.186325 4.651800 12.608707 12.560766 48 H 9.755738 8.829149 4.627757 10.990563 10.160949 21 22 23 24 25 21 C 0.000000 22 C 6.877792 0.000000 23 C 5.057570 8.841447 0.000000 24 C 7.794921 2.536577 9.798865 0.000000 25 C 2.090439 7.684999 5.602178 7.940320 0.000000 26 C 8.856988 3.024695 11.097468 1.399334 9.079433 27 C 7.922822 3.767705 9.755931 1.398602 7.708885 28 C 9.882685 4.405924 12.201028 2.419729 9.891831 29 C 9.052081 4.948739 10.989671 2.419707 8.645800 30 C 9.974003 5.208875 12.155770 2.794668 9.697381 31 C 11.198639 6.619077 13.430802 4.228509 10.770570 32 H 4.946479 4.216074 4.823761 5.691126 6.037481 33 H 3.196436 3.838679 6.118601 4.634731 3.873736 34 H 2.646111 4.602975 5.098843 6.028099 4.138329 35 H 6.405438 4.860634 5.737958 4.898931 6.527630 36 H 6.158872 5.777563 4.330565 6.398325 6.582418 37 H 7.007861 4.626078 5.936663 5.362739 7.594300 38 H 3.697735 5.684360 5.121582 5.621478 3.161267 39 H 4.699167 7.294522 3.367809 7.439055 4.285028 40 H 5.021394 8.493831 2.159851 9.967286 6.293854 41 H 5.777368 9.439229 2.140006 9.853116 5.529356 42 H 1.080589 6.935168 5.160612 8.175275 3.149344 43 H 7.616467 1.079278 9.812367 2.940953 8.493894 44 H 3.134861 8.510277 6.188786 8.512295 1.080665 45 H 9.031865 2.728239 11.339628 2.159879 9.482231 46 H 7.297661 4.030392 8.850712 2.142379 6.971157 47 H 10.747629 5.066261 13.191203 3.402144 10.818994 48 H 9.357783 5.889134 11.141970 3.402305 8.718932 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140784 8.073323 7.518211 8.387593 33 H 5.729836 4.912590 6.821065 6.148340 7.004252 34 H 7.064830 6.465839 8.276910 7.770529 8.591706 35 H 6.222862 4.700775 7.165004 5.885083 7.023194 36 H 7.680226 6.374582 8.740139 7.612990 8.713973 37 H 6.504155 5.571687 7.605262 6.821218 7.746630 38 H 6.953991 5.251484 7.800879 6.323437 7.529342 39 H 8.825437 7.036148 9.710175 8.110579 9.395177 40 H 11.131883 10.222911 12.367274 11.552755 12.563522 41 H 11.230169 9.506858 12.165149 10.587599 11.875885 42 H 9.166778 8.467198 10.273023 9.652161 10.496958 43 H 2.914288 4.308196 4.247704 5.307128 5.285073 44 H 9.651562 8.130410 10.352788 8.945534 10.031709 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323001 3.266365 0.000000 34 H 9.955385 2.609244 1.777474 0.000000 35 H 8.269978 3.056907 4.252491 4.737690 0.000000 36 H 9.998128 2.499119 4.718425 4.534230 1.773728 37 H 9.061826 2.475840 4.855538 4.874940 1.772307 38 H 8.696757 4.038326 2.602122 3.469907 3.476139 39 H 10.547035 4.309726 4.531630 4.586279 3.548050 40 H 13.925681 4.478113 6.132917 4.635864 6.449559 41 H 13.025610 5.787430 6.596934 6.114251 5.568014 42 H 11.768147 4.909017 3.577172 2.545420 6.839468 43 H 6.624425 5.149969 4.681328 5.387641 5.914985 44 H 11.007194 6.968969 4.770273 5.190431 7.125858 45 H 4.580118 6.836557 5.939394 7.089113 6.680791 46 H 4.595369 5.573775 4.417110 5.955114 3.853229 47 H 2.673004 8.950170 7.712405 9.118740 8.180596 48 H 2.673249 8.046661 6.631788 8.289458 6.106323 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979963 4.813309 0.000000 39 H 3.160100 4.704806 2.417811 0.000000 40 H 4.958604 6.145967 6.051968 4.946065 0.000000 41 H 4.520979 6.285805 4.772437 2.497970 4.292602 42 H 6.427933 7.183848 4.527289 5.369731 4.667932 43 H 6.811895 5.585111 6.680001 8.355059 9.333321 44 H 7.265417 8.341870 3.684971 4.668815 7.108449 45 H 7.984102 6.705836 7.484100 9.328884 11.167661 46 H 5.551004 4.970114 4.332501 6.017784 9.468312 47 H 9.722224 8.513534 8.833326 10.767395 13.269052 48 H 7.862513 7.240386 6.401277 8.083103 11.894688 41 42 43 44 45 41 H 0.000000 42 H 6.243844 0.000000 43 H 10.483846 7.600754 0.000000 44 H 5.794009 4.164927 9.321566 0.000000 45 H 11.664746 9.218075 2.254608 10.136931 0.000000 46 H 8.489372 7.909343 4.778117 7.366510 4.288357 47 H 13.215250 11.089527 4.697719 11.287695 2.452660 48 H 10.532400 10.049494 6.327486 8.897894 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747187 0.0627368 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4856610298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3042 2461. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2832 2486. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000564 -0.000002730 -0.000001908 2 9 0.000000386 -0.000002024 -0.000000366 3 9 -0.000000253 0.000001179 0.000000310 4 8 -0.000000261 0.000001308 0.000000523 5 7 0.000000072 -0.000000822 0.000002666 6 7 0.000000056 -0.000000223 -0.000001280 7 7 -0.000000227 0.000000405 0.000003471 8 7 -0.000000069 -0.000000892 0.000004757 9 7 -0.000000456 0.000002039 -0.000000531 10 6 -0.000000036 0.000000088 0.000000204 11 6 0.000000135 -0.000000352 -0.000001388 12 6 0.000000152 -0.000001116 0.000001228 13 6 -0.000000092 0.000000351 0.000000194 14 6 -0.000000090 0.000000941 -0.000002446 15 6 0.000000263 -0.000000913 -0.000001515 16 6 0.000000174 -0.000000669 -0.000000067 17 6 -0.000000341 0.000001725 0.000000514 18 6 0.000000280 -0.000001064 -0.000001498 19 6 0.000000060 -0.000000454 -0.000000032 20 6 -0.000000386 0.000002021 0.000000545 21 6 0.000000199 -0.000001702 0.000003569 22 6 0.000000518 -0.000002425 -0.000001821 23 6 -0.000000163 0.000000924 0.000000301 24 6 0.000000123 -0.000000392 -0.000001291 25 6 -0.000000138 0.000000237 0.000004543 26 6 0.000000247 -0.000001147 -0.000001594 27 6 -0.000000183 0.000001006 -0.000000799 28 6 0.000000113 -0.000000568 -0.000001277 29 6 -0.000000422 0.000001643 -0.000000672 30 6 -0.000000172 0.000000868 -0.000000898 31 6 0.000000015 0.000001653 -0.000000832 32 1 0.000000292 -0.000001173 -0.000001744 33 1 0.000000176 -0.000001263 0.000001257 34 1 0.000000370 -0.000002147 0.000000898 35 1 -0.000000252 0.000001782 -0.000002145 36 1 -0.000000165 0.000001367 -0.000002425 37 1 0.000000018 0.000000608 -0.000003556 38 1 -0.000000308 0.000001392 0.000001588 39 1 -0.000000508 0.000002568 0.000000716 40 1 0.000000254 -0.000001303 -0.000000232 41 1 -0.000000604 0.000003076 0.000000790 42 1 0.000000343 -0.000002607 0.000003259 43 1 0.000000696 -0.000003303 -0.000001988 44 1 -0.000000418 0.000001107 0.000005435 45 1 0.000000496 -0.000002228 -0.000001988 46 1 -0.000000257 0.000001587 -0.000000580 47 1 0.000000292 -0.000001102 -0.000001630 48 1 -0.000000494 0.000002744 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005435 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000027 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 105 DE= -3.09D-11 DEPred=-1.44D-11 R= 2.15D+00 Trust test= 2.15D+00 RLast= 3.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 Eigenvalues --- 0.00101 0.00271 0.00304 0.00378 0.00544 Eigenvalues --- 0.00645 0.01005 0.01301 0.01529 0.01596 Eigenvalues --- 0.01816 0.01838 0.02051 0.02117 0.02133 Eigenvalues --- 0.02174 0.02187 0.02201 0.02216 0.02222 Eigenvalues --- 0.02228 0.02237 0.02245 0.02266 0.02276 Eigenvalues --- 0.02295 0.02306 0.02313 0.02330 0.02518 Eigenvalues --- 0.02534 0.02680 0.02920 0.02959 0.03919 Eigenvalues --- 0.04922 0.05055 0.05410 0.05584 0.05681 Eigenvalues --- 0.05720 0.05892 0.06386 0.06686 0.07314 Eigenvalues --- 0.07554 0.08121 0.08518 0.09381 0.12474 Eigenvalues --- 0.14257 0.14869 0.15449 0.15982 0.15996 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16016 Eigenvalues --- 0.16037 0.16087 0.16165 0.16713 0.16969 Eigenvalues --- 0.17781 0.19244 0.20737 0.21865 0.22107 Eigenvalues --- 0.22649 0.22917 0.23100 0.23834 0.24128 Eigenvalues --- 0.24152 0.24599 0.24855 0.24950 0.25038 Eigenvalues --- 0.25160 0.25870 0.26247 0.26749 0.27326 Eigenvalues --- 0.27679 0.28729 0.29580 0.29905 0.31547 Eigenvalues --- 0.32257 0.32596 0.33968 0.34560 0.34627 Eigenvalues --- 0.34686 0.34807 0.34892 0.34983 0.35143 Eigenvalues --- 0.35514 0.35538 0.35605 0.35627 0.35660 Eigenvalues --- 0.35687 0.35738 0.35827 0.36003 0.36224 Eigenvalues --- 0.36372 0.40523 0.42240 0.42781 0.42976 Eigenvalues --- 0.43262 0.43323 0.44823 0.45792 0.46453 Eigenvalues --- 0.46840 0.47108 0.47575 0.48097 0.48161 Eigenvalues --- 0.48422 0.49365 0.49625 0.50620 0.52328 Eigenvalues --- 0.53082 0.53590 0.55376 0.56507 0.61608 Eigenvalues --- 0.63309 0.67099 1.29776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-9.25325616D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01290649D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 0.00000 0.00000 1.94247 A26 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 -0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 0.00000 0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 -0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 0.00000 0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 0.00000 0.00000 0.00000 0.00000 2.16126 A42 2.13087 -0.00000 0.00000 -0.00000 -0.00000 2.13087 A43 2.05873 -0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A46 2.07484 -0.00000 0.00000 -0.00000 -0.00000 2.07484 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 0.00000 -0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 0.00000 0.00000 2.12558 A51 2.06758 -0.00000 0.00000 0.00000 0.00000 2.06758 A52 2.12267 0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A55 2.14383 0.00000 0.00000 -0.00000 -0.00000 2.14383 A56 2.21121 0.00000 0.00000 0.00000 0.00000 2.21122 A57 1.92338 -0.00000 0.00000 0.00000 0.00000 1.92338 A58 2.11000 0.00000 0.00000 -0.00000 -0.00000 2.11000 A59 2.24979 -0.00000 0.00000 0.00000 0.00000 2.24979 A60 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 A61 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A62 2.13127 -0.00000 0.00000 -0.00000 -0.00000 2.13127 A63 2.12227 -0.00000 0.00000 0.00000 0.00000 2.12227 A64 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 0.00000 0.00000 -0.00000 -0.00000 2.07461 A66 1.99955 -0.00000 0.00000 0.00000 0.00000 1.99955 A67 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A68 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07412 -0.00000 0.00000 -0.00000 -0.00000 2.07412 A72 2.10834 0.00000 0.00000 0.00000 0.00000 2.10835 A73 2.07450 0.00000 0.00000 -0.00000 -0.00000 2.07450 A74 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A75 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A76 2.09934 0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A78 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A79 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A80 2.09274 -0.00000 0.00000 0.00000 0.00000 2.09274 A81 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A82 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.12155 -0.00000 0.00000 -0.00000 -0.00000 3.12154 D3 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D4 3.13165 0.00000 0.00000 0.00000 0.00000 3.13165 D5 -2.81277 -0.00000 0.00000 0.00000 0.00000 -2.81277 D6 -0.73142 0.00000 0.00000 0.00000 0.00000 -0.73142 D7 1.38944 0.00000 0.00000 0.00000 0.00000 1.38944 D8 3.11486 -0.00000 0.00000 -0.00001 -0.00001 3.11485 D9 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98062 -0.00000 0.00000 -0.00001 -0.00001 -0.98063 D11 1.10874 -0.00000 0.00000 -0.00001 -0.00001 1.10873 D12 -3.11478 -0.00000 0.00000 -0.00001 -0.00001 -3.11479 D13 2.12783 -0.00000 0.00000 -0.00002 -0.00002 2.12782 D14 -2.06599 -0.00000 0.00000 -0.00002 -0.00002 -2.06601 D15 -0.00633 -0.00000 0.00000 -0.00002 -0.00002 -0.00634 D16 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D17 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D18 -3.11583 0.00000 0.00000 0.00001 0.00001 -3.11582 D19 0.03123 0.00000 0.00000 0.00001 0.00001 0.03124 D20 -0.00661 0.00000 0.00000 -0.00000 -0.00000 -0.00661 D21 -3.12022 0.00000 0.00000 0.00000 0.00000 -3.12021 D22 0.00308 -0.00000 0.00000 0.00000 0.00000 0.00308 D23 -3.13378 -0.00000 0.00000 -0.00000 -0.00000 -3.13378 D24 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D25 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D26 0.00675 -0.00000 0.00000 0.00000 0.00000 0.00675 D27 -3.14058 0.00000 0.00000 -0.00000 -0.00000 -3.14058 D28 -0.00711 0.00000 0.00000 -0.00000 -0.00000 -0.00711 D29 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D30 -0.91077 -0.00000 0.00000 -0.00001 -0.00001 -0.91078 D31 1.25731 -0.00000 0.00000 -0.00001 -0.00001 1.25731 D32 -2.97767 -0.00000 0.00000 -0.00001 -0.00001 -2.97768 D33 -2.98016 -0.00000 0.00000 -0.00001 -0.00001 -2.98016 D34 -0.81207 -0.00000 0.00000 -0.00001 -0.00001 -0.81208 D35 1.23613 -0.00000 0.00000 -0.00001 -0.00001 1.23613 D36 1.18264 -0.00000 0.00000 -0.00001 -0.00001 1.18263 D37 -2.93246 -0.00000 0.00000 -0.00001 -0.00001 -2.93247 D38 -0.88426 -0.00000 0.00000 -0.00001 -0.00001 -0.88427 D39 1.16944 0.00000 0.00000 0.00000 0.00000 1.16944 D40 -0.91659 -0.00000 0.00000 0.00000 0.00000 -0.91659 D41 -3.01852 -0.00000 0.00000 0.00000 0.00000 -3.01852 D42 -3.06352 0.00000 0.00000 0.00000 0.00000 -3.06351 D43 1.13364 0.00000 0.00000 0.00000 0.00000 1.13364 D44 -0.96829 0.00000 0.00000 0.00000 0.00000 -0.96829 D45 -0.95309 0.00000 0.00000 0.00000 0.00000 -0.95309 D46 -3.03913 -0.00000 0.00000 0.00000 0.00000 -3.03912 D47 1.14213 -0.00000 0.00000 0.00000 0.00000 1.14213 D48 -3.09324 -0.00000 0.00000 0.00000 0.00000 -3.09323 D49 0.05333 -0.00000 0.00000 0.00000 0.00000 0.05334 D50 1.13171 -0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00490 -0.00000 0.00000 0.00000 0.00000 -2.00490 D52 -0.98601 -0.00000 0.00000 0.00000 0.00000 -0.98601 D53 2.16056 -0.00000 0.00000 0.00000 0.00000 2.16056 D54 1.12515 0.00000 0.00000 -0.00000 -0.00000 1.12514 D55 -0.97777 0.00000 0.00000 -0.00000 -0.00000 -0.97777 D56 -3.06705 0.00000 0.00000 -0.00000 -0.00000 -3.06705 D57 -1.07359 -0.00000 0.00000 -0.00000 -0.00000 -1.07359 D58 3.10669 -0.00000 0.00000 -0.00000 -0.00000 3.10669 D59 1.01741 -0.00000 0.00000 -0.00000 -0.00000 1.01741 D60 -3.11878 -0.00000 0.00000 -0.00000 -0.00000 -3.11878 D61 1.06149 -0.00000 0.00000 -0.00000 -0.00000 1.06149 D62 -1.02779 -0.00000 0.00000 -0.00000 -0.00000 -1.02779 D63 1.94484 -0.00000 0.00000 -0.00001 -0.00001 1.94484 D64 -1.22663 -0.00000 0.00000 -0.00001 -0.00001 -1.22664 D65 -2.15643 -0.00000 0.00000 -0.00001 -0.00001 -2.15643 D66 0.95528 -0.00000 0.00000 -0.00001 -0.00001 0.95527 D67 -0.09338 -0.00000 0.00000 -0.00001 -0.00001 -0.09338 D68 3.01833 -0.00000 0.00000 -0.00001 -0.00001 3.01832 D69 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D70 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D71 3.13669 -0.00000 0.00000 0.00000 0.00000 3.13669 D72 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D73 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D74 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D75 0.00346 -0.00000 0.00000 -0.00000 -0.00000 0.00346 D76 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12984 D77 -3.13914 0.00000 0.00000 -0.00000 -0.00000 -3.13914 D78 0.00262 0.00000 0.00000 -0.00000 -0.00000 0.00262 D79 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13980 -0.00000 0.00000 0.00000 0.00000 -3.13980 D81 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14096 -0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13258 0.00000 0.00000 0.00000 0.00000 3.13258 D84 -0.00782 0.00000 0.00000 0.00000 0.00000 -0.00782 D85 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D86 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D87 3.13831 0.00000 0.00000 0.00000 0.00000 3.13832 D88 0.00275 0.00000 0.00000 -0.00000 -0.00000 0.00275 D89 -3.03094 -0.00000 0.00000 -0.00002 -0.00002 -3.03096 D90 0.11137 -0.00000 0.00000 -0.00002 -0.00002 0.11135 D91 0.11601 -0.00000 0.00000 -0.00002 -0.00002 0.11599 D92 -3.02487 -0.00000 0.00000 -0.00002 -0.00002 -3.02489 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D95 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D96 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D97 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D100 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D101 -3.13575 -0.00000 0.00000 -0.00000 -0.00000 -3.13575 D102 0.01327 -0.00000 0.00000 -0.00000 -0.00000 0.01326 D103 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D104 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D107 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D108 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D109 -0.00278 -0.00000 0.00000 0.00000 0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13150 -0.00000 0.00000 0.00000 0.00000 3.13150 D112 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00646 D113 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.839991D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743837 2.565066 2 9 0 -3.543918 -1.092375 1.743313 3 9 0 -7.012261 -1.094046 -1.394654 4 8 0 -0.864934 0.257827 -1.278705 5 7 0 -2.114337 2.041053 0.697267 6 7 0 1.541054 -1.028288 0.241963 7 7 0 -1.823939 2.732779 -0.429220 8 7 0 -3.466223 3.759425 0.714468 9 7 0 8.629805 0.991805 -1.645808 10 6 0 -1.554003 -0.222504 -0.148055 11 6 0 -0.891255 -1.574428 0.258633 12 6 0 -1.417103 0.803484 1.000072 13 6 0 -3.033841 -0.459026 -0.479763 14 6 0 -0.807069 -2.534097 -0.932199 15 6 0 0.474438 -1.400000 0.874072 16 6 0 -3.958614 -0.880200 0.471247 17 6 0 -3.520147 -0.263900 -1.771322 18 6 0 2.646800 -0.984817 1.067096 19 6 0 -5.295199 -1.101236 0.199450 20 6 0 -4.854829 -0.472613 -2.096981 21 6 0 -3.095984 2.667829 1.360332 22 6 0 2.403130 -1.339578 2.362628 23 6 0 -5.719287 -0.887641 -1.100512 24 6 0 3.942755 -0.568977 0.499847 25 6 0 -2.662302 3.750474 -0.374527 26 6 0 5.123743 -0.629140 1.248034 27 6 0 4.000759 -0.101203 -0.816934 28 6 0 6.329857 -0.228352 0.701858 29 6 0 5.202468 0.301225 -1.373881 30 6 0 6.374302 0.240241 -0.615013 31 6 0 7.622244 0.655961 -1.185734 32 1 0 -1.536910 -2.014338 1.022454 33 1 0 -0.359599 1.030088 1.143001 34 1 0 -1.830294 0.414706 1.928986 35 1 0 -0.148693 -2.126443 -1.698753 36 1 0 -1.794594 -2.698528 -1.367332 37 1 0 -0.410371 -3.498507 -0.607865 38 1 0 -1.055015 1.212109 -1.357858 39 1 0 -2.820807 0.053021 -2.534425 40 1 0 -5.976134 -1.427346 0.974988 41 1 0 -5.224461 -0.319195 -3.103421 42 1 0 -3.498466 2.302297 2.294177 43 1 0 3.089276 -1.380423 3.194719 44 1 0 -2.688797 4.508210 -1.144573 45 1 0 5.108283 -0.998643 2.266768 46 1 0 3.087368 -0.056739 -1.396390 47 1 0 7.239442 -0.279334 1.288865 48 1 0 5.237952 0.664038 -2.394600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417497 0.000000 3 F 8.735702 4.677205 0.000000 4 O 4.623911 4.258238 6.295287 0.000000 5 N 5.099320 3.599484 6.180181 2.940301 0.000000 6 N 2.557119 5.302367 8.708733 3.123347 4.794793 7 N 5.968010 4.723349 6.518845 2.786880 1.353436 8 N 7.173871 4.960294 6.370162 4.795897 2.186479 9 N 9.346069 12.807399 15.782525 9.530139 11.046606 10 C 3.869303 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077868 6.358525 2.391915 3.841879 12 C 3.690896 2.944491 6.375039 2.407375 1.452379 13 C 5.021831 2.367145 4.131357 2.419988 2.912264 14 C 3.907871 4.089899 6.386864 2.813939 5.029524 15 C 1.747039 4.122790 7.828881 3.029315 4.309740 16 C 5.222607 1.354674 3.584979 3.732063 3.462104 17 C 6.261440 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228469 9.968431 4.402184 5.653414 19 C 6.520808 2.334647 2.342973 4.864077 4.498854 20 C 7.398284 4.104930 2.352436 4.137920 4.651520 21 C 5.973697 3.806107 6.089243 4.213100 1.340199 22 C 1.716439 5.984316 10.140367 5.146965 5.882993 23 C 7.482403 3.586292 1.341978 4.990851 4.980454 24 C 3.982000 7.607261 11.130014 5.192372 6.598454 25 C 7.103104 5.358701 6.590310 4.030714 2.090724 26 C 4.704289 8.694149 12.429100 6.560134 7.734538 27 C 4.972035 8.028663 11.072764 4.900724 6.654057 28 C 6.077263 9.966072 13.533547 7.478236 8.743834 29 C 6.288566 9.389264 12.294178 6.068303 7.800788 30 C 6.761107 10.281471 13.475468 7.269617 8.776218 31 C 8.190990 11.675579 14.740248 8.497019 10.013250 32 H 2.769560 2.323303 6.055479 3.302971 4.109181 33 H 3.307895 3.873643 7.430313 2.591603 2.073604 34 H 3.421684 2.289601 6.338430 3.353478 2.059810 35 H 4.373712 4.944155 6.947437 2.524715 5.193524 36 H 4.778749 3.913563 5.458860 3.100348 5.179617 37 H 3.806123 4.597459 7.070037 3.842746 5.940841 38 H 5.232142 4.595927 6.388153 0.976243 2.456186 39 H 6.478035 4.487078 4.492565 2.333285 3.859431 40 H 6.916151 2.572587 2.607653 5.834664 5.198115 41 H 8.356036 5.187761 2.591623 4.761094 5.448749 42 H 5.871215 3.439377 6.122857 4.886802 2.129362 43 H 2.452215 6.796235 11.098893 6.191217 6.709796 44 H 8.040916 6.359062 7.080972 4.627119 3.131971 45 H 4.434233 8.668528 12.661861 7.058925 7.991829 46 H 4.900544 7.409738 10.152759 3.966546 5.986807 47 H 6.776526 10.823512 14.525015 8.518325 9.655432 48 H 7.110701 9.865523 12.416058 6.217351 8.093947 6 7 8 9 10 6 N 0.000000 7 N 5.091098 0.000000 8 N 6.943938 2.249249 0.000000 9 N 7.608866 10.667326 12.631093 0.000000 10 C 3.221922 2.980875 4.500698 10.364737 0.000000 11 C 2.492925 4.460389 5.940389 10.043059 1.559592 12 C 3.561012 2.435276 3.608053 10.391174 1.545828 13 C 4.666327 3.413800 4.405504 11.811232 1.534891 14 C 3.026516 5.387671 7.027875 10.099297 2.552696 15 C 1.294373 4.905198 6.494147 8.864567 2.558479 16 C 5.506437 4.292003 4.672014 12.901729 2.568706 17 C 5.500305 3.695733 4.729609 12.215313 2.549987 18 C 1.380366 6.003914 7.746046 6.860265 4.438971 19 C 6.836774 5.210042 5.218852 14.201814 3.858688 20 C 6.832770 4.716169 5.267125 13.571420 3.841395 21 C 6.034414 2.196545 1.321286 12.220477 3.606516 22 C 2.310259 6.499740 7.947677 7.763658 4.817706 23 C 7.384752 5.360205 5.474090 14.481923 4.324253 24 C 2.458788 6.709659 8.583361 5.385936 5.545645 25 C 6.394124 1.319677 1.353617 11.693506 4.130880 26 C 3.742614 7.898478 9.660833 4.826412 6.834231 27 C 2.833884 6.489136 8.544323 4.828019 5.596204 28 C 4.876888 8.748258 10.576658 3.505721 7.929542 29 C 4.217168 7.495014 9.563814 3.506777 6.886715 30 C 5.069898 8.570789 10.535090 2.591270 7.955515 31 C 6.469612 9.701333 11.670319 1.157428 9.276421 32 H 3.324954 4.972410 6.095363 10.932457 2.140340 33 H 2.943002 2.741410 4.157407 9.412136 2.159262 34 H 4.036616 3.306757 3.916435 11.069141 2.190085 35 H 2.797779 5.294355 7.174474 9.316024 2.829231 36 H 4.062767 5.511806 6.988089 11.061836 2.770418 37 H 3.260713 6.392105 7.985259 10.147167 3.500217 38 H 3.783963 1.940631 4.073975 9.691603 1.941836 39 H 5.282365 3.550596 4.970844 11.523344 2.715781 40 H 7.563378 6.043108 5.768025 15.035103 4.718909 41 H 7.580672 5.294283 5.856860 13.992285 4.713363 42 H 6.379744 3.225871 2.149358 12.819353 4.014978 43 H 3.352576 7.361457 8.691620 7.730177 5.837376 44 H 7.104008 2.100444 2.149675 11.862845 4.965930 45 H 4.101932 8.321512 9.928293 5.627721 7.128803 46 H 2.453405 5.730424 7.871999 5.646261 4.809173 47 H 5.841966 9.704098 11.456560 3.487292 8.910255 48 H 4.845873 7.616608 9.747327 3.488952 7.208577 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531709 3.904518 3.077196 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391766 3.825870 4.481563 17 C 3.570612 3.639055 1.393805 3.635755 4.923976 18 C 3.676832 4.440475 5.910914 4.280965 2.220089 19 C 4.429688 4.394153 2.446938 4.845311 5.816621 20 C 4.740552 4.799804 2.435483 4.689435 6.171571 21 C 4.906252 2.534603 3.628640 6.128203 5.434298 22 C 3.915983 4.587315 6.198000 4.752698 2.437069 23 C 5.062493 5.077513 2.789384 5.183535 6.521021 24 C 4.943356 5.555354 7.045893 5.336036 3.586066 25 C 5.647307 3.482067 4.227174 6.576376 6.158370 26 C 6.168686 6.700490 8.340287 6.599758 4.727591 27 C 5.221019 5.785603 7.051760 5.389570 4.120839 28 C 7.358861 7.821062 9.440777 7.676087 5.973973 29 C 6.581538 7.050293 8.319508 6.659479 5.504701 30 C 7.539536 7.976951 9.435063 7.705170 6.302077 31 C 8.918548 9.301038 10.737491 9.016322 7.717571 32 H 1.092618 2.820457 2.629915 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148505 2.583267 34 H 2.761979 1.088466 2.830901 4.234243 3.117337 35 H 2.165059 4.180549 3.548280 1.089608 2.745075 36 H 2.173335 4.243958 2.709037 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225624 2.420313 2.734867 3.778455 3.760831 39 H 3.764696 3.876370 2.128195 3.649034 4.958604 40 H 5.137197 5.075627 3.422139 5.619742 6.451419 41 H 5.626338 5.709205 3.420811 5.397532 7.033209 42 H 5.096075 2.872842 3.941513 6.406546 5.613169 43 H 4.950038 5.467484 7.200233 5.791712 3.496165 44 H 6.496047 4.465614 5.023392 7.292469 6.999138 45 H 6.352842 6.887151 8.609808 6.898000 4.855226 46 H 4.568580 5.174289 6.202518 4.638902 3.713051 47 H 8.297402 8.728784 10.425961 8.646584 6.869733 48 H 7.043973 7.472148 8.564487 6.993494 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633060 6.826974 0.000000 19 C 1.381734 2.781346 7.990101 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758073 4.310708 6.812296 4.515533 4.990884 22 C 6.652829 7.302865 1.365149 8.000026 8.562576 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907548 7.806804 1.474515 9.258150 9.173347 25 C 4.882510 4.336143 7.258638 5.549837 5.060483 26 C 9.118971 9.163337 2.508882 10.482211 10.525470 27 C 8.100486 7.582965 2.482649 9.404676 8.955328 28 C 10.311679 10.155809 3.777638 11.668602 11.532145 29 C 9.419431 8.749934 3.760813 10.707160 10.112909 30 C 10.450096 9.974535 4.269020 11.774556 11.348911 31 C 11.799222 11.195621 5.702845 13.109798 12.561106 32 H 2.730339 3.847395 4.308751 3.954217 4.807950 33 H 4.129572 4.489627 3.619950 5.458294 5.741314 34 H 2.886439 4.124123 4.769265 4.158719 5.113077 35 H 4.558237 3.852406 4.094877 5.580390 5.004144 36 H 3.371895 3.011338 5.346890 4.154562 3.853845 37 H 4.539829 4.635410 4.297724 5.500928 5.579132 38 H 4.019238 2.902832 4.940680 5.075031 4.221751 39 H 3.346577 1.082517 6.628936 3.863807 2.145902 40 H 2.150235 3.863638 8.634773 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696363 4.807714 7.076379 4.381800 5.368623 43 H 7.572337 8.342222 2.208861 8.907806 9.588275 44 H 5.766999 4.884362 7.970786 6.329741 5.514288 45 H 9.243731 9.554885 2.738303 10.607392 10.889565 46 H 7.335668 6.621385 2.669118 8.596808 7.983876 47 H 11.243932 11.186319 4.651800 12.608710 12.560760 48 H 9.755746 8.829148 4.627757 10.990567 10.160944 21 22 23 24 25 21 C 0.000000 22 C 6.877803 0.000000 23 C 5.057552 8.841450 0.000000 24 C 7.794947 2.536577 9.798864 0.000000 25 C 2.090439 7.685001 5.602171 7.940338 0.000000 26 C 8.857004 3.024695 11.097467 1.399334 9.079439 27 C 7.922865 3.767706 9.755931 1.398602 7.708925 28 C 9.882709 4.405924 12.201027 2.419729 9.891844 29 C 9.052129 4.948740 10.989670 2.419707 8.645844 30 C 9.974041 5.208875 12.155769 2.794668 9.697411 31 C 11.198682 6.619078 13.430800 4.228510 10.770605 32 H 4.946470 4.216074 4.823765 5.691126 6.037477 33 H 3.196441 3.838682 6.118601 4.634750 3.873736 34 H 2.646111 4.602981 5.098846 6.028115 4.138328 35 H 6.405433 4.860635 5.737947 4.898928 6.527630 36 H 6.158860 5.777563 4.330556 6.398322 6.582416 37 H 7.007854 4.626077 5.936658 5.362730 7.594298 38 H 3.697733 5.684355 5.121583 5.621480 3.161266 39 H 4.699157 7.294517 3.367809 7.439049 4.285025 40 H 5.021375 8.493840 2.159851 9.967292 6.293846 41 H 5.777353 9.439227 2.140006 9.853110 5.529351 42 H 1.080589 6.935184 5.160587 8.175305 3.149344 43 H 7.616480 1.079278 9.812371 2.940954 8.493896 44 H 3.134861 8.510277 6.188782 8.512311 1.080665 45 H 9.031869 2.728238 11.339628 2.159880 9.482223 46 H 7.297714 4.030394 8.850712 2.142379 6.971210 47 H 10.747647 5.066261 13.191202 3.402144 10.818999 48 H 9.357841 5.889135 11.141968 3.402306 8.718990 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140782 8.073323 7.518209 8.387592 33 H 5.729843 4.912625 6.821077 6.148375 7.004277 34 H 7.064838 6.465866 8.276922 7.770557 8.591727 35 H 6.222865 4.700761 7.165005 5.885069 7.023187 36 H 7.680228 6.374571 8.740139 7.612979 8.713967 37 H 6.504156 5.571665 7.605258 6.821195 7.746617 38 H 6.953985 5.251498 7.800877 6.323453 7.529349 39 H 8.825429 7.036144 9.710167 8.110573 9.395170 40 H 11.131889 10.222917 12.367279 11.552761 12.563528 41 H 11.230162 9.506851 12.165141 10.587590 11.875877 42 H 9.166800 8.467243 10.273052 9.652211 10.497000 43 H 2.914287 4.308198 4.247704 5.307130 5.285074 44 H 9.651565 8.130449 10.352799 8.945578 10.031738 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154803 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323028 3.266362 0.000000 34 H 9.955409 2.609240 1.777474 0.000000 35 H 8.269971 3.056907 4.252497 4.737691 0.000000 36 H 9.998120 2.499119 4.718427 4.534227 1.773728 37 H 9.061812 2.475841 4.855541 4.874939 1.772307 38 H 8.696766 4.038326 2.602120 3.469907 3.476142 39 H 10.547028 4.309728 4.531629 4.586281 3.548042 40 H 13.925687 4.478116 6.132917 4.635866 6.449550 41 H 13.025600 5.787434 6.596934 6.114254 5.568003 42 H 11.768194 4.909005 3.577179 2.545420 6.839460 43 H 6.624427 5.149969 4.681330 5.387647 5.914987 44 H 11.007228 6.968967 4.770272 5.190431 7.125859 45 H 4.580118 6.836559 5.939389 7.089112 6.680801 46 H 4.595369 5.573773 4.417157 5.955148 3.853205 47 H 2.673005 8.950171 7.712411 9.118748 8.180600 48 H 2.673250 8.046659 6.631832 8.289492 6.106303 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979969 4.813311 0.000000 39 H 3.160102 4.704805 2.417812 0.000000 40 H 4.958593 6.145962 6.051967 4.946065 0.000000 41 H 4.520975 6.285801 4.772438 2.497970 4.292602 42 H 6.427914 7.183837 4.527286 5.369717 4.667905 43 H 6.811894 5.585110 6.679995 8.355055 9.333331 44 H 7.265418 8.341870 3.684972 4.668814 7.108442 45 H 7.984110 6.705847 7.484089 9.328876 11.167667 46 H 5.550986 4.970082 4.332527 6.017782 9.468319 47 H 9.722227 8.513536 8.833321 10.767386 13.269058 48 H 7.862496 7.240356 6.401301 8.083099 11.894694 41 42 43 44 45 41 H 0.000000 42 H 6.243824 0.000000 43 H 10.483845 7.600773 0.000000 44 H 5.794007 4.164927 9.321566 0.000000 45 H 11.664741 9.218085 2.254604 10.136920 0.000000 46 H 8.489366 7.909395 4.778120 7.366563 4.288357 47 H 13.215242 11.089551 4.697718 11.287698 2.452659 48 H 10.532391 10.049553 6.327489 8.897954 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747190 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4854468409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3542 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3564 3047. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000532 -0.000002706 -0.000002003 2 9 0.000000388 -0.000002005 -0.000000433 3 9 -0.000000237 0.000001186 0.000000337 4 8 -0.000000275 0.000001254 0.000000497 5 7 0.000000008 -0.000001029 0.000002869 6 7 0.000000268 -0.000000172 -0.000001283 7 7 -0.000000130 0.000000391 0.000003011 8 7 0.000000297 -0.000001024 0.000004675 9 7 -0.000000375 0.000002095 -0.000000552 10 6 0.000000070 0.000000033 0.000000169 11 6 0.000000123 -0.000000268 -0.000001428 12 6 0.000000229 -0.000001217 0.000001159 13 6 -0.000000031 0.000000429 0.000000141 14 6 -0.000000062 0.000000914 -0.000002472 15 6 0.000000170 -0.000001025 -0.000001361 16 6 0.000000062 -0.000000764 0.000000228 17 6 -0.000000397 0.000001749 0.000000414 18 6 0.000000167 -0.000001065 -0.000001542 19 6 0.000000040 -0.000000426 -0.000000085 20 6 -0.000000477 0.000001991 0.000000605 21 6 0.000000032 -0.000001322 0.000003512 22 6 0.000000571 -0.000002426 -0.000001806 23 6 -0.000000093 0.000000954 0.000000211 24 6 0.000000120 -0.000000410 -0.000001292 25 6 -0.000000534 0.000000398 0.000004915 26 6 0.000000268 -0.000001158 -0.000001649 27 6 -0.000000169 0.000001020 -0.000000739 28 6 0.000000127 -0.000000520 -0.000001448 29 6 -0.000000204 0.000001671 -0.000000563 30 6 -0.000000178 0.000000892 -0.000000925 31 6 -0.000000254 0.000001534 -0.000000727 32 1 0.000000265 -0.000001191 -0.000001733 33 1 0.000000216 -0.000001217 0.000001290 34 1 0.000000322 -0.000002208 0.000000934 35 1 -0.000000252 0.000001799 -0.000002133 36 1 -0.000000182 0.000001362 -0.000002434 37 1 0.000000019 0.000000613 -0.000003544 38 1 -0.000000308 0.000001416 0.000001643 39 1 -0.000000471 0.000002557 0.000000719 40 1 0.000000260 -0.000001297 -0.000000244 41 1 -0.000000590 0.000003073 0.000000816 42 1 0.000000375 -0.000002619 0.000003259 43 1 0.000000694 -0.000003286 -0.000001995 44 1 -0.000000373 0.000001039 0.000005429 45 1 0.000000484 -0.000002268 -0.000001980 46 1 -0.000000291 0.000001606 -0.000000580 47 1 0.000000278 -0.000001115 -0.000001655 48 1 -0.000000500 0.000002764 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005429 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000053 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 106 DE= 4.96D-11 DEPred=-3.84D-12 R=-1.29D+01 Trust test=-1.29D+01 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00114 0.00296 0.00310 0.00389 0.00540 Eigenvalues --- 0.00672 0.01010 0.01259 0.01528 0.01596 Eigenvalues --- 0.01813 0.01842 0.02051 0.02118 0.02134 Eigenvalues --- 0.02174 0.02187 0.02200 0.02217 0.02221 Eigenvalues --- 0.02230 0.02237 0.02247 0.02266 0.02277 Eigenvalues --- 0.02297 0.02306 0.02314 0.02331 0.02514 Eigenvalues --- 0.02534 0.02673 0.02925 0.02969 0.03930 Eigenvalues --- 0.04933 0.05040 0.05412 0.05583 0.05687 Eigenvalues --- 0.05736 0.05890 0.06364 0.06666 0.07314 Eigenvalues --- 0.07545 0.08152 0.08404 0.09372 0.12421 Eigenvalues --- 0.14361 0.14791 0.15300 0.15981 0.15996 Eigenvalues --- 0.16000 0.16002 0.16005 0.16010 0.16019 Eigenvalues --- 0.16054 0.16090 0.16171 0.16721 0.16973 Eigenvalues --- 0.17775 0.19227 0.20720 0.21875 0.22096 Eigenvalues --- 0.22657 0.22899 0.23110 0.23873 0.24101 Eigenvalues --- 0.24140 0.24600 0.24863 0.24949 0.25045 Eigenvalues --- 0.25161 0.25858 0.26256 0.26770 0.27337 Eigenvalues --- 0.27838 0.28673 0.29592 0.29911 0.31550 Eigenvalues --- 0.32361 0.32554 0.34140 0.34571 0.34661 Eigenvalues --- 0.34716 0.34802 0.34932 0.34987 0.35158 Eigenvalues --- 0.35515 0.35542 0.35604 0.35631 0.35651 Eigenvalues --- 0.35699 0.35752 0.35829 0.36010 0.36225 Eigenvalues --- 0.36371 0.40690 0.42253 0.42799 0.42919 Eigenvalues --- 0.43202 0.43301 0.44877 0.46040 0.46426 Eigenvalues --- 0.46796 0.47111 0.47588 0.48067 0.48175 Eigenvalues --- 0.48457 0.49502 0.49759 0.50673 0.52390 Eigenvalues --- 0.53080 0.53582 0.55363 0.56464 0.61629 Eigenvalues --- 0.63384 0.66925 1.29889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.68633557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13540451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 -0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 -0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87554 A24 1.89761 -0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94247 0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 -0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 0.00000 0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 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2.11000 A59 2.24979 -0.00000 0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 -0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 0.00000 0.00000 -0.00000 -0.00000 2.13127 A63 2.12227 -0.00000 0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A67 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A75 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09935 A77 2.09339 -0.00000 0.00000 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-0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000478 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-4.107374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743854 2.565072 2 9 0 -3.543911 -1.092345 1.743330 3 9 0 -7.012273 -1.094049 -1.394617 4 8 0 -0.864936 0.257790 -1.278726 5 7 0 -2.114312 2.041057 0.697225 6 7 0 1.541046 -1.028295 0.241970 7 7 0 -1.823921 2.732758 -0.429278 8 7 0 -3.466173 3.759448 0.714415 9 7 0 8.629782 0.991879 -1.645774 10 6 0 -1.554002 -0.222518 -0.148064 11 6 0 -0.891261 -1.574441 0.258641 12 6 0 -1.417087 0.803486 1.000045 13 6 0 -3.033843 -0.459036 -0.479759 14 6 0 -0.807076 -2.534124 -0.932180 15 6 0 0.474432 -1.400013 0.874079 16 6 0 -3.958614 -0.880189 0.471263 17 6 0 -3.520156 -0.263929 -1.771319 18 6 0 2.646794 -0.984827 1.067101 19 6 0 -5.295201 -1.101221 0.199477 20 6 0 -4.854841 -0.472639 -2.096967 21 6 0 -3.095940 2.667859 1.360293 22 6 0 2.403127 -1.339593 2.362632 23 6 0 -5.719295 -0.887646 -1.100487 24 6 0 3.942746 -0.568977 0.499854 25 6 0 -2.662268 3.750467 -0.374591 26 6 0 5.123753 -0.629255 1.248000 27 6 0 4.000726 -0.101073 -0.816882 28 6 0 6.329864 -0.228449 0.701830 29 6 0 5.202431 0.301375 -1.373822 30 6 0 6.374286 0.240277 -0.614993 31 6 0 7.622223 0.656018 -1.185708 32 1 0 -1.536919 -2.014339 1.022466 33 1 0 -0.359580 1.030083 1.142965 34 1 0 -1.830277 0.414725 1.928968 35 1 0 -0.148695 -2.126483 -1.698736 36 1 0 -1.794601 -2.698555 -1.367315 37 1 0 -0.410385 -3.498533 -0.607833 38 1 0 -1.055012 1.212072 -1.357892 39 1 0 -2.820818 0.052975 -2.534432 40 1 0 -5.976134 -1.427315 0.975024 41 1 0 -5.224477 -0.319237 -3.103407 42 1 0 -3.498414 2.302349 2.294150 43 1 0 3.089274 -1.380432 3.194723 44 1 0 -2.688763 4.508189 -1.144651 45 1 0 5.108310 -0.998870 2.266695 46 1 0 3.087319 -0.056522 -1.396306 47 1 0 7.239465 -0.279521 1.288805 48 1 0 5.237898 0.664291 -2.394505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417492 0.000000 3 F 8.735697 4.677205 0.000000 4 O 4.623925 4.258238 6.295287 0.000000 5 N 5.099338 3.599485 6.180186 2.940300 0.000000 6 N 2.557119 5.302355 8.708731 3.123345 4.794771 7 N 5.968030 4.723347 6.518844 2.786877 1.353436 8 N 7.173887 4.960304 6.370186 4.795900 2.186480 9 N 9.346066 12.807374 15.782524 9.530126 11.046537 10 C 3.869312 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077868 6.358523 2.391915 3.841879 12 C 3.690913 2.944491 6.375040 2.407375 1.452379 13 C 5.021834 2.367145 4.131357 2.419988 2.912266 14 C 3.907863 4.089908 6.386872 2.813934 5.029524 15 C 1.747038 4.122782 7.828878 3.029321 4.309737 16 C 5.222605 1.354674 3.584979 3.732064 3.462107 17 C 6.261443 3.611038 3.609139 2.750460 3.658287 18 C 2.535370 6.228456 9.968427 4.402187 5.653398 19 C 6.520803 2.334647 2.342973 4.864077 4.498857 20 C 7.398284 4.104931 2.352436 4.137920 4.651524 21 C 5.973711 3.806118 6.089264 4.213103 1.340199 22 C 1.716439 5.984307 10.140363 5.146976 5.882995 23 C 7.482400 3.586292 1.341978 4.990851 4.980458 24 C 3.981999 7.607245 11.130011 5.192369 6.598423 25 C 7.103123 5.358704 6.590320 4.030714 2.090724 26 C 4.704288 8.694148 12.429102 6.560152 7.734566 27 C 4.972032 8.028627 11.072756 4.900689 6.653941 28 C 6.077262 9.966066 13.533550 7.478247 8.743843 29 C 6.288563 9.389228 12.294171 6.068269 7.800671 30 C 6.761104 10.281449 13.475466 7.269607 8.776162 31 C 8.190987 11.675555 14.740246 8.497006 10.013186 32 H 2.769561 2.323302 6.055470 3.302971 4.109185 33 H 3.307916 3.873642 7.430314 2.591604 2.073604 34 H 3.421697 2.289600 6.338430 3.353478 2.059811 35 H 4.373703 4.944163 6.947453 2.524711 5.193522 36 H 4.778744 3.913579 5.458872 3.100338 5.179619 37 H 3.806109 4.597465 7.070042 3.842743 5.940841 38 H 5.232159 4.595926 6.388153 0.976243 2.456184 39 H 6.478041 4.487078 4.492565 2.333285 3.859433 40 H 6.916145 2.572588 2.607651 5.834665 5.198119 41 H 8.356037 5.187761 2.591624 4.761094 5.448754 42 H 5.871224 3.439393 6.122886 4.886806 2.129361 43 H 2.452217 6.796226 11.098888 6.191228 6.709799 44 H 8.040935 6.359064 7.080981 4.627117 3.131971 45 H 4.434232 8.668540 12.661864 7.058957 7.991912 46 H 4.900540 7.409687 10.152745 3.966477 5.986625 47 H 6.776526 10.823515 14.525021 8.518347 9.655475 48 H 7.110697 9.865476 12.416047 6.217298 8.093780 6 7 8 9 10 6 N 0.000000 7 N 5.091080 0.000000 8 N 6.943914 2.249249 0.000000 9 N 7.608867 10.667260 12.630996 0.000000 10 C 3.221914 2.980872 4.500703 10.364717 0.000000 11 C 2.492924 4.460386 5.940393 10.043060 1.559592 12 C 3.560991 2.435276 3.608054 10.391123 1.545828 13 C 4.666322 3.413797 4.405516 11.811219 1.534891 14 C 3.026521 5.387665 7.027882 10.099318 2.552696 15 C 1.294374 4.905197 6.494143 8.864567 2.558479 16 C 5.506430 4.292001 4.672029 12.901713 2.568707 17 C 5.500305 3.695730 4.729625 12.215311 2.549987 18 C 1.380366 6.003905 7.746025 6.860263 4.438967 19 C 6.836768 5.210040 5.218871 14.201802 3.858688 20 C 6.832770 4.716168 5.267147 13.571421 3.841396 21 C 6.034389 2.196545 1.321286 12.220389 3.606521 22 C 2.310260 6.499750 7.947675 7.763654 4.817710 23 C 7.384750 5.360204 5.474113 14.481919 4.324253 24 C 2.458788 6.709634 8.583320 5.385936 5.545635 25 C 6.394104 1.319677 1.353617 11.693421 4.130881 26 C 3.742609 7.898517 9.660863 4.826411 6.834241 27 C 2.833890 6.489017 8.544184 4.828019 5.596166 28 C 4.876885 8.748278 10.576664 3.505720 7.929546 29 C 4.217173 7.494892 9.563666 3.506777 6.886679 30 C 5.069898 8.570737 10.535014 2.591270 7.955498 31 C 6.469613 9.701272 11.670230 1.157428 9.276403 32 H 3.324955 4.972410 6.095370 10.932460 2.140340 33 H 2.942974 2.741413 4.157404 9.412076 2.159262 34 H 4.036594 3.306757 3.916436 11.069089 2.190085 35 H 2.797782 5.294348 7.174479 9.316043 2.829232 36 H 4.062771 5.511799 6.988101 11.061854 2.770418 37 H 3.260724 6.392101 7.985266 10.147204 3.500217 38 H 3.783956 1.940626 4.073976 9.691573 1.941836 39 H 5.282367 3.550593 4.970858 11.523346 2.715781 40 H 7.563372 6.043108 5.768044 15.035088 4.718910 41 H 7.580674 5.294282 5.856882 13.992292 4.713363 42 H 6.379717 3.225871 2.149358 12.819262 4.014985 43 H 3.352576 7.361468 8.691616 7.730168 5.837380 44 H 7.103989 2.100444 2.149676 11.862758 4.965930 45 H 4.101920 8.321607 9.928390 5.627722 7.128828 46 H 2.453417 5.730227 7.871787 5.646262 4.809109 47 H 5.841961 9.704154 11.456609 3.487290 8.910270 48 H 4.845881 7.616427 9.747114 3.488952 7.208526 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529364 0.000000 14 C 1.531710 3.904517 3.077201 0.000000 15 C 1.508080 2.906737 3.876378 2.488181 0.000000 16 C 3.152118 3.094144 1.391767 3.825879 4.481559 17 C 3.570611 3.639056 1.393805 3.635759 4.923977 18 C 3.676831 4.440460 5.910911 4.280965 2.220089 19 C 4.429687 4.394154 2.446938 4.845320 5.816617 20 C 4.740550 4.799805 2.435483 4.689440 6.171571 21 C 4.906257 2.534603 3.628653 6.128211 5.434293 22 C 3.915984 4.587316 6.198001 4.752694 2.437069 23 C 5.062492 5.077514 2.789384 5.183543 6.521018 24 C 4.943356 5.555327 7.045887 5.336041 3.586066 25 C 5.647308 3.482068 4.227179 6.576376 6.158368 26 C 6.168679 6.700509 8.340294 6.599731 4.727587 27 C 5.221025 5.785512 7.051734 5.389619 4.120843 28 C 7.358856 7.821066 9.440781 7.676070 5.973970 29 C 6.581543 7.050205 8.319483 6.659526 5.504704 30 C 7.539536 7.976907 9.435052 7.705185 6.302076 31 C 8.918548 9.300989 10.737479 9.016339 7.717571 32 H 1.092618 2.820461 2.629910 2.150230 2.108305 33 H 2.801474 1.090914 3.464447 4.148500 2.583262 34 H 2.761979 1.088466 2.830901 4.234244 3.117330 35 H 2.165059 4.180545 3.548290 1.089608 2.745073 36 H 2.173335 4.243960 2.709044 1.091597 3.443627 37 H 2.164289 4.701711 4.017148 1.092084 2.717121 38 H 3.225623 2.420312 2.734866 3.778451 3.760835 39 H 3.764694 3.876371 2.128195 3.649034 4.958607 40 H 5.137197 5.075629 3.422139 5.619753 6.451414 41 H 5.626337 5.709207 3.420812 5.397535 7.033210 42 H 5.096081 2.872842 3.941529 6.406558 5.613162 43 H 4.950039 5.467486 7.200233 5.791708 3.496166 44 H 6.496047 4.465614 5.023394 7.292466 6.999137 45 H 6.352828 6.887213 8.609825 6.897942 4.855216 46 H 4.568592 5.174147 6.202476 4.638992 3.713058 47 H 8.297395 8.728814 10.425973 8.646551 6.869729 48 H 7.043983 7.472026 8.564451 6.993566 6.134787 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633052 6.826975 0.000000 19 C 1.381734 2.781345 7.990094 0.000000 20 C 2.750478 1.389601 8.157707 2.421299 0.000000 21 C 3.758088 4.310723 6.812274 4.515552 4.990903 22 C 6.652825 7.302869 1.365149 8.000020 8.562578 23 C 2.360180 2.382279 8.642877 1.383971 1.382926 24 C 7.907538 7.806804 1.474515 9.258141 9.173347 25 C 4.882515 4.336150 7.258624 5.549844 5.060492 26 C 9.118974 9.163346 2.508881 10.482212 10.525478 27 C 8.100459 7.582950 2.482649 9.404656 8.955320 28 C 10.311678 10.155817 3.777637 11.668600 11.532152 29 C 9.419405 8.749920 3.760812 10.707140 10.112901 30 C 10.450082 9.974532 4.269019 11.774545 11.348911 31 C 11.799206 11.195618 5.702843 13.109786 12.561106 32 H 2.730334 3.847388 4.308752 3.954210 4.807942 33 H 4.129572 4.489628 3.619931 5.458295 5.741316 34 H 2.886438 4.124123 4.769247 4.158718 5.113077 35 H 4.558248 3.852417 4.094874 5.580403 5.004157 36 H 3.371910 3.011339 5.346890 4.154577 3.853850 37 H 4.539835 4.635411 4.297727 5.500934 5.579134 38 H 4.019238 2.902833 4.940681 5.075031 4.221752 39 H 3.346577 1.082517 6.628940 3.863806 2.145902 40 H 2.150235 3.863638 8.634765 1.082349 3.406733 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696383 4.807733 7.076352 4.381826 5.368647 43 H 7.572332 8.342225 2.208861 8.907799 9.588276 44 H 5.767002 4.884367 7.970774 6.329746 5.514295 45 H 9.243742 9.554900 2.738300 10.607399 10.889575 46 H 7.335627 6.621358 2.669118 8.596777 7.983858 47 H 11.243938 11.186333 4.651800 12.608715 12.560772 48 H 9.755710 8.829126 4.627757 10.990540 10.160931 21 22 23 24 25 21 C 0.000000 22 C 6.877798 0.000000 23 C 5.057573 8.841448 0.000000 24 C 7.794906 2.536576 9.798861 0.000000 25 C 2.090439 7.685007 5.602180 7.940306 0.000000 26 C 8.857027 3.024697 11.097471 1.399334 9.079476 27 C 7.922736 3.767700 9.755918 1.398602 7.708792 28 C 9.882710 4.405924 12.201030 2.419729 9.891860 29 C 9.051994 4.948734 10.989658 2.419707 8.645703 30 C 9.973971 5.208872 12.155764 2.794667 9.697346 31 C 11.198601 6.619074 13.430796 4.228509 10.770528 32 H 4.946479 4.216076 4.823757 5.691127 6.037480 33 H 3.196437 3.838686 6.118603 4.634717 3.873736 34 H 2.646112 4.602978 5.098846 6.028087 4.138329 35 H 6.405437 4.860629 5.737961 4.898930 6.527629 36 H 6.158874 5.777560 4.330567 6.398326 6.582418 37 H 7.007861 4.626071 5.936663 5.362743 7.594298 38 H 3.697734 5.684367 5.121583 5.621471 3.161265 39 H 4.699169 7.294524 3.367809 7.439053 4.285031 40 H 5.021394 8.493832 2.159850 9.967282 6.293853 41 H 5.777372 9.439230 2.140006 9.853113 5.529362 42 H 1.080589 6.935173 5.160615 8.175260 3.149343 43 H 7.616474 1.079278 9.812368 2.940951 8.493902 44 H 3.134861 8.510284 6.188789 8.512280 1.080665 45 H 9.031954 2.728243 11.339635 2.159878 9.482324 46 H 7.297520 4.030386 8.850691 2.142379 6.970998 47 H 10.747687 5.066263 13.191209 3.402144 10.819058 48 H 9.357652 5.889128 11.141951 3.402305 8.718782 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420775 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806900 6.140790 8.073320 7.518216 8.387594 33 H 5.729868 4.912513 6.821083 6.148269 7.004225 34 H 7.064853 6.465782 8.276922 7.770473 8.591683 35 H 6.222834 4.700814 7.164983 5.885119 7.023200 36 H 7.680202 6.374614 8.740121 7.613021 8.713979 37 H 6.504118 5.571744 7.605237 6.821272 7.746645 38 H 6.954013 5.251431 7.800894 6.323386 7.529326 39 H 8.825442 7.036133 9.710179 8.110564 9.395172 40 H 11.131888 10.222895 12.367276 11.552739 12.563514 41 H 11.230171 9.506849 12.165150 10.587589 11.875881 42 H 9.166815 8.467116 10.273046 9.652079 10.496926 43 H 2.914293 4.308187 4.247706 5.307119 5.285068 44 H 9.651607 8.130313 10.352819 8.945432 10.031673 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386362 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792688 0.000000 33 H 8.322970 3.266367 0.000000 34 H 9.955360 2.609245 1.777474 0.000000 35 H 8.269987 3.056907 4.252487 4.737689 0.000000 36 H 9.998136 2.499120 4.718424 4.534233 1.773728 37 H 9.061844 2.475839 4.855537 4.874940 1.772307 38 H 8.696738 4.038325 2.602121 3.469906 3.476138 39 H 10.547029 4.309722 4.531631 4.586281 3.548050 40 H 13.925673 4.478111 6.132918 4.635867 6.449564 41 H 13.025606 5.787425 6.596936 6.114254 5.568016 42 H 11.768109 4.909017 3.577172 2.545420 6.839467 43 H 6.624419 5.149972 4.681335 5.387644 5.914980 44 H 11.007149 6.968968 4.770272 5.190431 7.125856 45 H 4.580119 6.836546 5.939465 7.089168 6.680738 46 H 4.595369 5.573786 4.416982 5.955021 3.853310 47 H 2.673004 8.950165 7.712446 9.118772 8.180561 48 H 2.673249 8.046670 6.631687 8.289379 6.106382 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979960 4.813308 0.000000 39 H 3.160094 4.704803 2.417813 0.000000 40 H 4.958611 6.145970 6.051968 4.946065 0.000000 41 H 4.520976 6.285801 4.772439 2.497970 4.292601 42 H 6.427935 7.183847 4.527288 5.369732 4.667932 43 H 6.811892 5.585105 6.680007 8.355062 9.333322 44 H 7.265415 8.341868 3.684969 4.668818 7.108448 45 H 7.984055 6.705760 7.484145 9.328894 11.167672 46 H 5.551065 4.970218 4.332403 6.017757 9.468288 47 H 9.722194 8.513488 8.833358 10.767404 13.269060 48 H 7.862563 7.240470 6.401199 8.083080 11.894666 41 42 43 44 45 41 H 0.000000 42 H 6.243848 0.000000 43 H 10.483847 7.600760 0.000000 44 H 5.794015 4.164927 9.321574 0.000000 45 H 11.664750 9.218161 2.254625 10.137027 0.000000 46 H 8.489357 7.909211 4.778106 7.366345 4.288356 47 H 13.215255 11.089582 4.697724 11.287763 2.452662 48 H 10.532387 10.049372 6.327476 8.897732 4.950725 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747185 0.0627371 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4862629124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3500 3073. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002859 -0.000001941 2 9 0.000000361 -0.000002049 -0.000000271 3 9 -0.000000401 0.000001174 0.000000237 4 8 -0.000000244 0.000001261 0.000000470 5 7 -0.000000024 -0.000000680 0.000002680 6 7 -0.000000206 -0.000000349 -0.000001120 7 7 -0.000000374 0.000000394 0.000003649 8 7 0.000000011 -0.000000984 0.000004787 9 7 -0.000000624 0.000001975 -0.000000528 10 6 0.000000003 -0.000000051 0.000000319 11 6 0.000000151 -0.000000251 -0.000001359 12 6 0.000000251 -0.000001172 0.000001148 13 6 -0.000000201 0.000000315 0.000000110 14 6 -0.000000124 0.000000933 -0.000002438 15 6 0.000000455 -0.000000737 -0.000001702 16 6 0.000000409 -0.000000587 -0.000000166 17 6 -0.000000333 0.000001741 0.000000547 18 6 0.000000468 -0.000001051 -0.000001401 19 6 -0.000000232 -0.000000472 -0.000000236 20 6 -0.000000400 0.000002022 0.000000506 21 6 0.000000259 -0.000001717 0.000003470 22 6 0.000000479 -0.000002397 -0.000001831 23 6 0.000000086 0.000000916 0.000000591 24 6 0.000000076 -0.000000394 -0.000001292 25 6 -0.000000040 0.000000239 0.000004424 26 6 0.000000306 -0.000001093 -0.000001704 27 6 -0.000000174 0.000001031 -0.000000872 28 6 -0.000000018 -0.000000493 -0.000001469 29 6 -0.000000301 0.000001563 -0.000000505 30 6 -0.000000170 0.000000850 -0.000000925 31 6 0.000000118 0.000001704 -0.000000743 32 1 0.000000363 -0.000001206 -0.000001695 33 1 0.000000169 -0.000001267 0.000001258 34 1 0.000000319 -0.000002159 0.000000914 35 1 -0.000000260 0.000001781 -0.000002129 36 1 -0.000000193 0.000001373 -0.000002426 37 1 0.000000023 0.000000577 -0.000003591 38 1 -0.000000306 0.000001488 0.000001533 39 1 -0.000000484 0.000002576 0.000000719 40 1 0.000000319 -0.000001302 -0.000000184 41 1 -0.000000595 0.000003084 0.000000786 42 1 0.000000306 -0.000002557 0.000003290 43 1 0.000000712 -0.000003293 -0.000001980 44 1 -0.000000477 0.000001160 0.000005462 45 1 0.000000511 -0.000002228 -0.000001900 46 1 -0.000000257 0.000001560 -0.000000617 47 1 0.000000292 -0.000001097 -0.000001584 48 1 -0.000000512 0.000002727 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005462 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000062 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 107 DE= 3.64D-12 DEPred=-4.11D-11 R=-8.86D-02 Trust test=-8.86D-02 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00127 0.00268 0.00295 0.00336 0.00547 Eigenvalues --- 0.00703 0.01001 0.01270 0.01529 0.01597 Eigenvalues --- 0.01811 0.01839 0.02051 0.02118 0.02129 Eigenvalues --- 0.02174 0.02187 0.02199 0.02217 0.02222 Eigenvalues --- 0.02230 0.02237 0.02246 0.02266 0.02278 Eigenvalues --- 0.02299 0.02309 0.02314 0.02331 0.02510 Eigenvalues --- 0.02533 0.02711 0.02919 0.02974 0.03927 Eigenvalues --- 0.04930 0.05056 0.05420 0.05586 0.05686 Eigenvalues --- 0.05741 0.05887 0.06368 0.06677 0.07333 Eigenvalues --- 0.07544 0.08154 0.08522 0.09366 0.12520 Eigenvalues --- 0.14559 0.14756 0.15204 0.15980 0.15996 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16020 Eigenvalues --- 0.16060 0.16094 0.16172 0.16714 0.16977 Eigenvalues --- 0.17813 0.19213 0.20714 0.21908 0.22037 Eigenvalues --- 0.22659 0.22825 0.23153 0.23893 0.24090 Eigenvalues --- 0.24151 0.24598 0.24855 0.24951 0.25046 Eigenvalues --- 0.25161 0.25882 0.26252 0.26784 0.27317 Eigenvalues --- 0.27893 0.28649 0.29606 0.29933 0.31561 Eigenvalues --- 0.32335 0.32547 0.34209 0.34574 0.34667 Eigenvalues --- 0.34738 0.34805 0.34943 0.35007 0.35145 Eigenvalues --- 0.35515 0.35544 0.35607 0.35632 0.35670 Eigenvalues --- 0.35703 0.35755 0.35833 0.36013 0.36225 Eigenvalues --- 0.36412 0.40767 0.42253 0.42701 0.42892 Eigenvalues --- 0.43228 0.43290 0.44837 0.46036 0.46450 Eigenvalues --- 0.46836 0.47111 0.47613 0.48061 0.48222 Eigenvalues --- 0.48428 0.49530 0.49774 0.50698 0.52295 Eigenvalues --- 0.53010 0.53676 0.55475 0.56450 0.61673 Eigenvalues --- 0.63407 0.67016 1.30119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-6.21850926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50520 0.49480 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 0.00000 -0.00000 0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.74460 0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 0.00000 -0.00000 2.62597 R31 2.04566 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 0.000232 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.122963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743858 2.565064 2 9 0 -3.543911 -1.092363 1.743323 3 9 0 -7.012273 -1.094040 -1.394623 4 8 0 -0.864937 0.257800 -1.278722 5 7 0 -2.114317 2.041053 0.697240 6 7 0 1.541048 -1.028296 0.241964 7 7 0 -1.823925 2.732762 -0.429259 8 7 0 -3.466176 3.759446 0.714441 9 7 0 8.629788 0.991862 -1.645782 10 6 0 -1.554003 -0.222517 -0.148064 11 6 0 -0.891260 -1.574440 0.258633 12 6 0 -1.417091 0.803480 1.000052 13 6 0 -3.033844 -0.459034 -0.479761 14 6 0 -0.807075 -2.534117 -0.932194 15 6 0 0.474433 -1.400014 0.874072 16 6 0 -3.958614 -0.880196 0.471258 17 6 0 -3.520157 -0.263916 -1.771319 18 6 0 2.646795 -0.984826 1.067098 19 6 0 -5.295201 -1.101226 0.199470 20 6 0 -4.854842 -0.472624 -2.096969 21 6 0 -3.095944 2.667852 1.360312 22 6 0 2.403126 -1.339594 2.362628 23 6 0 -5.719295 -0.887639 -1.100491 24 6 0 3.942748 -0.568977 0.499852 25 6 0 -2.662271 3.750471 -0.374565 26 6 0 5.123744 -0.629192 1.248021 27 6 0 4.000741 -0.101139 -0.816907 28 6 0 6.329856 -0.228390 0.701850 29 6 0 5.202447 0.301305 -1.373848 30 6 0 6.374290 0.240269 -0.614997 31 6 0 7.622229 0.656005 -1.185713 32 1 0 -1.536916 -2.014345 1.022456 33 1 0 -0.359585 1.030078 1.142977 34 1 0 -1.830282 0.414713 1.928972 35 1 0 -0.148696 -2.126470 -1.698749 36 1 0 -1.794601 -2.698545 -1.367328 37 1 0 -0.410383 -3.498527 -0.607853 38 1 0 -1.055013 1.212083 -1.357882 39 1 0 -2.820819 0.052996 -2.534429 40 1 0 -5.976133 -1.427327 0.975015 41 1 0 -5.224478 -0.319212 -3.103407 42 1 0 -3.498418 2.302337 2.294167 43 1 0 3.089272 -1.380437 3.194720 44 1 0 -2.688766 4.508198 -1.144620 45 1 0 5.108292 -0.998750 2.266735 46 1 0 3.087343 -0.056635 -1.396349 47 1 0 7.239448 -0.279413 1.288843 48 1 0 5.237924 0.664168 -2.394549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417489 0.000000 3 F 8.735697 4.677205 0.000000 4 O 4.623921 4.258239 6.295287 0.000000 5 N 5.099332 3.599489 6.180183 2.940301 0.000000 6 N 2.557119 5.302357 8.708734 3.123347 4.794776 7 N 5.968024 4.723351 6.518841 2.786877 1.353436 8 N 7.173880 4.960311 6.370187 4.795901 2.186479 9 N 9.346067 12.807379 15.782527 9.530131 11.046554 10 C 3.869309 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077866 6.358525 2.391915 3.841879 12 C 3.690907 2.944492 6.375038 2.407375 1.452379 13 C 5.021832 2.367145 4.131357 2.419988 2.912266 14 C 3.907866 4.089904 6.386873 2.813935 5.029524 15 C 1.747038 4.122782 7.828880 3.029320 4.309738 16 C 5.222603 1.354674 3.584979 3.732064 3.462108 17 C 6.261442 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228457 9.968430 4.402187 5.653400 19 C 6.520802 2.334647 2.342973 4.864077 4.498857 20 C 7.398284 4.104931 2.352436 4.137920 4.651521 21 C 5.973705 3.806125 6.089263 4.213104 1.340199 22 C 1.716439 5.984305 10.140364 5.146974 5.882991 23 C 7.482399 3.586292 1.341979 4.990851 4.980456 24 C 3.982000 7.607247 11.130014 5.192371 6.598428 25 C 7.103116 5.358710 6.590320 4.030714 2.090724 26 C 4.704288 8.694141 12.429101 6.560144 7.734539 27 C 4.972034 8.028640 11.072763 4.900707 6.653988 28 C 6.077263 9.966061 13.533549 7.478241 8.743824 29 C 6.288564 9.389241 12.294178 6.068286 7.800716 30 C 6.761106 10.281454 13.475469 7.269612 8.776175 31 C 8.190989 11.675561 14.740249 8.497012 10.013202 32 H 2.769559 2.323301 6.055474 3.302971 4.109186 33 H 3.307908 3.873642 7.430313 2.591606 2.073605 34 H 3.421693 2.289599 6.338426 3.353478 2.059811 35 H 4.373706 4.944160 6.947452 2.524711 5.193522 36 H 4.778745 3.913573 5.458872 3.100339 5.179618 37 H 3.806114 4.597461 7.070044 3.842743 5.940842 38 H 5.232154 4.595928 6.388153 0.976243 2.456185 39 H 6.478040 4.487078 4.492565 2.333284 3.859430 40 H 6.916143 2.572587 2.607652 5.834665 5.198119 41 H 8.356037 5.187761 2.591623 4.761094 5.448749 42 H 5.871220 3.439402 6.122886 4.886808 2.129362 43 H 2.452216 6.796223 11.098888 6.191226 6.709794 44 H 8.040929 6.359070 7.080980 4.627118 3.131972 45 H 4.434233 8.668526 12.661861 7.058942 7.991859 46 H 4.900542 7.409710 10.152756 3.966513 5.986708 47 H 6.776526 10.823505 14.525018 8.518336 9.655438 48 H 7.110699 9.865495 12.416057 6.217324 8.093850 6 7 8 9 10 6 N 0.000000 7 N 5.091084 0.000000 8 N 6.943918 2.249248 0.000000 9 N 7.608867 10.667276 12.631014 0.000000 10 C 3.221916 2.980872 4.500705 10.364723 0.000000 11 C 2.492925 4.460387 5.940395 10.043060 1.559592 12 C 3.560996 2.435276 3.608054 10.391136 1.545828 13 C 4.666324 3.413797 4.405519 11.811224 1.534891 14 C 3.026521 5.387665 7.027884 10.099313 2.552696 15 C 1.294373 4.905197 6.494144 8.864567 2.558479 16 C 5.506432 4.292002 4.672034 12.901718 2.568707 17 C 5.500308 3.695727 4.729625 12.215314 2.549987 18 C 1.380366 6.003906 7.746024 6.860264 4.438968 19 C 6.836771 5.210040 5.218875 14.201806 3.858688 20 C 6.832773 4.716164 5.267146 13.571423 3.841396 21 C 6.034394 2.196545 1.321286 12.220407 3.606523 22 C 2.310260 6.499745 7.947668 7.763656 4.817707 23 C 7.384752 5.360202 5.474114 14.481922 4.324253 24 C 2.458788 6.709638 8.583323 5.385936 5.545638 25 C 6.394107 1.319677 1.353617 11.693439 4.130882 26 C 3.742612 7.898488 9.660827 4.826412 6.834233 27 C 2.833887 6.489067 8.544237 4.828019 5.596183 28 C 4.876886 8.748256 10.576636 3.505721 7.929541 29 C 4.217171 7.494941 9.563719 3.506777 6.886694 30 C 5.069898 8.570750 10.535027 2.591270 7.955503 31 C 6.469613 9.701287 11.670247 1.157428 9.276408 32 H 3.324955 4.972411 6.095373 10.932458 2.140340 33 H 2.942980 2.741414 4.157403 9.412091 2.159262 34 H 4.036600 3.306757 3.916436 11.069103 2.190084 35 H 2.797783 5.294349 7.174480 9.316039 2.829231 36 H 4.062771 5.511799 6.988102 11.061850 2.770417 37 H 3.260723 6.392101 7.985268 10.147195 3.500217 38 H 3.783958 1.940626 4.073977 9.691582 1.941836 39 H 5.282370 3.550589 4.970857 11.523348 2.715781 40 H 7.563373 6.043108 5.768049 15.035092 4.718910 41 H 7.580677 5.294277 5.856880 13.992294 4.713364 42 H 6.379723 3.225871 2.149358 12.819280 4.014988 43 H 3.352576 7.361463 8.691610 7.730173 5.837378 44 H 7.103993 2.100444 2.149675 11.862776 4.965931 45 H 4.101926 8.321551 9.928321 5.627722 7.128813 46 H 2.453410 5.730318 7.871881 5.646261 4.809140 47 H 5.841963 9.704113 11.456557 3.487292 8.910259 48 H 4.845877 7.616505 9.747200 3.488951 7.208549 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077200 0.000000 15 C 1.508080 2.906738 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825876 4.481559 17 C 3.570613 3.639054 1.393805 3.635761 4.923978 18 C 3.676831 4.440462 5.910912 4.280968 2.220089 19 C 4.429688 4.394152 2.446938 4.845319 5.816618 20 C 4.740553 4.799803 2.435483 4.689442 6.171572 21 C 4.906259 2.534604 3.628656 6.128212 5.434295 22 C 3.915983 4.587313 6.198000 4.752697 2.437069 23 C 5.062494 5.077512 2.789383 5.183543 6.521020 24 C 4.943356 5.555332 7.045889 5.336042 3.586066 25 C 5.647309 3.482068 4.227181 6.576377 6.158368 26 C 6.168683 6.700490 8.340289 6.599749 4.727589 27 C 5.221022 5.785549 7.051747 5.389598 4.120841 28 C 7.358859 7.821053 9.440777 7.676084 5.973972 29 C 6.581540 7.050239 8.319495 6.659507 5.504702 30 C 7.539537 7.976918 9.435057 7.705183 6.302076 31 C 8.918548 9.301002 10.737484 9.016336 7.717572 32 H 1.092618 2.820461 2.629913 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148502 2.583262 34 H 2.761979 1.088466 2.830899 4.234244 3.117333 35 H 2.165059 4.180546 3.548288 1.089608 2.745074 36 H 2.173335 4.243959 2.709042 1.091597 3.443628 37 H 2.164290 4.701711 4.017147 1.092084 2.717123 38 H 3.225623 2.420312 2.734867 3.778452 3.760834 39 H 3.764696 3.876369 2.128195 3.649037 4.958608 40 H 5.137197 5.075627 3.422139 5.619750 6.451414 41 H 5.626340 5.709204 3.420811 5.397539 7.033212 42 H 5.096085 2.872843 3.941532 6.406561 5.613165 43 H 4.950038 5.467483 7.200232 5.791711 3.496165 44 H 6.496048 4.465614 5.023396 7.292468 6.999137 45 H 6.352835 6.887173 8.609815 6.897976 4.855221 46 H 4.568586 5.174211 6.202498 4.638949 3.713055 47 H 8.297399 8.728787 10.425965 8.646573 6.869731 48 H 7.043978 7.472078 8.564469 6.993534 6.134784 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633053 6.826977 0.000000 19 C 1.381734 2.781346 7.990096 0.000000 20 C 2.750478 1.389601 8.157709 2.421299 0.000000 21 C 3.758092 4.310723 6.812274 4.515555 4.990901 22 C 6.652823 7.302868 1.365149 8.000020 8.562578 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907540 7.806806 1.474515 9.258143 9.173349 25 C 4.882519 4.336149 7.258623 5.549847 5.060490 26 C 9.118968 9.163343 2.508882 10.482209 10.525476 27 C 8.100470 7.582961 2.482649 9.404666 8.955328 28 C 10.311674 10.155815 3.777637 11.668598 11.532150 29 C 9.419416 8.749930 3.760812 10.707149 10.112909 30 C 10.450086 9.974536 4.269019 11.774549 11.348914 31 C 11.799211 11.195622 5.702844 13.109790 12.561110 32 H 2.730336 3.847392 4.308751 3.954213 4.807946 33 H 4.129571 4.489627 3.619933 5.458294 5.741314 34 H 2.886436 4.124120 4.769251 4.158715 5.113074 35 H 4.558245 3.852417 4.094878 5.580401 5.004158 36 H 3.371905 3.011341 5.346892 4.154574 3.853852 37 H 4.539833 4.635413 4.297730 5.500934 5.579137 38 H 4.019239 2.902832 4.940680 5.075031 4.221751 39 H 3.346577 1.082517 6.628941 3.863807 2.145902 40 H 2.150235 3.863638 8.634765 1.082349 3.406734 41 H 3.833451 2.163846 8.932698 3.394930 1.083091 42 H 3.696389 4.807734 7.076354 4.381829 5.368647 43 H 7.572330 8.342224 2.208861 8.907798 9.588276 44 H 5.767006 4.884366 7.970773 6.329749 5.514294 45 H 9.243732 9.554894 2.738301 10.607392 10.889571 46 H 7.335647 6.621376 2.669118 8.596793 7.983872 47 H 11.243930 11.186327 4.651800 12.608709 12.560768 48 H 9.755727 8.829141 4.627757 10.990554 10.160943 21 22 23 24 25 21 C 0.000000 22 C 6.877793 0.000000 23 C 5.057573 8.841447 0.000000 24 C 7.794911 2.536577 9.798863 0.000000 25 C 2.090439 7.685001 5.602180 7.940309 0.000000 26 C 8.856996 3.024696 11.097468 1.399334 9.079442 27 C 7.922785 3.767703 9.755927 1.398602 7.708845 28 C 9.882687 4.405924 12.201028 2.419729 9.891833 29 C 9.052043 4.948737 10.989667 2.419707 8.645757 30 C 9.973984 5.208874 12.155768 2.794667 9.697359 31 C 11.198617 6.619077 13.430799 4.228509 10.770545 32 H 4.946482 4.216074 4.823761 5.691126 6.037482 33 H 3.196435 3.838681 6.118601 4.634723 3.873736 34 H 2.646112 4.602977 5.098842 6.028093 4.138329 35 H 6.405439 4.860633 5.737960 4.898933 6.527630 36 H 6.158874 5.777563 4.330567 6.398327 6.582419 37 H 7.007863 4.626076 5.936664 5.362743 7.594300 38 H 3.697735 5.684363 5.121583 5.621473 3.161266 39 H 4.699167 7.294523 3.367809 7.439055 4.285028 40 H 5.021397 8.493831 2.159851 9.967284 6.293857 41 H 5.777369 9.439231 2.140006 9.853116 5.529358 42 H 1.080589 6.935169 5.160615 8.175265 3.149344 43 H 7.616469 1.079278 9.812367 2.940953 8.493895 44 H 3.134861 8.510278 6.188789 8.512284 1.080665 45 H 9.031892 2.728240 11.339630 2.159879 9.482258 46 H 7.297606 4.030390 8.850705 2.142379 6.971094 47 H 10.747642 5.066262 13.191205 3.402144 10.819008 48 H 9.357729 5.889132 11.141963 3.402305 8.718869 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806902 6.140786 8.073321 7.518212 8.387593 33 H 5.729844 4.912559 6.821067 6.148310 7.004238 34 H 7.064837 6.465816 8.276912 7.770506 8.591695 35 H 6.222854 4.700791 7.164999 5.885098 7.023199 36 H 7.680219 6.374595 8.740135 7.613003 8.713978 37 H 6.504146 5.571711 7.605257 6.821241 7.746640 38 H 6.953996 5.251462 7.800881 6.323415 7.529332 39 H 8.825439 7.036143 9.710176 8.110573 9.395175 40 H 11.131884 10.222904 12.367273 11.552748 12.563518 41 H 11.230170 9.506856 12.165150 10.587596 11.875885 42 H 9.166786 8.467163 10.273024 9.652125 10.496939 43 H 2.914289 4.308193 4.247705 5.307125 5.285071 44 H 9.651571 8.130368 10.352790 8.945488 10.031686 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322985 3.266365 0.000000 34 H 9.955373 2.609245 1.777474 0.000000 35 H 8.269985 3.056907 4.252490 4.737689 0.000000 36 H 9.998133 2.499120 4.718425 4.534230 1.773728 37 H 9.061838 2.475840 4.855538 4.874940 1.772307 38 H 8.696746 4.038326 2.602122 3.469907 3.476138 39 H 10.547033 4.309725 4.531630 4.586278 3.548051 40 H 13.925677 4.478113 6.132917 4.635863 6.449561 41 H 13.025609 5.787430 6.596935 6.114250 5.568017 42 H 11.768125 4.909020 3.577171 2.545421 6.839470 43 H 6.624423 5.149969 4.681330 5.387643 5.914984 44 H 11.007166 6.968970 4.770273 5.190432 7.125857 45 H 4.580119 6.836553 5.939416 7.089131 6.680774 46 H 4.595369 5.573779 4.417061 5.955079 3.853260 47 H 2.673005 8.950168 7.712415 9.118749 8.180586 48 H 2.673250 8.046664 6.631748 8.289427 6.106347 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979961 4.813308 0.000000 39 H 3.160099 4.704807 2.417812 0.000000 40 H 4.958607 6.145968 6.051968 4.946065 0.000000 41 H 4.520980 6.285806 4.772438 2.497970 4.292602 42 H 6.427936 7.183850 4.527289 5.369732 4.667936 43 H 6.811894 5.585109 6.680003 8.355061 9.333320 44 H 7.265417 8.341870 3.684970 4.668815 7.108452 45 H 7.984087 6.705812 7.484114 9.328888 11.167664 46 H 5.551027 4.970154 4.332463 6.017775 9.468303 47 H 9.722216 8.513522 8.833334 10.767398 13.269054 48 H 7.862533 7.240420 6.401245 8.083095 11.894679 41 42 43 44 45 41 H 0.000000 42 H 6.243846 0.000000 43 H 10.483847 7.600755 0.000000 44 H 5.794012 4.164927 9.321568 0.000000 45 H 11.664748 9.218101 2.254614 10.136959 0.000000 46 H 8.489368 7.909292 4.778113 7.366445 4.288357 47 H 13.215253 11.089539 4.697721 11.287710 2.452661 48 H 10.532396 10.049444 6.327483 8.897826 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747185 0.0627370 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4858693985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1002. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1002. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2421 917. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000590 -0.000002693 -0.000001856 2 9 0.000000393 -0.000002037 -0.000000334 3 9 -0.000000241 0.000001181 0.000000306 4 8 -0.000000254 0.000001322 0.000000556 5 7 0.000000077 -0.000000786 0.000002665 6 7 -0.000000006 -0.000000204 -0.000001308 7 7 -0.000000218 0.000000355 0.000003493 8 7 -0.000000108 -0.000000908 0.000004846 9 7 -0.000000381 0.000002064 -0.000000557 10 6 -0.000000050 0.000000084 0.000000156 11 6 0.000000110 -0.000000367 -0.000001400 12 6 0.000000151 -0.000001132 0.000001255 13 6 -0.000000103 0.000000338 0.000000245 14 6 -0.000000098 0.000000955 -0.000002426 15 6 0.000000285 -0.000000932 -0.000001586 16 6 0.000000163 -0.000000640 -0.000000202 17 6 -0.000000315 0.000001715 0.000000554 18 6 0.000000285 -0.000001045 -0.000001452 19 6 0.000000090 -0.000000455 -0.000000021 20 6 -0.000000367 0.000002033 0.000000533 21 6 0.000000190 -0.000001697 0.000003560 22 6 0.000000505 -0.000002479 -0.000001809 23 6 -0.000000200 0.000000910 0.000000341 24 6 0.000000132 -0.000000387 -0.000001303 25 6 -0.000000115 0.000000256 0.000004493 26 6 0.000000266 -0.000001128 -0.000001573 27 6 -0.000000154 0.000000996 -0.000000834 28 6 0.000000160 -0.000000514 -0.000001377 29 6 -0.000000343 0.000001640 -0.000000651 30 6 -0.000000134 0.000000871 -0.000000888 31 6 -0.000000206 0.000001577 -0.000000745 32 1 0.000000289 -0.000001161 -0.000001755 33 1 0.000000169 -0.000001266 0.000001250 34 1 0.000000384 -0.000002126 0.000000888 35 1 -0.000000251 0.000001779 -0.000002149 36 1 -0.000000158 0.000001367 -0.000002422 37 1 0.000000020 0.000000610 -0.000003559 38 1 -0.000000322 0.000001362 0.000001588 39 1 -0.000000517 0.000002565 0.000000710 40 1 0.000000254 -0.000001299 -0.000000236 41 1 -0.000000608 0.000003077 0.000000779 42 1 0.000000371 -0.000002596 0.000003227 43 1 0.000000689 -0.000003312 -0.000001991 44 1 -0.000000422 0.000001114 0.000005434 45 1 0.000000498 -0.000002233 -0.000001993 46 1 -0.000000267 0.000001595 -0.000000577 47 1 0.000000269 -0.000001111 -0.000001641 48 1 -0.000000500 0.000002743 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005434 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000020 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 108 DE= -1.50D-11 DEPred=-3.12D-11 R= 4.81D-01 Trust test= 4.81D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00124 0.00260 0.00296 0.00369 0.00545 Eigenvalues --- 0.00691 0.01007 0.01279 0.01530 0.01595 Eigenvalues --- 0.01820 0.01840 0.02049 0.02118 0.02131 Eigenvalues --- 0.02174 0.02187 0.02201 0.02216 0.02222 Eigenvalues --- 0.02230 0.02237 0.02246 0.02266 0.02278 Eigenvalues --- 0.02296 0.02307 0.02313 0.02331 0.02512 Eigenvalues --- 0.02534 0.02687 0.02922 0.02966 0.03922 Eigenvalues --- 0.04931 0.05055 0.05417 0.05588 0.05686 Eigenvalues --- 0.05741 0.05888 0.06373 0.06682 0.07323 Eigenvalues --- 0.07550 0.08157 0.08510 0.09376 0.12503 Eigenvalues --- 0.14446 0.14859 0.15313 0.15986 0.15996 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16020 Eigenvalues --- 0.16051 0.16093 0.16174 0.16706 0.16992 Eigenvalues --- 0.17791 0.19247 0.20757 0.21873 0.22063 Eigenvalues --- 0.22652 0.22885 0.23135 0.23878 0.24107 Eigenvalues --- 0.24147 0.24597 0.24860 0.24948 0.25042 Eigenvalues --- 0.25169 0.25880 0.26252 0.26799 0.27324 Eigenvalues --- 0.27861 0.28684 0.29604 0.29911 0.31585 Eigenvalues --- 0.32395 0.32596 0.34089 0.34570 0.34668 Eigenvalues --- 0.34746 0.34802 0.34935 0.34992 0.35147 Eigenvalues --- 0.35515 0.35541 0.35610 0.35630 0.35673 Eigenvalues --- 0.35700 0.35753 0.35835 0.36005 0.36227 Eigenvalues --- 0.36395 0.40675 0.42246 0.42780 0.42969 Eigenvalues --- 0.43247 0.43308 0.44877 0.46024 0.46460 Eigenvalues --- 0.46839 0.47112 0.47602 0.48071 0.48213 Eigenvalues --- 0.48423 0.49512 0.49788 0.50672 0.52374 Eigenvalues --- 0.53024 0.53694 0.55448 0.56451 0.61584 Eigenvalues --- 0.63350 0.67128 1.30015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-6.63825018D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23503384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A20 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 -0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 0.00000 0.00000 1.94246 A26 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 0.00000 0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 0.00000 0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 -0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 0.00000 0.00000 0.00000 0.00000 2.16126 A42 2.13087 0.00000 0.00000 -0.00000 -0.00000 2.13087 A43 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A46 2.07484 -0.00000 0.00000 -0.00000 -0.00000 2.07484 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A49 2.11276 0.00000 0.00000 -0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 0.00000 0.00000 2.12558 A51 2.06758 -0.00000 0.00000 0.00000 0.00000 2.06758 A52 2.12267 0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 0.00000 0.00000 -0.00000 -0.00000 1.92813 A55 2.14383 0.00000 0.00000 -0.00000 -0.00000 2.14383 A56 2.21121 -0.00000 0.00000 0.00000 0.00000 2.21121 A57 1.92338 0.00000 0.00000 0.00000 0.00000 1.92338 A58 2.11000 -0.00000 0.00000 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2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A78 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A79 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A80 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A81 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A82 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D2 3.12154 -0.00000 0.00000 -0.00000 -0.00000 3.12154 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.13164 0.00000 0.00000 0.00000 0.00000 3.13165 D5 -2.81277 -0.00000 0.00000 -0.00000 -0.00000 -2.81277 D6 -0.73142 -0.00000 0.00000 -0.00000 -0.00000 -0.73142 D7 1.38945 0.00000 0.00000 -0.00000 -0.00000 1.38944 D8 3.11486 -0.00000 0.00000 -0.00000 -0.00000 3.11485 D9 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98062 -0.00000 0.00000 -0.00001 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-0.00711 D29 3.13782 0.00000 0.00000 0.00000 0.00000 3.13782 D30 -0.91077 -0.00000 0.00000 -0.00001 -0.00001 -0.91078 D31 1.25731 -0.00000 0.00000 -0.00001 -0.00001 1.25731 D32 -2.97767 -0.00000 0.00000 -0.00001 -0.00001 -2.97767 D33 -2.98016 -0.00000 0.00000 -0.00000 -0.00000 -2.98016 D34 -0.81207 -0.00000 0.00000 -0.00000 -0.00000 -0.81207 D35 1.23613 -0.00000 0.00000 -0.00000 -0.00000 1.23613 D36 1.18264 -0.00000 0.00000 -0.00001 -0.00001 1.18263 D37 -2.93246 -0.00000 0.00000 -0.00001 -0.00001 -2.93246 D38 -0.88426 -0.00000 0.00000 -0.00001 -0.00001 -0.88426 D39 1.16944 0.00000 0.00000 0.00000 0.00000 1.16944 D40 -0.91659 -0.00000 0.00000 0.00000 0.00000 -0.91659 D41 -3.01852 -0.00000 0.00000 0.00000 0.00000 -3.01852 D42 -3.06352 0.00000 0.00000 0.00000 0.00000 -3.06351 D43 1.13364 0.00000 0.00000 0.00000 0.00000 1.13364 D44 -0.96829 0.00000 0.00000 0.00000 0.00000 -0.96829 D45 -0.95310 0.00000 0.00000 0.00000 0.00000 -0.95309 D46 -3.03913 -0.00000 0.00000 0.00000 0.00000 -3.03912 D47 1.14213 -0.00000 0.00000 0.00000 0.00000 1.14213 D48 -3.09324 -0.00000 0.00000 0.00000 0.00000 -3.09324 D49 0.05333 -0.00000 0.00000 0.00000 0.00000 0.05334 D50 1.13171 -0.00000 0.00000 0.00000 0.00000 1.13171 D51 -2.00490 -0.00000 0.00000 0.00000 0.00000 -2.00490 D52 -0.98601 0.00000 0.00000 0.00000 0.00000 -0.98601 D53 2.16056 0.00000 0.00000 0.00000 0.00000 2.16056 D54 1.12515 0.00000 0.00000 -0.00000 -0.00000 1.12514 D55 -0.97777 0.00000 0.00000 -0.00000 -0.00000 -0.97777 D56 -3.06705 0.00000 0.00000 -0.00000 -0.00000 -3.06705 D57 -1.07359 0.00000 0.00000 -0.00000 -0.00000 -1.07359 D58 3.10669 0.00000 0.00000 -0.00000 -0.00000 3.10669 D59 1.01741 0.00000 0.00000 -0.00000 -0.00000 1.01741 D60 -3.11878 -0.00000 0.00000 -0.00000 -0.00000 -3.11878 D61 1.06149 -0.00000 0.00000 -0.00000 -0.00000 1.06149 D62 -1.02779 -0.00000 0.00000 -0.00000 -0.00000 -1.02779 D63 1.94485 -0.00000 0.00000 -0.00001 -0.00001 1.94485 D64 -1.22663 -0.00000 0.00000 -0.00001 -0.00001 -1.22663 D65 -2.15642 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0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 0.00000 0.00000 0.00000 0.00000 -0.00782 D85 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D86 -3.13368 -0.00000 0.00000 -0.00000 -0.00000 -3.13368 D87 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D88 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D89 -3.03091 -0.00000 0.00000 -0.00002 -0.00002 -3.03093 D90 0.11140 -0.00000 0.00000 -0.00002 -0.00002 0.11138 D91 0.11604 -0.00000 0.00000 -0.00002 -0.00002 0.11601 D92 -3.02484 -0.00000 0.00000 -0.00002 -0.00002 -3.02486 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D95 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D96 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D97 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D100 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 -0.00000 0.00000 -0.00000 -0.00000 -3.13575 D102 0.01327 -0.00000 0.00000 -0.00000 -0.00000 0.01327 D103 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D104 -3.12903 0.00000 0.00000 -0.00000 -0.00000 -3.12903 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D107 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D108 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D109 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13150 -0.00000 0.00000 0.00000 0.00000 3.13150 D112 -0.00647 -0.00000 0.00000 0.00000 0.00000 -0.00647 D113 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.307032D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743845 2.565067 2 9 0 -3.543916 -1.092368 1.743318 3 9 0 -7.012266 -1.094045 -1.394642 4 8 0 -0.864935 0.257814 -1.278712 5 7 0 -2.114328 2.041054 0.697254 6 7 0 1.541051 -1.028290 0.241965 7 7 0 -1.823933 2.732771 -0.429238 8 7 0 -3.466203 3.759434 0.714453 9 7 0 8.629797 0.991831 -1.645797 10 6 0 -1.554003 -0.222510 -0.148058 11 6 0 -0.891257 -1.574433 0.258635 12 6 0 -1.417098 0.803483 1.000063 13 6 0 -3.033842 -0.459030 -0.479762 14 6 0 -0.807072 -2.534107 -0.932194 15 6 0 0.474436 -1.400006 0.874073 16 6 0 -3.958614 -0.880197 0.471252 17 6 0 -3.520150 -0.263908 -1.771321 18 6 0 2.646798 -0.984821 1.067098 19 6 0 -5.295200 -1.101231 0.199458 20 6 0 -4.854833 -0.472619 -2.096976 21 6 0 -3.095968 2.667840 1.360321 22 6 0 2.403129 -1.339585 2.362629 23 6 0 -5.719290 -0.887641 -1.100504 24 6 0 3.942752 -0.568977 0.499849 25 6 0 -2.662288 3.750472 -0.374546 26 6 0 5.123745 -0.629170 1.248025 27 6 0 4.000749 -0.101167 -0.816919 28 6 0 6.329858 -0.228376 0.701851 29 6 0 5.202457 0.301269 -1.373864 30 6 0 6.374297 0.240254 -0.615006 31 6 0 7.622237 0.655981 -1.185726 32 1 0 -1.536912 -2.014340 1.022457 33 1 0 -0.359593 1.030084 1.142990 34 1 0 -1.830289 0.414711 1.928980 35 1 0 -0.148696 -2.126456 -1.698749 36 1 0 -1.794598 -2.698537 -1.367326 37 1 0 -0.410376 -3.498516 -0.607856 38 1 0 -1.055013 1.212097 -1.357869 39 1 0 -2.820810 0.053008 -2.534427 40 1 0 -5.976134 -1.427336 0.974999 41 1 0 -5.224467 -0.319205 -3.103416 42 1 0 -3.498446 2.302316 2.294170 43 1 0 3.089275 -1.380429 3.194720 44 1 0 -2.688783 4.508204 -1.144596 45 1 0 5.108290 -0.998704 2.266748 46 1 0 3.087354 -0.056679 -1.396367 47 1 0 7.239447 -0.279382 1.288849 48 1 0 5.237936 0.664110 -2.394573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417495 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623915 4.258238 6.295287 0.000000 5 N 5.099326 3.599486 6.180183 2.940301 0.000000 6 N 2.557119 5.302363 8.708733 3.123346 4.794785 7 N 5.968016 4.723349 6.518844 2.786879 1.353436 8 N 7.173876 4.960300 6.370172 4.795899 2.186479 9 N 9.346068 12.807391 15.782524 9.530134 11.046582 10 C 3.869306 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077867 6.358525 2.391915 3.841879 12 C 3.690902 2.944492 6.375039 2.407375 1.452379 13 C 5.021832 2.367145 4.131357 2.419988 2.912265 14 C 3.907868 4.089901 6.386867 2.813938 5.029524 15 C 1.747039 4.122787 7.828881 3.029317 4.309739 16 C 5.222607 1.354674 3.584979 3.732063 3.462105 17 C 6.261441 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228465 9.968430 4.402185 5.653408 19 C 6.520807 2.334647 2.342973 4.864077 4.498855 20 C 7.398284 4.104930 2.352436 4.137920 4.651521 21 C 5.973702 3.806114 6.089251 4.213102 1.340199 22 C 1.716439 5.984313 10.140366 5.146969 5.882993 23 C 7.482402 3.586292 1.341978 4.990850 4.980455 24 C 3.982000 7.607256 11.130013 5.192370 6.598443 25 C 7.103110 5.358704 6.590314 4.030714 2.090724 26 C 4.704289 8.694148 12.429101 6.560139 7.734542 27 C 4.972034 8.028652 11.072762 4.900714 6.654022 28 C 6.077263 9.966069 13.533548 7.478238 8.743833 29 C 6.288565 9.389253 12.294176 6.068293 7.800752 30 C 6.761106 10.281464 13.475468 7.269614 8.776199 31 C 8.190989 11.675572 14.740247 8.497015 10.013228 32 H 2.769559 2.323303 6.055477 3.302971 4.109183 33 H 3.307901 3.873643 7.430313 2.591604 2.073604 34 H 3.421689 2.289601 6.338429 3.353478 2.059810 35 H 4.373710 4.944157 6.947442 2.524713 5.193523 36 H 4.778747 3.913566 5.458864 3.100345 5.179618 37 H 3.806118 4.597460 7.070040 3.842745 5.940842 38 H 5.232148 4.595928 6.388153 0.976243 2.456186 39 H 6.478037 4.487078 4.492565 2.333284 3.859431 40 H 6.916149 2.572587 2.607653 5.834664 5.198116 41 H 8.356037 5.187761 2.591623 4.761094 5.448750 42 H 5.871218 3.439387 6.122869 4.886804 2.129362 43 H 2.452216 6.796232 11.098891 6.191220 6.709797 44 H 8.040922 6.359065 7.080976 4.627119 3.131972 45 H 4.434233 8.668530 12.661862 7.058933 7.991850 46 H 4.900543 7.409724 10.152755 3.966526 5.986754 47 H 6.776526 10.823511 14.525017 8.518330 9.655440 48 H 7.110700 9.865509 12.416055 6.217335 8.093897 6 7 8 9 10 6 N 0.000000 7 N 5.091092 0.000000 8 N 6.943929 2.249248 0.000000 9 N 7.608867 10.667303 12.631058 0.000000 10 C 3.221919 2.980874 4.500701 10.364730 0.000000 11 C 2.492925 4.460388 5.940392 10.043059 1.559592 12 C 3.561005 2.435276 3.608054 10.391157 1.545828 13 C 4.666325 3.413799 4.405510 11.811227 1.534891 14 C 3.026518 5.387669 7.027879 10.099305 2.552696 15 C 1.294373 4.905198 6.494146 8.864567 2.558479 16 C 5.506435 4.292003 4.672022 12.901724 2.568706 17 C 5.500305 3.695731 4.729616 12.215312 2.549987 18 C 1.380366 6.003911 7.746037 6.860264 4.438970 19 C 6.836772 5.210041 5.218861 14.201810 3.858688 20 C 6.832771 4.716168 5.267134 13.571419 3.841395 21 C 6.034405 2.196545 1.321286 12.220446 3.606519 22 C 2.310260 6.499743 7.947675 7.763657 4.817707 23 C 7.384751 5.360204 5.474100 14.481921 4.324253 24 C 2.458788 6.709649 8.583345 5.385936 5.545641 25 C 6.394116 1.319677 1.353617 11.693475 4.130881 26 C 3.742613 7.898486 9.660836 4.826412 6.834233 27 C 2.833886 6.489100 8.544280 4.828019 5.596193 28 C 4.876887 8.748260 10.576653 3.505721 7.929542 29 C 4.217170 7.494976 9.563767 3.506777 6.886704 30 C 5.069898 8.570771 10.535062 2.591270 7.955509 31 C 6.469613 9.701311 11.670287 1.157428 9.276415 32 H 3.324954 4.972411 6.095367 10.932457 2.140340 33 H 2.942992 2.741411 4.157405 9.412116 2.159262 34 H 4.036609 3.306757 3.916435 11.069124 2.190085 35 H 2.797782 5.294353 7.174476 9.316032 2.829231 36 H 4.062770 5.511804 6.988094 11.061843 2.770418 37 H 3.260718 6.392104 7.985263 10.147180 3.500217 38 H 3.783960 1.940629 4.073976 9.691592 1.941836 39 H 5.282366 3.550594 4.970850 11.523344 2.715781 40 H 7.563376 6.043108 5.768034 15.035098 4.718910 41 H 7.580673 5.294282 5.856869 13.992286 4.713363 42 H 6.379735 3.225871 2.149358 12.819321 4.014982 43 H 3.352576 7.361461 8.691617 7.730175 5.837377 44 H 7.104001 2.100444 2.149675 11.862813 4.965931 45 H 4.101929 8.321536 9.928315 5.627722 7.128809 46 H 2.453408 5.730367 7.871937 5.646261 4.809155 47 H 5.841964 9.704110 11.456566 3.487292 8.910258 48 H 4.845875 7.616554 9.747262 3.488951 7.208562 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531710 3.904517 3.077197 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391766 3.825872 4.481562 17 C 3.570612 3.639055 1.393805 3.635757 4.923976 18 C 3.676831 4.440470 5.910913 4.280966 2.220089 19 C 4.429688 4.394153 2.446938 4.845313 5.816620 20 C 4.740552 4.799804 2.435483 4.689437 6.171571 21 C 4.906255 2.534603 3.628647 6.128206 5.434297 22 C 3.915983 4.587315 6.198001 4.752697 2.437069 23 C 5.062493 5.077513 2.789383 5.183537 6.521020 24 C 4.943356 5.555344 7.045891 5.336039 3.586066 25 C 5.647308 3.482068 4.227177 6.576377 6.158369 26 C 6.168684 6.700493 8.340288 6.599752 4.727590 27 C 5.221020 5.785575 7.051752 5.389585 4.120840 28 C 7.358859 7.821060 9.440777 7.676084 5.973972 29 C 6.581539 7.050266 8.319500 6.659494 5.504701 30 C 7.539536 7.976936 9.435060 7.705176 6.302076 31 C 8.918548 9.301021 10.737487 9.016329 7.717572 32 H 1.092618 2.820458 2.629914 2.150229 2.108304 33 H 2.801475 1.090914 3.464447 4.148504 2.583265 34 H 2.761979 1.088466 2.830901 4.234243 3.117336 35 H 2.165059 4.180547 3.548283 1.089608 2.745075 36 H 2.173335 4.243959 2.709039 1.091597 3.443627 37 H 2.164290 4.701711 4.017145 1.092084 2.717122 38 H 3.225624 2.420313 2.734867 3.778454 3.760832 39 H 3.764695 3.876370 2.128195 3.649035 4.958605 40 H 5.137197 5.075627 3.422139 5.619745 6.451417 41 H 5.626339 5.709205 3.420811 5.397534 7.033210 42 H 5.096079 2.872842 3.941521 6.406552 5.613168 43 H 4.950038 5.467485 7.200233 5.791711 3.496165 44 H 6.496048 4.465614 5.023394 7.292469 6.999138 45 H 6.352838 6.887166 8.609813 6.897985 4.855223 46 H 4.568583 5.174248 6.202506 4.638928 3.713053 47 H 8.297400 8.728790 10.425964 8.646577 6.869732 48 H 7.043976 7.472112 8.564476 6.993516 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633057 6.826975 0.000000 19 C 1.381734 2.781346 7.990099 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758080 4.310714 6.812288 4.515542 4.990891 22 C 6.652828 7.302866 1.365149 8.000024 8.562577 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907545 7.806804 1.474515 9.258147 9.173347 25 C 4.882513 4.336146 7.258632 5.549841 5.060486 26 C 9.118971 9.163339 2.508882 10.482211 10.525472 27 C 8.100478 7.582961 2.482649 9.404670 8.955326 28 C 10.311678 10.155811 3.777637 11.668601 11.532147 29 C 9.419423 8.749930 3.760812 10.707154 10.112906 30 C 10.450091 9.974534 4.269020 11.774553 11.348911 31 C 11.799217 11.195620 5.702844 13.109794 12.561106 32 H 2.730338 3.847394 4.308751 3.954216 4.807949 33 H 4.129572 4.489627 3.619943 5.458294 5.741314 34 H 2.886438 4.124122 4.769260 4.158718 5.113076 35 H 4.558239 3.852409 4.094878 5.580393 5.004148 36 H 3.371898 3.011338 5.346891 4.154566 3.853847 37 H 4.539831 4.635411 4.297726 5.500931 5.579134 38 H 4.019238 2.902832 4.940680 5.075031 4.221751 39 H 3.346577 1.082517 6.628937 3.863807 2.145902 40 H 2.150235 3.863638 8.634770 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696373 4.807723 7.076369 4.381812 5.368633 43 H 7.572335 8.342223 2.208861 8.907804 9.588276 44 H 5.767002 4.884364 7.970780 6.329744 5.514291 45 H 9.243733 9.554889 2.738302 10.607394 10.889568 46 H 7.335656 6.621378 2.669118 8.596799 7.983871 47 H 11.243933 11.186323 4.651800 12.608711 12.560763 48 H 9.755736 8.829142 4.627757 10.990559 10.160941 21 22 23 24 25 21 C 0.000000 22 C 6.877800 0.000000 23 C 5.057561 8.841449 0.000000 24 C 7.794932 2.536577 9.798863 0.000000 25 C 2.090439 7.685002 5.602175 7.940325 0.000000 26 C 8.857006 3.024695 11.097468 1.399334 9.079445 27 C 7.922825 3.767704 9.755927 1.398602 7.708884 28 C 9.882704 4.405924 12.201027 2.419729 9.891843 29 C 9.052087 4.948739 10.989667 2.419707 8.645800 30 C 9.974016 5.208875 12.155768 2.794668 9.697387 31 C 11.198653 6.619078 13.430799 4.228509 10.770578 32 H 4.946475 4.216074 4.823764 5.691126 6.037479 33 H 3.196439 3.838683 6.118602 4.634738 3.873736 34 H 2.646112 4.602981 5.098845 6.028106 4.138328 35 H 6.405435 4.860634 5.737951 4.898930 6.527630 36 H 6.158865 5.777563 4.330559 6.398324 6.582418 37 H 7.007858 4.626076 5.936660 5.362736 7.594299 38 H 3.697734 5.684358 5.121583 5.621476 3.161267 39 H 4.699162 7.294519 3.367809 7.439050 4.285027 40 H 5.021384 8.493837 2.159851 9.967289 6.293850 41 H 5.777360 9.439229 2.140006 9.853111 5.529355 42 H 1.080589 6.935180 5.160599 8.175288 3.149344 43 H 7.616477 1.079278 9.812370 2.940953 8.493897 44 H 3.134861 8.510278 6.188785 8.512299 1.080665 45 H 9.031888 2.728239 11.339630 2.159879 9.482247 46 H 7.297657 4.030392 8.850706 2.142379 6.971148 47 H 10.747652 5.066261 13.191203 3.402144 10.819010 48 H 9.357784 5.889133 11.141963 3.402306 8.718927 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140784 8.073322 7.518211 8.387593 33 H 5.729847 4.912592 6.821076 6.148343 7.004260 34 H 7.064841 6.465841 8.276920 7.770532 8.591713 35 H 6.222859 4.700778 7.165001 5.885085 7.023193 36 H 7.680222 6.374584 8.740136 7.612992 8.713972 37 H 6.504148 5.571689 7.605255 6.821219 7.746627 38 H 6.953992 5.251478 7.800880 6.323432 7.529341 39 H 8.825433 7.036141 9.710170 8.110570 9.395170 40 H 11.131888 10.222910 12.367277 11.552754 12.563523 41 H 11.230165 9.506851 12.165144 10.587590 11.875878 42 H 9.166799 8.467204 10.273044 9.652170 10.496974 43 H 2.914288 4.308195 4.247705 5.307127 5.285073 44 H 9.651572 8.130407 10.352799 8.945532 10.031714 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323009 3.266363 0.000000 34 H 9.955393 2.609241 1.777474 0.000000 35 H 8.269978 3.056907 4.252495 4.737690 0.000000 36 H 9.998127 2.499119 4.718426 4.534228 1.773728 37 H 9.061824 2.475840 4.855540 4.874940 1.772307 38 H 8.696756 4.038326 2.602121 3.469907 3.476140 39 H 10.547028 4.309727 4.531629 4.586280 3.548044 40 H 13.925682 4.478115 6.132917 4.635865 6.449554 41 H 13.025602 5.787432 6.596934 6.114253 5.568007 42 H 11.768164 4.909010 3.577176 2.545420 6.839463 43 H 6.624425 5.149969 4.681331 5.387647 5.914985 44 H 11.007200 6.968968 4.770272 5.190431 7.125858 45 H 4.580119 6.836556 5.939408 7.089126 6.680785 46 H 4.595369 5.573776 4.417106 5.955111 3.853236 47 H 2.673005 8.950169 7.712418 9.118753 8.180592 48 H 2.673250 8.046662 6.631789 8.289458 6.106327 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979966 4.813310 0.000000 39 H 3.160100 4.704805 2.417812 0.000000 40 H 4.958597 6.145965 6.051968 4.946065 0.000000 41 H 4.520976 6.285802 4.772438 2.497970 4.292602 42 H 6.427922 7.183842 4.527287 5.369723 4.667917 43 H 6.811894 5.585109 6.679999 8.355057 9.333328 44 H 7.265418 8.341871 3.684971 4.668815 7.108446 45 H 7.984096 6.705825 7.484103 9.328881 11.167668 46 H 5.551010 4.970121 4.332491 6.017775 9.468310 47 H 9.722219 8.513525 8.833329 10.767391 13.269057 48 H 7.862517 7.240390 6.401270 8.083094 11.894685 41 42 43 44 45 41 H 0.000000 42 H 6.243833 0.000000 43 H 10.483846 7.600768 0.000000 44 H 5.794010 4.164927 9.321568 0.000000 45 H 11.664744 9.218102 2.254610 10.136946 0.000000 46 H 8.489364 7.909341 4.778116 7.366499 4.288357 47 H 13.215246 11.089553 4.697720 11.287710 2.452660 48 H 10.532390 10.049498 6.327486 8.897887 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747187 0.0627368 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4856510862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2806. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2261 2088. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3390 2503. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000549 -0.000002758 -0.000001997 2 9 0.000000391 -0.000002000 -0.000000427 3 9 -0.000000238 0.000001188 0.000000335 4 8 -0.000000269 0.000001291 0.000000510 5 7 0.000000043 -0.000000877 0.000002663 6 7 0.000000168 -0.000000211 -0.000001296 7 7 -0.000000248 0.000000342 0.000003289 8 7 0.000000048 -0.000000839 0.000004745 9 7 -0.000000250 0.000002136 -0.000000609 10 6 0.000000005 0.000000067 0.000000209 11 6 0.000000124 -0.000000290 -0.000001398 12 6 0.000000156 -0.000001117 0.000001203 13 6 -0.000000056 0.000000398 0.000000142 14 6 -0.000000062 0.000000914 -0.000002471 15 6 0.000000201 -0.000000963 -0.000001404 16 6 0.000000115 -0.000000732 0.000000134 17 6 -0.000000368 0.000001735 0.000000471 18 6 0.000000190 -0.000001080 -0.000001539 19 6 0.000000074 -0.000000436 -0.000000027 20 6 -0.000000430 0.000002006 0.000000578 21 6 0.000000222 -0.000001628 0.000003584 22 6 0.000000555 -0.000002409 -0.000001772 23 6 -0.000000150 0.000000943 0.000000200 24 6 0.000000130 -0.000000410 -0.000001289 25 6 -0.000000255 0.000000252 0.000004684 26 6 0.000000326 -0.000001174 -0.000001608 27 6 -0.000000154 0.000001053 -0.000000817 28 6 0.000000158 -0.000000496 -0.000001544 29 6 -0.000000119 0.000001684 -0.000000517 30 6 -0.000000026 0.000000945 -0.000000992 31 6 -0.000000629 0.000001412 -0.000000561 32 1 0.000000273 -0.000001178 -0.000001748 33 1 0.000000186 -0.000001245 0.000001278 34 1 0.000000351 -0.000002187 0.000000905 35 1 -0.000000253 0.000001791 -0.000002136 36 1 -0.000000168 0.000001364 -0.000002429 37 1 0.000000015 0.000000615 -0.000003546 38 1 -0.000000306 0.000001405 0.000001617 39 1 -0.000000495 0.000002558 0.000000719 40 1 0.000000248 -0.000001300 -0.000000241 41 1 -0.000000602 0.000003075 0.000000805 42 1 0.000000345 -0.000002603 0.000003277 43 1 0.000000702 -0.000003289 -0.000001990 44 1 -0.000000401 0.000001078 0.000005430 45 1 0.000000477 -0.000002261 -0.000001984 46 1 -0.000000294 0.000001602 -0.000000573 47 1 0.000000244 -0.000001121 -0.000001651 48 1 -0.000000522 0.000002752 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005430 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000046 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 109 DE= 1.59D-11 DEPred=-3.31D-12 R=-4.81D+00 Trust test=-4.81D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00129 0.00271 0.00313 0.00407 0.00543 Eigenvalues --- 0.00687 0.01006 0.01254 0.01529 0.01594 Eigenvalues --- 0.01816 0.01844 0.02049 0.02118 0.02133 Eigenvalues --- 0.02174 0.02187 0.02201 0.02217 0.02222 Eigenvalues --- 0.02230 0.02237 0.02248 0.02266 0.02278 Eigenvalues --- 0.02295 0.02305 0.02313 0.02331 0.02514 Eigenvalues --- 0.02534 0.02678 0.02923 0.02971 0.03921 Eigenvalues --- 0.04933 0.05038 0.05413 0.05585 0.05686 Eigenvalues --- 0.05739 0.05891 0.06378 0.06671 0.07319 Eigenvalues --- 0.07541 0.08164 0.08471 0.09371 0.12433 Eigenvalues --- 0.14419 0.14800 0.15302 0.15986 0.15996 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16020 Eigenvalues --- 0.16052 0.16093 0.16176 0.16702 0.16994 Eigenvalues --- 0.17762 0.19239 0.20844 0.21876 0.22050 Eigenvalues --- 0.22651 0.22869 0.23123 0.23862 0.24079 Eigenvalues --- 0.24146 0.24600 0.24867 0.24947 0.25042 Eigenvalues --- 0.25161 0.25877 0.26250 0.26820 0.27339 Eigenvalues --- 0.27866 0.28674 0.29608 0.29895 0.31530 Eigenvalues --- 0.32376 0.32561 0.34113 0.34570 0.34666 Eigenvalues --- 0.34740 0.34805 0.34943 0.34991 0.35152 Eigenvalues --- 0.35515 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35701 0.35752 0.35839 0.36008 0.36224 Eigenvalues --- 0.36383 0.40663 0.42262 0.42750 0.42900 Eigenvalues --- 0.43220 0.43295 0.44844 0.45988 0.46463 Eigenvalues --- 0.46802 0.47114 0.47602 0.48063 0.48209 Eigenvalues --- 0.48415 0.49510 0.49733 0.50659 0.52297 Eigenvalues --- 0.52998 0.53653 0.55411 0.56451 0.61576 Eigenvalues --- 0.63361 0.66969 1.29916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.08459023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29131546D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87554 A24 1.89761 -0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 0.00000 0.00000 0.00000 0.00000 1.94247 A26 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 -0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 -0.00000 0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 -0.00000 0.00000 0.00000 0.00000 2.13087 A43 2.05873 -0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 0.00000 0.00000 0.00000 0.00000 1.99997 A46 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11276 -0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 -0.00000 0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A54 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A55 2.14383 0.00000 0.00000 -0.00000 -0.00000 2.14383 A56 2.21121 -0.00000 0.00000 0.00000 0.00000 2.21122 A57 1.92338 -0.00000 0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 -0.00000 0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 -0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 0.00000 0.00000 -0.00000 -0.00000 2.13127 A63 2.12227 -0.00000 0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A67 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 -0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A75 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09935 A77 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-0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000428 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.739730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743855 2.565074 2 9 0 -3.543910 -1.092338 1.743332 3 9 0 -7.012272 -1.094049 -1.394614 4 8 0 -0.864935 0.257785 -1.278728 5 7 0 -2.114309 2.041058 0.697220 6 7 0 1.541045 -1.028297 0.241971 7 7 0 -1.823919 2.732755 -0.429287 8 7 0 -3.466170 3.759449 0.714405 9 7 0 8.629778 0.991890 -1.645771 10 6 0 -1.554001 -0.222520 -0.148064 11 6 0 -0.891262 -1.574442 0.258643 12 6 0 -1.417085 0.803487 1.000042 13 6 0 -3.033842 -0.459037 -0.479759 14 6 0 -0.807078 -2.534128 -0.932175 15 6 0 0.474431 -1.400014 0.874082 16 6 0 -3.958613 -0.880186 0.471265 17 6 0 -3.520155 -0.263934 -1.771319 18 6 0 2.646793 -0.984829 1.067103 19 6 0 -5.295201 -1.101218 0.199480 20 6 0 -4.854840 -0.472644 -2.096966 21 6 0 -3.095936 2.667862 1.360286 22 6 0 2.403127 -1.339595 2.362634 23 6 0 -5.719295 -0.887646 -1.100484 24 6 0 3.942745 -0.568977 0.499855 25 6 0 -2.662266 3.750464 -0.374602 26 6 0 5.123756 -0.629277 1.247993 27 6 0 4.000720 -0.101050 -0.816872 28 6 0 6.329866 -0.228468 0.701824 29 6 0 5.202425 0.301402 -1.373812 30 6 0 6.374283 0.240282 -0.614991 31 6 0 7.622220 0.656026 -1.185705 32 1 0 -1.536921 -2.014338 1.022469 33 1 0 -0.359577 1.030084 1.142960 34 1 0 -1.830273 0.414730 1.928967 35 1 0 -0.148697 -2.126489 -1.698733 36 1 0 -1.794603 -2.698559 -1.367309 37 1 0 -0.410387 -3.498536 -0.607825 38 1 0 -1.055011 1.212067 -1.357897 39 1 0 -2.820817 0.052967 -2.534433 40 1 0 -5.976134 -1.427308 0.975028 41 1 0 -5.224476 -0.319245 -3.103407 42 1 0 -3.498408 2.302355 2.294146 43 1 0 3.089275 -1.380432 3.194725 44 1 0 -2.688763 4.508183 -1.144664 45 1 0 5.108317 -0.998913 2.266680 46 1 0 3.087311 -0.056482 -1.396291 47 1 0 7.239471 -0.279558 1.288792 48 1 0 5.237888 0.664336 -2.394488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417493 0.000000 3 F 8.735696 4.677205 0.000000 4 O 4.623926 4.258238 6.295288 0.000000 5 N 5.099341 3.599483 6.180187 2.940300 0.000000 6 N 2.557119 5.302354 8.708730 3.123343 4.794768 7 N 5.968034 4.723344 6.518842 2.786876 1.353436 8 N 7.173890 4.960300 6.370184 4.795900 2.186480 9 N 9.346065 12.807369 15.782521 9.530121 11.046527 10 C 3.869313 2.879879 5.666231 1.408511 2.480369 11 C 2.834294 3.077867 6.358522 2.391915 3.841878 12 C 3.690915 2.944490 6.375041 2.407374 1.452379 13 C 5.021835 2.367145 4.131357 2.419988 2.912266 14 C 3.907862 4.089908 6.386871 2.813934 5.029524 15 C 1.747038 4.122781 7.828877 3.029321 4.309737 16 C 5.222606 1.354674 3.584979 3.732063 3.462106 17 C 6.261444 3.611038 3.609139 2.750460 3.658288 18 C 2.535370 6.228455 9.968426 4.402186 5.653397 19 C 6.520803 2.334647 2.342973 4.864077 4.498857 20 C 7.398284 4.104930 2.352437 4.137921 4.651525 21 C 5.973714 3.806115 6.089264 4.213103 1.340199 22 C 1.716439 5.984307 10.140363 5.146976 5.882997 23 C 7.482400 3.586292 1.341978 4.990851 4.980459 24 C 3.981999 7.607243 11.130010 5.192367 6.598419 25 C 7.103126 5.358700 6.590317 4.030713 2.090724 26 C 4.704288 8.694149 12.429102 6.560154 7.734574 27 C 4.972032 8.028621 11.072752 4.900681 6.653923 28 C 6.077262 9.966066 13.533549 7.478248 8.743848 29 C 6.288562 9.389221 12.294167 6.068262 7.800652 30 C 6.761104 10.281446 13.475464 7.269603 8.776154 31 C 8.190986 11.675551 14.740243 8.497002 10.013177 32 H 2.769561 2.323302 6.055468 3.302971 4.109185 33 H 3.307920 3.873641 7.430315 2.591602 2.073605 34 H 3.421699 2.289600 6.338432 3.353478 2.059811 35 H 4.373703 4.944163 6.947451 2.524710 5.193521 36 H 4.778743 3.913580 5.458871 3.100339 5.179620 37 H 3.806106 4.597467 7.070041 3.842742 5.940841 38 H 5.232162 4.595925 6.388152 0.976243 2.456185 39 H 6.478042 4.487078 4.492565 2.333285 3.859435 40 H 6.916145 2.572588 2.607651 5.834665 5.198118 41 H 8.356037 5.187761 2.591624 4.761095 5.448755 42 H 5.871226 3.439391 6.122887 4.886806 2.129361 43 H 2.452217 6.796225 11.098887 6.191228 6.709799 44 H 8.040939 6.359060 7.080976 4.627116 3.131971 45 H 4.434233 8.668544 12.661864 7.058962 7.991930 46 H 4.900539 7.409678 10.152740 3.966463 5.986594 47 H 6.776526 10.823517 14.525021 8.518350 9.655486 48 H 7.110696 9.865467 12.416042 6.217287 8.093752 6 7 8 9 10 6 N 0.000000 7 N 5.091079 0.000000 8 N 6.943912 2.249249 0.000000 9 N 7.608867 10.667250 12.630985 0.000000 10 C 3.221912 2.980871 4.500702 10.364713 0.000000 11 C 2.492924 4.460386 5.940393 10.043060 1.559592 12 C 3.560988 2.435276 3.608054 10.391115 1.545828 13 C 4.666321 3.413795 4.405515 11.811216 1.534891 14 C 3.026521 5.387664 7.027881 10.099320 2.552696 15 C 1.294374 4.905198 6.494143 8.864567 2.558479 16 C 5.506429 4.291999 4.672026 12.901709 2.568706 17 C 5.500303 3.695729 4.729625 12.215307 2.549987 18 C 1.380366 6.003905 7.746024 6.860263 4.438966 19 C 6.836767 5.210038 5.218868 14.201799 3.858688 20 C 6.832769 4.716167 5.267146 13.571417 3.841395 21 C 6.034386 2.196545 1.321286 12.220378 3.606521 22 C 2.310260 6.499752 7.947677 7.763653 4.817710 23 C 7.384748 5.360202 5.474111 14.481916 4.324253 24 C 2.458788 6.709632 8.583317 5.385935 5.545634 25 C 6.394102 1.319677 1.353617 11.693411 4.130880 26 C 3.742608 7.898527 9.660873 4.826411 6.834243 27 C 2.833891 6.488998 8.544163 4.828019 5.596159 28 C 4.876884 8.748284 10.576672 3.505720 7.929547 29 C 4.217174 7.494873 9.563644 3.506777 6.886672 30 C 5.069898 8.570731 10.535006 2.591270 7.955495 31 C 6.469612 9.701263 11.670221 1.157428 9.276399 32 H 3.324956 4.972410 6.095369 10.932460 2.140340 33 H 2.942971 2.741413 4.157405 9.412066 2.159261 34 H 4.036591 3.306757 3.916435 11.069080 2.190085 35 H 2.797783 5.294347 7.174477 9.316047 2.829231 36 H 4.062771 5.511798 6.988100 11.061857 2.770418 37 H 3.260724 6.392100 7.985265 10.147208 3.500217 38 H 3.783955 1.940626 4.073976 9.691568 1.941836 39 H 5.282366 3.550593 4.970860 11.523342 2.715782 40 H 7.563370 6.043105 5.768040 15.035085 4.718910 41 H 7.580673 5.294281 5.856883 13.992289 4.713363 42 H 6.379714 3.225871 2.149358 12.819250 4.014985 43 H 3.352576 7.361470 8.691618 7.730168 5.837381 44 H 7.103988 2.100444 2.149676 11.862748 4.965928 45 H 4.101918 8.321627 9.928413 5.627722 7.128833 46 H 2.453419 5.730194 7.871752 5.646262 4.809097 47 H 5.841960 9.704167 11.456625 3.487290 8.910273 48 H 4.845882 7.616397 9.747081 3.488952 7.208516 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525869 2.529364 0.000000 14 C 1.531709 3.904516 3.077201 0.000000 15 C 1.508080 2.906736 3.876378 2.488181 0.000000 16 C 3.152117 3.094144 1.391767 3.825878 4.481558 17 C 3.570610 3.639057 1.393805 3.635757 4.923976 18 C 3.676831 4.440459 5.910910 4.280965 2.220088 19 C 4.429686 4.394154 2.446938 4.845320 5.816616 20 C 4.740549 4.799806 2.435483 4.689439 6.171570 21 C 4.906256 2.534603 3.628652 6.128210 5.434292 22 C 3.915984 4.587317 6.198001 4.752693 2.437070 23 C 5.062491 5.077515 2.789384 5.183542 6.521018 24 C 4.943355 5.555324 7.045885 5.336042 3.586066 25 C 5.647307 3.482067 4.227176 6.576375 6.158368 26 C 6.168678 6.700514 8.340295 6.599726 4.727586 27 C 5.221026 5.785497 7.051728 5.389628 4.120843 28 C 7.358855 7.821069 9.440781 7.676066 5.973970 29 C 6.581544 7.050190 8.319477 6.659534 5.504704 30 C 7.539536 7.976901 9.435049 7.705187 6.302076 31 C 8.918548 9.300982 10.737476 9.016342 7.717571 32 H 1.092618 2.820462 2.629910 2.150230 2.108305 33 H 2.801474 1.090914 3.464447 4.148500 2.583262 34 H 2.761979 1.088466 2.830902 4.234244 3.117329 35 H 2.165059 4.180544 3.548289 1.089608 2.745073 36 H 2.173335 4.243960 2.709044 1.091597 3.443627 37 H 2.164289 4.701711 4.017147 1.092084 2.717121 38 H 3.225624 2.420313 2.734865 3.778451 3.760836 39 H 3.764693 3.876372 2.128195 3.649032 4.958607 40 H 5.137196 5.075629 3.422139 5.619753 6.451413 41 H 5.626336 5.709208 3.420811 5.397533 7.033209 42 H 5.096080 2.872841 3.941529 6.406557 5.613161 43 H 4.950039 5.467487 7.200233 5.791708 3.496166 44 H 6.496046 4.465613 5.023391 7.292465 6.999137 45 H 6.352825 6.887226 8.609828 6.897931 4.855215 46 H 4.568594 5.174122 6.202467 4.639008 3.713059 47 H 8.297394 8.728821 10.425974 8.646544 6.869728 48 H 7.043984 7.472005 8.564443 6.993579 6.134787 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633051 6.826974 0.000000 19 C 1.381734 2.781345 7.990093 0.000000 20 C 2.750478 1.389601 8.157706 2.421299 0.000000 21 C 3.758086 4.310724 6.812272 4.515551 4.990904 22 C 6.652825 7.302868 1.365149 8.000020 8.562577 23 C 2.360180 2.382279 8.642876 1.383971 1.382926 24 C 7.907536 7.806802 1.474515 9.258140 9.173345 25 C 4.882511 4.336148 7.258624 5.549840 5.060490 26 C 9.118974 9.163347 2.508881 10.482212 10.525477 27 C 8.100453 7.582946 2.482649 9.404651 8.955316 28 C 10.311678 10.155817 3.777637 11.668600 11.532151 29 C 9.419399 8.749915 3.760812 10.707135 10.112897 30 C 10.450079 9.974529 4.269018 11.774542 11.348909 31 C 11.799203 11.195614 5.702843 13.109783 12.561103 32 H 2.730334 3.847387 4.308752 3.954209 4.807940 33 H 4.129572 4.489628 3.619930 5.458295 5.741316 34 H 2.886440 4.124125 4.769245 4.158720 5.113079 35 H 4.558248 3.852415 4.094875 5.580402 5.004155 36 H 3.371910 3.011337 5.346890 4.154577 3.853849 37 H 4.539835 4.635410 4.297727 5.500935 5.579133 38 H 4.019237 2.902832 4.940681 5.075029 4.221751 39 H 3.346577 1.082517 6.628939 3.863806 2.145902 40 H 2.150235 3.863638 8.634764 1.082349 3.406733 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696383 4.807735 7.076349 4.381826 5.368649 43 H 7.572331 8.342225 2.208861 8.907799 9.588276 44 H 5.766998 4.884364 7.970775 6.329741 5.514292 45 H 9.243745 9.554902 2.738299 10.607401 10.889576 46 H 7.335618 6.621351 2.669118 8.596770 7.983852 47 H 11.243940 11.186334 4.651800 12.608716 12.560772 48 H 9.755703 8.829119 4.627756 10.990533 10.160926 21 22 23 24 25 21 C 0.000000 22 C 6.877799 0.000000 23 C 5.057573 8.841447 0.000000 24 C 7.794903 2.536576 9.798859 0.000000 25 C 2.090439 7.685009 5.602178 7.940303 0.000000 26 C 8.857036 3.024698 11.097471 1.399334 9.079487 27 C 7.922716 3.767699 9.755914 1.398602 7.708771 28 C 9.882715 4.405925 12.201029 2.419729 9.891868 29 C 9.051974 4.948734 10.989654 2.419707 8.645682 30 C 9.973962 5.208871 12.155762 2.794667 9.697339 31 C 11.198591 6.619074 13.430793 4.228508 10.770519 32 H 4.946478 4.216076 4.823756 5.691127 6.037479 33 H 3.196437 3.838687 6.118603 4.634712 3.873737 34 H 2.646111 4.602977 5.098848 6.028082 4.138328 35 H 6.405436 4.860629 5.737960 4.898932 6.527627 36 H 6.158873 5.777560 4.330566 6.398327 6.582416 37 H 7.007860 4.626069 5.936662 5.362744 7.594297 38 H 3.697734 5.684369 5.121582 5.621470 3.161265 39 H 4.699171 7.294524 3.367809 7.439051 4.285031 40 H 5.021392 8.493831 2.159850 9.967281 6.293849 41 H 5.777374 9.439230 2.140006 9.853112 5.529360 42 H 1.080589 6.935172 5.160616 8.175255 3.149343 43 H 7.616475 1.079278 9.812367 2.940951 8.493904 44 H 3.134861 8.510288 6.188785 8.512279 1.080665 45 H 9.031974 2.728245 11.339636 2.159878 9.482347 46 H 7.297487 4.030385 8.850685 2.142379 6.970963 47 H 10.747699 5.066264 13.191210 3.402144 10.819073 48 H 9.357622 5.889127 11.141946 3.402305 8.718748 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420775 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452605 2.452866 1.433842 32 H 6.806899 6.140791 8.073319 7.518217 8.387594 33 H 5.729874 4.912495 6.821086 6.148251 7.004217 34 H 7.064856 6.465767 8.276923 7.770459 8.591676 35 H 6.222829 4.700824 7.164980 5.885128 7.023203 36 H 7.680197 6.374622 8.740118 7.613029 8.713982 37 H 6.504110 5.571757 7.605231 6.821284 7.746648 38 H 6.954019 5.251419 7.800898 6.323375 7.529322 39 H 8.825443 7.036129 9.710179 8.110559 9.395169 40 H 11.131888 10.222891 12.367276 11.552734 12.563512 41 H 11.230170 9.506845 12.165149 10.587586 11.875879 42 H 9.166822 8.467096 10.273049 9.652058 10.496917 43 H 2.914294 4.308186 4.247707 5.307117 5.285067 44 H 9.651620 8.130293 10.352828 8.945410 10.031666 45 H 1.083786 3.397237 2.129447 3.866892 3.382647 46 H 3.386362 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792688 0.000000 33 H 8.322962 3.266368 0.000000 34 H 9.955352 2.609246 1.777474 0.000000 35 H 8.269990 3.056907 4.252486 4.737689 0.000000 36 H 9.998139 2.499119 4.718424 4.534234 1.773728 37 H 9.061849 2.475840 4.855536 4.874940 1.772307 38 H 8.696733 4.038325 2.602121 3.469907 3.476137 39 H 10.547026 4.309721 4.531631 4.586283 3.548048 40 H 13.925670 4.478110 6.132918 4.635868 6.449564 41 H 13.025603 5.787423 6.596936 6.114256 5.568013 42 H 11.768098 4.909016 3.577172 2.545419 6.839466 43 H 6.624418 5.149972 4.681336 5.387643 5.914980 44 H 11.007141 6.968966 4.770273 5.190431 7.125854 45 H 4.580119 6.836544 5.939481 7.089179 6.680728 46 H 4.595369 5.573788 4.416952 5.954999 3.853329 47 H 2.673004 8.950164 7.712455 9.118778 8.180555 48 H 2.673249 8.046672 6.631662 8.289359 6.106397 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979960 4.813307 0.000000 39 H 3.160093 4.704802 2.417813 0.000000 40 H 4.958611 6.145971 6.051966 4.946065 0.000000 41 H 4.520974 6.285800 4.772438 2.497970 4.292602 42 H 6.427935 7.183846 4.527288 5.369735 4.667931 43 H 6.811892 5.585104 6.680009 8.355062 9.333321 44 H 7.265413 8.341867 3.684969 4.668817 7.108443 45 H 7.984045 6.705743 7.484157 9.328896 11.167674 46 H 5.551080 4.970241 4.332380 6.017750 9.468281 47 H 9.722187 8.513477 8.833365 10.767405 13.269061 48 H 7.862576 7.240489 6.401180 8.083074 11.894659 41 42 43 44 45 41 H 0.000000 42 H 6.243851 0.000000 43 H 10.483847 7.600759 0.000000 44 H 5.794012 4.164927 9.321577 0.000000 45 H 11.664750 9.218180 2.254630 10.137052 0.000000 46 H 8.489352 7.909180 4.778104 7.366309 4.288356 47 H 13.215255 11.089592 4.697726 11.287781 2.452663 48 H 10.532382 10.049342 6.327473 8.897697 4.950725 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747184 0.0627371 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4865820659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2735 1962. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000460 -0.000002838 -0.000001960 2 9 0.000000331 -0.000002053 -0.000000243 3 9 -0.000000376 0.000001177 0.000000243 4 8 -0.000000268 0.000001218 0.000000408 5 7 -0.000000060 -0.000000875 0.000002853 6 7 -0.000000165 -0.000000279 -0.000001082 7 7 -0.000000363 0.000000525 0.000003526 8 7 0.000000200 -0.000001120 0.000004697 9 7 -0.000000676 0.000001949 -0.000000479 10 6 0.000000079 -0.000000027 0.000000322 11 6 0.000000154 -0.000000276 -0.000001314 12 6 0.000000292 -0.000001198 0.000001140 13 6 -0.000000202 0.000000336 0.000000047 14 6 -0.000000107 0.000000880 -0.000002493 15 6 0.000000475 -0.000000789 -0.000001680 16 6 0.000000334 -0.000000611 -0.000000079 17 6 -0.000000404 0.000001760 0.000000471 18 6 0.000000422 -0.000001090 -0.000001418 19 6 -0.000000225 -0.000000468 -0.000000228 20 6 -0.000000411 0.000002015 0.000000535 21 6 0.000000177 -0.000001630 0.000003511 22 6 0.000000517 -0.000002398 -0.000001821 23 6 0.000000106 0.000000929 0.000000551 24 6 0.000000099 -0.000000392 -0.000001264 25 6 -0.000000194 0.000000435 0.000004426 26 6 0.000000324 -0.000001085 -0.000001689 27 6 -0.000000193 0.000001047 -0.000000949 28 6 -0.000000090 -0.000000565 -0.000001311 29 6 -0.000000395 0.000001551 -0.000000521 30 6 -0.000000180 0.000000853 -0.000000940 31 6 0.000000273 0.000001777 -0.000000876 32 1 0.000000393 -0.000001196 -0.000001696 33 1 0.000000190 -0.000001245 0.000001276 34 1 0.000000299 -0.000002191 0.000000912 35 1 -0.000000265 0.000001791 -0.000002119 36 1 -0.000000188 0.000001377 -0.000002421 37 1 0.000000007 0.000000585 -0.000003584 38 1 -0.000000305 0.000001496 0.000001571 39 1 -0.000000449 0.000002581 0.000000733 40 1 0.000000326 -0.000001307 -0.000000179 41 1 -0.000000603 0.000003082 0.000000787 42 1 0.000000307 -0.000002557 0.000003275 43 1 0.000000727 -0.000003293 -0.000001996 44 1 -0.000000461 0.000001143 0.000005460 45 1 0.000000512 -0.000002220 -0.000001902 46 1 -0.000000231 0.000001556 -0.000000608 47 1 0.000000320 -0.000001093 -0.000001568 48 1 -0.000000512 0.000002733 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005460 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000076 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 110 DE= 0.00D+00 DEPred=-3.74D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00125 0.00266 0.00297 0.00340 0.00552 Eigenvalues --- 0.00710 0.01005 0.01286 0.01530 0.01594 Eigenvalues --- 0.01811 0.01839 0.02049 0.02118 0.02130 Eigenvalues --- 0.02174 0.02187 0.02200 0.02217 0.02222 Eigenvalues --- 0.02231 0.02237 0.02246 0.02266 0.02278 Eigenvalues --- 0.02298 0.02309 0.02313 0.02331 0.02514 Eigenvalues --- 0.02534 0.02715 0.02922 0.02970 0.03921 Eigenvalues --- 0.04932 0.05053 0.05416 0.05587 0.05685 Eigenvalues --- 0.05748 0.05884 0.06399 0.06698 0.07344 Eigenvalues --- 0.07554 0.08172 0.08443 0.09370 0.12501 Eigenvalues --- 0.14554 0.14796 0.15246 0.15985 0.15997 Eigenvalues --- 0.16000 0.16003 0.16004 0.16011 0.16021 Eigenvalues --- 0.16052 0.16093 0.16174 0.16709 0.16999 Eigenvalues --- 0.17824 0.19202 0.20710 0.21907 0.22018 Eigenvalues --- 0.22661 0.22842 0.23151 0.23887 0.24091 Eigenvalues --- 0.24154 0.24595 0.24858 0.24950 0.25042 Eigenvalues --- 0.25153 0.25873 0.26243 0.26785 0.27303 Eigenvalues --- 0.27853 0.28688 0.29611 0.29911 0.31549 Eigenvalues --- 0.32389 0.32554 0.34152 0.34571 0.34665 Eigenvalues --- 0.34725 0.34806 0.34935 0.34997 0.35144 Eigenvalues --- 0.35514 0.35541 0.35610 0.35632 0.35673 Eigenvalues --- 0.35704 0.35752 0.35845 0.36010 0.36222 Eigenvalues --- 0.36396 0.40770 0.42261 0.42691 0.42909 Eigenvalues --- 0.43268 0.43374 0.44759 0.46017 0.46468 Eigenvalues --- 0.46866 0.47110 0.47598 0.48066 0.48226 Eigenvalues --- 0.48430 0.49542 0.49678 0.50657 0.52301 Eigenvalues --- 0.52960 0.53746 0.55442 0.56446 0.61591 Eigenvalues --- 0.63325 0.66960 1.30105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-8.32454520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47041 0.52959 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 -0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 -0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 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-3.13974 D115 3.14047 0.00000 -0.00000 0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.720981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743865 2.565066 2 9 0 -3.543910 -1.092356 1.743326 3 9 0 -7.012275 -1.094039 -1.394617 4 8 0 -0.864937 0.257791 -1.278726 5 7 0 -2.114312 2.041054 0.697231 6 7 0 1.541047 -1.028297 0.241967 7 7 0 -1.823918 2.732758 -0.429270 8 7 0 -3.466167 3.759450 0.714427 9 7 0 8.629781 0.991881 -1.645776 10 6 0 -1.554002 -0.222520 -0.148065 11 6 0 -0.891261 -1.574443 0.258636 12 6 0 -1.417088 0.803481 1.000048 13 6 0 -3.033844 -0.459036 -0.479760 14 6 0 -0.807078 -2.534123 -0.932188 15 6 0 0.474432 -1.400017 0.874074 16 6 0 -3.958614 -0.880193 0.471261 17 6 0 -3.520157 -0.263922 -1.771319 18 6 0 2.646794 -0.984830 1.067099 19 6 0 -5.295202 -1.101222 0.199475 20 6 0 -4.854843 -0.472629 -2.096966 21 6 0 -3.095937 2.667857 1.360301 22 6 0 2.403127 -1.339601 2.362629 23 6 0 -5.719296 -0.887639 -1.100487 24 6 0 3.942746 -0.568977 0.499853 25 6 0 -2.662262 3.750469 -0.374580 26 6 0 5.123747 -0.629217 1.248013 27 6 0 4.000733 -0.101110 -0.816895 28 6 0 6.329857 -0.228410 0.701843 29 6 0 5.202438 0.301339 -1.373835 30 6 0 6.374286 0.240278 -0.614994 31 6 0 7.622223 0.656019 -1.185708 32 1 0 -1.536918 -2.014344 1.022461 33 1 0 -0.359581 1.030077 1.142971 34 1 0 -1.830280 0.414718 1.928969 35 1 0 -0.148698 -2.126480 -1.698744 36 1 0 -1.794604 -2.698552 -1.367321 37 1 0 -0.410387 -3.498533 -0.607844 38 1 0 -1.055010 1.212075 -1.357888 39 1 0 -2.820819 0.052986 -2.534430 40 1 0 -5.976134 -1.427319 0.975021 41 1 0 -5.224480 -0.319220 -3.103405 42 1 0 -3.498411 2.302347 2.294158 43 1 0 3.089273 -1.380444 3.194720 44 1 0 -2.688756 4.508194 -1.144637 45 1 0 5.108299 -0.998800 2.266718 46 1 0 3.087331 -0.056587 -1.396331 47 1 0 7.239453 -0.279453 1.288828 48 1 0 5.237910 0.664225 -2.394528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417491 0.000000 3 F 8.735697 4.677205 0.000000 4 O 4.623925 4.258239 6.295287 0.000000 5 N 5.099339 3.599490 6.180184 2.940300 0.000000 6 N 2.557119 5.302355 8.708733 3.123345 4.794770 7 N 5.968030 4.723351 6.518843 2.786876 1.353436 8 N 7.173888 4.960312 6.370188 4.795901 2.186479 9 N 9.346067 12.807374 15.782524 9.530125 11.046537 10 C 3.869312 2.879880 5.666231 1.408512 2.480370 11 C 2.834292 3.077866 6.358525 2.391915 3.841879 12 C 3.690914 2.944492 6.375038 2.407375 1.452379 13 C 5.021834 2.367145 4.131357 2.419988 2.912267 14 C 3.907863 4.089905 6.386873 2.813934 5.029524 15 C 1.747038 4.122782 7.828880 3.029321 4.309737 16 C 5.222605 1.354674 3.584980 3.732064 3.462108 17 C 6.261444 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228456 9.968429 4.402187 5.653397 19 C 6.520803 2.334647 2.342973 4.864077 4.498858 20 C 7.398285 4.104931 2.352436 4.137920 4.651521 21 C 5.973713 3.806126 6.089264 4.213104 1.340199 22 C 1.716439 5.984306 10.140364 5.146976 5.882994 23 C 7.482400 3.586292 1.341979 4.990850 4.980457 24 C 3.982000 7.607245 11.130013 5.192369 6.598421 25 C 7.103123 5.358711 6.590322 4.030714 2.090724 26 C 4.704288 8.694142 12.429102 6.560146 7.734545 27 C 4.972033 8.028633 11.072760 4.900698 6.653962 28 C 6.077262 9.966061 13.533549 7.478242 8.743825 29 C 6.288564 9.389233 12.294174 6.068277 7.800689 30 C 6.761105 10.281449 13.475467 7.269607 8.776162 31 C 8.190988 11.675556 14.740247 8.497007 10.013186 32 H 2.769558 2.323301 6.055474 3.302971 4.109186 33 H 3.307915 3.873642 7.430313 2.591606 2.073605 34 H 3.421700 2.289599 6.338426 3.353478 2.059811 35 H 4.373704 4.944160 6.947453 2.524710 5.193522 36 H 4.778743 3.913575 5.458873 3.100338 5.179619 37 H 3.806108 4.597462 7.070044 3.842743 5.940842 38 H 5.232159 4.595929 6.388154 0.976243 2.456184 39 H 6.478042 4.487078 4.492565 2.333284 3.859430 40 H 6.916144 2.572587 2.607652 5.834664 5.198120 41 H 8.356038 5.187761 2.591623 4.761094 5.448750 42 H 5.871227 3.439403 6.122886 4.886808 2.129362 43 H 2.452216 6.796224 11.098888 6.191228 6.709798 44 H 8.040935 6.359071 7.080983 4.627118 3.131972 45 H 4.434233 8.668530 12.661863 7.058948 7.991878 46 H 4.900541 7.409698 10.152751 3.966496 5.986667 47 H 6.776526 10.823507 14.525019 8.518339 9.655447 48 H 7.110698 9.865485 12.416052 6.217310 8.093812 6 7 8 9 10 6 N 0.000000 7 N 5.091079 0.000000 8 N 6.943912 2.249248 0.000000 9 N 7.608867 10.667257 12.630992 0.000000 10 C 3.221914 2.980872 4.500705 10.364717 0.000000 11 C 2.492925 4.460386 5.940395 10.043060 1.559592 12 C 3.560991 2.435276 3.608054 10.391124 1.545828 13 C 4.666323 3.413798 4.405520 11.811219 1.534891 14 C 3.026523 5.387665 7.027884 10.099318 2.552696 15 C 1.294373 4.905196 6.494144 8.864567 2.558479 16 C 5.506430 4.292003 4.672035 12.901713 2.568707 17 C 5.500306 3.695728 4.729626 12.215310 2.549987 18 C 1.380366 6.003903 7.746021 6.860264 4.438967 19 C 6.836769 5.210042 5.218877 14.201802 3.858688 20 C 6.832772 4.716165 5.267147 13.571420 3.841396 21 C 6.034388 2.196545 1.321286 12.220388 3.606523 22 C 2.310260 6.499747 7.947672 7.763655 4.817709 23 C 7.384751 5.360203 5.474116 14.481919 4.324253 24 C 2.458788 6.709630 8.583315 5.385936 5.545635 25 C 6.394102 1.319677 1.353617 11.693417 4.130882 26 C 3.742610 7.898494 9.660834 4.826412 6.834235 27 C 2.833888 6.489038 8.544206 4.828019 5.596173 28 C 4.876886 8.748257 10.576638 3.505720 7.929541 29 C 4.217171 7.494911 9.563685 3.506777 6.886685 30 C 5.069898 8.570735 10.535010 2.591270 7.955499 31 C 6.469613 9.701270 11.670226 1.157428 9.276403 32 H 3.324955 4.972411 6.095374 10.932459 2.140340 33 H 2.942974 2.741413 4.157403 9.412078 2.159262 34 H 4.036596 3.306757 3.916436 11.069092 2.190084 35 H 2.797785 5.294348 7.174479 9.316045 2.829231 36 H 4.062773 5.511799 6.988103 11.061855 2.770417 37 H 3.260727 6.392100 7.985268 10.147205 3.500217 38 H 3.783954 1.940626 4.073976 9.691571 1.941836 39 H 5.282369 3.550589 4.970857 11.523345 2.715781 40 H 7.563372 6.043109 5.768051 15.035088 4.718910 41 H 7.580676 5.294279 5.856881 13.992292 4.713364 42 H 6.379719 3.225871 2.149358 12.819261 4.014988 43 H 3.352576 7.361466 8.691614 7.730171 5.837380 44 H 7.103987 2.100444 2.149675 11.862752 4.965931 45 H 4.101924 8.321570 9.928344 5.627722 7.128818 46 H 2.453413 5.730273 7.871834 5.646261 4.809125 47 H 5.841962 9.704122 11.456569 3.487292 8.910262 48 H 4.845878 7.616462 9.747152 3.488951 7.208536 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904516 3.077201 0.000000 15 C 1.508080 2.906737 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825877 4.481559 17 C 3.570613 3.639055 1.393805 3.635761 4.923978 18 C 3.676831 4.440460 5.910911 4.280968 2.220089 19 C 4.429688 4.394153 2.446938 4.845320 5.816618 20 C 4.740553 4.799803 2.435483 4.689442 6.171572 21 C 4.906259 2.534604 3.628656 6.128212 5.434294 22 C 3.915983 4.587316 6.198001 4.752695 2.437069 23 C 5.062494 5.077512 2.789383 5.183544 6.521020 24 C 4.943356 5.555327 7.045887 5.336044 3.586066 25 C 5.647309 3.482068 4.227182 6.576377 6.158368 26 C 6.168682 6.700495 8.340290 6.599744 4.727588 27 C 5.221023 5.785529 7.051740 5.389610 4.120841 28 C 7.358858 7.821054 9.440777 7.676081 5.973971 29 C 6.581541 7.050220 8.319488 6.659518 5.504703 30 C 7.539537 7.976908 9.435053 7.705187 6.302076 31 C 8.918548 9.300991 10.737480 9.016341 7.717571 32 H 1.092618 2.820461 2.629912 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148501 2.583262 34 H 2.761979 1.088466 2.830899 4.234244 3.117332 35 H 2.165059 4.180545 3.548289 1.089608 2.745074 36 H 2.173335 4.243959 2.709042 1.091597 3.443627 37 H 2.164290 4.701711 4.017147 1.092084 2.717123 38 H 3.225623 2.420312 2.734868 3.778451 3.760834 39 H 3.764696 3.876369 2.128195 3.649036 4.958608 40 H 5.137197 5.075627 3.422139 5.619751 6.451414 41 H 5.626339 5.709204 3.420811 5.397539 7.033212 42 H 5.096085 2.872843 3.941533 6.406561 5.613165 43 H 4.950038 5.467487 7.200233 5.791709 3.496166 44 H 6.496048 4.465614 5.023397 7.292467 6.999136 45 H 6.352833 6.887187 8.609819 6.897964 4.855220 46 H 4.568588 5.174180 6.202487 4.638970 3.713056 47 H 8.297398 8.728794 10.425967 8.646567 6.869730 48 H 7.043980 7.472050 8.564459 6.993551 6.134785 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633052 6.826976 0.000000 19 C 1.381734 2.781346 7.990095 0.000000 20 C 2.750478 1.389601 8.157709 2.421299 0.000000 21 C 3.758093 4.310723 6.812272 4.515556 4.990902 22 C 6.652824 7.302869 1.365149 8.000020 8.562578 23 C 2.360180 2.382279 8.642878 1.383971 1.382926 24 C 7.907538 7.806805 1.474515 9.258142 9.173348 25 C 4.882520 4.336150 7.258620 5.549848 5.060492 26 C 9.118969 9.163344 2.508881 10.482209 10.525476 27 C 8.100464 7.582956 2.482649 9.404660 8.955324 28 C 10.311674 10.155815 3.777637 11.668598 11.532150 29 C 9.419409 8.749925 3.760812 10.707144 10.112905 30 C 10.450082 9.974533 4.269019 11.774546 11.348912 31 C 11.799207 11.195618 5.702844 13.109787 12.561107 32 H 2.730335 3.847391 4.308751 3.954212 4.807945 33 H 4.129571 4.489627 3.619930 5.458294 5.741314 34 H 2.886436 4.124120 4.769249 4.158715 5.113073 35 H 4.558246 3.852418 4.094878 5.580402 5.004158 36 H 3.371906 3.011341 5.346892 4.154576 3.853852 37 H 4.539833 4.635413 4.297731 5.500934 5.579137 38 H 4.019239 2.902833 4.940679 5.075032 4.221752 39 H 3.346577 1.082517 6.628941 3.863807 2.145902 40 H 2.150235 3.863638 8.634764 1.082349 3.406734 41 H 3.833451 2.163846 8.932698 3.394930 1.083091 42 H 3.696389 4.807734 7.076351 4.381830 5.368647 43 H 7.572331 8.342226 2.208861 8.907799 9.588277 44 H 5.767008 4.884367 7.970770 6.329751 5.514296 45 H 9.243735 9.554897 2.738301 10.607395 10.889573 46 H 7.335637 6.621367 2.669119 8.596785 7.983866 47 H 11.243932 11.186329 4.651800 12.608710 12.560769 48 H 9.755718 8.829133 4.627757 10.990546 10.160937 21 22 23 24 25 21 C 0.000000 22 C 6.877796 0.000000 23 C 5.057573 8.841448 0.000000 24 C 7.794904 2.536577 9.798862 0.000000 25 C 2.090439 7.685004 5.602182 7.940301 0.000000 26 C 8.857003 3.024696 11.097469 1.399334 9.079449 27 C 7.922757 3.767702 9.755922 1.398602 7.708813 28 C 9.882689 4.405924 12.201028 2.419729 9.891834 29 C 9.052013 4.948736 10.989662 2.419707 8.645723 30 C 9.973969 5.208873 12.155765 2.794667 9.697342 31 C 11.198599 6.619076 13.430796 4.228509 10.770524 32 H 4.946482 4.216074 4.823760 5.691126 6.037482 33 H 3.196435 3.838684 6.118601 4.634716 3.873736 34 H 2.646112 4.602980 5.098842 6.028088 4.138329 35 H 6.405438 4.860631 5.737961 4.898934 6.527629 36 H 6.158875 5.777561 4.330568 6.398329 6.582418 37 H 7.007863 4.626074 5.936664 5.362747 7.594299 38 H 3.697735 5.684365 5.121584 5.621469 3.161265 39 H 4.699167 7.294525 3.367809 7.439054 4.285029 40 H 5.021398 8.493831 2.159851 9.967282 6.293859 41 H 5.777370 9.439231 2.140006 9.853115 5.529359 42 H 1.080589 6.935173 5.160616 8.175258 3.149344 43 H 7.616473 1.079278 9.812368 2.940952 8.493899 44 H 3.134861 8.510281 6.188792 8.512275 1.080665 45 H 9.031913 2.728242 11.339632 2.159879 9.482280 46 H 7.297563 4.030389 8.850698 2.142379 6.971045 47 H 10.747652 5.066262 13.191206 3.402144 10.819018 48 H 9.357686 5.889131 11.141957 3.402305 8.718819 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806901 6.140787 8.073321 7.518214 8.387593 33 H 5.729850 4.912535 6.821068 6.148287 7.004226 34 H 7.064841 6.465799 8.276913 7.770488 8.591686 35 H 6.222849 4.700804 7.164996 5.885111 7.023203 36 H 7.680214 6.374606 8.740132 7.613014 8.713982 37 H 6.504138 5.571729 7.605253 6.821259 7.746648 38 H 6.954000 5.251444 7.800882 6.323397 7.529324 39 H 8.825440 7.036138 9.710176 8.110568 9.395173 40 H 11.131884 10.222899 12.367273 11.552743 12.563515 41 H 11.230171 9.506853 12.165150 10.587593 11.875883 42 H 9.166793 8.467137 10.273026 9.652098 10.496925 43 H 2.914291 4.308191 4.247705 5.307123 5.285070 44 H 9.651578 8.130335 10.352792 8.945452 10.031667 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322972 3.266366 0.000000 34 H 9.955363 2.609245 1.777474 0.000000 35 H 8.269990 3.056907 4.252489 4.737689 0.000000 36 H 9.998138 2.499120 4.718424 4.534231 1.773728 37 H 9.061847 2.475839 4.855537 4.874941 1.772307 38 H 8.696736 4.038326 2.602122 3.469906 3.476137 39 H 10.547030 4.309725 4.531630 4.586278 3.548052 40 H 13.925673 4.478112 6.132917 4.635863 6.449562 41 H 13.025607 5.787429 6.596935 6.114250 5.568018 42 H 11.768108 4.909021 3.577172 2.545421 6.839470 43 H 6.624422 5.149969 4.681334 5.387646 5.914982 44 H 11.007144 6.968970 4.770273 5.190432 7.125856 45 H 4.580119 6.836550 5.939433 7.089145 6.680762 46 H 4.595369 5.573782 4.417023 5.955052 3.853284 47 H 2.673004 8.950167 7.712423 9.118755 8.180579 48 H 2.673249 8.046666 6.631716 8.289402 6.106366 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979961 4.813308 0.000000 39 H 3.160098 4.704806 2.417813 0.000000 40 H 4.958608 6.145969 6.051969 4.946065 0.000000 41 H 4.520980 6.285805 4.772439 2.497970 4.292602 42 H 6.427937 7.183851 4.527289 5.369731 4.667937 43 H 6.811893 5.585107 6.680006 8.355062 9.333321 44 H 7.265417 8.341870 3.684970 4.668816 7.108454 45 H 7.984076 6.705794 7.484125 9.328890 11.167666 46 H 5.551046 4.970185 4.332433 6.017767 9.468295 47 H 9.722209 8.513513 8.833339 10.767400 13.269055 48 H 7.862549 7.240446 6.401219 8.083087 11.894671 41 42 43 44 45 41 H 0.000000 42 H 6.243846 0.000000 43 H 10.483848 7.600760 0.000000 44 H 5.794014 4.164927 9.321572 0.000000 45 H 11.664750 9.218123 2.254618 10.136981 0.000000 46 H 8.489363 7.909253 4.778111 7.366394 4.288357 47 H 13.215254 11.089549 4.697722 11.287721 2.452661 48 H 10.532392 10.049405 6.327480 8.897772 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747183 0.0627371 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4860686067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 385. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2346 2260. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3159 599. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000652 -0.000002671 -0.000001865 2 9 0.000000386 -0.000002040 -0.000000311 3 9 -0.000000283 0.000001175 0.000000289 4 8 -0.000000239 0.000001358 0.000000564 5 7 -0.000000003 -0.000000786 0.000002769 6 7 0.000000094 -0.000000172 -0.000001409 7 7 -0.000000179 0.000000288 0.000003522 8 7 -0.000000095 -0.000000958 0.000004872 9 7 -0.000000310 0.000002092 -0.000000591 10 6 -0.000000128 0.000000071 0.000000118 11 6 0.000000046 -0.000000340 -0.000001435 12 6 0.000000151 -0.000001117 0.000001251 13 6 -0.000000220 0.000000298 0.000000298 14 6 -0.000000111 0.000000948 -0.000002430 15 6 0.000000149 -0.000000989 -0.000001492 16 6 0.000000204 -0.000000581 -0.000000424 17 6 -0.000000213 0.000001703 0.000000704 18 6 0.000000352 -0.000001073 -0.000001274 19 6 0.000000190 -0.000000454 0.000000068 20 6 -0.000000338 0.000002052 0.000000468 21 6 0.000000274 -0.000001735 0.000003506 22 6 0.000000468 -0.000002475 -0.000001866 23 6 -0.000000235 0.000000892 0.000000394 24 6 0.000000075 -0.000000385 -0.000001343 25 6 -0.000000184 0.000000378 0.000004458 26 6 0.000000317 -0.000001133 -0.000001566 27 6 -0.000000108 0.000001029 -0.000000877 28 6 0.000000181 -0.000000482 -0.000001492 29 6 -0.000000274 0.000001637 -0.000000574 30 6 -0.000000110 0.000000883 -0.000000906 31 6 -0.000000396 0.000001508 -0.000000654 32 1 0.000000318 -0.000001161 -0.000001758 33 1 0.000000179 -0.000001264 0.000001256 34 1 0.000000396 -0.000002117 0.000000878 35 1 -0.000000246 0.000001782 -0.000002153 36 1 -0.000000143 0.000001370 -0.000002415 37 1 0.000000026 0.000000599 -0.000003557 38 1 -0.000000315 0.000001329 0.000001575 39 1 -0.000000528 0.000002563 0.000000697 40 1 0.000000241 -0.000001300 -0.000000243 41 1 -0.000000624 0.000003076 0.000000758 42 1 0.000000384 -0.000002576 0.000003189 43 1 0.000000671 -0.000003309 -0.000002019 44 1 -0.000000422 0.000001109 0.000005434 45 1 0.000000494 -0.000002254 -0.000001980 46 1 -0.000000276 0.000001611 -0.000000571 47 1 0.000000250 -0.000001133 -0.000001642 48 1 -0.000000516 0.000002752 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005434 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000039 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 111 DE= -1.27D-11 DEPred=-3.72D-11 R= 3.42D-01 Trust test= 3.42D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00123 0.00258 0.00309 0.00393 0.00547 Eigenvalues --- 0.00698 0.01008 0.01256 0.01530 0.01591 Eigenvalues --- 0.01815 0.01842 0.02048 0.02118 0.02130 Eigenvalues --- 0.02174 0.02187 0.02201 0.02216 0.02222 Eigenvalues --- 0.02230 0.02237 0.02246 0.02266 0.02278 Eigenvalues --- 0.02294 0.02305 0.02313 0.02331 0.02514 Eigenvalues --- 0.02533 0.02682 0.02922 0.02974 0.03922 Eigenvalues --- 0.04933 0.05062 0.05416 0.05587 0.05687 Eigenvalues --- 0.05741 0.05897 0.06391 0.06645 0.07328 Eigenvalues --- 0.07548 0.08165 0.08487 0.09370 0.12504 Eigenvalues --- 0.14397 0.14864 0.15310 0.15986 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16020 Eigenvalues --- 0.16055 0.16096 0.16179 0.16684 0.17007 Eigenvalues --- 0.17773 0.19255 0.20934 0.21863 0.22004 Eigenvalues --- 0.22638 0.22839 0.23164 0.23875 0.24062 Eigenvalues --- 0.24161 0.24589 0.24863 0.24948 0.25044 Eigenvalues --- 0.25172 0.25882 0.26249 0.26875 0.27324 Eigenvalues --- 0.27911 0.28672 0.29617 0.29940 0.31557 Eigenvalues --- 0.32387 0.32565 0.34159 0.34570 0.34674 Eigenvalues --- 0.34786 0.34806 0.34937 0.34997 0.35150 Eigenvalues --- 0.35515 0.35540 0.35609 0.35632 0.35687 Eigenvalues --- 0.35706 0.35756 0.35841 0.36011 0.36220 Eigenvalues --- 0.36419 0.40744 0.42271 0.42682 0.42902 Eigenvalues --- 0.43212 0.43295 0.44812 0.45892 0.46495 Eigenvalues --- 0.46854 0.47114 0.47614 0.48082 0.48263 Eigenvalues --- 0.48373 0.49538 0.49719 0.50678 0.52405 Eigenvalues --- 0.53010 0.53722 0.55552 0.56450 0.61618 Eigenvalues --- 0.63364 0.67199 1.30061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.83256836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74500 0.25500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 -0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 -0.00000 0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 -0.00000 0.00000 2.62597 R31 2.04566 -0.00000 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1.89018 A36 1.98286 -0.00000 -0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 0.00000 0.00000 -0.00000 0.00000 2.11027 A38 2.18972 0.00000 -0.00000 0.00000 -0.00000 2.18972 A39 2.07788 -0.00000 -0.00000 0.00000 -0.00000 2.07788 A40 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 0.00000 0.00000 0.00000 0.00000 2.16126 A42 2.13087 0.00000 0.00000 -0.00000 0.00000 2.13087 A43 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A46 2.07484 -0.00000 0.00000 -0.00000 -0.00000 2.07484 A47 2.20837 0.00000 -0.00000 0.00000 0.00000 2.20837 A48 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A49 2.11276 0.00000 0.00000 -0.00000 0.00000 2.11276 A50 2.12558 0.00000 -0.00000 0.00000 0.00000 2.12558 A51 2.06758 -0.00000 0.00000 -0.00000 0.00000 2.06758 A52 2.12267 0.00000 -0.00000 0.00000 0.00000 2.12267 A53 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.06352 D43 1.13364 0.00000 0.00000 0.00000 0.00000 1.13364 D44 -0.96829 0.00000 0.00000 0.00000 0.00000 -0.96829 D45 -0.95310 -0.00000 0.00000 0.00000 0.00000 -0.95309 D46 -3.03913 -0.00000 0.00000 0.00000 0.00000 -3.03912 D47 1.14213 -0.00000 0.00000 0.00000 0.00000 1.14213 D48 -3.09324 -0.00000 0.00000 0.00000 0.00000 -3.09323 D49 0.05333 -0.00000 0.00000 0.00000 0.00000 0.05334 D50 1.13171 0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00490 0.00000 0.00000 0.00000 0.00000 -2.00490 D52 -0.98601 -0.00000 0.00000 0.00000 0.00000 -0.98601 D53 2.16056 0.00000 0.00000 0.00000 0.00000 2.16056 D54 1.12515 0.00000 -0.00000 -0.00000 -0.00000 1.12515 D55 -0.97777 0.00000 -0.00000 -0.00000 -0.00000 -0.97777 D56 -3.06705 0.00000 -0.00000 -0.00000 -0.00000 -3.06705 D57 -1.07358 -0.00000 -0.00000 -0.00000 -0.00000 -1.07359 D58 3.10669 -0.00000 -0.00000 -0.00000 -0.00000 3.10669 D59 1.01741 -0.00000 -0.00000 -0.00000 -0.00000 1.01741 D60 -3.11878 0.00000 -0.00000 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-0.00000 -3.14016 D97 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D98 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D99 -0.00176 0.00000 -0.00000 0.00000 0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D101 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 D102 0.01327 -0.00000 0.00000 -0.00000 0.00000 0.01327 D103 0.00514 -0.00000 0.00000 -0.00000 0.00000 0.00514 D104 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D105 3.13683 0.00000 -0.00000 0.00000 0.00000 3.13683 D106 -0.00300 0.00000 -0.00000 0.00000 0.00000 -0.00300 D107 -0.00407 -0.00000 -0.00000 0.00000 -0.00000 -0.00407 D108 3.13929 0.00000 -0.00000 0.00000 -0.00000 3.13928 D109 -0.00279 0.00000 -0.00000 0.00000 -0.00000 -0.00279 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13149 -0.00000 -0.00000 -0.00000 -0.00000 3.13149 D112 -0.00647 -0.00000 -0.00000 0.00000 -0.00000 -0.00647 D113 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.058612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747306 -1.743854 2.565072 2 9 0 -3.543914 -1.092351 1.743326 3 9 0 -7.012269 -1.094046 -1.394629 4 8 0 -0.864934 0.257797 -1.278719 5 7 0 -2.114318 2.041056 0.697235 6 7 0 1.541048 -1.028292 0.241970 7 7 0 -1.823922 2.732764 -0.429263 8 7 0 -3.466188 3.759441 0.714422 9 7 0 8.629785 0.991865 -1.645786 10 6 0 -1.554002 -0.222515 -0.148060 11 6 0 -0.891260 -1.574437 0.258642 12 6 0 -1.417092 0.803486 1.000052 13 6 0 -3.033842 -0.459034 -0.479760 14 6 0 -0.807076 -2.534120 -0.932180 15 6 0 0.474434 -1.400010 0.874079 16 6 0 -3.958614 -0.880191 0.471259 17 6 0 -3.520151 -0.263923 -1.771320 18 6 0 2.646796 -0.984825 1.067101 19 6 0 -5.295201 -1.101223 0.199469 20 6 0 -4.854836 -0.472633 -2.096972 21 6 0 -3.095955 2.667851 1.360298 22 6 0 2.403130 -1.339593 2.362632 23 6 0 -5.719292 -0.887643 -1.100494 24 6 0 3.942748 -0.568977 0.499852 25 6 0 -2.662274 3.750468 -0.374578 26 6 0 5.123752 -0.629232 1.248006 27 6 0 4.000732 -0.101099 -0.816892 28 6 0 6.329864 -0.228429 0.701834 29 6 0 5.202438 0.301346 -1.373834 30 6 0 6.374289 0.240270 -0.614999 31 6 0 7.622227 0.656007 -1.185716 32 1 0 -1.536916 -2.014338 1.022468 33 1 0 -0.359586 1.030085 1.142976 34 1 0 -1.830282 0.414722 1.928973 35 1 0 -0.148698 -2.126476 -1.698738 36 1 0 -1.794603 -2.698550 -1.367312 37 1 0 -0.410384 -3.498528 -0.607836 38 1 0 -1.055009 1.212080 -1.357883 39 1 0 -2.820812 0.052985 -2.534430 40 1 0 -5.976135 -1.427320 0.975014 41 1 0 -5.224470 -0.319226 -3.103412 42 1 0 -3.498434 2.302335 2.294151 43 1 0 3.089277 -1.380435 3.194722 44 1 0 -2.688768 4.508194 -1.144635 45 1 0 5.108307 -0.998825 2.266708 46 1 0 3.087329 -0.056565 -1.396323 47 1 0 7.239462 -0.279484 1.288814 48 1 0 5.237908 0.664241 -2.394524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417498 0.000000 3 F 8.735701 4.677205 0.000000 4 O 4.623922 4.258238 6.295287 0.000000 5 N 5.099338 3.599485 6.180184 2.940301 0.000000 6 N 2.557119 5.302359 8.708732 3.123343 4.794776 7 N 5.968028 4.723349 6.518846 2.786879 1.353436 8 N 7.173889 4.960300 6.370174 4.795898 2.186479 9 N 9.346067 12.807380 15.782521 9.530125 11.046552 10 C 3.869312 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077868 6.358524 2.391915 3.841879 12 C 3.690913 2.944491 6.375040 2.407375 1.452379 13 C 5.021836 2.367145 4.131357 2.419988 2.912266 14 C 3.907863 4.089904 6.386868 2.813936 5.029524 15 C 1.747038 4.122786 7.828880 3.029319 4.309739 16 C 5.222609 1.354674 3.584979 3.732063 3.462106 17 C 6.261444 3.611038 3.609139 2.750459 3.658286 18 C 2.535371 6.228462 9.968429 4.402185 5.653404 19 C 6.520808 2.334647 2.342973 4.864077 4.498856 20 C 7.398286 4.104930 2.352437 4.137920 4.651522 21 C 5.973715 3.806113 6.089253 4.213101 1.340199 22 C 1.716439 5.984313 10.140366 5.146974 5.882999 23 C 7.482403 3.586292 1.341979 4.990850 4.980456 24 C 3.982000 7.607251 11.130012 5.192368 6.598431 25 C 7.103123 5.358704 6.590317 4.030714 2.090724 26 C 4.704289 8.694151 12.429102 6.560147 7.734563 27 C 4.972033 8.028636 11.072756 4.900694 6.653966 28 C 6.077263 9.966070 13.533549 7.478243 8.743843 29 C 6.288563 9.389236 12.294170 6.068274 7.800695 30 C 6.761105 10.281456 13.475465 7.269607 8.776175 31 C 8.190988 11.675562 14.740244 8.497007 10.013200 32 H 2.769559 2.323303 6.055475 3.302971 4.109184 33 H 3.307915 3.873642 7.430314 2.591604 2.073604 34 H 3.421700 2.289600 6.338430 3.353478 2.059810 35 H 4.373705 4.944159 6.947445 2.524712 5.193523 36 H 4.778743 3.913571 5.458866 3.100342 5.179618 37 H 3.806109 4.597463 7.070040 3.842744 5.940842 38 H 5.232156 4.595928 6.388154 0.976243 2.456186 39 H 6.478040 4.487078 4.492565 2.333284 3.859432 40 H 6.916150 2.572587 2.607653 5.834664 5.198117 41 H 8.356038 5.187761 2.591623 4.761094 5.448752 42 H 5.871231 3.439386 6.122870 4.886804 2.129362 43 H 2.452216 6.796232 11.098892 6.191226 6.709803 44 H 8.040935 6.359065 7.080979 4.627118 3.131972 45 H 4.434233 8.668542 12.661865 7.058950 7.991899 46 H 4.900541 7.409698 10.152745 3.966489 5.986663 47 H 6.776526 10.823517 14.525020 8.518341 9.655469 48 H 7.110698 9.865486 12.416046 6.217306 8.093814 6 7 8 9 10 6 N 0.000000 7 N 5.091083 0.000000 8 N 6.943919 2.249248 0.000000 9 N 7.608866 10.667270 12.631018 0.000000 10 C 3.221915 2.980874 4.500701 10.364720 0.000000 11 C 2.492925 4.460388 5.940391 10.043059 1.559592 12 C 3.560996 2.435276 3.608054 10.391135 1.545828 13 C 4.666322 3.413800 4.405511 11.811220 1.534891 14 C 3.026522 5.387668 7.027879 10.099315 2.552696 15 C 1.294373 4.905197 6.494145 8.864567 2.558479 16 C 5.506432 4.292004 4.672022 12.901716 2.568706 17 C 5.500304 3.695733 4.729617 12.215307 2.549986 18 C 1.380366 6.003907 7.746033 6.860264 4.438968 19 C 6.836770 5.210043 5.218862 14.201803 3.858688 20 C 6.832769 4.716170 5.267136 13.571416 3.841395 21 C 6.034395 2.196545 1.321286 12.220411 3.606519 22 C 2.310260 6.499749 7.947681 7.763655 4.817710 23 C 7.384750 5.360206 5.474102 14.481916 4.324253 24 C 2.458788 6.709637 8.583331 5.385936 5.545637 25 C 6.394107 1.319677 1.353617 11.693437 4.130881 26 C 3.742610 7.898508 9.660861 4.826412 6.834239 27 C 2.833889 6.489039 8.544214 4.828018 5.596173 28 C 4.876885 8.748272 10.576667 3.505720 7.929545 29 C 4.217172 7.494915 9.563698 3.506777 6.886685 30 C 5.069898 8.570746 10.535032 2.591270 7.955501 31 C 6.469612 9.701281 11.670251 1.157428 9.276406 32 H 3.324955 4.972411 6.095367 10.932458 2.140340 33 H 2.942981 2.741411 4.157406 9.412090 2.159262 34 H 4.036600 3.306757 3.916436 11.069102 2.190085 35 H 2.797784 5.294351 7.174475 9.316041 2.829231 36 H 4.062772 5.511803 6.988094 11.061852 2.770418 37 H 3.260724 6.392103 7.985263 10.147198 3.500217 38 H 3.783955 1.940629 4.073976 9.691575 1.941837 39 H 5.282365 3.550596 4.970851 11.523339 2.715781 40 H 7.563373 6.043109 5.768035 15.035090 4.718910 41 H 7.580672 5.294284 5.856871 13.992284 4.713363 42 H 6.379726 3.225871 2.149358 12.819287 4.014982 43 H 3.352576 7.361467 8.691625 7.730171 5.837381 44 H 7.103992 2.100444 2.149676 11.862772 4.965931 45 H 4.101923 8.321587 9.928376 5.627722 7.128824 46 H 2.453414 5.730265 7.871831 5.646261 4.809121 47 H 5.841961 9.704141 11.456604 3.487292 8.910267 48 H 4.845879 7.616461 9.747158 3.488951 7.208535 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529364 0.000000 14 C 1.531710 3.904517 3.077198 0.000000 15 C 1.508080 2.906739 3.876379 2.488181 0.000000 16 C 3.152118 3.094144 1.391766 3.825874 4.481561 17 C 3.570612 3.639056 1.393805 3.635757 4.923976 18 C 3.676831 4.440466 5.910912 4.280967 2.220089 19 C 4.429688 4.394153 2.446938 4.845316 5.816619 20 C 4.740551 4.799804 2.435483 4.689437 6.171571 21 C 4.906255 2.534603 3.628647 6.128206 5.434296 22 C 3.915984 4.587320 6.198002 4.752695 2.437069 23 C 5.062493 5.077513 2.789383 5.183539 6.521020 24 C 4.943356 5.555334 7.045888 5.336042 3.586066 25 C 5.647308 3.482068 4.227178 6.576376 6.158369 26 C 6.168681 6.700508 8.340293 6.599738 4.727587 27 C 5.221023 5.785532 7.051738 5.389611 4.120842 28 C 7.358857 7.821068 9.440779 7.676075 5.973971 29 C 6.581542 7.050224 8.319486 6.659519 5.504703 30 C 7.539536 7.976918 9.435054 7.705184 6.302076 31 C 8.918548 9.301000 10.737480 9.016337 7.717571 32 H 1.092618 2.820459 2.629913 2.150229 2.108304 33 H 2.801475 1.090914 3.464447 4.148503 2.583264 34 H 2.761979 1.088466 2.830901 4.234243 3.117334 35 H 2.165059 4.180546 3.548285 1.089608 2.745075 36 H 2.173335 4.243959 2.709040 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717122 38 H 3.225624 2.420312 2.734867 3.778453 3.760833 39 H 3.764694 3.876370 2.128195 3.649033 4.958606 40 H 5.137197 5.075628 3.422139 5.619747 6.451416 41 H 5.626338 5.709206 3.420811 5.397533 7.033209 42 H 5.096079 2.872843 3.941521 6.406552 5.613167 43 H 4.950038 5.467490 7.200235 5.791708 3.496166 44 H 6.496047 4.465614 5.023394 7.292468 6.999138 45 H 6.352831 6.887203 8.609823 6.897955 4.855219 46 H 4.568589 5.174177 6.202483 4.638976 3.713057 47 H 8.297396 8.728810 10.425970 8.646559 6.869730 48 H 7.043981 7.472052 8.564456 6.993554 6.134785 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633055 6.826974 0.000000 19 C 1.381734 2.781346 7.990097 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758080 4.310715 6.812283 4.515543 4.990893 22 C 6.652829 7.302868 1.365149 8.000024 8.562578 23 C 2.360180 2.382279 8.642878 1.383971 1.382926 24 C 7.907541 7.806802 1.474515 9.258144 9.173345 25 C 4.882514 4.336148 7.258628 5.549842 5.060489 26 C 9.118975 9.163343 2.508881 10.482213 10.525475 27 C 8.100464 7.582951 2.482649 9.404659 8.955318 28 C 10.311679 10.155813 3.777637 11.668602 11.532148 29 C 9.419409 8.749920 3.760812 10.707143 10.112899 30 C 10.450085 9.974530 4.269019 11.774547 11.348908 31 C 11.799209 11.195615 5.702844 13.109788 12.561103 32 H 2.730337 3.847392 4.308751 3.954214 4.807946 33 H 4.129572 4.489627 3.619938 5.458294 5.741315 34 H 2.886438 4.124123 4.769255 4.158718 5.113077 35 H 4.558242 3.852411 4.094878 5.580396 5.004150 36 H 3.371902 3.011337 5.346891 4.154569 3.853847 37 H 4.539832 4.635410 4.297728 5.500932 5.579133 38 H 4.019238 2.902833 4.940679 5.075031 4.221752 39 H 3.346576 1.082517 6.628937 3.863807 2.145902 40 H 2.150235 3.863638 8.634768 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696373 4.807723 7.076364 4.381812 5.368634 43 H 7.572336 8.342225 2.208861 8.907804 9.588277 44 H 5.767002 4.884366 7.970777 6.329746 5.514294 45 H 9.243742 9.554897 2.738300 10.607400 10.889573 46 H 7.335634 6.621360 2.669119 8.596782 7.983858 47 H 11.243938 11.186328 4.651800 12.608715 12.560768 48 H 9.755716 8.829126 4.627757 10.990543 10.160930 21 22 23 24 25 21 C 0.000000 22 C 6.877806 0.000000 23 C 5.057562 8.841450 0.000000 24 C 7.794919 2.536577 9.798861 0.000000 25 C 2.090439 7.685009 5.602177 7.940312 0.000000 26 C 8.857028 3.024697 11.097470 1.399334 9.079469 27 C 7.922765 3.767702 9.755919 1.398602 7.708818 28 C 9.882715 4.405925 12.201028 2.419729 9.891857 29 C 9.052025 4.948736 10.989659 2.419707 8.645731 30 C 9.973989 5.208873 12.155764 2.794667 9.697359 31 C 11.198621 6.619076 13.430794 4.228509 10.770543 32 H 4.946476 4.216074 4.823762 5.691126 6.037480 33 H 3.196439 3.838689 6.118602 4.634726 3.873736 34 H 2.646112 4.602984 5.098845 6.028095 4.138329 35 H 6.405434 4.860631 5.737954 4.898933 6.527629 36 H 6.158866 5.777560 4.330561 6.398327 6.582417 37 H 7.007858 4.626071 5.936661 5.362742 7.594299 38 H 3.697733 5.684364 5.121584 5.621470 3.161266 39 H 4.699162 7.294522 3.367809 7.439049 4.285029 40 H 5.021384 8.493836 2.159851 9.967285 6.293851 41 H 5.777362 9.439230 2.140006 9.853110 5.529358 42 H 1.080589 6.935184 5.160600 8.175276 3.149344 43 H 7.616484 1.079278 9.812371 2.940952 8.493905 44 H 3.134861 8.510285 6.188787 8.512286 1.080665 45 H 9.031944 2.728243 11.339635 2.159879 9.482305 46 H 7.297561 4.030388 8.850693 2.142380 6.971040 47 H 10.747685 5.066263 13.191207 3.402144 10.819046 48 H 9.357692 5.889130 11.141951 3.402305 8.718822 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806900 6.140788 8.073320 7.518214 8.387593 33 H 5.729866 4.912538 6.821084 6.148293 7.004238 34 H 7.064854 6.465801 8.276925 7.770492 8.591695 35 H 6.222843 4.700807 7.164991 5.885112 7.023200 36 H 7.680209 6.374608 8.740127 7.613015 8.713979 37 H 6.504127 5.571730 7.605242 6.821258 7.746641 38 H 6.954005 5.251441 7.800888 6.323396 7.529327 39 H 8.825437 7.036131 9.710173 8.110561 9.395167 40 H 11.131890 10.222899 12.367278 11.552743 12.563517 41 H 11.230167 9.506846 12.165145 10.587585 11.875877 42 H 9.166821 8.467147 10.273055 9.652111 10.496948 43 H 2.914292 4.308190 4.247706 5.307122 5.285070 44 H 9.651598 8.130339 10.352814 8.945459 10.031684 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386362 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.322984 3.266365 0.000000 34 H 9.955372 2.609243 1.777474 0.000000 35 H 8.269987 3.056907 4.252492 4.737689 0.000000 36 H 9.998135 2.499119 4.718425 4.534229 1.773728 37 H 9.061840 2.475840 4.855539 4.874940 1.772307 38 H 8.696740 4.038326 2.602120 3.469907 3.476139 39 H 10.547024 4.309725 4.531630 4.586280 3.548045 40 H 13.925676 4.478114 6.132917 4.635866 6.449557 41 H 13.025600 5.787430 6.596935 6.114253 5.568009 42 H 11.768133 4.909012 3.577177 2.545421 6.839463 43 H 6.624422 5.149970 4.681338 5.387650 5.914982 44 H 11.007163 6.968969 4.770272 5.190432 7.125857 45 H 4.580119 6.836548 5.939453 7.089161 6.680753 46 H 4.595369 5.573783 4.417020 5.955049 3.853292 47 H 2.673004 8.950165 7.712442 9.118771 8.180572 48 H 2.673249 8.046667 6.631718 8.289403 6.106369 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979965 4.813309 0.000000 39 H 3.160097 4.704803 2.417813 0.000000 40 H 4.958602 6.145966 6.051968 4.946065 0.000000 41 H 4.520975 6.285801 4.772439 2.497970 4.292602 42 H 6.427924 7.183843 4.527287 5.369724 4.667917 43 H 6.811892 5.585104 6.680004 8.355060 9.333327 44 H 7.265417 8.341870 3.684971 4.668818 7.108447 45 H 7.984068 6.705779 7.484132 9.328888 11.167674 46 H 5.551052 4.970193 4.332424 6.017758 9.468293 47 H 9.722202 8.513498 8.833347 10.767397 13.269061 48 H 7.862552 7.240449 6.401215 8.083079 11.894670 41 42 43 44 45 41 H 0.000000 42 H 6.243835 0.000000 43 H 10.483847 7.600774 0.000000 44 H 5.794013 4.164927 9.321576 0.000000 45 H 11.664747 9.218156 2.254621 10.137006 0.000000 46 H 8.489354 7.909252 4.778109 7.366387 4.288357 47 H 13.215250 11.089585 4.697723 11.287749 2.452661 48 H 10.532382 10.049412 6.327479 8.897774 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747185 0.0627370 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4860486418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 76. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1452 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 76. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002766 -0.000001939 2 9 0.000000420 -0.000002015 -0.000000371 3 9 -0.000000190 0.000001195 0.000000339 4 8 -0.000000243 0.000001272 0.000000525 5 7 0.000000063 -0.000000872 0.000002607 6 7 0.000000005 -0.000000261 -0.000001218 7 7 -0.000000196 0.000000413 0.000003237 8 7 0.000000054 -0.000000909 0.000004767 9 7 -0.000000432 0.000002065 -0.000000530 10 6 0.000000065 0.000000057 0.000000197 11 6 0.000000141 -0.000000296 -0.000001372 12 6 0.000000196 -0.000001185 0.000001223 13 6 0.000000040 0.000000424 0.000000173 14 6 -0.000000053 0.000000922 -0.000002459 15 6 0.000000382 -0.000000887 -0.000001565 16 6 0.000000073 -0.000000749 0.000000181 17 6 -0.000000461 0.000001750 0.000000340 18 6 0.000000174 -0.000001025 -0.000001637 19 6 -0.000000029 -0.000000447 -0.000000116 20 6 -0.000000446 0.000001999 0.000000616 21 6 0.000000095 -0.000001508 0.000003615 22 6 0.000000554 -0.000002448 -0.000001742 23 6 -0.000000128 0.000000942 0.000000217 24 6 0.000000179 -0.000000408 -0.000001255 25 6 -0.000000236 0.000000193 0.000004714 26 6 0.000000247 -0.000001141 -0.000001597 27 6 -0.000000209 0.000000986 -0.000000798 28 6 0.000000106 -0.000000534 -0.000001308 29 6 -0.000000303 0.000001638 -0.000000662 30 6 -0.000000134 0.000000901 -0.000000928 31 6 -0.000000112 0.000001585 -0.000000798 32 1 0.000000244 -0.000001174 -0.000001738 33 1 0.000000183 -0.000001248 0.000001268 34 1 0.000000336 -0.000002190 0.000000921 35 1 -0.000000257 0.000001787 -0.000002132 36 1 -0.000000177 0.000001358 -0.000002435 37 1 0.000000012 0.000000625 -0.000003553 38 1 -0.000000331 0.000001429 0.000001618 39 1 -0.000000494 0.000002569 0.000000719 40 1 0.000000270 -0.000001302 -0.000000237 41 1 -0.000000589 0.000003079 0.000000822 42 1 0.000000343 -0.000002622 0.000003282 43 1 0.000000721 -0.000003296 -0.000001963 44 1 -0.000000398 0.000001079 0.000005437 45 1 0.000000480 -0.000002192 -0.000001987 46 1 -0.000000269 0.000001557 -0.000000586 47 1 0.000000281 -0.000001066 -0.000001630 48 1 -0.000000491 0.000002717 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005437 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000051 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 112 DE= -1.32D-11 DEPred=-5.06D-12 R= 2.61D+00 Trust test= 2.61D+00 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00112 0.00287 0.00298 0.00360 0.00549 Eigenvalues --- 0.00713 0.01004 0.01306 0.01531 0.01595 Eigenvalues --- 0.01819 0.01841 0.02051 0.02118 0.02131 Eigenvalues --- 0.02174 0.02187 0.02201 0.02217 0.02222 Eigenvalues --- 0.02230 0.02237 0.02247 0.02266 0.02278 Eigenvalues --- 0.02299 0.02311 0.02314 0.02331 0.02518 Eigenvalues --- 0.02534 0.02736 0.02923 0.02974 0.03919 Eigenvalues --- 0.04932 0.05048 0.05399 0.05586 0.05688 Eigenvalues --- 0.05709 0.05879 0.06377 0.06691 0.07329 Eigenvalues --- 0.07529 0.08186 0.08480 0.09377 0.12474 Eigenvalues --- 0.14481 0.14832 0.15347 0.15986 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16011 0.16020 Eigenvalues --- 0.16051 0.16096 0.16176 0.16693 0.17015 Eigenvalues --- 0.17812 0.19202 0.20746 0.21876 0.22054 Eigenvalues --- 0.22664 0.22878 0.23157 0.23894 0.24096 Eigenvalues --- 0.24165 0.24586 0.24864 0.24956 0.25045 Eigenvalues --- 0.25175 0.25882 0.26247 0.26819 0.27355 Eigenvalues --- 0.27887 0.28727 0.29622 0.29938 0.31537 Eigenvalues --- 0.32414 0.32573 0.34104 0.34570 0.34669 Eigenvalues --- 0.34771 0.34803 0.34975 0.34998 0.35158 Eigenvalues --- 0.35515 0.35540 0.35614 0.35633 0.35670 Eigenvalues --- 0.35704 0.35759 0.35840 0.36017 0.36223 Eigenvalues --- 0.36393 0.40783 0.42270 0.42758 0.42948 Eigenvalues --- 0.43283 0.43478 0.44936 0.45883 0.46475 Eigenvalues --- 0.46845 0.47112 0.47599 0.48068 0.48214 Eigenvalues --- 0.48414 0.49554 0.49768 0.50688 0.52338 Eigenvalues --- 0.52954 0.53753 0.55411 0.56444 0.61595 Eigenvalues --- 0.63418 0.67020 1.30047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-5.55665088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23807 0.76193 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 -0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 0.00000 -0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 0.00000 -0.00000 2.04806 R45 2.61592 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 -0.00000 -0.00000 0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 -0.00000 0.00000 2.10136 A4 1.90702 0.00000 -0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 -0.00000 0.00000 1.79402 A9 1.87239 0.00000 -0.00000 0.00000 -0.00000 1.87239 A10 1.90344 0.00000 0.00000 -0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A14 1.92642 -0.00000 -0.00000 0.00000 -0.00000 1.92642 A15 1.94307 0.00000 -0.00000 0.00000 0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 0.00000 0.00000 -0.00000 0.00000 1.91768 A19 1.90045 -0.00000 -0.00000 0.00000 0.00000 1.90045 A20 1.87173 0.00000 -0.00000 0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 -0.00000 0.00000 1.94785 A22 1.89197 -0.00000 -0.00000 0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 -0.00000 0.00000 1.89761 A25 1.94246 -0.00000 -0.00000 0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 0.00000 1.90748 A27 2.14074 -0.00000 -0.00000 0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 -0.00000 0.00000 -0.00000 0.00000 2.03054 A30 1.92384 -0.00000 -0.00000 0.00000 0.00000 1.92384 A31 1.93324 0.00000 -0.00000 0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 -0.00000 0.00000 -0.00000 1.92022 A33 1.89921 0.00000 -0.00000 0.00000 -0.00000 1.89921 A34 1.89636 0.00000 0.00000 -0.00000 0.00000 1.89636 A35 1.89018 -0.00000 0.00000 -0.00000 0.00000 1.89018 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0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 -0.00000 0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 -0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 -0.00000 0.00000 -0.00292 D121 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.683126D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743855 2.565070 2 9 0 -3.543913 -1.092354 1.743325 3 9 0 -7.012270 -1.094045 -1.394628 4 8 0 -0.864935 0.257798 -1.278720 5 7 0 -2.114318 2.041055 0.697237 6 7 0 1.541048 -1.028293 0.241968 7 7 0 -1.823923 2.732764 -0.429262 8 7 0 -3.466185 3.759442 0.714428 9 7 0 8.629786 0.991863 -1.645785 10 6 0 -1.554002 -0.222515 -0.148061 11 6 0 -0.891260 -1.574438 0.258639 12 6 0 -1.417092 0.803484 1.000052 13 6 0 -3.033842 -0.459034 -0.479760 14 6 0 -0.807076 -2.534119 -0.932184 15 6 0 0.474434 -1.400011 0.874077 16 6 0 -3.958614 -0.880192 0.471258 17 6 0 -3.520153 -0.263921 -1.771320 18 6 0 2.646796 -0.984825 1.067100 19 6 0 -5.295201 -1.101224 0.199469 20 6 0 -4.854837 -0.472631 -2.096971 21 6 0 -3.095952 2.667851 1.360302 22 6 0 2.403129 -1.339593 2.362631 23 6 0 -5.719293 -0.887643 -1.100494 24 6 0 3.942748 -0.568977 0.499852 25 6 0 -2.662274 3.750469 -0.374574 26 6 0 5.123750 -0.629221 1.248010 27 6 0 4.000735 -0.101109 -0.816896 28 6 0 6.329862 -0.228419 0.701838 29 6 0 5.202441 0.301334 -1.373838 30 6 0 6.374290 0.240270 -0.614999 31 6 0 7.622227 0.656006 -1.185715 32 1 0 -1.536916 -2.014339 1.022465 33 1 0 -0.359586 1.030083 1.142976 34 1 0 -1.830282 0.414720 1.928973 35 1 0 -0.148698 -2.126474 -1.698741 36 1 0 -1.794602 -2.698549 -1.367316 37 1 0 -0.410383 -3.498528 -0.607840 38 1 0 -1.055010 1.212081 -1.357883 39 1 0 -2.820813 0.052988 -2.534430 40 1 0 -5.976134 -1.427322 0.975014 41 1 0 -5.224472 -0.319223 -3.103411 42 1 0 -3.498429 2.302336 2.294156 43 1 0 3.089276 -1.380435 3.194722 44 1 0 -2.688768 4.508196 -1.144630 45 1 0 5.108303 -0.998804 2.266715 46 1 0 3.087333 -0.056584 -1.396330 47 1 0 7.239458 -0.279465 1.288822 48 1 0 5.237912 0.664221 -2.394531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417496 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623922 4.258238 6.295287 0.000000 5 N 5.099336 3.599486 6.180184 2.940301 0.000000 6 N 2.557119 5.302359 8.708732 3.123344 4.794776 7 N 5.968027 4.723349 6.518844 2.786878 1.353436 8 N 7.173886 4.960303 6.370178 4.795899 2.186479 9 N 9.346067 12.807380 15.782522 9.530127 11.046553 10 C 3.869311 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077867 6.358525 2.391915 3.841879 12 C 3.690911 2.944491 6.375039 2.407375 1.452379 13 C 5.021835 2.367145 4.131357 2.419988 2.912266 14 C 3.907864 4.089903 6.386869 2.813936 5.029524 15 C 1.747038 4.122785 7.828880 3.029319 4.309738 16 C 5.222607 1.354674 3.584979 3.732063 3.462106 17 C 6.261443 3.611038 3.609139 2.750460 3.658286 18 C 2.535371 6.228461 9.968429 4.402186 5.653403 19 C 6.520806 2.334647 2.342973 4.864077 4.498856 20 C 7.398286 4.104930 2.352437 4.137920 4.651522 21 C 5.973712 3.806116 6.089257 4.213102 1.340199 22 C 1.716439 5.984311 10.140366 5.146973 5.882997 23 C 7.482402 3.586292 1.341979 4.990850 4.980456 24 C 3.982000 7.607250 11.130012 5.192369 6.598431 25 C 7.103121 5.358705 6.590318 4.030714 2.090724 26 C 4.704289 8.694149 12.429102 6.560146 7.734557 27 C 4.972033 8.028637 11.072758 4.900698 6.653972 28 C 6.077263 9.966068 13.533549 7.478243 8.743838 29 C 6.288564 9.389238 12.294172 6.068277 7.800702 30 C 6.761105 10.281455 13.475466 7.269608 8.776175 31 C 8.190988 11.675562 14.740245 8.497008 10.013201 32 H 2.769559 2.323302 6.055475 3.302971 4.109184 33 H 3.307913 3.873642 7.430313 2.591604 2.073604 34 H 3.421698 2.289600 6.338429 3.353478 2.059810 35 H 4.373705 4.944159 6.947446 2.524712 5.193522 36 H 4.778744 3.913571 5.458867 3.100342 5.179618 37 H 3.806110 4.597462 7.070041 3.842744 5.940842 38 H 5.232156 4.595928 6.388154 0.976243 2.456186 39 H 6.478040 4.487078 4.492565 2.333284 3.859432 40 H 6.916148 2.572587 2.607653 5.834664 5.198117 41 H 8.356038 5.187761 2.591623 4.761094 5.448751 42 H 5.871227 3.439390 6.122875 4.886805 2.129362 43 H 2.452216 6.796230 11.098891 6.191225 6.709801 44 H 8.040933 6.359066 7.080979 4.627118 3.131972 45 H 4.434233 8.668537 12.661864 7.058947 7.991888 46 H 4.900541 7.409701 10.152748 3.966495 5.986675 47 H 6.776526 10.823514 14.525019 8.518339 9.655461 48 H 7.110698 9.865489 12.416049 6.217311 8.093824 6 7 8 9 10 6 N 0.000000 7 N 5.091083 0.000000 8 N 6.943919 2.249248 0.000000 9 N 7.608866 10.667273 12.631018 0.000000 10 C 3.221915 2.980873 4.500702 10.364721 0.000000 11 C 2.492925 4.460387 5.940392 10.043060 1.559592 12 C 3.560996 2.435276 3.608054 10.391136 1.545828 13 C 4.666323 3.413799 4.405513 11.811221 1.534891 14 C 3.026522 5.387667 7.027880 10.099314 2.552696 15 C 1.294373 4.905197 6.494145 8.864567 2.558479 16 C 5.506432 4.292003 4.672026 12.901716 2.568706 17 C 5.500305 3.695731 4.729620 12.215309 2.549986 18 C 1.380366 6.003907 7.746030 6.860264 4.438968 19 C 6.836770 5.210042 5.218866 14.201804 3.858688 20 C 6.832770 4.716168 5.267140 13.571418 3.841395 21 C 6.034395 2.196545 1.321286 12.220410 3.606520 22 C 2.310260 6.499748 7.947678 7.763656 4.817709 23 C 7.384750 5.360205 5.474106 14.481918 4.324253 24 C 2.458788 6.709638 8.583330 5.385936 5.545637 25 C 6.394107 1.319677 1.353617 11.693439 4.130881 26 C 3.742610 7.898503 9.660852 4.826412 6.834238 27 C 2.833888 6.489048 8.544220 4.828018 5.596176 28 C 4.876885 8.748268 10.576659 3.505720 7.929544 29 C 4.217171 7.494923 9.563704 3.506777 6.886688 30 C 5.069898 8.570748 10.535031 2.591270 7.955502 31 C 6.469612 9.701284 11.670251 1.157428 9.276407 32 H 3.324955 4.972411 6.095369 10.932458 2.140340 33 H 2.942981 2.741412 4.157405 9.412091 2.159262 34 H 4.036600 3.306757 3.916435 11.069102 2.190084 35 H 2.797784 5.294351 7.174477 9.316041 2.829231 36 H 4.062772 5.511802 6.988097 11.061851 2.770418 37 H 3.260724 6.392102 7.985264 10.147197 3.500217 38 H 3.783956 1.940628 4.073976 9.691577 1.941836 39 H 5.282366 3.550594 4.970853 11.523342 2.715781 40 H 7.563373 6.043108 5.768039 15.035091 4.718910 41 H 7.580673 5.294282 5.856874 13.992287 4.713363 42 H 6.379725 3.225871 2.149358 12.819285 4.014984 43 H 3.352576 7.361467 8.691620 7.730172 5.837380 44 H 7.103992 2.100444 2.149676 11.862775 4.965931 45 H 4.101924 8.321578 9.928361 5.627722 7.128821 46 H 2.453413 5.730280 7.871845 5.646261 4.809126 47 H 5.841962 9.704134 11.456592 3.487292 8.910265 48 H 4.845878 7.616474 9.747170 3.488951 7.208539 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529364 0.000000 14 C 1.531710 3.904517 3.077199 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391766 3.825874 4.481560 17 C 3.570612 3.639055 1.393805 3.635758 4.923977 18 C 3.676831 4.440465 5.910912 4.280967 2.220089 19 C 4.429687 4.394153 2.446938 4.845316 5.816619 20 C 4.740551 4.799804 2.435483 4.689438 6.171571 21 C 4.906256 2.534603 3.628649 6.128208 5.434295 22 C 3.915983 4.587318 6.198002 4.752695 2.437069 23 C 5.062493 5.077513 2.789383 5.183540 6.521020 24 C 4.943356 5.555334 7.045888 5.336042 3.586066 25 C 5.647308 3.482068 4.227179 6.576377 6.158369 26 C 6.168681 6.700503 8.340292 6.599741 4.727588 27 C 5.221023 5.785537 7.051740 5.389608 4.120842 28 C 7.358857 7.821064 9.440779 7.676077 5.973971 29 C 6.581541 7.050228 8.319489 6.659516 5.504703 30 C 7.539536 7.976918 9.435055 7.705183 6.302076 31 C 8.918548 9.301001 10.737481 9.016337 7.717571 32 H 1.092618 2.820459 2.629913 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148502 2.583264 34 H 2.761979 1.088466 2.830900 4.234243 3.117333 35 H 2.165059 4.180546 3.548285 1.089608 2.745075 36 H 2.173335 4.243959 2.709040 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717122 38 H 3.225623 2.420312 2.734867 3.778453 3.760833 39 H 3.764695 3.876370 2.128195 3.649034 4.958606 40 H 5.137196 5.075627 3.422139 5.619748 6.451415 41 H 5.626338 5.709206 3.420811 5.397534 7.033210 42 H 5.096080 2.872843 3.941524 6.406555 5.613166 43 H 4.950038 5.467488 7.200234 5.791709 3.496166 44 H 6.496047 4.465614 5.023395 7.292468 6.999138 45 H 6.352832 6.887195 8.609821 6.897961 4.855219 46 H 4.568588 5.174186 6.202487 4.638969 3.713056 47 H 8.297397 8.728804 10.425969 8.646562 6.869730 48 H 7.043980 7.472059 8.564460 6.993549 6.134784 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633055 6.826975 0.000000 19 C 1.381734 2.781346 7.990097 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758084 4.310718 6.812280 4.515546 4.990896 22 C 6.652827 7.302868 1.365149 8.000023 8.562578 23 C 2.360180 2.382279 8.642878 1.383971 1.382926 24 C 7.907540 7.806803 1.474515 9.258144 9.173346 25 C 4.882515 4.336148 7.258627 5.549843 5.060489 26 C 9.118973 9.163343 2.508881 10.482212 10.525475 27 C 8.100466 7.582953 2.482649 9.404661 8.955321 28 C 10.311678 10.155814 3.777637 11.668601 11.532149 29 C 9.419411 8.749922 3.760812 10.707145 10.112902 30 C 10.450085 9.974531 4.269019 11.774548 11.348910 31 C 11.799210 11.195617 5.702844 13.109788 12.561105 32 H 2.730337 3.847392 4.308751 3.954214 4.807946 33 H 4.129571 4.489627 3.619937 5.458294 5.741314 34 H 2.886438 4.124122 4.769254 4.158717 5.113076 35 H 4.558242 3.852412 4.094878 5.580397 5.004152 36 H 3.371902 3.011338 5.346891 4.154570 3.853848 37 H 4.539832 4.635411 4.297728 5.500932 5.579134 38 H 4.019238 2.902833 4.940679 5.075031 4.221752 39 H 3.346576 1.082517 6.628939 3.863807 2.145902 40 H 2.150235 3.863638 8.634767 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696378 4.807727 7.076361 4.381817 5.368638 43 H 7.572334 8.342225 2.208861 8.907803 9.588277 44 H 5.767003 4.884366 7.970776 6.329746 5.514294 45 H 9.243740 9.554896 2.738301 10.607398 10.889572 46 H 7.335637 6.621364 2.669119 8.596785 7.983862 47 H 11.243936 11.186328 4.651800 12.608713 12.560768 48 H 9.755719 8.829130 4.627757 10.990546 10.160933 21 22 23 24 25 21 C 0.000000 22 C 6.877802 0.000000 23 C 5.057565 8.841449 0.000000 24 C 7.794917 2.536577 9.798862 0.000000 25 C 2.090439 7.685007 5.602178 7.940312 0.000000 26 C 8.857020 3.024697 11.097470 1.399334 9.079462 27 C 7.922771 3.767702 9.755921 1.398602 7.708826 28 C 9.882708 4.405925 12.201028 2.419729 9.891851 29 C 9.052030 4.948736 10.989661 2.419707 8.645739 30 C 9.973988 5.208873 12.155765 2.794667 9.697360 31 C 11.198620 6.619076 13.430796 4.228509 10.770544 32 H 4.946477 4.216074 4.823761 5.691126 6.037480 33 H 3.196438 3.838687 6.118602 4.634725 3.873736 34 H 2.646112 4.602982 5.098845 6.028095 4.138329 35 H 6.405436 4.860632 5.737955 4.898933 6.527629 36 H 6.158869 5.777561 4.330562 6.398327 6.582418 37 H 7.007859 4.626072 5.936661 5.362742 7.594299 38 H 3.697734 5.684364 5.121584 5.621471 3.161266 39 H 4.699164 7.294522 3.367809 7.439051 4.285029 40 H 5.021388 8.493835 2.159851 9.967285 6.293852 41 H 5.777365 9.439230 2.140006 9.853112 5.529358 42 H 1.080589 6.935180 5.160605 8.175273 3.149344 43 H 7.616480 1.079278 9.812370 2.940952 8.493902 44 H 3.134861 8.510284 6.188788 8.512286 1.080665 45 H 9.031930 2.728242 11.339634 2.159879 9.482293 46 H 7.297573 4.030389 8.850696 2.142380 6.971055 47 H 10.747673 5.066263 13.191206 3.402144 10.819037 48 H 9.357703 5.889131 11.141954 3.402305 8.718835 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806901 6.140787 8.073320 7.518214 8.387593 33 H 5.729860 4.912544 6.821080 6.148298 7.004238 34 H 7.064849 6.465805 8.276922 7.770496 8.591695 35 H 6.222846 4.700803 7.164993 5.885109 7.023200 36 H 7.680211 6.374605 8.740129 7.613012 8.713979 37 H 6.504132 5.571725 7.605246 6.821253 7.746640 38 H 6.954003 5.251447 7.800886 6.323402 7.529329 39 H 8.825438 7.036134 9.710174 8.110565 9.395169 40 H 11.131888 10.222901 12.367276 11.552744 12.563517 41 H 11.230168 9.506848 12.165147 10.587588 11.875879 42 H 9.166811 8.467151 10.273047 9.652115 10.496946 43 H 2.914291 4.308191 4.247706 5.307123 5.285070 44 H 9.651592 8.130348 10.352809 8.945468 10.031686 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386362 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.322985 3.266365 0.000000 34 H 9.955373 2.609243 1.777474 0.000000 35 H 8.269986 3.056907 4.252491 4.737689 0.000000 36 H 9.998135 2.499119 4.718425 4.534229 1.773728 37 H 9.061839 2.475840 4.855538 4.874940 1.772307 38 H 8.696742 4.038326 2.602121 3.469907 3.476139 39 H 10.547026 4.309725 4.531630 4.586280 3.548046 40 H 13.925676 4.478114 6.132917 4.635865 6.449557 41 H 13.025602 5.787430 6.596935 6.114253 5.568010 42 H 11.768131 4.909014 3.577175 2.545421 6.839465 43 H 6.624422 5.149969 4.681336 5.387648 5.914983 44 H 11.007165 6.968969 4.770272 5.190432 7.125857 45 H 4.580119 6.836549 5.939443 7.089153 6.680759 46 H 4.595369 5.573782 4.417031 5.955057 3.853284 47 H 2.673004 8.950166 7.712435 9.118765 8.180576 48 H 2.673249 8.046666 6.631726 8.289410 6.106364 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979964 4.813309 0.000000 39 H 3.160098 4.704804 2.417813 0.000000 40 H 4.958602 6.145966 6.051968 4.946065 0.000000 41 H 4.520976 6.285802 4.772439 2.497970 4.292602 42 H 6.427928 7.183845 4.527288 5.369727 4.667923 43 H 6.811892 5.585106 6.680004 8.355060 9.333325 44 H 7.265417 8.341870 3.684971 4.668817 7.108448 45 H 7.984073 6.705787 7.484127 9.328888 11.167671 46 H 5.551046 4.970182 4.332435 6.017763 9.468296 47 H 9.722205 8.513504 8.833344 10.767397 13.269059 48 H 7.862547 7.240441 6.401224 8.083083 11.894672 41 42 43 44 45 41 H 0.000000 42 H 6.243839 0.000000 43 H 10.483847 7.600768 0.000000 44 H 5.794013 4.164927 9.321574 0.000000 45 H 11.664748 9.218141 2.254619 10.136994 0.000000 46 H 8.489358 7.909263 4.778111 7.366403 4.288357 47 H 13.215250 11.089572 4.697723 11.287739 2.452661 48 H 10.532386 10.049421 6.327480 8.897789 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747185 0.0627370 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4860029614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2652. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3655 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1626 725. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000485 -0.000002772 -0.000001935 2 9 0.000000405 -0.000002005 -0.000000380 3 9 -0.000000153 0.000001194 0.000000349 4 8 -0.000000263 0.000001243 0.000000523 5 7 0.000000141 -0.000000877 0.000002596 6 7 -0.000000042 -0.000000289 -0.000001180 7 7 -0.000000141 0.000000526 0.000003240 8 7 0.000000015 -0.000000967 0.000004719 9 7 -0.000000370 0.000002080 -0.000000569 10 6 0.000000113 0.000000067 0.000000207 11 6 0.000000184 -0.000000330 -0.000001358 12 6 0.000000217 -0.000001211 0.000001244 13 6 0.000000112 0.000000454 0.000000132 14 6 -0.000000052 0.000000931 -0.000002459 15 6 0.000000426 -0.000000839 -0.000001588 16 6 0.000000037 -0.000000784 0.000000312 17 6 -0.000000517 0.000001748 0.000000252 18 6 0.000000141 -0.000001025 -0.000001718 19 6 -0.000000069 -0.000000441 -0.000000154 20 6 -0.000000455 0.000001979 0.000000652 21 6 -0.000000030 -0.000001434 0.000003619 22 6 0.000000564 -0.000002447 -0.000001713 23 6 -0.000000129 0.000000951 0.000000183 24 6 0.000000194 -0.000000407 -0.000001233 25 6 -0.000000219 0.000000132 0.000004746 26 6 0.000000284 -0.000001187 -0.000001608 27 6 -0.000000205 0.000001048 -0.000000811 28 6 0.000000122 -0.000000557 -0.000001427 29 6 -0.000000224 0.000001696 -0.000000594 30 6 -0.000000070 0.000000918 -0.000000957 31 6 -0.000000325 0.000001524 -0.000000687 32 1 0.000000239 -0.000001175 -0.000001736 33 1 0.000000185 -0.000001250 0.000001260 34 1 0.000000330 -0.000002182 0.000000928 35 1 -0.000000260 0.000001784 -0.000002131 36 1 -0.000000186 0.000001357 -0.000002437 37 1 0.000000009 0.000000627 -0.000003553 38 1 -0.000000341 0.000001447 0.000001617 39 1 -0.000000479 0.000002570 0.000000723 40 1 0.000000274 -0.000001298 -0.000000232 41 1 -0.000000578 0.000003072 0.000000831 42 1 0.000000336 -0.000002642 0.000003284 43 1 0.000000731 -0.000003301 -0.000001949 44 1 -0.000000398 0.000001077 0.000005440 45 1 0.000000486 -0.000002249 -0.000002003 46 1 -0.000000288 0.000001607 -0.000000566 47 1 0.000000275 -0.000001126 -0.000001647 48 1 -0.000000514 0.000002762 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005440 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000063 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 113 DE= 3.55D-11 DEPred=-7.68D-12 R=-4.62D+00 Trust test=-4.62D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00122 0.00243 0.00310 0.00436 0.00552 Eigenvalues --- 0.00691 0.01010 0.01240 0.01531 0.01591 Eigenvalues --- 0.01810 0.01841 0.02048 0.02117 0.02128 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02222 Eigenvalues --- 0.02230 0.02237 0.02246 0.02266 0.02277 Eigenvalues --- 0.02292 0.02304 0.02313 0.02331 0.02512 Eigenvalues --- 0.02533 0.02680 0.02924 0.02974 0.03920 Eigenvalues --- 0.04930 0.05070 0.05406 0.05585 0.05686 Eigenvalues --- 0.05718 0.05908 0.06370 0.06686 0.07334 Eigenvalues --- 0.07526 0.08182 0.08494 0.09364 0.12542 Eigenvalues --- 0.14319 0.14921 0.15367 0.15986 0.15996 Eigenvalues --- 0.16000 0.16002 0.16005 0.16010 0.16020 Eigenvalues --- 0.16054 0.16096 0.16181 0.16682 0.17011 Eigenvalues --- 0.17747 0.19342 0.21155 0.21848 0.21994 Eigenvalues --- 0.22619 0.22849 0.23149 0.23837 0.24048 Eigenvalues --- 0.24168 0.24587 0.24862 0.24947 0.25044 Eigenvalues --- 0.25176 0.25874 0.26238 0.26922 0.27349 Eigenvalues --- 0.27875 0.28654 0.29624 0.29929 0.31546 Eigenvalues --- 0.32387 0.32629 0.34240 0.34570 0.34668 Eigenvalues --- 0.34728 0.34808 0.34917 0.35014 0.35172 Eigenvalues --- 0.35515 0.35545 0.35609 0.35633 0.35679 Eigenvalues --- 0.35703 0.35747 0.35843 0.36018 0.36229 Eigenvalues --- 0.36439 0.40745 0.42270 0.42687 0.43017 Eigenvalues --- 0.43184 0.43299 0.44712 0.45941 0.46490 Eigenvalues --- 0.46830 0.47112 0.47621 0.48067 0.48219 Eigenvalues --- 0.48498 0.49552 0.49779 0.50667 0.52385 Eigenvalues --- 0.52954 0.53791 0.55463 0.56433 0.61638 Eigenvalues --- 0.63231 0.67277 1.30082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-6.30220218D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51105 0.48895 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 -0.00000 0.00000 0.00000 2.90052 R19 2.89451 -0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 -0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 -0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 -0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 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0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 0.00000 0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.180079D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747306 -1.743857 2.565071 2 9 0 -3.543914 -1.092353 1.743326 3 9 0 -7.012268 -1.094043 -1.394630 4 8 0 -0.864933 0.257798 -1.278718 5 7 0 -2.114318 2.041055 0.697236 6 7 0 1.541048 -1.028293 0.241970 7 7 0 -1.823919 2.732764 -0.429261 8 7 0 -3.466187 3.759440 0.714422 9 7 0 8.629784 0.991867 -1.645788 10 6 0 -1.554002 -0.222516 -0.148059 11 6 0 -0.891260 -1.574438 0.258643 12 6 0 -1.417092 0.803485 1.000054 13 6 0 -3.033841 -0.459034 -0.479760 14 6 0 -0.807077 -2.534120 -0.932180 15 6 0 0.474434 -1.400011 0.874079 16 6 0 -3.958614 -0.880191 0.471259 17 6 0 -3.520151 -0.263921 -1.771320 18 6 0 2.646796 -0.984826 1.067101 19 6 0 -5.295201 -1.101223 0.199468 20 6 0 -4.854835 -0.472630 -2.096972 21 6 0 -3.095956 2.667850 1.360298 22 6 0 2.403130 -1.339595 2.362631 23 6 0 -5.719291 -0.887641 -1.100495 24 6 0 3.942748 -0.568977 0.499852 25 6 0 -2.662271 3.750468 -0.374577 26 6 0 5.123751 -0.629226 1.248007 27 6 0 4.000733 -0.101104 -0.816895 28 6 0 6.329862 -0.228423 0.701835 29 6 0 5.202438 0.301341 -1.373837 30 6 0 6.374288 0.240271 -0.615000 31 6 0 7.622226 0.656008 -1.185717 32 1 0 -1.536916 -2.014338 1.022468 33 1 0 -0.359586 1.030083 1.142979 34 1 0 -1.830285 0.414720 1.928974 35 1 0 -0.148699 -2.126477 -1.698737 36 1 0 -1.794603 -2.698551 -1.367312 37 1 0 -0.410385 -3.498529 -0.607835 38 1 0 -1.055007 1.212081 -1.357880 39 1 0 -2.820811 0.052988 -2.534429 40 1 0 -5.976135 -1.427320 0.975012 41 1 0 -5.224469 -0.319222 -3.103412 42 1 0 -3.498437 2.302334 2.294149 43 1 0 3.089278 -1.380437 3.194722 44 1 0 -2.688763 4.508195 -1.144633 45 1 0 5.108306 -0.998814 2.266711 46 1 0 3.087329 -0.056575 -1.396327 47 1 0 7.239460 -0.279473 1.288817 48 1 0 5.237908 0.664232 -2.394529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417499 0.000000 3 F 8.735702 4.677205 0.000000 4 O 4.623922 4.258238 6.295287 0.000000 5 N 5.099340 3.599486 6.180183 2.940300 0.000000 6 N 2.557119 5.302359 8.708731 3.123342 4.794775 7 N 5.968028 4.723351 6.518847 2.786878 1.353436 8 N 7.173891 4.960301 6.370172 4.795897 2.186479 9 N 9.346067 12.807380 15.782519 9.530123 11.046551 10 C 3.869312 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077867 6.358525 2.391915 3.841879 12 C 3.690914 2.944491 6.375039 2.407375 1.452379 13 C 5.021837 2.367145 4.131357 2.419988 2.912265 14 C 3.907863 4.089902 6.386868 2.813937 5.029524 15 C 1.747038 4.122786 7.828880 3.029318 4.309739 16 C 5.222610 1.354674 3.584979 3.732063 3.462106 17 C 6.261445 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228462 9.968429 4.402184 5.653403 19 C 6.520809 2.334647 2.342973 4.864077 4.498856 20 C 7.398287 4.104931 2.352436 4.137920 4.651521 21 C 5.973717 3.806114 6.089250 4.213100 1.340199 22 C 1.716439 5.984314 10.140367 5.146972 5.882999 23 C 7.482404 3.586292 1.341978 4.990851 4.980455 24 C 3.982000 7.607251 11.130011 5.192366 6.598430 25 C 7.103123 5.358706 6.590317 4.030713 2.090724 26 C 4.704289 8.694151 12.429101 6.560144 7.734559 27 C 4.972033 8.028636 11.072755 4.900693 6.653968 28 C 6.077263 9.966070 13.533547 7.478240 8.743840 29 C 6.288564 9.389237 12.294168 6.068273 7.800697 30 C 6.761105 10.281456 13.475463 7.269605 8.776174 31 C 8.190988 11.675562 14.740242 8.497004 10.013199 32 H 2.769559 2.323302 6.055476 3.302971 4.109183 33 H 3.307915 3.873642 7.430313 2.591605 2.073605 34 H 3.421702 2.289599 6.338428 3.353478 2.059811 35 H 4.373704 4.944158 6.947444 2.524712 5.193522 36 H 4.778743 3.913569 5.458866 3.100343 5.179618 37 H 3.806108 4.597461 7.070040 3.842745 5.940841 38 H 5.232155 4.595928 6.388155 0.976243 2.456184 39 H 6.478041 4.487078 4.492565 2.333284 3.859431 40 H 6.916151 2.572587 2.607652 5.834664 5.198117 41 H 8.356039 5.187761 2.591623 4.761094 5.448750 42 H 5.871234 3.439386 6.122865 4.886803 2.129362 43 H 2.452217 6.796233 11.098892 6.191224 6.709803 44 H 8.040935 6.359067 7.080979 4.627117 3.131971 45 H 4.434233 8.668541 12.661864 7.058946 7.991893 46 H 4.900541 7.409699 10.152744 3.966490 5.986668 47 H 6.776526 10.823517 14.525018 8.518337 9.655464 48 H 7.110698 9.865487 12.416044 6.217306 8.093818 6 7 8 9 10 6 N 0.000000 7 N 5.091081 0.000000 8 N 6.943919 2.249249 0.000000 9 N 7.608867 10.667266 12.631016 0.000000 10 C 3.221914 2.980874 4.500700 10.364719 0.000000 11 C 2.492924 4.460388 5.940391 10.043059 1.559592 12 C 3.560996 2.435276 3.608054 10.391135 1.545828 13 C 4.666322 3.413801 4.405510 11.811218 1.534891 14 C 3.026522 5.387668 7.027878 10.099315 2.552696 15 C 1.294373 4.905197 6.494146 8.864566 2.558479 16 C 5.506432 4.292005 4.672022 12.901715 2.568706 17 C 5.500303 3.695733 4.729615 12.215305 2.549987 18 C 1.380366 6.003905 7.746032 6.860264 4.438968 19 C 6.836770 5.210044 5.218862 14.201802 3.858688 20 C 6.832769 4.716170 5.267134 13.571413 3.841396 21 C 6.034396 2.196545 1.321286 12.220411 3.606518 22 C 2.310260 6.499748 7.947682 7.763655 4.817710 23 C 7.384749 5.360207 5.474100 14.481915 4.324253 24 C 2.458788 6.709635 8.583330 5.385936 5.545636 25 C 6.394106 1.319677 1.353617 11.693433 4.130881 26 C 3.742610 7.898502 9.660857 4.826412 6.834237 27 C 2.833888 6.489040 8.544216 4.828019 5.596173 28 C 4.876885 8.748266 10.576663 3.505720 7.929544 29 C 4.217172 7.494914 9.563699 3.506777 6.886685 30 C 5.069898 8.570742 10.535031 2.591270 7.955500 31 C 6.469612 9.701278 11.670249 1.157428 9.276405 32 H 3.324955 4.972411 6.095367 10.932458 2.140340 33 H 2.942982 2.741411 4.157406 9.412091 2.159262 34 H 4.036602 3.306757 3.916436 11.069103 2.190084 35 H 2.797784 5.294351 7.174475 9.316042 2.829231 36 H 4.062772 5.511804 6.988094 11.061852 2.770418 37 H 3.260724 6.392103 7.985262 10.147199 3.500217 38 H 3.783953 1.940628 4.073974 9.691572 1.941836 39 H 5.282364 3.550595 4.970848 11.523337 2.715781 40 H 7.563373 6.043110 5.768035 15.035090 4.718910 41 H 7.580672 5.294284 5.856868 13.992282 4.713364 42 H 6.379727 3.225871 2.149358 12.819288 4.014981 43 H 3.352576 7.361466 8.691626 7.730172 5.837381 44 H 7.103990 2.100444 2.149675 11.862766 4.965931 45 H 4.101923 8.321579 9.928369 5.627722 7.128821 46 H 2.453413 5.730270 7.871837 5.646261 4.809122 47 H 5.841962 9.704133 11.456597 3.487292 8.910265 48 H 4.845879 7.616463 9.747162 3.488951 7.208535 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531710 3.904517 3.077198 0.000000 15 C 1.508080 2.906739 3.876379 2.488181 0.000000 16 C 3.152118 3.094143 1.391767 3.825873 4.481561 17 C 3.570612 3.639055 1.393806 3.635757 4.923977 18 C 3.676831 4.440466 5.910912 4.280967 2.220089 19 C 4.429688 4.394153 2.446938 4.845315 5.816619 20 C 4.740552 4.799804 2.435483 4.689438 6.171571 21 C 4.906255 2.534604 3.628645 6.128206 5.434297 22 C 3.915983 4.587320 6.198003 4.752695 2.437069 23 C 5.062493 5.077512 2.789383 5.183539 6.521020 24 C 4.943356 5.555334 7.045887 5.336042 3.586066 25 C 5.647307 3.482068 4.227178 6.576376 6.158368 26 C 6.168681 6.700506 8.340291 6.599740 4.727588 27 C 5.221023 5.785534 7.051738 5.389610 4.120842 28 C 7.358857 7.821066 9.440778 7.676076 5.973971 29 C 6.581541 7.050226 8.319485 6.659517 5.504702 30 C 7.539536 7.976918 9.435052 7.705184 6.302076 31 C 8.918548 9.301000 10.737479 9.016338 7.717571 32 H 1.092618 2.820459 2.629914 2.150230 2.108304 33 H 2.801474 1.090914 3.464446 4.148503 2.583264 34 H 2.761979 1.088466 2.830900 4.234243 3.117335 35 H 2.165059 4.180547 3.548284 1.089608 2.745074 36 H 2.173335 4.243959 2.709039 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778454 3.760832 39 H 3.764695 3.876370 2.128195 3.649035 4.958606 40 H 5.137197 5.075627 3.422139 5.619746 6.451417 41 H 5.626338 5.709205 3.420811 5.397534 7.033210 42 H 5.096079 2.872843 3.941519 6.406551 5.613168 43 H 4.950038 5.467491 7.200235 5.791708 3.496166 44 H 6.496047 4.465614 5.023395 7.292468 6.999137 45 H 6.352831 6.887200 8.609821 6.897958 4.855219 46 H 4.568589 5.174182 6.202483 4.638972 3.713056 47 H 8.297397 8.728807 10.425968 8.646561 6.869730 48 H 7.043980 7.472055 8.564456 6.993552 6.134785 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633055 6.826974 0.000000 19 C 1.381734 2.781346 7.990097 0.000000 20 C 2.750478 1.389601 8.157706 2.421299 0.000000 21 C 3.758080 4.310713 6.812283 4.515541 4.990890 22 C 6.652829 7.302869 1.365150 8.000025 8.562579 23 C 2.360180 2.382279 8.642878 1.383971 1.382926 24 C 7.907540 7.806801 1.474515 9.258143 9.173344 25 C 4.882515 4.336147 7.258626 5.549843 5.060488 26 C 9.118974 9.163342 2.508881 10.482213 10.525474 27 C 8.100464 7.582950 2.482649 9.404659 8.955317 28 C 10.311678 10.155812 3.777637 11.668601 11.532147 29 C 9.419409 8.749918 3.760812 10.707142 10.112898 30 C 10.450084 9.974528 4.269019 11.774546 11.348906 31 C 11.799209 11.195613 5.702844 13.109787 12.561101 32 H 2.730337 3.847393 4.308751 3.954215 4.807947 33 H 4.129571 4.489627 3.619938 5.458294 5.741314 34 H 2.886437 4.124121 4.769256 4.158716 5.113075 35 H 4.558241 3.852411 4.094877 5.580395 5.004150 36 H 3.371901 3.011339 5.346891 4.154568 3.853848 37 H 4.539831 4.635411 4.297728 5.500931 5.579134 38 H 4.019239 2.902834 4.940676 5.075032 4.221753 39 H 3.346577 1.082517 6.628937 3.863807 2.145902 40 H 2.150235 3.863638 8.634768 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696371 4.807720 7.076366 4.381809 5.368630 43 H 7.572337 8.342226 2.208861 8.907805 9.588278 44 H 5.767004 4.884366 7.970774 6.329747 5.514294 45 H 9.243741 9.554895 2.738301 10.607400 10.889572 46 H 7.335635 6.621360 2.669119 8.596782 7.983857 47 H 11.243937 11.186326 4.651800 12.608714 12.560766 48 H 9.755716 8.829125 4.627757 10.990543 10.160928 21 22 23 24 25 21 C 0.000000 22 C 6.877807 0.000000 23 C 5.057559 8.841450 0.000000 24 C 7.794919 2.536577 9.798860 0.000000 25 C 2.090439 7.685008 5.602177 7.940310 0.000000 26 C 8.857026 3.024697 11.097469 1.399334 9.079463 27 C 7.922768 3.767702 9.755918 1.398602 7.708818 28 C 9.882713 4.405925 12.201027 2.419729 9.891850 29 C 9.052027 4.948736 10.989657 2.419707 8.645731 30 C 9.973989 5.208873 12.155762 2.794667 9.697355 31 C 11.198621 6.619076 13.430793 4.228509 10.770539 32 H 4.946475 4.216074 4.823762 5.691126 6.037479 33 H 3.196439 3.838688 6.118601 4.634726 3.873736 34 H 2.646112 4.602986 5.098844 6.028097 4.138329 35 H 6.405434 4.860631 5.737953 4.898933 6.527629 36 H 6.158865 5.777560 4.330561 6.398327 6.582417 37 H 7.007857 4.626071 5.936661 5.362743 7.594298 38 H 3.697732 5.684362 5.121584 5.621467 3.161265 39 H 4.699160 7.294522 3.367809 7.439048 4.285027 40 H 5.021383 8.493837 2.159851 9.967285 6.293852 41 H 5.777359 9.439230 2.140006 9.853109 5.529356 42 H 1.080589 6.935187 5.160596 8.175277 3.149344 43 H 7.616486 1.079278 9.812372 2.940952 8.493904 44 H 3.134861 8.510283 6.188788 8.512282 1.080665 45 H 9.031939 2.728242 11.339634 2.159879 9.482297 46 H 7.297567 4.030389 8.850692 2.142379 6.971044 47 H 10.747680 5.066263 13.191206 3.402144 10.819038 48 H 9.357697 5.889130 11.141950 3.402305 8.718824 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806901 6.140788 8.073320 7.518214 8.387593 33 H 5.729863 4.912542 6.821082 6.148296 7.004239 34 H 7.064853 6.465805 8.276926 7.770496 8.591697 35 H 6.222845 4.700805 7.164992 5.885111 7.023200 36 H 7.680210 6.374606 8.740128 7.613014 8.713979 37 H 6.504130 5.571728 7.605245 6.821257 7.746642 38 H 6.954000 5.251440 7.800883 6.323395 7.529324 39 H 8.825435 7.036130 9.710170 8.110559 9.395165 40 H 11.131889 10.222899 12.367277 11.552743 12.563517 41 H 11.230166 9.506844 12.165144 10.587583 11.875875 42 H 9.166820 8.467151 10.273055 9.652115 10.496949 43 H 2.914292 4.308190 4.247706 5.307122 5.285070 44 H 9.651591 8.130339 10.352806 8.945458 10.031679 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386362 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322985 3.266364 0.000000 34 H 9.955374 2.609242 1.777474 0.000000 35 H 8.269987 3.056907 4.252493 4.737690 0.000000 36 H 9.998135 2.499119 4.718426 4.534228 1.773728 37 H 9.061840 2.475840 4.855539 4.874940 1.772307 38 H 8.696736 4.038326 2.602120 3.469906 3.476139 39 H 10.547022 4.309726 4.531630 4.586279 3.548046 40 H 13.925675 4.478114 6.132917 4.635864 6.449556 41 H 13.025597 5.787431 6.596935 6.114252 5.568009 42 H 11.768134 4.909011 3.577177 2.545421 6.839463 43 H 6.624422 5.149970 4.681338 5.387653 5.914982 44 H 11.007157 6.968968 4.770272 5.190432 7.125857 45 H 4.580119 6.836549 5.939448 7.089159 6.680756 46 H 4.595369 5.573783 4.417027 5.955054 3.853288 47 H 2.673005 8.950166 7.712438 9.118770 8.180574 48 H 2.673249 8.046667 6.631723 8.289407 6.106367 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979966 4.813310 0.000000 39 H 3.160099 4.704805 2.417814 0.000000 40 H 4.958600 6.145966 6.051969 4.946065 0.000000 41 H 4.520976 6.285802 4.772440 2.497970 4.292602 42 H 6.427922 7.183842 4.527286 5.369721 4.667915 43 H 6.811892 5.585104 6.680002 8.355060 9.333329 44 H 7.265417 8.341870 3.684970 4.668816 7.108449 45 H 7.984070 6.705784 7.484126 9.328886 11.167674 46 H 5.551049 4.970188 4.332426 6.017757 9.468293 47 H 9.722204 8.513503 8.833341 10.767394 13.269061 48 H 7.862550 7.240446 6.401215 8.083077 11.894669 41 42 43 44 45 41 H 0.000000 42 H 6.243830 0.000000 43 H 10.483848 7.600778 0.000000 44 H 5.794012 4.164927 9.321574 0.000000 45 H 11.664746 9.218153 2.254620 10.136996 0.000000 46 H 8.489353 7.909259 4.778110 7.366391 4.288357 47 H 13.215248 11.089582 4.697723 11.287739 2.452661 48 H 10.532380 10.049418 6.327479 8.897775 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747184 0.0627370 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4861029969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 235. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2319 1852. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1640 1445. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000571 -0.000002692 -0.000001908 2 9 0.000000369 -0.000002022 -0.000000393 3 9 -0.000000261 0.000001175 0.000000317 4 8 -0.000000279 0.000001304 0.000000541 5 7 0.000000054 -0.000000874 0.000002724 6 7 0.000000130 -0.000000205 -0.000001290 7 7 -0.000000256 0.000000318 0.000003391 8 7 0.000000020 -0.000000893 0.000004800 9 7 -0.000000439 0.000002044 -0.000000525 10 6 -0.000000029 0.000000052 0.000000177 11 6 0.000000085 -0.000000328 -0.000001424 12 6 0.000000165 -0.000001138 0.000001242 13 6 -0.000000123 0.000000360 0.000000187 14 6 -0.000000092 0.000000932 -0.000002452 15 6 0.000000206 -0.000000967 -0.000001492 16 6 0.000000147 -0.000000679 -0.000000096 17 6 -0.000000304 0.000001724 0.000000581 18 6 0.000000255 -0.000001046 -0.000001468 19 6 0.000000118 -0.000000447 -0.000000016 20 6 -0.000000388 0.000002026 0.000000551 21 6 0.000000226 -0.000001611 0.000003539 22 6 0.000000551 -0.000002450 -0.000001826 23 6 -0.000000177 0.000000924 0.000000307 24 6 0.000000126 -0.000000389 -0.000001293 25 6 -0.000000249 0.000000311 0.000004603 26 6 0.000000238 -0.000001115 -0.000001597 27 6 -0.000000167 0.000000967 -0.000000787 28 6 0.000000126 -0.000000529 -0.000001283 29 6 -0.000000386 0.000001616 -0.000000683 30 6 -0.000000208 0.000000861 -0.000000879 31 6 -0.000000014 0.000001637 -0.000000840 32 1 0.000000303 -0.000001169 -0.000001760 33 1 0.000000184 -0.000001241 0.000001273 34 1 0.000000374 -0.000002146 0.000000885 35 1 -0.000000249 0.000001788 -0.000002147 36 1 -0.000000158 0.000001364 -0.000002425 37 1 0.000000023 0.000000605 -0.000003556 38 1 -0.000000311 0.000001384 0.000001581 39 1 -0.000000501 0.000002568 0.000000714 40 1 0.000000248 -0.000001306 -0.000000240 41 1 -0.000000609 0.000003082 0.000000779 42 1 0.000000378 -0.000002599 0.000003235 43 1 0.000000677 -0.000003303 -0.000002009 44 1 -0.000000413 0.000001095 0.000005429 45 1 0.000000493 -0.000002204 -0.000001980 46 1 -0.000000259 0.000001570 -0.000000589 47 1 0.000000285 -0.000001076 -0.000001636 48 1 -0.000000482 0.000002721 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005429 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000050 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 114 DE= -1.00D-11 DEPred=-5.18D-12 R= 1.93D+00 Trust test= 1.93D+00 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00101 0.00289 0.00293 0.00362 0.00548 Eigenvalues --- 0.00727 0.01004 0.01316 0.01530 0.01595 Eigenvalues --- 0.01831 0.01841 0.02049 0.02118 0.02129 Eigenvalues --- 0.02174 0.02187 0.02200 0.02217 0.02222 Eigenvalues --- 0.02231 0.02237 0.02246 0.02266 0.02277 Eigenvalues --- 0.02299 0.02311 0.02314 0.02330 0.02519 Eigenvalues --- 0.02534 0.02728 0.02930 0.02975 0.03926 Eigenvalues --- 0.04935 0.05054 0.05404 0.05587 0.05688 Eigenvalues --- 0.05732 0.05875 0.06382 0.06695 0.07333 Eigenvalues --- 0.07544 0.08203 0.08504 0.09378 0.12444 Eigenvalues --- 0.14520 0.14877 0.15387 0.15986 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16011 0.16021 Eigenvalues --- 0.16057 0.16095 0.16175 0.16753 0.17028 Eigenvalues --- 0.17815 0.19194 0.20738 0.21890 0.22102 Eigenvalues --- 0.22676 0.22946 0.23159 0.23909 0.24104 Eigenvalues --- 0.24173 0.24592 0.24868 0.24961 0.25045 Eigenvalues --- 0.25181 0.25884 0.26263 0.26795 0.27366 Eigenvalues --- 0.27834 0.28711 0.29620 0.29944 0.31580 Eigenvalues --- 0.32487 0.32641 0.34119 0.34571 0.34671 Eigenvalues --- 0.34770 0.34808 0.34989 0.34998 0.35168 Eigenvalues --- 0.35516 0.35541 0.35615 0.35632 0.35667 Eigenvalues --- 0.35706 0.35757 0.35840 0.36014 0.36227 Eigenvalues --- 0.36394 0.40836 0.42271 0.42817 0.43037 Eigenvalues --- 0.43244 0.43352 0.44987 0.46153 0.46476 Eigenvalues --- 0.46858 0.47109 0.47598 0.48065 0.48217 Eigenvalues --- 0.48420 0.49551 0.49874 0.50630 0.52345 Eigenvalues --- 0.52974 0.53807 0.55452 0.56434 0.61568 Eigenvalues --- 0.63355 0.67058 1.30098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-5.77321926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48475 0.51525 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 0.00000 0.00000 2.53261 R10 2.44601 0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 -0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 -0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 0.00000 0.00000 -0.00000 0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 0.00000 2.61335 R37 2.04674 0.00000 0.00000 -0.00000 0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 -0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 -0.00000 0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 -0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R50 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0.00000 0.00000 -3.06352 D43 1.13364 -0.00000 0.00000 0.00000 0.00000 1.13364 D44 -0.96829 0.00000 0.00000 0.00000 0.00000 -0.96829 D45 -0.95310 0.00000 0.00000 0.00000 0.00000 -0.95309 D46 -3.03913 0.00000 0.00000 0.00000 0.00000 -3.03912 D47 1.14213 0.00000 0.00000 0.00000 0.00000 1.14213 D48 -3.09323 -0.00000 -0.00000 0.00000 0.00000 -3.09323 D49 0.05334 -0.00000 0.00000 0.00000 0.00000 0.05334 D50 1.13171 -0.00000 0.00000 0.00000 0.00000 1.13171 D51 -2.00490 -0.00000 0.00000 0.00000 0.00000 -2.00490 D52 -0.98601 0.00000 0.00000 0.00000 0.00000 -0.98601 D53 2.16056 0.00000 0.00000 0.00000 0.00000 2.16056 D54 1.12515 -0.00000 0.00000 -0.00000 -0.00000 1.12514 D55 -0.97777 -0.00000 0.00000 -0.00000 -0.00000 -0.97777 D56 -3.06705 -0.00000 0.00000 -0.00000 -0.00000 -3.06705 D57 -1.07359 0.00000 -0.00000 -0.00000 -0.00000 -1.07359 D58 3.10669 0.00000 -0.00000 -0.00000 -0.00000 3.10669 D59 1.01741 0.00000 -0.00000 -0.00000 -0.00000 1.01741 D60 -3.11878 -0.00000 0.00000 -0.00000 -0.00000 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0.00262 D79 0.00162 -0.00000 0.00000 -0.00000 0.00000 0.00162 D80 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D81 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D82 -3.14096 -0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13258 0.00000 -0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 0.00000 -0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D86 -3.13368 -0.00000 -0.00000 0.00000 -0.00000 -3.13368 D87 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D88 0.00276 -0.00000 -0.00000 0.00000 0.00000 0.00276 D89 -3.03088 -0.00000 -0.00000 0.00000 -0.00000 -3.03088 D90 0.11143 -0.00000 -0.00000 0.00000 -0.00000 0.11142 D91 0.11607 -0.00000 -0.00000 0.00000 -0.00000 0.11606 D92 -3.02481 -0.00000 -0.00000 0.00000 -0.00000 -3.02481 D93 -3.14149 0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D94 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00160 D95 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D96 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D98 -0.00211 0.00000 -0.00000 0.00000 -0.00000 -0.00211 D99 -0.00176 0.00000 -0.00000 0.00000 0.00000 -0.00176 D100 3.13832 0.00000 -0.00000 0.00000 -0.00000 3.13832 D101 -3.13574 0.00000 -0.00000 -0.00000 -0.00000 -3.13575 D102 0.01327 -0.00000 -0.00000 -0.00000 -0.00000 0.01327 D103 0.00514 0.00000 -0.00000 -0.00000 -0.00000 0.00514 D104 -3.12903 -0.00000 -0.00000 -0.00000 -0.00000 -3.12903 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D107 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D108 3.13929 -0.00000 0.00000 -0.00000 0.00000 3.13929 D109 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00279 D110 -3.14075 -0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13149 -0.00000 0.00000 -0.00000 -0.00000 3.13149 D112 -0.00647 0.00000 0.00000 -0.00000 0.00000 -0.00647 D113 0.00067 -0.00000 -0.00000 -0.00000 -0.00000 0.00067 D114 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 -0.00000 0.00000 0.00000 3.14047 D116 0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 3.13727 0.00000 -0.00000 0.00000 -0.00000 3.13727 D120 -0.00292 0.00000 -0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.677574D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747306 -1.743851 2.565072 2 9 0 -3.543915 -1.092354 1.743325 3 9 0 -7.012267 -1.094047 -1.394632 4 8 0 -0.864934 0.257801 -1.278717 5 7 0 -2.114321 2.041056 0.697238 6 7 0 1.541049 -1.028292 0.241969 7 7 0 -1.823925 2.732765 -0.429259 8 7 0 -3.466192 3.759440 0.714426 9 7 0 8.629788 0.991857 -1.645789 10 6 0 -1.554002 -0.222514 -0.148059 11 6 0 -0.891259 -1.574436 0.258642 12 6 0 -1.417094 0.803486 1.000055 13 6 0 -3.033841 -0.459033 -0.479760 14 6 0 -0.807076 -2.534117 -0.932181 15 6 0 0.474434 -1.400008 0.874079 16 6 0 -3.958614 -0.880192 0.471258 17 6 0 -3.520151 -0.263920 -1.771320 18 6 0 2.646797 -0.984824 1.067101 19 6 0 -5.295201 -1.101225 0.199467 20 6 0 -4.854834 -0.472631 -2.096973 21 6 0 -3.095958 2.667849 1.360301 22 6 0 2.403130 -1.339590 2.362632 23 6 0 -5.719291 -0.887644 -1.100497 24 6 0 3.942749 -0.568977 0.499852 25 6 0 -2.662278 3.750469 -0.374573 26 6 0 5.123752 -0.629224 1.248008 27 6 0 4.000735 -0.101108 -0.816896 28 6 0 6.329863 -0.228423 0.701835 29 6 0 5.202441 0.301335 -1.373839 30 6 0 6.374291 0.240267 -0.615001 31 6 0 7.622229 0.656001 -1.185719 32 1 0 -1.536915 -2.014337 1.022467 33 1 0 -0.359588 1.030085 1.142980 34 1 0 -1.830285 0.414720 1.928975 35 1 0 -0.148698 -2.126473 -1.698739 36 1 0 -1.794602 -2.698548 -1.367313 37 1 0 -0.410382 -3.498526 -0.607838 38 1 0 -1.055010 1.212084 -1.357879 39 1 0 -2.820811 0.052989 -2.534429 40 1 0 -5.976135 -1.427324 0.975010 41 1 0 -5.224468 -0.319223 -3.103414 42 1 0 -3.498437 2.302333 2.294154 43 1 0 3.089278 -1.380432 3.194722 44 1 0 -2.688771 4.508195 -1.144629 45 1 0 5.108305 -0.998809 2.266713 46 1 0 3.087332 -0.056580 -1.396329 47 1 0 7.239460 -0.279472 1.288818 48 1 0 5.237912 0.664223 -2.394532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417498 0.000000 3 F 8.735701 4.677205 0.000000 4 O 4.623920 4.258238 6.295287 0.000000 5 N 5.099337 3.599485 6.180183 2.940301 0.000000 6 N 2.557119 5.302360 8.708732 3.123343 4.794778 7 N 5.968026 4.723349 6.518845 2.786878 1.353436 8 N 7.173888 4.960300 6.370174 4.795898 2.186479 9 N 9.346067 12.807383 15.782521 9.530127 11.046559 10 C 3.869310 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077868 6.358524 2.391915 3.841879 12 C 3.690912 2.944491 6.375039 2.407375 1.452379 13 C 5.021836 2.367145 4.131357 2.419988 2.912265 14 C 3.907864 4.089902 6.386867 2.813937 5.029524 15 C 1.747038 4.122787 7.828880 3.029318 4.309739 16 C 5.222609 1.354674 3.584979 3.732063 3.462105 17 C 6.261444 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228463 9.968429 4.402184 5.653405 19 C 6.520808 2.334647 2.342973 4.864077 4.498856 20 C 7.398286 4.104931 2.352436 4.137920 4.651521 21 C 5.973713 3.806114 6.089253 4.213101 1.340199 22 C 1.716439 5.984314 10.140367 5.146972 5.882999 23 C 7.482403 3.586292 1.341978 4.990850 4.980456 24 C 3.982000 7.607252 11.130012 5.192368 6.598434 25 C 7.103121 5.358704 6.590316 4.030713 2.090724 26 C 4.704289 8.694152 12.429102 6.560145 7.734562 27 C 4.972033 8.028639 11.072756 4.900696 6.653975 28 C 6.077263 9.966071 13.533548 7.478242 8.743844 29 C 6.288564 9.389240 12.294170 6.068276 7.800705 30 C 6.761105 10.281458 13.475465 7.269608 8.776181 31 C 8.190988 11.675564 14.740244 8.497008 10.013207 32 H 2.769559 2.323303 6.055476 3.302971 4.109183 33 H 3.307912 3.873642 7.430313 2.591605 2.073605 34 H 3.421699 2.289599 6.338429 3.353478 2.059811 35 H 4.373706 4.944158 6.947443 2.524712 5.193523 36 H 4.778744 3.913569 5.458865 3.100344 5.179618 37 H 3.806111 4.597461 7.070039 3.842745 5.940842 38 H 5.232154 4.595928 6.388154 0.976243 2.456185 39 H 6.478040 4.487078 4.492565 2.333284 3.859431 40 H 6.916151 2.572587 2.607652 5.834664 5.198117 41 H 8.356038 5.187761 2.591623 4.761094 5.448751 42 H 5.871230 3.439387 6.122870 4.886805 2.129362 43 H 2.452217 6.796233 11.098892 6.191224 6.709802 44 H 8.040932 6.359065 7.080977 4.627118 3.131971 45 H 4.434233 8.668541 12.661864 7.058947 7.991894 46 H 4.900541 7.409702 10.152746 3.966494 5.986677 47 H 6.776526 10.823518 14.525019 8.518339 9.655467 48 H 7.110698 9.865490 12.416046 6.217310 8.093828 6 7 8 9 10 6 N 0.000000 7 N 5.091085 0.000000 8 N 6.943922 2.249248 0.000000 9 N 7.608867 10.667277 12.631027 0.000000 10 C 3.221915 2.980873 4.500701 10.364722 0.000000 11 C 2.492924 4.460387 5.940392 10.043060 1.559592 12 C 3.560998 2.435276 3.608054 10.391140 1.545828 13 C 4.666323 3.413799 4.405510 11.811221 1.534891 14 C 3.026521 5.387668 7.027879 10.099313 2.552696 15 C 1.294373 4.905198 6.494146 8.864567 2.558479 16 C 5.506432 4.292003 4.672023 12.901717 2.568707 17 C 5.500304 3.695732 4.729617 12.215307 2.549987 18 C 1.380366 6.003908 7.746034 6.860264 4.438968 19 C 6.836771 5.210042 5.218862 14.201805 3.858688 20 C 6.832769 4.716169 5.267136 13.571416 3.841396 21 C 6.034398 2.196545 1.321286 12.220419 3.606519 22 C 2.310260 6.499748 7.947681 7.763656 4.817709 23 C 7.384750 5.360205 5.474101 14.481917 4.324253 24 C 2.458788 6.709640 8.583335 5.385936 5.545638 25 C 6.394109 1.319677 1.353617 11.693445 4.130881 26 C 3.742610 7.898507 9.660860 4.826412 6.834238 27 C 2.833888 6.489049 8.544224 4.828019 5.596176 28 C 4.876885 8.748272 10.576668 3.505720 7.929545 29 C 4.217172 7.494925 9.563709 3.506777 6.886688 30 C 5.069898 8.570751 10.535039 2.591270 7.955503 31 C 6.469613 9.701288 11.670259 1.157428 9.276408 32 H 3.324955 4.972411 6.095367 10.932458 2.140340 33 H 2.942984 2.741411 4.157405 9.412097 2.159262 34 H 4.036603 3.306757 3.916436 11.069108 2.190084 35 H 2.797784 5.294351 7.174476 9.316040 2.829231 36 H 4.062771 5.511803 6.988094 11.061850 2.770418 37 H 3.260722 6.392103 7.985263 10.147194 3.500217 38 H 3.783955 1.940628 4.073975 9.691578 1.941836 39 H 5.282364 3.550594 4.970851 11.523339 2.715781 40 H 7.563374 6.043109 5.768036 15.035092 4.718910 41 H 7.580672 5.294283 5.856870 13.992284 4.713364 42 H 6.379729 3.225871 2.149358 12.819296 4.014982 43 H 3.352576 7.361466 8.691624 7.730172 5.837380 44 H 7.103993 2.100444 2.149675 11.862781 4.965930 45 H 4.101923 8.321582 9.928370 5.627722 7.128822 46 H 2.453413 5.730280 7.871847 5.646261 4.809126 47 H 5.841962 9.704139 11.456602 3.487292 8.910266 48 H 4.845879 7.616476 9.747174 3.488951 7.208539 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531710 3.904517 3.077198 0.000000 15 C 1.508080 2.906740 3.876379 2.488181 0.000000 16 C 3.152118 3.094143 1.391767 3.825873 4.481561 17 C 3.570612 3.639055 1.393806 3.635757 4.923977 18 C 3.676831 4.440468 5.910912 4.280966 2.220089 19 C 4.429688 4.394153 2.446938 4.845314 5.816620 20 C 4.740551 4.799804 2.435483 4.689437 6.171571 21 C 4.906255 2.534604 3.628647 6.128207 5.434297 22 C 3.915983 4.587320 6.198002 4.752695 2.437069 23 C 5.062493 5.077513 2.789383 5.183538 6.521020 24 C 4.943356 5.555337 7.045888 5.336041 3.586066 25 C 5.647307 3.482068 4.227177 6.576376 6.158369 26 C 6.168681 6.700507 8.340292 6.599739 4.727588 27 C 5.221023 5.785540 7.051740 5.389608 4.120842 28 C 7.358857 7.821069 9.440779 7.676075 5.973971 29 C 6.581542 7.050232 8.319488 6.659515 5.504703 30 C 7.539536 7.976922 9.435055 7.705182 6.302076 31 C 8.918548 9.301006 10.737481 9.016336 7.717571 32 H 1.092618 2.820458 2.629914 2.150230 2.108304 33 H 2.801475 1.090914 3.464447 4.148503 2.583265 34 H 2.761979 1.088466 2.830900 4.234243 3.117335 35 H 2.165059 4.180547 3.548284 1.089608 2.745075 36 H 2.173335 4.243959 2.709039 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717122 38 H 3.225624 2.420312 2.734867 3.778454 3.760833 39 H 3.764695 3.876370 2.128195 3.649034 4.958606 40 H 5.137197 5.075627 3.422139 5.619746 6.451417 41 H 5.626338 5.709206 3.420811 5.397533 7.033209 42 H 5.096079 2.872843 3.941521 6.406552 5.613168 43 H 4.950038 5.467490 7.200235 5.791709 3.496166 44 H 6.496047 4.465614 5.023394 7.292468 6.999138 45 H 6.352832 6.887200 8.609821 6.897958 4.855219 46 H 4.568589 5.174188 6.202486 4.638969 3.713056 47 H 8.297397 8.728809 10.425969 8.646560 6.869730 48 H 7.043980 7.472062 8.564459 6.993549 6.134785 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633056 6.826974 0.000000 19 C 1.381734 2.781346 7.990098 0.000000 20 C 2.750478 1.389601 8.157707 2.421299 0.000000 21 C 3.758081 4.310715 6.812285 4.515543 4.990892 22 C 6.652829 7.302868 1.365150 8.000025 8.562578 23 C 2.360180 2.382279 8.642878 1.383971 1.382926 24 C 7.907542 7.806802 1.474515 9.258144 9.173345 25 C 4.882513 4.336146 7.258629 5.549841 5.060488 26 C 9.118975 9.163342 2.508881 10.482213 10.525474 27 C 8.100466 7.582952 2.482649 9.404661 8.955319 28 C 10.311680 10.155813 3.777637 11.668602 11.532148 29 C 9.419412 8.749921 3.760812 10.707145 10.112899 30 C 10.450086 9.974530 4.269019 11.774548 11.348908 31 C 11.799211 11.195615 5.702844 13.109789 12.561103 32 H 2.730337 3.847393 4.308751 3.954215 4.807947 33 H 4.129571 4.489627 3.619940 5.458294 5.741315 34 H 2.886437 4.124122 4.769257 4.158717 5.113076 35 H 4.558241 3.852410 4.094877 5.580395 5.004149 36 H 3.371900 3.011338 5.346891 4.154567 3.853847 37 H 4.539831 4.635410 4.297727 5.500931 5.579133 38 H 4.019238 2.902833 4.940678 5.075031 4.221752 39 H 3.346577 1.082517 6.628937 3.863807 2.145902 40 H 2.150235 3.863638 8.634769 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696374 4.807723 7.076366 4.381812 5.368634 43 H 7.572336 8.342225 2.208861 8.907805 9.588277 44 H 5.767002 4.884365 7.970778 6.329745 5.514292 45 H 9.243742 9.554896 2.738301 10.607400 10.889572 46 H 7.335637 6.621362 2.669119 8.596784 7.983859 47 H 11.243938 11.186327 4.651800 12.608715 12.560767 48 H 9.755719 8.829128 4.627757 10.990546 10.160930 21 22 23 24 25 21 C 0.000000 22 C 6.877806 0.000000 23 C 5.057562 8.841450 0.000000 24 C 7.794923 2.536577 9.798861 0.000000 25 C 2.090439 7.685008 5.602176 7.940315 0.000000 26 C 8.857028 3.024696 11.097470 1.399334 9.079468 27 C 7.922775 3.767702 9.755920 1.398602 7.708828 28 C 9.882716 4.405924 12.201028 2.419729 9.891857 29 C 9.052036 4.948736 10.989659 2.419707 8.645742 30 C 9.973996 5.208873 12.155764 2.794667 9.697365 31 C 11.198629 6.619076 13.430795 4.228509 10.770550 32 H 4.946475 4.216074 4.823762 5.691126 6.037479 33 H 3.196439 3.838688 6.118602 4.634730 3.873736 34 H 2.646112 4.602985 5.098844 6.028099 4.138329 35 H 6.405435 4.860632 5.737952 4.898932 6.527629 36 H 6.158866 5.777561 4.330560 6.398326 6.582417 37 H 7.007858 4.626072 5.936660 5.362741 7.594298 38 H 3.697733 5.684362 5.121583 5.621471 3.161266 39 H 4.699162 7.294521 3.367809 7.439049 4.285028 40 H 5.021385 8.493837 2.159851 9.967286 6.293851 41 H 5.777362 9.439230 2.140006 9.853110 5.529356 42 H 1.080589 6.935185 5.160600 8.175280 3.149344 43 H 7.616484 1.079278 9.812371 2.940952 8.493904 44 H 3.134861 8.510284 6.188786 8.512289 1.080665 45 H 9.031938 2.728242 11.339634 2.159879 9.482299 46 H 7.297575 4.030389 8.850694 2.142380 6.971056 47 H 10.747683 5.066263 13.191207 3.402144 10.819044 48 H 9.357707 5.889130 11.141952 3.402305 8.718838 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806900 6.140788 8.073320 7.518214 8.387593 33 H 5.729865 4.912548 6.821086 6.148303 7.004244 34 H 7.064855 6.465809 8.276928 7.770501 8.591700 35 H 6.222845 4.700802 7.164992 5.885108 7.023199 36 H 7.680210 6.374605 8.740127 7.613012 8.713978 37 H 6.504129 5.571724 7.605243 6.821252 7.746638 38 H 6.954003 5.251446 7.800887 6.323402 7.529329 39 H 8.825436 7.036132 9.710172 8.110562 9.395167 40 H 11.131890 10.222901 12.367278 11.552745 12.563519 41 H 11.230166 9.506845 12.165144 10.587585 11.875876 42 H 9.166820 8.467157 10.273057 9.652122 10.496955 43 H 2.914291 4.308191 4.247706 5.307122 5.285070 44 H 9.651596 8.130349 10.352814 8.945471 10.031690 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386362 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322991 3.266364 0.000000 34 H 9.955378 2.609242 1.777474 0.000000 35 H 8.269985 3.056907 4.252493 4.737690 0.000000 36 H 9.998134 2.499119 4.718426 4.534228 1.773728 37 H 9.061836 2.475840 4.855539 4.874940 1.772307 38 H 8.696743 4.038326 2.602121 3.469907 3.476139 39 H 10.547024 4.309726 4.531630 4.586280 3.548045 40 H 13.925677 4.478114 6.132917 4.635864 6.449555 41 H 13.025599 5.787431 6.596935 6.114252 5.568008 42 H 11.768141 4.909012 3.577176 2.545421 6.839464 43 H 6.624422 5.149970 4.681337 5.387652 5.914983 44 H 11.007171 6.968968 4.770272 5.190432 7.125857 45 H 4.580119 6.836549 5.939448 7.089159 6.680757 46 H 4.595369 5.573783 4.417034 5.955059 3.853284 47 H 2.673005 8.950166 7.712441 9.118771 8.180574 48 H 2.673249 8.046667 6.631731 8.289413 6.106364 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979966 4.813310 0.000000 39 H 3.160098 4.704804 2.417813 0.000000 40 H 4.958599 6.145965 6.051968 4.946065 0.000000 41 H 4.520975 6.285801 4.772439 2.497970 4.292602 42 H 6.427924 7.183843 4.527287 5.369724 4.667918 43 H 6.811892 5.585105 6.680003 8.355059 9.333329 44 H 7.265417 8.341870 3.684970 4.668816 7.108447 45 H 7.984071 6.705784 7.484128 9.328887 11.167674 46 H 5.551047 4.970183 4.332434 6.017759 9.468296 47 H 9.722204 8.513501 8.833345 10.767395 13.269062 48 H 7.862548 7.240440 6.401224 8.083080 11.894672 41 42 43 44 45 41 H 0.000000 42 H 6.243835 0.000000 43 H 10.483847 7.600774 0.000000 44 H 5.794011 4.164927 9.321574 0.000000 45 H 11.664746 9.218151 2.254620 10.136999 0.000000 46 H 8.489355 7.909266 4.778110 7.366403 4.288357 47 H 13.215249 11.089584 4.697723 11.287746 2.452661 48 H 10.532382 10.049427 6.327480 8.897791 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747185 0.0627370 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4859500814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.89D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1626 725. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 2 cycles NFock= 2 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000569 -0.000002755 -0.000001922 2 9 0.000000389 -0.000002018 -0.000000385 3 9 -0.000000237 0.000001196 0.000000331 4 8 -0.000000269 0.000001293 0.000000543 5 7 0.000000023 -0.000000865 0.000002721 6 7 0.000000133 -0.000000193 -0.000001273 7 7 -0.000000166 0.000000386 0.000003352 8 7 -0.000000003 -0.000000935 0.000004797 9 7 -0.000000482 0.000002076 -0.000000512 10 6 -0.000000006 0.000000062 0.000000165 11 6 0.000000093 -0.000000305 -0.000001403 12 6 0.000000179 -0.000001156 0.000001222 13 6 -0.000000079 0.000000368 0.000000189 14 6 -0.000000079 0.000000935 -0.000002452 15 6 0.000000225 -0.000000941 -0.000001491 16 6 0.000000111 -0.000000694 -0.000000031 17 6 -0.000000343 0.000001718 0.000000515 18 6 0.000000224 -0.000001040 -0.000001536 19 6 0.000000094 -0.000000433 -0.000000028 20 6 -0.000000407 0.000002017 0.000000570 21 6 0.000000150 -0.000001597 0.000003550 22 6 0.000000554 -0.000002453 -0.000001813 23 6 -0.000000177 0.000000926 0.000000269 24 6 0.000000146 -0.000000400 -0.000001296 25 6 -0.000000219 0.000000277 0.000004624 26 6 0.000000219 -0.000001157 -0.000001617 27 6 -0.000000183 0.000000976 -0.000000748 28 6 0.000000122 -0.000000575 -0.000001226 29 6 -0.000000437 0.000001658 -0.000000704 30 6 -0.000000248 0.000000863 -0.000000869 31 6 0.000000106 0.000001644 -0.000000886 32 1 0.000000288 -0.000001175 -0.000001748 33 1 0.000000184 -0.000001252 0.000001271 34 1 0.000000362 -0.000002152 0.000000895 35 1 -0.000000251 0.000001783 -0.000002143 36 1 -0.000000160 0.000001365 -0.000002425 37 1 0.000000019 0.000000608 -0.000003551 38 1 -0.000000307 0.000001392 0.000001598 39 1 -0.000000499 0.000002561 0.000000717 40 1 0.000000249 -0.000001297 -0.000000240 41 1 -0.000000604 0.000003080 0.000000791 42 1 0.000000364 -0.000002608 0.000003228 43 1 0.000000687 -0.000003304 -0.000001996 44 1 -0.000000398 0.000001096 0.000005430 45 1 0.000000500 -0.000002226 -0.000001997 46 1 -0.000000257 0.000001587 -0.000000581 47 1 0.000000300 -0.000001088 -0.000001647 48 1 -0.000000478 0.000002754 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005430 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000034 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 115 DE= -1.27D-11 DEPred=-2.68D-12 R= 4.76D+00 Trust test= 4.76D+00 RLast= 8.75D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00131 0.00259 0.00306 0.00414 0.00548 Eigenvalues --- 0.00680 0.01007 0.01262 0.01536 0.01589 Eigenvalues --- 0.01806 0.01842 0.02050 0.02118 0.02134 Eigenvalues --- 0.02174 0.02187 0.02203 0.02218 0.02222 Eigenvalues --- 0.02230 0.02237 0.02250 0.02267 0.02279 Eigenvalues --- 0.02295 0.02307 0.02313 0.02331 0.02513 Eigenvalues --- 0.02533 0.02678 0.02929 0.02980 0.03920 Eigenvalues --- 0.04931 0.05052 0.05402 0.05585 0.05683 Eigenvalues --- 0.05731 0.05894 0.06393 0.06682 0.07291 Eigenvalues --- 0.07522 0.08193 0.08470 0.09363 0.12505 Eigenvalues --- 0.14312 0.14868 0.15288 0.15986 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16020 Eigenvalues --- 0.16052 0.16093 0.16176 0.16685 0.17011 Eigenvalues --- 0.17798 0.19310 0.20831 0.21847 0.22013 Eigenvalues --- 0.22613 0.22840 0.23126 0.23839 0.24078 Eigenvalues --- 0.24163 0.24581 0.24865 0.24944 0.25044 Eigenvalues --- 0.25156 0.25871 0.26242 0.26857 0.27323 Eigenvalues --- 0.27830 0.28656 0.29627 0.29944 0.31537 Eigenvalues --- 0.32385 0.32597 0.34170 0.34569 0.34663 Eigenvalues --- 0.34735 0.34805 0.34933 0.35013 0.35138 Eigenvalues --- 0.35515 0.35543 0.35613 0.35632 0.35665 Eigenvalues --- 0.35698 0.35742 0.35837 0.36015 0.36222 Eigenvalues --- 0.36405 0.40758 0.42249 0.42708 0.42983 Eigenvalues --- 0.43117 0.43293 0.44817 0.45892 0.46450 Eigenvalues --- 0.46854 0.47110 0.47606 0.48066 0.48208 Eigenvalues --- 0.48454 0.49548 0.49701 0.50628 0.52352 Eigenvalues --- 0.52955 0.53771 0.55414 0.56430 0.61617 Eigenvalues --- 0.63241 0.67095 1.30121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.74722245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31104233D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 -0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 -0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 -0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87554 A24 1.89761 0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94246 -0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 0.00000 0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 -0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 -0.00000 0.00000 0.00000 0.00000 2.07788 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.009395D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747306 -1.743879 2.565066 2 9 0 -3.543912 -1.092354 1.743328 3 9 0 -7.012275 -1.094025 -1.394618 4 8 0 -0.864933 0.257787 -1.278722 5 7 0 -2.114305 2.041052 0.697232 6 7 0 1.541045 -1.028300 0.241968 7 7 0 -1.823900 2.732760 -0.429264 8 7 0 -3.466167 3.759443 0.714414 9 7 0 8.629772 0.991900 -1.645779 10 6 0 -1.554001 -0.222523 -0.148062 11 6 0 -0.891262 -1.574447 0.258640 12 6 0 -1.417086 0.803478 1.000050 13 6 0 -3.033842 -0.459035 -0.479759 14 6 0 -0.807082 -2.534129 -0.932183 15 6 0 0.474432 -1.400023 0.874076 16 6 0 -3.958614 -0.880189 0.471262 17 6 0 -3.520154 -0.263919 -1.771317 18 6 0 2.646793 -0.984836 1.067099 19 6 0 -5.295203 -1.101215 0.199475 20 6 0 -4.854840 -0.472622 -2.096966 21 6 0 -3.095942 2.667850 1.360290 22 6 0 2.403129 -1.339613 2.362628 23 6 0 -5.719296 -0.887630 -1.100487 24 6 0 3.942744 -0.568979 0.499852 25 6 0 -2.662248 3.750468 -0.374582 26 6 0 5.123745 -0.629210 1.248013 27 6 0 4.000729 -0.101115 -0.816897 28 6 0 6.329854 -0.228398 0.701843 29 6 0 5.202432 0.301338 -1.373838 30 6 0 6.374280 0.240287 -0.614996 31 6 0 7.622216 0.656033 -1.185711 32 1 0 -1.536920 -2.014346 1.022465 33 1 0 -0.359579 1.030072 1.142975 34 1 0 -1.830280 0.414716 1.928971 35 1 0 -0.148703 -2.126488 -1.698740 36 1 0 -1.794609 -2.698557 -1.367315 37 1 0 -0.410392 -3.498539 -0.607838 38 1 0 -1.055000 1.212072 -1.357883 39 1 0 -2.820815 0.052986 -2.534428 40 1 0 -5.976137 -1.427309 0.975021 41 1 0 -5.224477 -0.319212 -3.103405 42 1 0 -3.498428 2.302335 2.294140 43 1 0 3.089278 -1.380461 3.194717 44 1 0 -2.688733 4.508196 -1.144637 45 1 0 5.108299 -0.998789 2.266720 46 1 0 3.087327 -0.056599 -1.396333 47 1 0 7.239449 -0.279434 1.288829 48 1 0 5.237903 0.664222 -2.394532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417498 0.000000 3 F 8.735703 4.677205 0.000000 4 O 4.623926 4.258239 6.295287 0.000000 5 N 5.099346 3.599490 6.180182 2.940299 0.000000 6 N 2.557119 5.302355 8.708732 3.123340 4.794765 7 N 5.968032 4.723357 6.518852 2.786878 1.353436 8 N 7.173898 4.960306 6.370169 4.795895 2.186479 9 N 9.346068 12.807371 15.782516 9.530114 11.046521 10 C 3.869315 2.879880 5.666231 1.408512 2.480370 11 C 2.834292 3.077867 6.358527 2.391915 3.841879 12 C 3.690920 2.944492 6.375037 2.407375 1.452379 13 C 5.021838 2.367145 4.131357 2.419988 2.912266 14 C 3.907859 4.089904 6.386874 2.813935 5.029524 15 C 1.747038 4.122784 7.828882 3.029319 4.309737 16 C 5.222610 1.354674 3.584979 3.732064 3.462107 17 C 6.261447 3.611038 3.609139 2.750459 3.658284 18 C 2.535371 6.228458 9.968429 4.402183 5.653394 19 C 6.520809 2.334647 2.342973 4.864077 4.498856 20 C 7.398289 4.104931 2.352436 4.137920 4.651519 21 C 5.973725 3.806117 6.089243 4.213098 1.340199 22 C 1.716439 5.984310 10.140367 5.146975 5.882997 23 C 7.482405 3.586292 1.341979 4.990850 4.980455 24 C 3.982000 7.607245 11.130010 5.192363 6.598414 25 C 7.103129 5.358712 6.590321 4.030711 2.090724 26 C 4.704289 8.694143 12.429100 6.560139 7.734535 27 C 4.972033 8.028631 11.072754 4.900690 6.653954 28 C 6.077263 9.966061 13.533545 7.478233 8.743812 29 C 6.288564 9.389230 12.294167 6.068267 7.800679 30 C 6.761106 10.281448 13.475461 7.269598 8.776149 31 C 8.190989 11.675553 14.740240 8.496996 10.013171 32 H 2.769558 2.323302 6.055477 3.302971 4.109185 33 H 3.307921 3.873641 7.430312 2.591607 2.073604 34 H 3.421710 2.289598 6.338424 3.353478 2.059811 35 H 4.373701 4.944159 6.947452 2.524711 5.193521 36 H 4.778740 3.913572 5.458874 3.100341 5.179619 37 H 3.806103 4.597462 7.070047 3.842743 5.940841 38 H 5.232158 4.595930 6.388157 0.976243 2.456183 39 H 6.478043 4.487078 4.492565 2.333284 3.859428 40 H 6.916150 2.572587 2.607652 5.834664 5.198118 41 H 8.356041 5.187761 2.591623 4.761094 5.448748 42 H 5.871244 3.439386 6.122852 4.886801 2.129362 43 H 2.452216 6.796230 11.098892 6.191227 6.709803 44 H 8.040939 6.359074 7.080987 4.627116 3.131971 45 H 4.434234 8.668532 12.661863 7.058941 7.991867 46 H 4.900540 7.409696 10.152745 3.966489 5.986663 47 H 6.776526 10.823507 14.525016 8.518330 9.655432 48 H 7.110698 9.865481 12.416043 6.217301 8.093802 6 7 8 9 10 6 N 0.000000 7 N 5.091069 0.000000 8 N 6.943908 2.249249 0.000000 9 N 7.608867 10.667228 12.630976 0.000000 10 C 3.221910 2.980876 4.500699 10.364710 0.000000 11 C 2.492925 4.460388 5.940391 10.043059 1.559592 12 C 3.560988 2.435276 3.608054 10.391115 1.545828 13 C 4.666320 3.413806 4.405509 11.811211 1.534891 14 C 3.026525 5.387668 7.027878 10.099323 2.552696 15 C 1.294373 4.905194 6.494144 8.864567 2.558479 16 C 5.506429 4.292011 4.672025 12.901707 2.568707 17 C 5.500303 3.695738 4.729611 12.215300 2.549987 18 C 1.380366 6.003892 7.746021 6.860264 4.438965 19 C 6.836769 5.210050 5.218863 14.201796 3.858688 20 C 6.832770 4.716175 5.267129 13.571410 3.841396 21 C 6.034386 2.196545 1.321286 12.220378 3.606517 22 C 2.310260 6.499743 7.947680 7.763656 4.817710 23 C 7.384750 5.360213 5.474098 14.481910 4.324253 24 C 2.458788 6.709614 8.583311 5.385936 5.545631 25 C 6.394093 1.319677 1.353617 11.693389 4.130881 26 C 3.742611 7.898472 9.660827 4.826412 6.834230 27 C 2.833887 6.489022 8.544200 4.828019 5.596168 28 C 4.876886 8.748231 10.576628 3.505721 7.929535 29 C 4.217170 7.494890 9.563676 3.506777 6.886679 30 C 5.069898 8.570710 10.534998 2.591270 7.955492 31 C 6.469613 9.701242 11.670212 1.157428 9.276396 32 H 3.324955 4.972413 6.095369 10.932459 2.140340 33 H 2.942971 2.741409 4.157406 9.412068 2.159262 34 H 4.036595 3.306757 3.916436 11.069086 2.190084 35 H 2.797787 5.294350 7.174473 9.316049 2.829231 36 H 4.062774 5.511806 6.988094 11.061859 2.770418 37 H 3.260730 6.392103 7.985262 10.147213 3.500217 38 H 3.783945 1.940627 4.073971 9.691551 1.941837 39 H 5.282365 3.550598 4.970843 11.523333 2.715781 40 H 7.563372 6.043117 5.768037 15.035083 4.718910 41 H 7.580673 5.294288 5.856861 13.992280 4.713364 42 H 6.379720 3.225871 2.149358 12.819261 4.014979 43 H 3.352576 7.361463 8.691626 7.730173 5.837381 44 H 7.103976 2.100444 2.149676 11.862716 4.965932 45 H 4.101925 8.321548 9.928337 5.627723 7.128814 46 H 2.453411 5.730261 7.871830 5.646261 4.809120 47 H 5.841963 9.704094 11.456557 3.487293 8.910256 48 H 4.845877 7.616441 9.747141 3.488951 7.208529 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077200 0.000000 15 C 1.508080 2.906738 3.876379 2.488181 0.000000 16 C 3.152118 3.094143 1.391767 3.825876 4.481561 17 C 3.570614 3.639054 1.393805 3.635761 4.923978 18 C 3.676831 4.440459 5.910910 4.280969 2.220089 19 C 4.429689 4.394152 2.446938 4.845320 5.816619 20 C 4.740553 4.799802 2.435483 4.689443 6.171573 21 C 4.906254 2.534604 3.628643 6.128205 5.434296 22 C 3.915983 4.587319 6.198002 4.752694 2.437069 23 C 5.062495 5.077511 2.789383 5.183544 6.521021 24 C 4.943356 5.555322 7.045884 5.336046 3.586066 25 C 5.647307 3.482067 4.227182 6.576376 6.158366 26 C 6.168682 6.700488 8.340286 6.599748 4.727588 27 C 5.221021 5.785525 7.051734 5.389610 4.120840 28 C 7.358858 7.821046 9.440772 7.676085 5.973971 29 C 6.581540 7.050213 8.319481 6.659519 5.504702 30 C 7.539536 7.976900 9.435047 7.705190 6.302076 31 C 8.918548 9.300982 10.737473 9.016345 7.717571 32 H 1.092618 2.820460 2.629913 2.150230 2.108304 33 H 2.801474 1.090914 3.464447 4.148502 2.583262 34 H 2.761979 1.088466 2.830897 4.234244 3.117335 35 H 2.165059 4.180546 3.548287 1.089608 2.745074 36 H 2.173335 4.243959 2.709042 1.091597 3.443627 37 H 2.164290 4.701711 4.017148 1.092084 2.717122 38 H 3.225623 2.420311 2.734871 3.778453 3.760830 39 H 3.764696 3.876368 2.128195 3.649037 4.958607 40 H 5.137198 5.075626 3.422139 5.619751 6.451416 41 H 5.626340 5.709204 3.420811 5.397540 7.033212 42 H 5.096078 2.872843 3.941513 6.406550 5.613168 43 H 4.950038 5.467491 7.200235 5.791707 3.496166 44 H 6.496047 4.465614 5.023400 7.292468 6.999133 45 H 6.352834 6.887181 8.609816 6.897969 4.855221 46 H 4.568586 5.174178 6.202482 4.638967 3.713054 47 H 8.297398 8.728785 10.425961 8.646572 6.869731 48 H 7.043978 7.472045 8.564451 6.993551 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633052 6.826974 0.000000 19 C 1.381734 2.781346 7.990095 0.000000 20 C 2.750478 1.389601 8.157707 2.421299 0.000000 21 C 3.758079 4.310707 6.812275 4.515538 4.990882 22 C 6.652827 7.302870 1.365150 8.000024 8.562580 23 C 2.360180 2.382279 8.642878 1.383971 1.382926 24 C 7.907536 7.806800 1.474515 9.258140 9.173344 25 C 4.882520 4.336148 7.258613 5.549849 5.060490 26 C 9.118968 9.163339 2.508882 10.482208 10.525472 27 C 8.100460 7.582948 2.482649 9.404656 8.955317 28 C 10.311672 10.155808 3.777637 11.668596 11.532144 29 C 9.419404 8.749916 3.760812 10.707139 10.112896 30 C 10.450078 9.974524 4.269019 11.774541 11.348904 31 C 11.799202 11.195609 5.702844 13.109781 12.561098 32 H 2.730337 3.847393 4.308751 3.954215 4.807948 33 H 4.129571 4.489627 3.619928 5.458293 5.741314 34 H 2.886434 4.124118 4.769250 4.158713 5.113072 35 H 4.558245 3.852417 4.094879 5.580401 5.004157 36 H 3.371905 3.011343 5.346893 4.154575 3.853854 37 H 4.539834 4.635414 4.297733 5.500936 5.579139 38 H 4.019242 2.902837 4.940670 5.075035 4.221756 39 H 3.346577 1.082517 6.628937 3.863807 2.145903 40 H 2.150235 3.863638 8.634766 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696365 4.807710 7.076360 4.381800 5.368618 43 H 7.572335 8.342227 2.208861 8.907804 9.588279 44 H 5.767011 4.884370 7.970760 6.329755 5.514299 45 H 9.243736 9.554893 2.738301 10.607396 10.889571 46 H 7.335633 6.621360 2.669118 8.596781 7.983858 47 H 11.243929 11.186322 4.651800 12.608708 12.560763 48 H 9.755712 8.829123 4.627757 10.990539 10.160926 21 22 23 24 25 21 C 0.000000 22 C 6.877807 0.000000 23 C 5.057553 8.841450 0.000000 24 C 7.794903 2.536577 9.798859 0.000000 25 C 2.090439 7.685004 5.602181 7.940288 0.000000 26 C 8.857001 3.024696 11.097467 1.399334 9.079431 27 C 7.922756 3.767702 9.755917 1.398602 7.708800 28 C 9.882684 4.405925 12.201024 2.419729 9.891812 29 C 9.052009 4.948737 10.989655 2.419707 8.645704 30 C 9.973963 5.208874 12.155759 2.794667 9.697320 31 C 11.198591 6.619077 13.430789 4.228509 10.770499 32 H 4.946477 4.216074 4.823763 5.691127 6.037482 33 H 3.196440 3.838686 6.118601 4.634711 3.873735 34 H 2.646113 4.602986 5.098840 6.028087 4.138329 35 H 6.405432 4.860630 5.737960 4.898936 6.527627 36 H 6.158865 5.777560 4.330569 6.398330 6.582419 37 H 7.007857 4.626071 5.936666 5.362751 7.594298 38 H 3.697730 5.684360 5.121587 5.621456 3.161263 39 H 4.699153 7.294524 3.367809 7.439047 4.285027 40 H 5.021382 8.493835 2.159851 9.967282 6.293859 41 H 5.777350 9.439232 2.140006 9.853110 5.529357 42 H 1.080589 6.935190 5.160584 8.175265 3.149344 43 H 7.616488 1.079278 9.812371 2.940953 8.493902 44 H 3.134861 8.510278 6.188796 8.512258 1.080665 45 H 9.031912 2.728242 11.339632 2.159879 9.482263 46 H 7.297562 4.030389 8.850692 2.142379 6.971036 47 H 10.747647 5.066263 13.191202 3.402144 10.818995 48 H 9.357681 5.889131 11.141948 3.402305 8.718801 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420775 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433843 32 H 6.806903 6.140787 8.073322 7.518213 8.387594 33 H 5.729841 4.912531 6.821059 6.148282 7.004219 34 H 7.064838 6.465797 8.276909 7.770485 8.591682 35 H 6.222852 4.700804 7.165000 5.885112 7.023206 36 H 7.680218 6.374606 8.740136 7.613015 8.713985 37 H 6.504145 5.571731 7.605261 6.821263 7.746654 38 H 6.953984 5.251430 7.800865 6.323381 7.529306 39 H 8.825433 7.036129 9.710168 8.110557 9.395162 40 H 11.131885 10.222896 12.367272 11.552738 12.563512 41 H 11.230166 9.506845 12.165143 10.587583 11.875874 42 H 9.166799 8.467141 10.273030 9.652100 10.496927 43 H 2.914291 4.308192 4.247706 5.307124 5.285071 44 H 9.651555 8.130317 10.352764 8.945428 10.031639 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792688 0.000000 33 H 8.322964 3.266364 0.000000 34 H 9.955358 2.609244 1.777474 0.000000 35 H 8.269994 3.056907 4.252491 4.737689 0.000000 36 H 9.998142 2.499120 4.718425 4.534230 1.773728 37 H 9.061854 2.475840 4.855537 4.874940 1.772307 38 H 8.696718 4.038326 2.602120 3.469905 3.476138 39 H 10.547018 4.309726 4.531630 4.586277 3.548051 40 H 13.925669 4.478115 6.132915 4.635861 6.449561 41 H 13.025596 5.787431 6.596934 6.114248 5.568017 42 H 11.768109 4.909013 3.577179 2.545422 6.839461 43 H 6.624423 5.149970 4.681337 5.387654 5.914980 44 H 11.007112 6.968971 4.770270 5.190432 7.125855 45 H 4.580120 6.836553 5.939424 7.089143 6.680767 46 H 4.595369 5.573780 4.417024 5.955052 3.853282 47 H 2.673005 8.950169 7.712412 9.118750 8.180584 48 H 2.673250 8.046665 6.631712 8.289399 6.106366 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979965 4.813308 0.000000 39 H 3.160101 4.704808 2.417817 0.000000 40 H 4.958607 6.145970 6.051971 4.946065 0.000000 41 H 4.520982 6.285808 4.772443 2.497971 4.292602 42 H 6.427921 7.183842 4.527283 5.369711 4.667907 43 H 6.811891 5.585103 6.680002 8.355062 9.333326 44 H 7.265420 8.341870 3.684968 4.668817 7.108459 45 H 7.984081 6.705803 7.484110 9.328885 11.167669 46 H 5.551043 4.970183 4.332422 6.017758 9.468292 47 H 9.722215 8.513522 8.833321 10.767391 13.269054 48 H 7.862549 7.240448 6.401203 8.083075 11.894666 41 42 43 44 45 41 H 0.000000 42 H 6.243817 0.000000 43 H 10.483849 7.600782 0.000000 44 H 5.794017 4.164927 9.321570 0.000000 45 H 11.664747 9.218130 2.254617 10.136959 0.000000 46 H 8.489355 7.909256 4.778112 7.366381 4.288357 47 H 13.215247 11.089553 4.697722 11.287691 2.452661 48 H 10.532380 10.049405 6.327481 8.897749 4.950725 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747182 0.0627372 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4865155304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2124. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3159 599. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000620 -0.000002686 -0.000001876 2 9 0.000000387 -0.000002041 -0.000000318 3 9 -0.000000261 0.000001168 0.000000292 4 8 -0.000000249 0.000001341 0.000000546 5 7 0.000000081 -0.000000830 0.000002743 6 7 0.000000103 -0.000000163 -0.000001366 7 7 -0.000000259 0.000000291 0.000003438 8 7 0.000000003 -0.000000981 0.000004820 9 7 -0.000000317 0.000002052 -0.000000590 10 6 -0.000000077 0.000000061 0.000000122 11 6 0.000000110 -0.000000399 -0.000001478 12 6 0.000000143 -0.000001128 0.000001294 13 6 -0.000000171 0.000000331 0.000000245 14 6 -0.000000117 0.000000947 -0.000002443 15 6 0.000000156 -0.000000969 -0.000001450 16 6 0.000000174 -0.000000627 -0.000000288 17 6 -0.000000249 0.000001727 0.000000651 18 6 0.000000348 -0.000001138 -0.000001326 19 6 0.000000163 -0.000000460 0.000000037 20 6 -0.000000365 0.000002043 0.000000492 21 6 0.000000204 -0.000001602 0.000003505 22 6 0.000000482 -0.000002385 -0.000001867 23 6 -0.000000220 0.000000906 0.000000356 24 6 0.000000079 -0.000000385 -0.000001301 25 6 -0.000000235 0.000000390 0.000004555 26 6 0.000000298 -0.000001107 -0.000001583 27 6 -0.000000106 0.000001031 -0.000000879 28 6 0.000000182 -0.000000465 -0.000001522 29 6 -0.000000221 0.000001638 -0.000000565 30 6 -0.000000124 0.000000869 -0.000000911 31 6 -0.000000436 0.000001529 -0.000000627 32 1 0.000000307 -0.000001156 -0.000001759 33 1 0.000000180 -0.000001249 0.000001247 34 1 0.000000387 -0.000002139 0.000000902 35 1 -0.000000250 0.000001786 -0.000002147 36 1 -0.000000162 0.000001372 -0.000002420 37 1 0.000000021 0.000000603 -0.000003557 38 1 -0.000000326 0.000001350 0.000001585 39 1 -0.000000520 0.000002569 0.000000692 40 1 0.000000248 -0.000001310 -0.000000242 41 1 -0.000000614 0.000003078 0.000000763 42 1 0.000000385 -0.000002594 0.000003228 43 1 0.000000672 -0.000003312 -0.000002013 44 1 -0.000000424 0.000001092 0.000005436 45 1 0.000000495 -0.000002242 -0.000001968 46 1 -0.000000273 0.000001590 -0.000000585 47 1 0.000000253 -0.000001118 -0.000001636 48 1 -0.000000506 0.000002721 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005436 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000041 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 116 DE= -1.18D-11 DEPred=-4.01D-12 R= 2.95D+00 Trust test= 2.95D+00 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00130 0.00272 0.00302 0.00357 0.00547 Eigenvalues --- 0.00695 0.01005 0.01276 0.01530 0.01590 Eigenvalues --- 0.01835 0.01842 0.02053 0.02118 0.02130 Eigenvalues --- 0.02174 0.02187 0.02201 0.02217 0.02222 Eigenvalues --- 0.02232 0.02237 0.02248 0.02266 0.02277 Eigenvalues --- 0.02295 0.02306 0.02313 0.02330 0.02515 Eigenvalues --- 0.02534 0.02677 0.02927 0.02978 0.03929 Eigenvalues --- 0.04930 0.05061 0.05396 0.05587 0.05672 Eigenvalues --- 0.05704 0.05882 0.06397 0.06695 0.07263 Eigenvalues --- 0.07502 0.08192 0.08484 0.09365 0.12485 Eigenvalues --- 0.14413 0.14865 0.15293 0.15986 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16011 0.16020 Eigenvalues --- 0.16055 0.16094 0.16176 0.16708 0.17010 Eigenvalues --- 0.17781 0.19219 0.20787 0.21899 0.22042 Eigenvalues --- 0.22647 0.22854 0.23147 0.23858 0.24076 Eigenvalues --- 0.24162 0.24588 0.24864 0.24943 0.25045 Eigenvalues --- 0.25156 0.25877 0.26248 0.26817 0.27325 Eigenvalues --- 0.27870 0.28673 0.29629 0.29960 0.31551 Eigenvalues --- 0.32415 0.32590 0.34187 0.34571 0.34671 Eigenvalues --- 0.34765 0.34805 0.34954 0.35006 0.35135 Eigenvalues --- 0.35515 0.35540 0.35612 0.35631 0.35679 Eigenvalues --- 0.35704 0.35751 0.35837 0.36016 0.36221 Eigenvalues --- 0.36418 0.40745 0.42266 0.42737 0.42957 Eigenvalues --- 0.43154 0.43287 0.44924 0.45962 0.46476 Eigenvalues --- 0.46854 0.47113 0.47621 0.48077 0.48232 Eigenvalues --- 0.48431 0.49548 0.49800 0.50648 0.52430 Eigenvalues --- 0.52983 0.53806 0.55488 0.56431 0.61632 Eigenvalues --- 0.63308 0.67156 1.30114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.97389911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30030248D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.064875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743842 2.565066 2 9 0 -3.543914 -1.092365 1.743318 3 9 0 -7.012265 -1.094049 -1.394640 4 8 0 -0.864935 0.257817 -1.278713 5 7 0 -2.114331 2.041055 0.697255 6 7 0 1.541052 -1.028288 0.241964 7 7 0 -1.823940 2.732772 -0.429239 8 7 0 -3.466210 3.759432 0.714456 9 7 0 8.629802 0.991822 -1.645796 10 6 0 -1.554003 -0.222507 -0.148059 11 6 0 -0.891256 -1.574430 0.258633 12 6 0 -1.417098 0.803485 1.000062 13 6 0 -3.033841 -0.459029 -0.479762 14 6 0 -0.807071 -2.534104 -0.932196 15 6 0 0.474436 -1.400003 0.874072 16 6 0 -3.958613 -0.880196 0.471252 17 6 0 -3.520151 -0.263909 -1.771322 18 6 0 2.646799 -0.984819 1.067098 19 6 0 -5.295199 -1.101232 0.199459 20 6 0 -4.854834 -0.472622 -2.096976 21 6 0 -3.095969 2.667839 1.360324 22 6 0 2.403129 -1.339581 2.362629 23 6 0 -5.719289 -0.887643 -1.100503 24 6 0 3.942753 -0.568976 0.499850 25 6 0 -2.662298 3.750471 -0.374546 26 6 0 5.123746 -0.629173 1.248025 27 6 0 4.000751 -0.101165 -0.816918 28 6 0 6.329860 -0.228381 0.701851 29 6 0 5.202460 0.301268 -1.373862 30 6 0 6.374300 0.240250 -0.615005 31 6 0 7.622241 0.655974 -1.185725 32 1 0 -1.536912 -2.014338 1.022455 33 1 0 -0.359593 1.030088 1.142987 34 1 0 -1.830287 0.414712 1.928980 35 1 0 -0.148695 -2.126453 -1.698751 36 1 0 -1.794597 -2.698535 -1.367328 37 1 0 -0.410374 -3.498513 -0.607858 38 1 0 -1.055018 1.212099 -1.357871 39 1 0 -2.820812 0.053007 -2.534428 40 1 0 -5.976132 -1.427337 0.975001 41 1 0 -5.224467 -0.319209 -3.103416 42 1 0 -3.498444 2.302315 2.294175 43 1 0 3.089274 -1.380425 3.194721 44 1 0 -2.688797 4.508203 -1.144597 45 1 0 5.108291 -0.998709 2.266748 46 1 0 3.087356 -0.056675 -1.396366 47 1 0 7.239449 -0.279391 1.288850 48 1 0 5.237940 0.664110 -2.394571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417493 0.000000 3 F 8.735698 4.677205 0.000000 4 O 4.623916 4.258238 6.295287 0.000000 5 N 5.099325 3.599483 6.180183 2.940302 0.000000 6 N 2.557119 5.302363 8.708733 3.123348 4.794787 7 N 5.968018 4.723345 6.518840 2.786879 1.353436 8 N 7.173875 4.960296 6.370171 4.795900 2.186479 9 N 9.346068 12.807392 15.782528 9.530139 11.046591 10 C 3.869305 2.879879 5.666231 1.408512 2.480370 11 C 2.834293 3.077867 6.358524 2.391915 3.841879 12 C 3.690901 2.944490 6.375040 2.407375 1.452379 13 C 5.021831 2.367145 4.131357 2.419988 2.912265 14 C 3.907869 4.089901 6.386865 2.813938 5.029524 15 C 1.747039 4.122786 7.828880 3.029318 4.309740 16 C 5.222604 1.354675 3.584980 3.732063 3.462104 17 C 6.261440 3.611038 3.609139 2.750460 3.658286 18 C 2.535371 6.228464 9.968430 4.402187 5.653410 19 C 6.520804 2.334647 2.342973 4.864077 4.498854 20 C 7.398283 4.104930 2.352436 4.137920 4.651521 21 C 5.973699 3.806111 6.089253 4.213103 1.340199 22 C 1.716439 5.984311 10.140365 5.146970 5.882994 23 C 7.482399 3.586292 1.341979 4.990851 4.980455 24 C 3.982000 7.607255 11.130014 5.192374 6.598447 25 C 7.103111 5.358699 6.590310 4.030715 2.090724 26 C 4.704289 8.694147 12.429101 6.560142 7.734548 27 C 4.972035 8.028652 11.072764 4.900717 6.654026 28 C 6.077263 9.966069 13.533549 7.478242 8.743839 29 C 6.288565 9.389253 12.294179 6.068297 7.800757 30 C 6.761106 10.281464 13.475470 7.269618 8.776205 31 C 8.190989 11.675572 14.740250 8.497019 10.013235 32 H 2.769559 2.323302 6.055475 3.302971 4.109182 33 H 3.307902 3.873642 7.430313 2.591603 2.073605 34 H 3.421686 2.289601 6.338431 3.353478 2.059811 35 H 4.373711 4.944157 6.947441 2.524714 5.193524 36 H 4.778747 3.913567 5.458863 3.100346 5.179618 37 H 3.806119 4.597461 7.070038 3.842745 5.940842 38 H 5.232150 4.595926 6.388150 0.976243 2.456187 39 H 6.478037 4.487078 4.492564 2.333285 3.859433 40 H 6.916146 2.572587 2.607653 5.834664 5.198115 41 H 8.356035 5.187761 2.591623 4.761094 5.448751 42 H 5.871213 3.439385 6.122874 4.886806 2.129362 43 H 2.452216 6.796229 11.098889 6.191222 6.709797 44 H 8.040923 6.359059 7.080969 4.627119 3.131972 45 H 4.434233 8.668529 12.661861 7.058937 7.991855 46 H 4.900543 7.409724 10.152758 3.966529 5.986757 47 H 6.776526 10.823511 14.525018 8.518335 9.655447 48 H 7.110700 9.865510 12.416059 6.217339 8.093902 6 7 8 9 10 6 N 0.000000 7 N 5.091096 0.000000 8 N 6.943931 2.249248 0.000000 9 N 7.608867 10.667316 12.631071 0.000000 10 C 3.221920 2.980873 4.500701 10.364733 0.000000 11 C 2.492925 4.460388 5.940391 10.043059 1.559592 12 C 3.561005 2.435276 3.608054 10.391161 1.545828 13 C 4.666326 3.413796 4.405509 11.811231 1.534891 14 C 3.026519 5.387669 7.027879 10.099304 2.552696 15 C 1.294373 4.905199 6.494146 8.864567 2.558479 16 C 5.506435 4.291999 4.672019 12.901726 2.568706 17 C 5.500306 3.695729 4.729617 12.215317 2.549987 18 C 1.380366 6.003916 7.746040 6.860264 4.438971 19 C 6.836772 5.210037 5.218858 14.201813 3.858688 20 C 6.832771 4.716165 5.267135 13.571424 3.841395 21 C 6.034406 2.196545 1.321286 12.220454 3.606519 22 C 2.310260 6.499746 7.947675 7.763657 4.817707 23 C 7.384752 5.360201 5.474099 14.481925 4.324253 24 C 2.458788 6.709657 8.583351 5.385936 5.545643 25 C 6.394121 1.319677 1.353617 11.693491 4.130880 26 C 3.742613 7.898496 9.660843 4.826412 6.834235 27 C 2.833886 6.489108 8.544286 4.828019 5.596195 28 C 4.876887 8.748271 10.576663 3.505721 7.929545 29 C 4.217170 7.494986 9.563775 3.506777 6.886706 30 C 5.069898 8.570783 10.535072 2.591270 7.955512 31 C 6.469613 9.701324 11.670298 1.157428 9.276418 32 H 3.324954 4.972409 6.095365 10.932457 2.140339 33 H 2.942993 2.741412 4.157406 9.412119 2.159262 34 H 4.036607 3.306757 3.916435 11.069125 2.190085 35 H 2.797783 5.294353 7.174477 9.316031 2.829231 36 H 4.062770 5.511803 6.988094 11.061842 2.770418 37 H 3.260717 6.392104 7.985262 10.147177 3.500217 38 H 3.783965 1.940630 4.073977 9.691602 1.941836 39 H 5.282368 3.550594 4.970853 11.523350 2.715782 40 H 7.563375 6.043104 5.768030 15.035099 4.718909 41 H 7.580674 5.294280 5.856871 13.992292 4.713363 42 H 6.379734 3.225871 2.149358 12.819326 4.014983 43 H 3.352576 7.361464 8.691617 7.730175 5.837378 44 H 7.104006 2.100445 2.149675 11.862834 4.965930 45 H 4.101929 8.321546 9.928322 5.627722 7.128811 46 H 2.453408 5.730373 7.871942 5.646261 4.809156 47 H 5.841964 9.704122 11.456577 3.487292 8.910261 48 H 4.845876 7.616564 9.747271 3.488951 7.208564 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529364 0.000000 14 C 1.531709 3.904517 3.077197 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391766 3.825872 4.481561 17 C 3.570612 3.639056 1.393805 3.635756 4.923976 18 C 3.676832 4.440471 5.910914 4.280967 2.220089 19 C 4.429687 4.394153 2.446938 4.845313 5.816619 20 C 4.740551 4.799804 2.435483 4.689436 6.171570 21 C 4.906255 2.534603 3.628647 6.128207 5.434296 22 C 3.915983 4.587314 6.198000 4.752698 2.437069 23 C 5.062492 5.077513 2.789384 5.183537 6.521020 24 C 4.943356 5.555346 7.045893 5.336039 3.586066 25 C 5.647307 3.482068 4.227174 6.576376 6.158371 26 C 6.168684 6.700495 8.340290 6.599751 4.727589 27 C 5.221021 5.785577 7.051754 5.389586 4.120840 28 C 7.358859 7.821064 9.440779 7.676083 5.973972 29 C 6.581539 7.050268 8.319503 6.659494 5.504701 30 C 7.539536 7.976939 9.435062 7.705175 6.302076 31 C 8.918548 9.301025 10.737490 9.016328 7.717571 32 H 1.092618 2.820458 2.629913 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148504 2.583266 34 H 2.761979 1.088466 2.830902 4.234243 3.117334 35 H 2.165059 4.180548 3.548283 1.089608 2.745076 36 H 2.173335 4.243959 2.709039 1.091597 3.443628 37 H 2.164290 4.701711 4.017145 1.092084 2.717122 38 H 3.225624 2.420314 2.734865 3.778454 3.760835 39 H 3.764695 3.876371 2.128195 3.649033 4.958606 40 H 5.137196 5.075627 3.422139 5.619744 6.451416 41 H 5.626337 5.709206 3.420811 5.397532 7.033209 42 H 5.096078 2.872842 3.941523 6.406552 5.613166 43 H 4.950038 5.467484 7.200232 5.791711 3.496165 44 H 6.496047 4.465614 5.023390 7.292468 6.999140 45 H 6.352838 6.887169 8.609814 6.897984 4.855223 46 H 4.568584 5.174249 6.202508 4.638930 3.713053 47 H 8.297400 8.728793 10.425966 8.646575 6.869732 48 H 7.043976 7.472114 8.564479 6.993516 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633057 6.826976 0.000000 19 C 1.381734 2.781346 7.990099 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758079 4.310717 6.812289 4.515542 4.990894 22 C 6.652826 7.302866 1.365149 8.000022 8.562576 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907545 7.806806 1.474515 9.258147 9.173349 25 C 4.882508 4.336144 7.258637 5.549835 5.060483 26 C 9.118972 9.163342 2.508882 10.482211 10.525474 27 C 8.100479 7.582964 2.482649 9.404672 8.955329 28 C 10.311679 10.155814 3.777637 11.668602 11.532149 29 C 9.419425 8.749933 3.760812 10.707156 10.112910 30 C 10.450093 9.974537 4.269019 11.774554 11.348915 31 C 11.799219 11.195624 5.702844 13.109796 12.561110 32 H 2.730337 3.847392 4.308751 3.954214 4.807946 33 H 4.129572 4.489627 3.619945 5.458294 5.741314 34 H 2.886439 4.124124 4.769258 4.158719 5.113078 35 H 4.558240 3.852409 4.094879 5.580393 5.004147 36 H 3.371899 3.011337 5.346891 4.154566 3.853846 37 H 4.539831 4.635410 4.297725 5.500930 5.579132 38 H 4.019236 2.902830 4.940685 5.075029 4.221749 39 H 3.346577 1.082517 6.628939 3.863807 2.145902 40 H 2.150235 3.863638 8.634769 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696374 4.807727 7.076368 4.381814 5.368638 43 H 7.572333 8.342223 2.208861 8.907802 9.588275 44 H 5.766996 4.884361 7.970788 6.329737 5.514286 45 H 9.243733 9.554891 2.738302 10.607394 10.889569 46 H 7.335657 6.621381 2.669119 8.596801 7.983874 47 H 11.243933 11.186326 4.651800 12.608711 12.560766 48 H 9.755738 8.829146 4.627757 10.990562 10.160945 21 22 23 24 25 21 C 0.000000 22 C 6.877799 0.000000 23 C 5.057562 8.841448 0.000000 24 C 7.794935 2.536577 9.798864 0.000000 25 C 2.090439 7.685005 5.602171 7.940334 0.000000 26 C 8.857010 3.024695 11.097469 1.399334 9.079455 27 C 7.922829 3.767704 9.755930 1.398602 7.708893 28 C 9.882709 4.405924 12.201029 2.419729 9.891856 29 C 9.052092 4.948738 10.989670 2.419707 8.645811 30 C 9.974022 5.208875 12.155770 2.794668 9.697401 31 C 11.198660 6.619078 13.430802 4.228509 10.770592 32 H 4.946473 4.216074 4.823762 5.691126 6.037477 33 H 3.196439 3.838684 6.118602 4.634740 3.873737 34 H 2.646111 4.602978 5.098847 6.028105 4.138328 35 H 6.405436 4.860636 5.737950 4.898931 6.527630 36 H 6.158866 5.777563 4.330559 6.398325 6.582416 37 H 7.007858 4.626076 5.936659 5.362734 7.594299 38 H 3.697735 5.684362 5.121580 5.621483 3.161267 39 H 4.699165 7.294520 3.367809 7.439053 4.285028 40 H 5.021383 8.493834 2.159851 9.967288 6.293844 41 H 5.777364 9.439228 2.140006 9.853113 5.529353 42 H 1.080589 6.935176 5.160603 8.175288 3.149344 43 H 7.616476 1.079278 9.812368 2.940953 8.493901 44 H 3.134861 8.510283 6.188779 8.512310 1.080665 45 H 9.031892 2.728240 11.339630 2.159879 9.482257 46 H 7.297659 4.030392 8.850709 2.142379 6.971155 47 H 10.747658 5.066262 13.191205 3.402144 10.819024 48 H 9.357789 5.889133 11.141967 3.402306 8.718939 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140785 8.073322 7.518211 8.387592 33 H 5.729851 4.912593 6.821080 6.148345 7.004263 34 H 7.064840 6.465840 8.276920 7.770532 8.591713 35 H 6.222859 4.700779 7.165001 5.885086 7.023193 36 H 7.680221 6.374586 8.740135 7.612993 8.713972 37 H 6.504145 5.571688 7.605252 6.821217 7.746625 38 H 6.954000 5.251485 7.800889 6.323440 7.529349 39 H 8.825436 7.036145 9.710174 8.110575 9.395175 40 H 11.131887 10.222911 12.367277 11.552755 12.563524 41 H 11.230167 9.506854 12.165147 10.587595 11.875882 42 H 9.166800 8.467205 10.273047 9.652172 10.496977 43 H 2.914289 4.308195 4.247705 5.307127 5.285073 44 H 9.651586 8.130419 10.352815 8.945546 10.031731 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323012 3.266364 0.000000 34 H 9.955394 2.609241 1.777474 0.000000 35 H 8.269978 3.056907 4.252494 4.737690 0.000000 36 H 9.998127 2.499118 4.718427 4.534229 1.773728 37 H 9.061820 2.475841 4.855540 4.874939 1.772307 38 H 8.696765 4.038325 2.602122 3.469908 3.476140 39 H 10.547033 4.309726 4.531630 4.586282 3.548043 40 H 13.925684 4.478113 6.132917 4.635866 6.449553 41 H 13.025607 5.787430 6.596934 6.114255 5.568005 42 H 11.768168 4.909009 3.577175 2.545420 6.839464 43 H 6.624425 5.149969 4.681332 5.387643 5.914987 44 H 11.007218 6.968966 4.770274 5.190431 7.125859 45 H 4.580119 6.836555 5.939412 7.089126 6.680785 46 H 4.595369 5.573777 4.417106 5.955111 3.853238 47 H 2.673005 8.950169 7.712422 9.118753 8.180591 48 H 2.673250 8.046662 6.631790 8.289459 6.106328 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979966 4.813310 0.000000 39 H 3.160099 4.704804 2.417811 0.000000 40 H 4.958597 6.145964 6.051965 4.946065 0.000000 41 H 4.520974 6.285800 4.772435 2.497970 4.292602 42 H 6.427924 7.183842 4.527289 5.369728 4.667919 43 H 6.811894 5.585109 6.680003 8.355058 9.333325 44 H 7.265416 8.341870 3.684972 4.668814 7.108439 45 H 7.984095 6.705822 7.484111 9.328884 11.167666 46 H 5.551012 4.970122 4.332497 6.017779 9.468311 47 H 9.722218 8.513521 8.833338 10.767395 13.269057 48 H 7.862518 7.240389 6.401278 8.083099 11.894687 41 42 43 44 45 41 H 0.000000 42 H 6.243839 0.000000 43 H 10.483845 7.600763 0.000000 44 H 5.794005 4.164927 9.321573 0.000000 45 H 11.664745 9.218102 2.254611 10.136959 0.000000 46 H 8.489367 7.909342 4.778116 7.366508 4.288357 47 H 13.215249 11.089556 4.697720 11.287728 2.452660 48 H 10.532395 10.049501 6.327486 8.897901 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747189 0.0627368 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4855591663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2623 2189. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3500 3073. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000476 -0.000002737 -0.000002031 2 9 0.000000364 -0.000001985 -0.000000504 3 9 -0.000000213 0.000001200 0.000000364 4 8 -0.000000321 0.000001290 0.000000505 5 7 0.000000220 -0.000000873 0.000002496 6 7 0.000000109 -0.000000256 -0.000001198 7 7 -0.000000402 0.000000252 0.000003445 8 7 -0.000000153 -0.000000535 0.000004538 9 7 -0.000000299 0.000002177 -0.000000598 10 6 0.000000064 0.000000152 0.000000316 11 6 0.000000167 -0.000000268 -0.000001263 12 6 0.000000113 -0.000000918 0.000001130 13 6 0.000000013 0.000000398 0.000000037 14 6 -0.000000016 0.000000919 -0.000002473 15 6 0.000000344 -0.000000977 -0.000001495 16 6 0.000000081 -0.000000783 0.000000377 17 6 -0.000000429 0.000001729 0.000000376 18 6 -0.000000011 -0.000000965 -0.000001740 19 6 0.000000043 -0.000000424 -0.000000046 20 6 -0.000000477 0.000001981 0.000000639 21 6 0.000000366 -0.000001980 0.000003610 22 6 0.000000640 -0.000002523 -0.000001711 23 6 -0.000000121 0.000000971 0.000000075 24 6 0.000000177 -0.000000401 -0.000001326 25 6 -0.000000067 0.000000197 0.000004761 26 6 0.000000347 -0.000001198 -0.000001625 27 6 -0.000000219 0.000001033 -0.000000761 28 6 0.000000144 -0.000000565 -0.000001391 29 6 -0.000000249 0.000001695 -0.000000577 30 6 -0.000000034 0.000000957 -0.000000971 31 6 -0.000000434 0.000001420 -0.000000630 32 1 0.000000279 -0.000001198 -0.000001751 33 1 0.000000146 -0.000001283 0.000001290 34 1 0.000000352 -0.000002191 0.000000871 35 1 -0.000000253 0.000001792 -0.000002141 36 1 -0.000000180 0.000001365 -0.000002441 37 1 0.000000005 0.000000626 -0.000003542 38 1 -0.000000260 0.000001392 0.000001635 39 1 -0.000000480 0.000002550 0.000000746 40 1 0.000000235 -0.000001291 -0.000000238 41 1 -0.000000598 0.000003072 0.000000832 42 1 0.000000255 -0.000002625 0.000003379 43 1 0.000000734 -0.000003296 -0.000001961 44 1 -0.000000395 0.000001096 0.000005433 45 1 0.000000472 -0.000002287 -0.000002001 46 1 -0.000000276 0.000001622 -0.000000546 47 1 0.000000250 -0.000001126 -0.000001676 48 1 -0.000000514 0.000002802 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005433 RMS 0.000001485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000097 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 117 DE= -2.73D-12 DEPred=-1.06D-11 R= 2.56D-01 Trust test= 2.56D-01 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00123 0.00266 0.00317 0.00486 0.00546 Eigenvalues --- 0.00701 0.01011 0.01258 0.01534 0.01597 Eigenvalues --- 0.01809 0.01844 0.02045 0.02118 0.02134 Eigenvalues --- 0.02173 0.02187 0.02201 0.02217 0.02223 Eigenvalues --- 0.02231 0.02237 0.02252 0.02266 0.02279 Eigenvalues --- 0.02294 0.02304 0.02313 0.02331 0.02515 Eigenvalues --- 0.02533 0.02674 0.02939 0.02997 0.03919 Eigenvalues --- 0.04930 0.05032 0.05408 0.05584 0.05682 Eigenvalues --- 0.05715 0.05900 0.06404 0.06675 0.07254 Eigenvalues --- 0.07492 0.08183 0.08478 0.09363 0.12450 Eigenvalues --- 0.14357 0.14801 0.15305 0.15986 0.15997 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16020 Eigenvalues --- 0.16053 0.16093 0.16177 0.16690 0.17010 Eigenvalues --- 0.17729 0.19328 0.21018 0.21880 0.22019 Eigenvalues --- 0.22639 0.22858 0.23071 0.23773 0.24039 Eigenvalues --- 0.24165 0.24582 0.24867 0.24945 0.25042 Eigenvalues --- 0.25164 0.25870 0.26244 0.26871 0.27338 Eigenvalues --- 0.27866 0.28655 0.29627 0.29912 0.31505 Eigenvalues --- 0.32350 0.32598 0.34186 0.34570 0.34667 Eigenvalues --- 0.34738 0.34806 0.34936 0.34997 0.35141 Eigenvalues --- 0.35516 0.35537 0.35610 0.35631 0.35660 Eigenvalues --- 0.35702 0.35748 0.35837 0.36025 0.36225 Eigenvalues --- 0.36426 0.40724 0.42265 0.42745 0.42910 Eigenvalues --- 0.43151 0.43296 0.44793 0.45908 0.46404 Eigenvalues --- 0.46803 0.47113 0.47615 0.48055 0.48196 Eigenvalues --- 0.48424 0.49548 0.49637 0.50650 0.52149 Eigenvalues --- 0.52932 0.53647 0.55436 0.56436 0.61591 Eigenvalues --- 0.63257 0.67153 1.29990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.99111049D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10182 0.89818 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R15 2.18722 0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 -0.00000 0.00000 2.57976 R33 2.78643 0.00000 -0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 -0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 -0.00000 0.00000 2.03954 R40 2.64436 0.00000 -0.00000 0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 0.00000 -0.00000 2.64298 R42 2.04216 0.00000 0.00000 -0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 -0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 0.00000 2.04582 R47 2.64271 0.00000 0.00000 -0.00000 0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 0.00000 2.64075 R50 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0.00000 1.92813 A55 2.14383 0.00000 0.00000 -0.00000 0.00000 2.14383 A56 2.21122 -0.00000 -0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 -0.00000 -0.00000 0.00000 -0.00000 1.92338 A58 2.11000 0.00000 0.00000 -0.00000 0.00000 2.11000 A59 2.24979 0.00000 -0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 -0.00000 -0.00000 0.00000 -0.00000 2.06847 A61 2.08345 0.00000 0.00000 -0.00000 0.00000 2.08345 A62 2.13127 0.00000 0.00000 -0.00000 0.00000 2.13127 A63 2.12227 0.00000 -0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 -0.00000 -0.00000 0.00000 -0.00000 2.08630 A65 2.07461 0.00000 0.00000 -0.00000 0.00000 2.07461 A66 1.99955 0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 -0.00000 -0.00000 0.00000 -0.00000 2.12559 A68 2.15804 -0.00000 0.00000 -0.00000 0.00000 2.15804 A69 2.10863 -0.00000 -0.00000 0.00000 -0.00000 2.10863 A70 2.10041 -0.00000 -0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10834 -0.00000 -0.00000 -0.00000 -0.00000 2.10834 A73 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D79 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13980 0.00000 0.00000 -0.00000 -0.00000 -3.13980 D81 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D82 -3.14096 0.00000 -0.00000 0.00000 -0.00000 -3.14096 D83 3.13258 0.00000 0.00000 -0.00000 0.00000 3.13258 D84 -0.00782 -0.00000 0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 -0.00000 -0.00000 0.00000 -0.00000 0.00187 D86 -3.13368 0.00000 0.00000 -0.00000 0.00000 -3.13368 D87 3.13831 -0.00000 -0.00000 0.00000 -0.00000 3.13831 D88 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D89 -3.03093 0.00000 0.00003 0.00000 0.00003 -3.03090 D90 0.11138 0.00000 0.00003 0.00000 0.00003 0.11141 D91 0.11602 0.00000 0.00003 0.00000 0.00003 0.11605 D92 -3.02486 0.00000 0.00003 0.00000 0.00003 -3.02483 D93 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D94 0.00160 -0.00000 -0.00000 0.00000 -0.00000 0.00160 D95 -0.00007 0.00000 0.00000 -0.00000 0.00000 -0.00007 D96 -3.14016 -0.00000 -0.00000 0.00000 0.00000 -3.14016 D97 3.14100 -0.00000 -0.00000 0.00000 -0.00000 3.14100 D98 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D99 -0.00176 -0.00000 -0.00000 0.00000 -0.00000 -0.00176 D100 3.13832 -0.00000 0.00000 -0.00000 0.00000 3.13832 D101 -3.13575 0.00000 0.00000 -0.00000 0.00000 -3.13575 D102 0.01327 0.00000 0.00000 -0.00000 0.00000 0.01327 D103 0.00514 -0.00000 0.00000 -0.00000 0.00000 0.00514 D104 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D105 3.13683 -0.00000 -0.00000 0.00000 -0.00000 3.13683 D106 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D107 -0.00407 -0.00000 -0.00000 0.00000 -0.00000 -0.00407 D108 3.13929 0.00000 -0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 -0.00000 0.00000 -0.00000 -0.00279 D110 -3.14075 0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 -0.00000 -0.00000 -0.00000 3.13149 D112 -0.00647 -0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00067 D114 -3.13974 0.00000 0.00000 -0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 -0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.324017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743853 2.565069 2 9 0 -3.543914 -1.092359 1.743323 3 9 0 -7.012269 -1.094045 -1.394631 4 8 0 -0.864935 0.257803 -1.278718 5 7 0 -2.114322 2.041055 0.697241 6 7 0 1.541049 -1.028291 0.241968 7 7 0 -1.823926 2.732766 -0.429256 8 7 0 -3.466191 3.759440 0.714434 9 7 0 8.629790 0.991854 -1.645788 10 6 0 -1.554002 -0.222514 -0.148060 11 6 0 -0.891259 -1.574436 0.258638 12 6 0 -1.417094 0.803484 1.000055 13 6 0 -3.033842 -0.459033 -0.479761 14 6 0 -0.807075 -2.534115 -0.932186 15 6 0 0.474434 -1.400009 0.874076 16 6 0 -3.958614 -0.880194 0.471257 17 6 0 -3.520152 -0.263917 -1.771320 18 6 0 2.646797 -0.984824 1.067100 19 6 0 -5.295200 -1.101227 0.199467 20 6 0 -4.854836 -0.472628 -2.096972 21 6 0 -3.095957 2.667848 1.360307 22 6 0 2.403129 -1.339591 2.362630 23 6 0 -5.719292 -0.887642 -1.100496 24 6 0 3.942750 -0.568977 0.499851 25 6 0 -2.662278 3.750470 -0.374567 26 6 0 5.123749 -0.629208 1.248014 27 6 0 4.000739 -0.101124 -0.816902 28 6 0 6.329861 -0.228408 0.701842 29 6 0 5.202445 0.301317 -1.373845 30 6 0 6.374292 0.240265 -0.615001 31 6 0 7.622231 0.655999 -1.185718 32 1 0 -1.536915 -2.014339 1.022463 33 1 0 -0.359588 1.030084 1.142980 34 1 0 -1.830285 0.414717 1.928975 35 1 0 -0.148697 -2.126470 -1.698743 36 1 0 -1.794601 -2.698545 -1.367319 37 1 0 -0.410382 -3.498524 -0.607844 38 1 0 -1.055011 1.212086 -1.357879 39 1 0 -2.820813 0.052993 -2.534429 40 1 0 -5.976134 -1.427327 0.975010 41 1 0 -5.224471 -0.319218 -3.103412 42 1 0 -3.498435 2.302331 2.294159 43 1 0 3.089276 -1.380434 3.194721 44 1 0 -2.688773 4.508198 -1.144622 45 1 0 5.108300 -0.998779 2.266724 46 1 0 3.087338 -0.056608 -1.396339 47 1 0 7.239456 -0.279445 1.288829 48 1 0 5.237919 0.664192 -2.394542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417495 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623920 4.258238 6.295287 0.000000 5 N 5.099335 3.599486 6.180183 2.940301 0.000000 6 N 2.557119 5.302360 8.708733 3.123345 4.794778 7 N 5.968025 4.723350 6.518844 2.786878 1.353436 8 N 7.173885 4.960303 6.370176 4.795899 2.186479 9 N 9.346067 12.807383 15.782523 9.530129 11.046562 10 C 3.869310 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077867 6.358525 2.391915 3.841879 12 C 3.690910 2.944491 6.375039 2.407375 1.452379 13 C 5.021834 2.367145 4.131357 2.419988 2.912265 14 C 3.907865 4.089902 6.386868 2.813937 5.029524 15 C 1.747038 4.122785 7.828880 3.029319 4.309739 16 C 5.222607 1.354674 3.584980 3.732063 3.462106 17 C 6.261443 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228462 9.968430 4.402186 5.653405 19 C 6.520806 2.334647 2.342973 4.864077 4.498856 20 C 7.398285 4.104930 2.352436 4.137920 4.651521 21 C 5.973711 3.806117 6.089255 4.213102 1.340199 22 C 1.716439 5.984311 10.140366 5.146973 5.882997 23 C 7.482402 3.586292 1.341979 4.990851 4.980456 24 C 3.982000 7.607251 11.130013 5.192370 6.598435 25 C 7.103119 5.358706 6.590317 4.030714 2.090724 26 C 4.704289 8.694148 12.429102 6.560145 7.734554 27 C 4.972034 8.028641 11.072759 4.900702 6.653986 28 C 6.077263 9.966068 13.533549 7.478242 8.743838 29 C 6.288564 9.389242 12.294174 6.068282 7.800716 30 C 6.761105 10.281458 13.475467 7.269610 8.776183 31 C 8.190989 11.675565 14.740246 8.497011 10.013210 32 H 2.769559 2.323302 6.055476 3.302971 4.109184 33 H 3.307911 3.873642 7.430313 2.591605 2.073604 34 H 3.421697 2.289600 6.338428 3.353478 2.059811 35 H 4.373706 4.944158 6.947445 2.524712 5.193523 36 H 4.778744 3.913569 5.458866 3.100343 5.179618 37 H 3.806112 4.597461 7.070040 3.842744 5.940842 38 H 5.232154 4.595928 6.388153 0.976243 2.456185 39 H 6.478039 4.487078 4.492565 2.333284 3.859431 40 H 6.916148 2.572587 2.607653 5.834664 5.198117 41 H 8.356038 5.187761 2.591623 4.761094 5.448751 42 H 5.871226 3.439390 6.122873 4.886805 2.129362 43 H 2.452216 6.796231 11.098891 6.191225 6.709801 44 H 8.040931 6.359066 7.080978 4.627118 3.131972 45 H 4.434233 8.668535 12.661863 7.058944 7.991879 46 H 4.900542 7.409707 10.152750 3.966504 5.986697 47 H 6.776526 10.823514 14.525019 8.518338 9.655457 48 H 7.110699 9.865495 12.416051 6.217318 8.093844 6 7 8 9 10 6 N 0.000000 7 N 5.091085 0.000000 8 N 6.943922 2.249248 0.000000 9 N 7.608867 10.667282 12.631030 0.000000 10 C 3.221916 2.980873 4.500702 10.364724 0.000000 11 C 2.492925 4.460387 5.940392 10.043060 1.559592 12 C 3.560998 2.435276 3.608054 10.391143 1.545828 13 C 4.666324 3.413799 4.405513 11.811223 1.534891 14 C 3.026521 5.387668 7.027880 10.099312 2.552696 15 C 1.294373 4.905198 6.494146 8.864567 2.558479 16 C 5.506432 4.292003 4.672025 12.901719 2.568706 17 C 5.500305 3.695731 4.729618 12.215310 2.549987 18 C 1.380366 6.003908 7.746033 6.860264 4.438969 19 C 6.836771 5.210042 5.218865 14.201806 3.858688 20 C 6.832770 4.716168 5.267138 13.571419 3.841395 21 C 6.034398 2.196545 1.321286 12.220422 3.606520 22 C 2.310260 6.499747 7.947678 7.763656 4.817709 23 C 7.384751 5.360204 5.474104 14.481919 4.324253 24 C 2.458788 6.709642 8.583335 5.385936 5.545639 25 C 6.394110 1.319677 1.353617 11.693450 4.130881 26 C 3.742611 7.898500 9.660849 4.826412 6.834237 27 C 2.833887 6.489062 8.544237 4.828019 5.596181 28 C 4.876886 8.748267 10.576659 3.505721 7.929544 29 C 4.217171 7.494938 9.563721 3.506777 6.886693 30 C 5.069898 8.570755 10.535041 2.591270 7.955504 31 C 6.469613 9.701293 11.670262 1.157428 9.276409 32 H 3.324955 4.972411 6.095368 10.932458 2.140340 33 H 2.942984 2.741412 4.157405 9.412099 2.159262 34 H 4.036603 3.306757 3.916436 11.069110 2.190084 35 H 2.797784 5.294351 7.174477 9.316039 2.829231 36 H 4.062772 5.511802 6.988096 11.061850 2.770417 37 H 3.260723 6.392103 7.985264 10.147193 3.500217 38 H 3.783957 1.940628 4.073976 9.691582 1.941836 39 H 5.282366 3.550594 4.970852 11.523343 2.715781 40 H 7.563374 6.043108 5.768038 15.035093 4.718910 41 H 7.580674 5.294282 5.856872 13.992288 4.713363 42 H 6.379728 3.225871 2.149358 12.819297 4.014984 43 H 3.352576 7.361466 8.691621 7.730173 5.837380 44 H 7.103994 2.100444 2.149675 11.862786 4.965931 45 H 4.101925 8.321568 9.928351 5.627722 7.128818 46 H 2.453412 5.730303 7.871869 5.646261 4.809134 47 H 5.841963 9.704129 11.456587 3.487292 8.910264 48 H 4.845878 7.616496 9.747195 3.488951 7.208545 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531710 3.904517 3.077198 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825873 4.481561 17 C 3.570612 3.639055 1.393805 3.635757 4.923977 18 C 3.676831 4.440467 5.910913 4.280967 2.220089 19 C 4.429688 4.394153 2.446938 4.845315 5.816619 20 C 4.740552 4.799804 2.435483 4.689438 6.171571 21 C 4.906256 2.534604 3.628649 6.128208 5.434296 22 C 3.915983 4.587318 6.198002 4.752696 2.437069 23 C 5.062493 5.077513 2.789383 5.183539 6.521020 24 C 4.943356 5.555338 7.045889 5.336041 3.586066 25 C 5.647308 3.482068 4.227178 6.576377 6.158369 26 C 6.168682 6.700501 8.340291 6.599744 4.727588 27 C 5.221022 5.785548 7.051744 5.389602 4.120841 28 C 7.358858 7.821064 9.440779 7.676079 5.973971 29 C 6.581541 7.050239 8.319492 6.659510 5.504702 30 C 7.539536 7.976924 9.435056 7.705182 6.302076 31 C 8.918548 9.301008 10.737484 9.016335 7.717571 32 H 1.092618 2.820459 2.629913 2.150229 2.108304 33 H 2.801475 1.090914 3.464447 4.148503 2.583264 34 H 2.761979 1.088466 2.830900 4.234243 3.117335 35 H 2.165059 4.180547 3.548284 1.089608 2.745075 36 H 2.173335 4.243959 2.709039 1.091597 3.443628 37 H 2.164290 4.701711 4.017146 1.092084 2.717123 38 H 3.225624 2.420313 2.734867 3.778453 3.760833 39 H 3.764695 3.876370 2.128195 3.649034 4.958606 40 H 5.137196 5.075627 3.422139 5.619746 6.451416 41 H 5.626338 5.709205 3.420811 5.397534 7.033210 42 H 5.096081 2.872843 3.941524 6.406554 5.613167 43 H 4.950038 5.467488 7.200234 5.791710 3.496166 44 H 6.496047 4.465614 5.023395 7.292468 6.999138 45 H 6.352834 6.887189 8.609819 6.897967 4.855220 46 H 4.568587 5.174203 6.202492 4.638959 3.713055 47 H 8.297398 8.728802 10.425968 8.646566 6.869730 48 H 7.043979 7.472074 8.564465 6.993541 6.134784 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633055 6.826975 0.000000 19 C 1.381734 2.781346 7.990097 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758083 4.310717 6.812283 4.515545 4.990894 22 C 6.652827 7.302868 1.365149 8.000023 8.562578 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907542 7.806804 1.474515 9.258145 9.173347 25 C 4.882515 4.336147 7.258629 5.549843 5.060488 26 C 9.118973 9.163343 2.508881 10.482212 10.525475 27 C 8.100469 7.582956 2.482649 9.404664 8.955323 28 C 10.311678 10.155814 3.777637 11.668601 11.532149 29 C 9.419415 8.749925 3.760812 10.707148 10.112904 30 C 10.450087 9.974533 4.269019 11.774549 11.348911 31 C 11.799212 11.195618 5.702844 13.109790 12.561106 32 H 2.730337 3.847393 4.308751 3.954214 4.807947 33 H 4.129571 4.489627 3.619940 5.458294 5.741314 34 H 2.886437 4.124122 4.769256 4.158717 5.113075 35 H 4.558241 3.852412 4.094878 5.580396 5.004151 36 H 3.371900 3.011338 5.346892 4.154568 3.853848 37 H 4.539831 4.635411 4.297728 5.500931 5.579134 38 H 4.019238 2.902833 4.940680 5.075031 4.221752 39 H 3.346577 1.082517 6.628939 3.863807 2.145902 40 H 2.150235 3.863638 8.634768 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696377 4.807726 7.076364 4.381816 5.368636 43 H 7.572335 8.342225 2.208861 8.907803 9.588277 44 H 5.767003 4.884365 7.970778 6.329746 5.514293 45 H 9.243738 9.554895 2.738301 10.607397 10.889572 46 H 7.335643 6.621369 2.669119 8.596789 7.983865 47 H 11.243935 11.186327 4.651800 12.608713 12.560767 48 H 9.755724 8.829134 4.627757 10.990550 10.160936 21 22 23 24 25 21 C 0.000000 22 C 6.877803 0.000000 23 C 5.057564 8.841449 0.000000 24 C 7.794922 2.536577 9.798862 0.000000 25 C 2.090439 7.685007 5.602177 7.940316 0.000000 26 C 8.857018 3.024696 11.097469 1.399334 9.079459 27 C 7.922786 3.767703 9.755923 1.398602 7.708841 28 C 9.882708 4.405924 12.201028 2.419729 9.891850 29 C 9.052046 4.948737 10.989663 2.419707 8.645756 30 C 9.973997 5.208874 12.155766 2.794667 9.697368 31 C 11.198631 6.619076 13.430797 4.228509 10.770555 32 H 4.946477 4.216074 4.823762 5.691126 6.037480 33 H 3.196438 3.838686 6.118601 4.634730 3.873736 34 H 2.646112 4.602983 5.098844 6.028099 4.138329 35 H 6.405436 4.860633 5.737954 4.898933 6.527630 36 H 6.158867 5.777562 4.330561 6.398326 6.582417 37 H 7.007859 4.626074 5.936660 5.362741 7.594299 38 H 3.697734 5.684363 5.121583 5.621473 3.161266 39 H 4.699163 7.294522 3.367809 7.439051 4.285028 40 H 5.021387 8.493835 2.159851 9.967286 6.293852 41 H 5.777363 9.439230 2.140006 9.853112 5.529356 42 H 1.080589 6.935181 5.160603 8.175278 3.149344 43 H 7.616481 1.079278 9.812370 2.940952 8.493902 44 H 3.134861 8.510283 6.188787 8.512290 1.080665 45 H 9.031920 2.728241 11.339633 2.159879 9.482282 46 H 7.297596 4.030390 8.850699 2.142379 6.971080 47 H 10.747670 5.066262 13.191206 3.402144 10.819031 48 H 9.357725 5.889131 11.141957 3.402305 8.718860 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806901 6.140787 8.073321 7.518213 8.387593 33 H 5.729858 4.912558 6.821080 6.148311 7.004245 34 H 7.064848 6.465816 8.276923 7.770507 8.591701 35 H 6.222850 4.700797 7.164996 5.885103 7.023199 36 H 7.680214 6.374600 8.740131 7.613007 8.713977 37 H 6.504136 5.571716 7.605249 6.821245 7.746638 38 H 6.954001 5.251456 7.800885 6.323410 7.529333 39 H 8.825437 7.036137 9.710173 8.110567 9.395170 40 H 11.131888 10.222903 12.367277 11.552747 12.563519 41 H 11.230167 9.506850 12.165146 10.587589 11.875879 42 H 9.166810 8.467166 10.273048 9.652131 10.496955 43 H 2.914290 4.308192 4.247705 5.307124 5.285071 44 H 9.651588 8.130364 10.352807 8.945485 10.031694 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.322993 3.266364 0.000000 34 H 9.955380 2.609242 1.777474 0.000000 35 H 8.269985 3.056907 4.252493 4.737690 0.000000 36 H 9.998133 2.499119 4.718426 4.534229 1.773728 37 H 9.061835 2.475840 4.855539 4.874940 1.772307 38 H 8.696747 4.038326 2.602121 3.469907 3.476139 39 H 10.547028 4.309726 4.531630 4.586280 3.548046 40 H 13.925678 4.478114 6.132917 4.635864 6.449556 41 H 13.025603 5.787430 6.596935 6.114252 5.568010 42 H 11.768142 4.909014 3.577175 2.545421 6.839465 43 H 6.624423 5.149969 4.681336 5.387649 5.914984 44 H 11.007176 6.968968 4.770272 5.190432 7.125857 45 H 4.580119 6.836551 5.939435 7.089147 6.680766 46 H 4.595369 5.573781 4.417052 5.955072 3.853272 47 H 2.673005 8.950167 7.712432 9.118763 8.180580 48 H 2.673250 8.046665 6.631744 8.289424 6.106355 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979965 4.813309 0.000000 39 H 3.160098 4.704804 2.417813 0.000000 40 H 4.958600 6.145965 6.051968 4.946065 0.000000 41 H 4.520976 6.285802 4.772439 2.497970 4.292602 42 H 6.427926 7.183844 4.527288 5.369726 4.667922 43 H 6.811893 5.585107 6.680003 8.355060 9.333326 44 H 7.265417 8.341870 3.684971 4.668816 7.108448 45 H 7.984079 6.705797 7.484122 9.328887 11.167670 46 H 5.551037 4.970167 4.332450 6.017766 9.468300 47 H 9.722209 8.513510 8.833341 10.767396 13.269059 48 H 7.862540 7.240428 6.401237 8.083087 11.894676 41 42 43 44 45 41 H 0.000000 42 H 6.243837 0.000000 43 H 10.483847 7.600770 0.000000 44 H 5.794011 4.164927 9.321574 0.000000 45 H 11.664747 9.218132 2.254617 10.136983 0.000000 46 H 8.489360 7.909285 4.778112 7.366429 4.288357 47 H 13.215250 11.089569 4.697722 11.287733 2.452661 48 H 10.532388 10.049442 6.327481 8.897816 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747185 0.0627369 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4858341508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2046 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3451. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2405 726. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000610 -0.000002724 -0.000001925 2 9 0.000000399 -0.000002024 -0.000000348 3 9 -0.000000238 0.000001184 0.000000326 4 8 -0.000000264 0.000001311 0.000000564 5 7 -0.000000103 -0.000000758 0.000002778 6 7 0.000000165 -0.000000263 -0.000001404 7 7 -0.000000098 0.000000334 0.000003271 8 7 -0.000000064 -0.000000976 0.000004897 9 7 -0.000000295 0.000002100 -0.000000587 10 6 -0.000000070 0.000000090 0.000000137 11 6 0.000000070 -0.000000297 -0.000001403 12 6 0.000000184 -0.000001143 0.000001186 13 6 -0.000000095 0.000000367 0.000000230 14 6 -0.000000062 0.000000949 -0.000002449 15 6 0.000000172 -0.000000950 -0.000001436 16 6 0.000000114 -0.000000656 -0.000000139 17 6 -0.000000304 0.000001722 0.000000558 18 6 0.000000216 -0.000000991 -0.000001468 19 6 0.000000120 -0.000000452 0.000000009 20 6 -0.000000388 0.000002024 0.000000541 21 6 0.000000197 -0.000001651 0.000003565 22 6 0.000000506 -0.000002487 -0.000001780 23 6 -0.000000200 0.000000907 0.000000278 24 6 0.000000126 -0.000000394 -0.000001312 25 6 -0.000000188 0.000000258 0.000004601 26 6 0.000000285 -0.000001152 -0.000001564 27 6 -0.000000148 0.000001000 -0.000000804 28 6 0.000000166 -0.000000472 -0.000001463 29 6 -0.000000185 0.000001624 -0.000000600 30 6 -0.000000083 0.000000922 -0.000000970 31 6 -0.000000445 0.000001481 -0.000000648 32 1 0.000000288 -0.000001190 -0.000001738 33 1 0.000000213 -0.000001261 0.000001278 34 1 0.000000372 -0.000002146 0.000000883 35 1 -0.000000254 0.000001780 -0.000002141 36 1 -0.000000143 0.000001365 -0.000002419 37 1 0.000000023 0.000000615 -0.000003549 38 1 -0.000000307 0.000001377 0.000001603 39 1 -0.000000517 0.000002577 0.000000717 40 1 0.000000242 -0.000001303 -0.000000255 41 1 -0.000000612 0.000003081 0.000000792 42 1 0.000000379 -0.000002588 0.000003186 43 1 0.000000688 -0.000003294 -0.000001992 44 1 -0.000000397 0.000001099 0.000005418 45 1 0.000000473 -0.000002191 -0.000001978 46 1 -0.000000290 0.000001561 -0.000000589 47 1 0.000000247 -0.000001070 -0.000001632 48 1 -0.000000506 0.000002704 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005418 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000044 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 118 DE= 2.23D-11 DEPred=-4.32D-11 R=-5.15D-01 Trust test=-5.15D-01 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-5.09547261D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64178 0.35822 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 -0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 -0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 -0.00000 0.00000 0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 0.00000 0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 R43 2.61415 0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 -0.00000 0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 -0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 -0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 -0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 0.00000 0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 -0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 0.00000 1.92916 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A14 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 0.00000 0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90045 A20 1.87173 0.00000 -0.00000 0.00000 0.00000 1.87173 A21 1.94785 0.00000 -0.00000 0.00000 -0.00000 1.94785 A22 1.89197 -0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 0.00000 0.00000 1.87553 A24 1.89761 -0.00000 -0.00000 0.00000 0.00000 1.89761 A25 1.94246 -0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 -0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 -0.00000 0.00000 0.00000 2.03054 A30 1.92384 0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 0.00000 -0.00000 0.00000 0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 -0.00000 -0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 0.00000 -0.00000 0.00000 0.00000 1.89636 A35 1.89018 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 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.611546D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743864 2.565066 2 9 0 -3.543913 -1.092360 1.743323 3 9 0 -7.012271 -1.094035 -1.394628 4 8 0 -0.864934 0.257799 -1.278718 5 7 0 -2.114316 2.041053 0.697241 6 7 0 1.541048 -1.028296 0.241967 7 7 0 -1.823916 2.732764 -0.429254 8 7 0 -3.466181 3.759440 0.714432 9 7 0 8.629783 0.991869 -1.645786 10 6 0 -1.554002 -0.222517 -0.148061 11 6 0 -0.891260 -1.574441 0.258637 12 6 0 -1.417091 0.803480 1.000055 13 6 0 -3.033842 -0.459033 -0.479760 14 6 0 -0.807077 -2.534119 -0.932188 15 6 0 0.474433 -1.400016 0.874075 16 6 0 -3.958614 -0.880193 0.471258 17 6 0 -3.520153 -0.263915 -1.771319 18 6 0 2.646795 -0.984829 1.067099 19 6 0 -5.295202 -1.101223 0.199468 20 6 0 -4.854838 -0.472622 -2.096970 21 6 0 -3.095952 2.667847 1.360305 22 6 0 2.403129 -1.339601 2.362628 23 6 0 -5.719294 -0.887636 -1.100494 24 6 0 3.942747 -0.568978 0.499851 25 6 0 -2.662266 3.750470 -0.374567 26 6 0 5.123745 -0.629193 1.248018 27 6 0 4.000738 -0.101137 -0.816907 28 6 0 6.329856 -0.228389 0.701846 29 6 0 5.202443 0.301309 -1.373849 30 6 0 6.374288 0.240272 -0.615000 31 6 0 7.622225 0.656010 -1.185717 32 1 0 -1.536916 -2.014343 1.022462 33 1 0 -0.359585 1.030077 1.142981 34 1 0 -1.830284 0.414714 1.928974 35 1 0 -0.148699 -2.126474 -1.698744 36 1 0 -1.794604 -2.698548 -1.367321 37 1 0 -0.410385 -3.498529 -0.607846 38 1 0 -1.055007 1.212082 -1.357878 39 1 0 -2.820814 0.052995 -2.534428 40 1 0 -5.976135 -1.427322 0.975012 41 1 0 -5.224473 -0.319210 -3.103410 42 1 0 -3.498433 2.302329 2.294155 43 1 0 3.089276 -1.380446 3.194718 44 1 0 -2.688756 4.508199 -1.144620 45 1 0 5.108295 -0.998753 2.266732 46 1 0 3.087339 -0.056632 -1.396347 47 1 0 7.239448 -0.279413 1.288838 48 1 0 5.237918 0.664174 -2.394549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417496 0.000000 3 F 8.735701 4.677205 0.000000 4 O 4.623921 4.258239 6.295287 0.000000 5 N 5.099337 3.599488 6.180183 2.940300 0.000000 6 N 2.557119 5.302358 8.708733 3.123343 4.794774 7 N 5.968026 4.723353 6.518847 2.786878 1.353436 8 N 7.173888 4.960305 6.370174 4.795897 2.186479 9 N 9.346067 12.807379 15.782520 9.530123 11.046548 10 C 3.869311 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077867 6.358526 2.391915 3.841879 12 C 3.690912 2.944492 6.375038 2.407375 1.452379 13 C 5.021836 2.367145 4.131357 2.419988 2.912265 14 C 3.907863 4.089902 6.386871 2.813936 5.029524 15 C 1.747038 4.122785 7.828881 3.029319 4.309738 16 C 5.222608 1.354674 3.584979 3.732063 3.462107 17 C 6.261444 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228460 9.968429 4.402184 5.653400 19 C 6.520807 2.334647 2.342973 4.864077 4.498856 20 C 7.398287 4.104930 2.352436 4.137920 4.651520 21 C 5.973715 3.806117 6.089250 4.213100 1.340199 22 C 1.716439 5.984311 10.140366 5.146972 5.882996 23 C 7.482403 3.586292 1.341979 4.990851 4.980455 24 C 3.982000 7.607249 11.130012 5.192366 6.598427 25 C 7.103121 5.358709 6.590319 4.030713 2.090724 26 C 4.704289 8.694145 12.429100 6.560139 7.734539 27 C 4.972034 8.028640 11.072758 4.900701 6.653984 28 C 6.077263 9.966064 13.533547 7.478236 8.743822 29 C 6.288564 9.389240 12.294172 6.068279 7.800711 30 C 6.761106 10.281455 13.475465 7.269605 8.776171 31 C 8.190989 11.675561 14.740243 8.497005 10.013196 32 H 2.769559 2.323302 6.055477 3.302971 4.109184 33 H 3.307912 3.873642 7.430312 2.591606 2.073604 34 H 3.421701 2.289599 6.338426 3.353478 2.059811 35 H 4.373704 4.944158 6.947449 2.524712 5.193522 36 H 4.778743 3.913570 5.458870 3.100342 5.179618 37 H 3.806109 4.597461 7.070043 3.842744 5.940841 38 H 5.232154 4.595929 6.388155 0.976243 2.456184 39 H 6.478041 4.487078 4.492565 2.333284 3.859429 40 H 6.916149 2.572587 2.607652 5.834664 5.198118 41 H 8.356039 5.187761 2.591623 4.761094 5.448749 42 H 5.871232 3.439389 6.122864 4.886803 2.129362 43 H 2.452216 6.796230 11.098891 6.191225 6.709800 44 H 8.040932 6.359070 7.080982 4.627117 3.131972 45 H 4.434234 8.668531 12.661862 7.058938 7.991860 46 H 4.900542 7.409708 10.152750 3.966506 5.986702 47 H 6.776526 10.823508 14.525017 8.518331 9.655436 48 H 7.110699 9.865494 12.416049 6.217316 8.093843 6 7 8 9 10 6 N 0.000000 7 N 5.091079 0.000000 8 N 6.943917 2.249248 0.000000 9 N 7.608866 10.667262 12.631011 0.000000 10 C 3.221914 2.980874 4.500701 10.364719 0.000000 11 C 2.492925 4.460387 5.940392 10.043059 1.559592 12 C 3.560995 2.435276 3.608054 10.391133 1.545828 13 C 4.666322 3.413802 4.405512 11.811219 1.534891 14 C 3.026522 5.387668 7.027879 10.099314 2.552696 15 C 1.294373 4.905196 6.494145 8.864566 2.558479 16 C 5.506432 4.292007 4.672026 12.901715 2.568706 17 C 5.500304 3.695733 4.729615 12.215306 2.549987 18 C 1.380366 6.003901 7.746028 6.860264 4.438967 19 C 6.836770 5.210045 5.218865 14.201803 3.858688 20 C 6.832770 4.716171 5.267134 13.571415 3.841396 21 C 6.034394 2.196545 1.321286 12.220407 3.606519 22 C 2.310260 6.499744 7.947677 7.763656 4.817709 23 C 7.384750 5.360208 5.474102 14.481916 4.324253 24 C 2.458788 6.709630 8.583325 5.385936 5.545636 25 C 6.394103 1.319677 1.353617 11.693428 4.130881 26 C 3.742612 7.898480 9.660831 4.826412 6.834232 27 C 2.833886 6.489057 8.544234 4.828019 5.596179 28 C 4.876886 8.748246 10.576639 3.505721 7.929539 29 C 4.217170 7.494929 9.563715 3.506777 6.886690 30 C 5.069898 8.570738 10.535026 2.591270 7.955500 31 C 6.469612 9.701274 11.670244 1.157428 9.276405 32 H 3.324955 4.972412 6.095369 10.932458 2.140340 33 H 2.942980 2.741410 4.157405 9.412089 2.159262 34 H 4.036601 3.306757 3.916436 11.069102 2.190084 35 H 2.797784 5.294351 7.174475 9.316041 2.829231 36 H 4.062772 5.511803 6.988095 11.061851 2.770417 37 H 3.260725 6.392103 7.985263 10.147199 3.500217 38 H 3.783952 1.940628 4.073974 9.691570 1.941837 39 H 5.282366 3.550595 4.970848 11.523339 2.715781 40 H 7.563373 6.043112 5.768039 15.035090 4.718910 41 H 7.580674 5.294284 5.856867 13.992284 4.713364 42 H 6.379726 3.225871 2.149358 12.819285 4.014982 43 H 3.352576 7.361463 8.691621 7.730173 5.837380 44 H 7.103987 2.100444 2.149676 11.862760 4.965931 45 H 4.101927 8.321545 9.928327 5.627722 7.128812 46 H 2.453410 5.730308 7.871876 5.646261 4.809135 47 H 5.841963 9.704103 11.456561 3.487292 8.910257 48 H 4.845876 7.616491 9.747193 3.488951 7.208544 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077199 0.000000 15 C 1.508080 2.906739 3.876379 2.488181 0.000000 16 C 3.152118 3.094143 1.391767 3.825874 4.481561 17 C 3.570613 3.639054 1.393805 3.635759 4.923977 18 C 3.676831 4.440464 5.910911 4.280968 2.220089 19 C 4.429688 4.394152 2.446938 4.845317 5.816619 20 C 4.740553 4.799803 2.435483 4.689441 6.171572 21 C 4.906255 2.534603 3.628646 6.128207 5.434296 22 C 3.915983 4.587317 6.198002 4.752695 2.437069 23 C 5.062494 5.077512 2.789383 5.183541 6.521021 24 C 4.943356 5.555332 7.045887 5.336043 3.586066 25 C 5.647308 3.482068 4.227180 6.576376 6.158367 26 C 6.168683 6.700491 8.340288 6.599750 4.727589 27 C 5.221021 5.785547 7.051743 5.389599 4.120841 28 C 7.358859 7.821053 9.440775 7.676084 5.973972 29 C 6.581540 7.050237 8.319490 6.659509 5.504702 30 C 7.539536 7.976916 9.435053 7.705184 6.302076 31 C 8.918548 9.300999 10.737479 9.016337 7.717571 32 H 1.092618 2.820459 2.629914 2.150230 2.108304 33 H 2.801474 1.090914 3.464447 4.148502 2.583263 34 H 2.761979 1.088466 2.830899 4.234243 3.117335 35 H 2.165059 4.180546 3.548286 1.089608 2.745074 36 H 2.173335 4.243959 2.709041 1.091597 3.443627 37 H 2.164290 4.701711 4.017147 1.092084 2.717122 38 H 3.225623 2.420312 2.734869 3.778453 3.760831 39 H 3.764696 3.876369 2.128195 3.649036 4.958607 40 H 5.137197 5.075627 3.422139 5.619748 6.451416 41 H 5.626340 5.709204 3.420811 5.397537 7.033211 42 H 5.096080 2.872843 3.941519 6.406553 5.613168 43 H 4.950038 5.467488 7.200234 5.791709 3.496165 44 H 6.496047 4.465614 5.023397 7.292468 6.999136 45 H 6.352836 6.887175 8.609815 6.897976 4.855222 46 H 4.568585 5.174208 6.202493 4.638951 3.713054 47 H 8.297399 8.728787 10.425963 8.646574 6.869731 48 H 7.043977 7.472074 8.564463 6.993536 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633054 6.826975 0.000000 19 C 1.381734 2.781346 7.990097 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758082 4.310712 6.812279 4.515543 4.990889 22 C 6.652827 7.302868 1.365150 8.000024 8.562579 23 C 2.360180 2.382279 8.642878 1.383971 1.382926 24 C 7.907540 7.806802 1.474515 9.258143 9.173346 25 C 4.882518 4.336147 7.258621 5.549846 5.060489 26 C 9.118969 9.163340 2.508882 10.482209 10.525473 27 C 8.100468 7.582955 2.482649 9.404663 8.955322 28 C 10.311674 10.155810 3.777637 11.668598 11.532146 29 C 9.419413 8.749923 3.760812 10.707146 10.112902 30 C 10.450084 9.974529 4.269019 11.774547 11.348908 31 C 11.799208 11.195614 5.702844 13.109787 12.561102 32 H 2.730337 3.847394 4.308751 3.954215 4.807948 33 H 4.129571 4.489627 3.619935 5.458293 5.741314 34 H 2.886436 4.124120 4.769254 4.158715 5.113073 35 H 4.558243 3.852414 4.094878 5.580398 5.004154 36 H 3.371902 3.011340 5.346892 4.154571 3.853851 37 H 4.539832 4.635413 4.297730 5.500933 5.579136 38 H 4.019240 2.902835 4.940674 5.075033 4.221754 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634768 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696372 4.807719 7.076362 4.381809 5.368628 43 H 7.572335 8.342225 2.208861 8.907803 9.588277 44 H 5.767007 4.884368 7.970769 6.329751 5.514296 45 H 9.243734 9.554892 2.738302 10.607395 10.889570 46 H 7.335643 6.621369 2.669118 8.596789 7.983865 47 H 11.243931 11.186323 4.651800 12.608709 12.560764 48 H 9.755722 8.829132 4.627757 10.990549 10.160934 21 22 23 24 25 21 C 0.000000 22 C 6.877803 0.000000 23 C 5.057559 8.841450 0.000000 24 C 7.794915 2.536577 9.798861 0.000000 25 C 2.090439 7.685003 5.602179 7.940304 0.000000 26 C 8.857002 3.024696 11.097467 1.399334 9.079438 27 C 7.922785 3.767703 9.755922 1.398602 7.708836 28 C 9.882692 4.405924 12.201026 2.419729 9.891827 29 C 9.052042 4.948738 10.989661 2.419707 8.645747 30 C 9.973985 5.208874 12.155763 2.794667 9.697350 31 C 11.198617 6.619077 13.430794 4.228509 10.770534 32 H 4.946477 4.216074 4.823763 5.691126 6.037481 33 H 3.196439 3.838685 6.118601 4.634723 3.873736 34 H 2.646112 4.602984 5.098842 6.028095 4.138329 35 H 6.405434 4.860631 5.737957 4.898933 6.527629 36 H 6.158866 5.777561 4.330565 6.398328 6.582418 37 H 7.007858 4.626073 5.936663 5.362745 7.594299 38 H 3.697732 5.684360 5.121585 5.621466 3.161265 39 H 4.699158 7.294522 3.367809 7.439049 4.285027 40 H 5.021385 8.493835 2.159851 9.967285 6.293856 41 H 5.777357 9.439231 2.140006 9.853111 5.529357 42 H 1.080589 6.935184 5.160595 8.175273 3.149344 43 H 7.616482 1.079278 9.812371 2.940953 8.493900 44 H 3.134861 8.510279 6.188791 8.512276 1.080665 45 H 9.031901 2.728241 11.339631 2.159879 9.482257 46 H 7.297602 4.030390 8.850699 2.142379 6.971085 47 H 10.747648 5.066262 13.191203 3.402144 10.819003 48 H 9.357725 5.889132 11.141956 3.402305 8.718856 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140786 8.073322 7.518212 8.387593 33 H 5.729844 4.912557 6.821067 6.148308 7.004237 34 H 7.064840 6.465816 8.276914 7.770505 8.591695 35 H 6.222855 4.700793 7.165000 5.885100 7.023200 36 H 7.680219 6.374597 8.740136 7.613005 8.713979 37 H 6.504146 5.571713 7.605258 6.821244 7.746643 38 H 6.953989 5.251452 7.800872 6.323404 7.529322 39 H 8.825434 7.036135 9.710169 8.110564 9.395167 40 H 11.131886 10.222903 12.367274 11.552746 12.563517 41 H 11.230166 9.506849 12.165144 10.587588 11.875877 42 H 9.166797 8.467167 10.273035 9.652129 10.496946 43 H 2.914290 4.308193 4.247705 5.307125 5.285071 44 H 9.651564 8.130357 10.352781 8.945474 10.031673 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322983 3.266364 0.000000 34 H 9.955373 2.609243 1.777474 0.000000 35 H 8.269986 3.056907 4.252492 4.737690 0.000000 36 H 9.998135 2.499119 4.718425 4.534229 1.773728 37 H 9.061841 2.475840 4.855538 4.874940 1.772307 38 H 8.696735 4.038326 2.602121 3.469906 3.476139 39 H 10.547023 4.309726 4.531630 4.586278 3.548049 40 H 13.925675 4.478115 6.132916 4.635863 6.449558 41 H 13.025600 5.787432 6.596935 6.114250 5.568013 42 H 11.768131 4.909013 3.577177 2.545421 6.839463 43 H 6.624424 5.149969 4.681335 5.387651 5.914982 44 H 11.007152 6.968970 4.770271 5.190432 7.125857 45 H 4.580119 6.836554 5.939418 7.089136 6.680774 46 H 4.595369 5.573779 4.417059 5.955077 3.853262 47 H 2.673005 8.950169 7.712415 9.118752 8.180587 48 H 2.673249 8.046664 6.631745 8.289425 6.106349 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979965 4.813309 0.000000 39 H 3.160100 4.704806 2.417814 0.000000 40 H 4.958603 6.145967 6.051970 4.946065 0.000000 41 H 4.520980 6.285805 4.772440 2.497970 4.292602 42 H 6.427924 7.183843 4.527286 5.369719 4.667916 43 H 6.811892 5.585106 6.680001 8.355060 9.333326 44 H 7.265418 8.341870 3.684970 4.668816 7.108453 45 H 7.984087 6.705812 7.484108 9.328884 11.167668 46 H 5.551029 4.970157 4.332452 6.017766 9.468300 47 H 9.722216 8.513523 8.833326 10.767392 13.269056 48 H 7.862535 7.240424 6.401233 8.083085 11.894675 41 42 43 44 45 41 H 0.000000 42 H 6.243828 0.000000 43 H 10.483848 7.600774 0.000000 44 H 5.794014 4.164927 9.321570 0.000000 45 H 11.664746 9.218116 2.254614 10.136955 0.000000 46 H 8.489360 7.909292 4.778114 7.366433 4.288357 47 H 13.215247 11.089551 4.697721 11.287701 2.452660 48 H 10.532386 10.049444 6.327483 8.897809 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747184 0.0627370 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4861014763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 962. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3176 2888. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3099 361. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000592 -0.000002690 -0.000001892 2 9 0.000000396 -0.000002024 -0.000000345 3 9 -0.000000228 0.000001167 0.000000311 4 8 -0.000000278 0.000001327 0.000000534 5 7 0.000000070 -0.000000868 0.000002734 6 7 0.000000099 -0.000000207 -0.000001313 7 7 -0.000000164 0.000000360 0.000003323 8 7 0.000000032 -0.000000988 0.000004804 9 7 -0.000000432 0.000002022 -0.000000529 10 6 -0.000000017 0.000000063 0.000000151 11 6 0.000000129 -0.000000370 -0.000001450 12 6 0.000000164 -0.000001195 0.000001254 13 6 -0.000000075 0.000000377 0.000000242 14 6 -0.000000106 0.000000940 -0.000002446 15 6 0.000000197 -0.000000930 -0.000001473 16 6 0.000000132 -0.000000681 -0.000000115 17 6 -0.000000328 0.000001734 0.000000526 18 6 0.000000309 -0.000001100 -0.000001441 19 6 0.000000087 -0.000000454 -0.000000038 20 6 -0.000000388 0.000002018 0.000000543 21 6 0.000000121 -0.000001475 0.000003531 22 6 0.000000506 -0.000002401 -0.000001833 23 6 -0.000000188 0.000000923 0.000000323 24 6 0.000000126 -0.000000391 -0.000001278 25 6 -0.000000298 0.000000301 0.000004654 26 6 0.000000230 -0.000001153 -0.000001598 27 6 -0.000000171 0.000001020 -0.000000779 28 6 0.000000139 -0.000000569 -0.000001342 29 6 -0.000000376 0.000001674 -0.000000660 30 6 -0.000000188 0.000000857 -0.000000880 31 6 -0.000000039 0.000001652 -0.000000829 32 1 0.000000282 -0.000001172 -0.000001751 33 1 0.000000194 -0.000001238 0.000001257 34 1 0.000000370 -0.000002151 0.000000918 35 1 -0.000000254 0.000001783 -0.000002139 36 1 -0.000000169 0.000001358 -0.000002432 37 1 0.000000024 0.000000605 -0.000003558 38 1 -0.000000323 0.000001379 0.000001587 39 1 -0.000000507 0.000002572 0.000000701 40 1 0.000000257 -0.000001306 -0.000000244 41 1 -0.000000600 0.000003075 0.000000786 42 1 0.000000388 -0.000002604 0.000003220 43 1 0.000000679 -0.000003303 -0.000002001 44 1 -0.000000417 0.000001074 0.000005437 45 1 0.000000500 -0.000002255 -0.000001998 46 1 -0.000000277 0.000001618 -0.000000576 47 1 0.000000293 -0.000001136 -0.000001647 48 1 -0.000000493 0.000002761 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005437 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000042 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= -1.09D-11 DEPred=-7.61D-12 R= 1.43D+00 Trust test= 1.43D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-4.19440894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56817 0.43183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.296935D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743837 2.565071 2 9 0 -3.543915 -1.092363 1.743319 3 9 0 -7.012264 -1.094054 -1.394642 4 8 0 -0.864935 0.257814 -1.278713 5 7 0 -2.114332 2.041056 0.697250 6 7 0 1.541052 -1.028288 0.241967 7 7 0 -1.823939 2.732771 -0.429246 8 7 0 -3.466209 3.759435 0.714446 9 7 0 8.629800 0.991824 -1.645797 10 6 0 -1.554003 -0.222508 -0.148058 11 6 0 -0.891256 -1.574430 0.258638 12 6 0 -1.417099 0.803487 1.000061 13 6 0 -3.033841 -0.459030 -0.479762 14 6 0 -0.807071 -2.534106 -0.932189 15 6 0 0.474436 -1.400001 0.874076 16 6 0 -3.958613 -0.880197 0.471253 17 6 0 -3.520150 -0.263913 -1.771322 18 6 0 2.646799 -0.984817 1.067100 19 6 0 -5.295199 -1.101234 0.199459 20 6 0 -4.854832 -0.472627 -2.096977 21 6 0 -3.095970 2.667843 1.360317 22 6 0 2.403130 -1.339578 2.362632 23 6 0 -5.719288 -0.887648 -1.100504 24 6 0 3.942753 -0.568976 0.499850 25 6 0 -2.662297 3.750471 -0.374555 26 6 0 5.123751 -0.629199 1.248016 27 6 0 4.000746 -0.101139 -0.816909 28 6 0 6.329864 -0.228406 0.701842 29 6 0 5.202454 0.301295 -1.373853 30 6 0 6.374299 0.240251 -0.615006 31 6 0 7.622239 0.655976 -1.185725 32 1 0 -1.536912 -2.014335 1.022461 33 1 0 -0.359594 1.030091 1.142987 34 1 0 -1.830289 0.414716 1.928979 35 1 0 -0.148695 -2.126457 -1.698745 36 1 0 -1.794597 -2.698539 -1.367321 37 1 0 -0.410374 -3.498515 -0.607849 38 1 0 -1.055016 1.212096 -1.357872 39 1 0 -2.820810 0.053002 -2.534428 40 1 0 -5.976132 -1.427338 0.975001 41 1 0 -5.224465 -0.319216 -3.103417 42 1 0 -3.498446 2.302321 2.294168 43 1 0 3.089276 -1.380418 3.194723 44 1 0 -2.688794 4.508200 -1.144608 45 1 0 5.108299 -0.998757 2.266731 46 1 0 3.087347 -0.056629 -1.396349 47 1 0 7.239457 -0.279436 1.288833 48 1 0 5.237930 0.664158 -2.394555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417495 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623916 4.258238 6.295287 0.000000 5 N 5.099327 3.599484 6.180183 2.940301 0.000000 6 N 2.557119 5.302363 8.708733 3.123347 4.794787 7 N 5.968018 4.723347 6.518841 2.786879 1.353436 8 N 7.173877 4.960298 6.370174 4.795900 2.186479 9 N 9.346068 12.807392 15.782526 9.530137 11.046589 10 C 3.869306 2.879879 5.666231 1.408512 2.480370 11 C 2.834293 3.077867 6.358524 2.391915 3.841879 12 C 3.690902 2.944491 6.375040 2.407375 1.452379 13 C 5.021832 2.367145 4.131357 2.419988 2.912265 14 C 3.907868 4.089900 6.386864 2.813938 5.029524 15 C 1.747039 4.122787 7.828880 3.029317 4.309740 16 C 5.222606 1.354674 3.584980 3.732063 3.462104 17 C 6.261441 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228465 9.968430 4.402186 5.653412 19 C 6.520806 2.334647 2.342973 4.864077 4.498855 20 C 7.398284 4.104930 2.352436 4.137920 4.651521 21 C 5.973702 3.806113 6.089255 4.213103 1.340199 22 C 1.716439 5.984313 10.140366 5.146969 5.882996 23 C 7.482401 3.586292 1.341979 4.990851 4.980455 24 C 3.982000 7.607256 11.130014 5.192372 6.598448 25 C 7.103112 5.358701 6.590312 4.030714 2.090724 26 C 4.704288 8.694152 12.429102 6.560145 7.734562 27 C 4.972034 8.028649 11.072761 4.900710 6.654010 28 C 6.077263 9.966073 13.533550 7.478244 8.743851 29 C 6.288564 9.389250 12.294176 6.068290 7.800743 30 C 6.761106 10.281465 13.475469 7.269616 8.776204 31 C 8.190989 11.675572 14.740249 8.497017 10.013234 32 H 2.769559 2.323302 6.055476 3.302971 4.109182 33 H 3.307903 3.873642 7.430314 2.591603 2.073605 34 H 3.421689 2.289600 6.338431 3.353478 2.059810 35 H 4.373710 4.944156 6.947439 2.524713 5.193524 36 H 4.778747 3.913566 5.458861 3.100346 5.179618 37 H 3.806118 4.597460 7.070037 3.842745 5.940842 38 H 5.232149 4.595927 6.388152 0.976243 2.456186 39 H 6.478037 4.487078 4.492565 2.333285 3.859432 40 H 6.916148 2.572587 2.607653 5.834664 5.198116 41 H 8.356036 5.187761 2.591623 4.761094 5.448751 42 H 5.871217 3.439387 6.122875 4.886806 2.129362 43 H 2.452216 6.796232 11.098891 6.191221 6.709799 44 H 8.040924 6.359061 7.080972 4.627119 3.131971 45 H 4.434233 8.668537 12.661863 7.058942 7.991879 46 H 4.900542 7.409716 10.152753 3.966515 5.986727 47 H 6.776526 10.823517 14.525020 8.518339 9.655466 48 H 7.110699 9.865504 12.416054 6.217329 8.093878 6 7 8 9 10 6 N 0.000000 7 N 5.091095 0.000000 8 N 6.943931 2.249249 0.000000 9 N 7.608867 10.667313 12.631067 0.000000 10 C 3.221920 2.980873 4.500701 10.364732 0.000000 11 C 2.492925 4.460387 5.940391 10.043060 1.559592 12 C 3.561006 2.435276 3.608054 10.391161 1.545828 13 C 4.666325 3.413796 4.405510 11.811229 1.534891 14 C 3.026518 5.387668 7.027879 10.099304 2.552696 15 C 1.294373 4.905199 6.494147 8.864567 2.558479 16 C 5.506435 4.292000 4.672021 12.901725 2.568706 17 C 5.500306 3.695729 4.729617 12.215315 2.549987 18 C 1.380366 6.003916 7.746041 6.860264 4.438971 19 C 6.836772 5.210039 5.218861 14.201812 3.858688 20 C 6.832770 4.716165 5.267136 13.571422 3.841395 21 C 6.034407 2.196545 1.321286 12.220452 3.606520 22 C 2.310260 6.499747 7.947678 7.763656 4.817708 23 C 7.384751 5.360201 5.474101 14.481923 4.324253 24 C 2.458788 6.709657 8.583351 5.385936 5.545643 25 C 6.394120 1.319677 1.353617 11.693487 4.130880 26 C 3.742611 7.898509 9.660860 4.826412 6.834239 27 C 2.833887 6.489090 8.544267 4.828019 5.596189 28 C 4.876886 8.748282 10.576676 3.505721 7.929548 29 C 4.217171 7.494969 9.563757 3.506777 6.886702 30 C 5.069898 8.570780 10.535069 2.591270 7.955511 31 C 6.469613 9.701321 11.670295 1.157428 9.276417 32 H 3.324954 4.972409 6.095366 10.932457 2.140340 33 H 2.942994 2.741412 4.157405 9.412119 2.159262 34 H 4.036609 3.306757 3.916435 11.069126 2.190085 35 H 2.797782 5.294352 7.174476 9.316032 2.829231 36 H 4.062769 5.511802 6.988094 11.061843 2.770418 37 H 3.260716 6.392103 7.985263 10.147178 3.500217 38 H 3.783963 1.940629 4.073977 9.691598 1.941836 39 H 5.282367 3.550592 4.970852 11.523347 2.715782 40 H 7.563375 6.043105 5.768034 15.035099 4.718909 41 H 7.580673 5.294279 5.856871 13.992289 4.713363 42 H 6.379736 3.225871 2.149358 12.819325 4.014983 43 H 3.352576 7.361465 8.691619 7.730173 5.837378 44 H 7.104005 2.100444 2.149675 11.862827 4.965930 45 H 4.101926 8.321569 9.928351 5.627722 7.128818 46 H 2.453411 5.730338 7.871906 5.646261 4.809145 47 H 5.841963 9.704140 11.456600 3.487292 8.910266 48 H 4.845877 7.616535 9.747239 3.488951 7.208556 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529364 0.000000 14 C 1.531709 3.904517 3.077196 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825871 4.481561 17 C 3.570612 3.639056 1.393805 3.635756 4.923976 18 C 3.676831 4.440472 5.910914 4.280966 2.220089 19 C 4.429687 4.394153 2.446938 4.845312 5.816619 20 C 4.740551 4.799804 2.435483 4.689435 6.171570 21 C 4.906255 2.534603 3.628648 6.128207 5.434297 22 C 3.915983 4.587317 6.198001 4.752697 2.437069 23 C 5.062492 5.077513 2.789383 5.183535 6.521020 24 C 4.943356 5.555347 7.045892 5.336038 3.586066 25 C 5.647307 3.482068 4.227175 6.576376 6.158370 26 C 6.168682 6.700507 8.340293 6.599743 4.727588 27 C 5.221022 5.785566 7.051749 5.389594 4.120841 28 C 7.358858 7.821073 9.440781 7.676076 5.973971 29 C 6.581541 7.050259 8.319498 6.659501 5.504702 30 C 7.539536 7.976939 9.435061 7.705176 6.302076 31 C 8.918548 9.301025 10.737489 9.016328 7.717571 32 H 1.092618 2.820458 2.629914 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148504 2.583266 34 H 2.761979 1.088466 2.830901 4.234243 3.117335 35 H 2.165059 4.180548 3.548282 1.089608 2.745075 36 H 2.173335 4.243959 2.709038 1.091597 3.443627 37 H 2.164290 4.701711 4.017145 1.092084 2.717122 38 H 3.225624 2.420313 2.734866 3.778454 3.760833 39 H 3.764695 3.876370 2.128195 3.649034 4.958605 40 H 5.137195 5.075627 3.422139 5.619743 6.451416 41 H 5.626338 5.709206 3.420811 5.397531 7.033209 42 H 5.096079 2.872842 3.941523 6.406552 5.613167 43 H 4.950038 5.467486 7.200233 5.791711 3.496165 44 H 6.496047 4.465614 5.023391 7.292468 6.999139 45 H 6.352834 6.887188 8.609819 6.897970 4.855221 46 H 4.568587 5.174226 6.202500 4.638947 3.713055 47 H 8.297398 8.728808 10.425970 8.646565 6.869731 48 H 7.043979 7.472098 8.564472 6.993529 6.134784 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633057 6.826975 0.000000 19 C 1.381734 2.781346 7.990099 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758081 4.310717 6.812290 4.515544 4.990894 22 C 6.652828 7.302867 1.365149 8.000024 8.562577 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907545 7.806805 1.474515 9.258147 9.173348 25 C 4.882510 4.336144 7.258637 5.549838 5.060485 26 C 9.118975 9.163343 2.508881 10.482214 10.525475 27 C 8.100475 7.582959 2.482649 9.404668 8.955325 28 C 10.311681 10.155815 3.777637 11.668604 11.532149 29 C 9.419421 8.749929 3.760812 10.707153 10.112906 30 C 10.450093 9.974535 4.269019 11.774553 11.348913 31 C 11.799218 11.195622 5.702844 13.109795 12.561108 32 H 2.730337 3.847393 4.308751 3.954214 4.807947 33 H 4.129572 4.489627 3.619947 5.458295 5.741314 34 H 2.886439 4.124123 4.769261 4.158719 5.113078 35 H 4.558238 3.852408 4.094878 5.580391 5.004146 36 H 3.371897 3.011337 5.346890 4.154564 3.853845 37 H 4.539830 4.635410 4.297724 5.500929 5.579132 38 H 4.019237 2.902831 4.940683 5.075030 4.221750 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634770 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696376 4.807727 7.076370 4.381816 5.368638 43 H 7.572335 8.342224 2.208861 8.907804 9.588276 44 H 5.766998 4.884361 7.970787 6.329740 5.514288 45 H 9.243739 9.554894 2.738301 10.607398 10.889571 46 H 7.335650 6.621373 2.669119 8.596795 7.983868 47 H 11.243938 11.186328 4.651800 12.608715 12.560767 48 H 9.755732 8.829139 4.627757 10.990556 10.160940 21 22 23 24 25 21 C 0.000000 22 C 6.877802 0.000000 23 C 5.057563 8.841449 0.000000 24 C 7.794936 2.536577 9.798864 0.000000 25 C 2.090439 7.685007 5.602173 7.940333 0.000000 26 C 8.857026 3.024696 11.097470 1.399334 9.079470 27 C 7.922812 3.767703 9.755926 1.398602 7.708872 28 C 9.882723 4.405924 12.201030 2.419729 9.891868 29 C 9.052076 4.948737 10.989666 2.419707 8.645792 30 C 9.974021 5.208874 12.155769 2.794667 9.697397 31 C 11.198658 6.619077 13.430800 4.228509 10.770588 32 H 4.946474 4.216074 4.823762 5.691126 6.037477 33 H 3.196438 3.838686 6.118602 4.634742 3.873737 34 H 2.646111 4.602981 5.098846 6.028107 4.138328 35 H 6.405436 4.860635 5.737949 4.898930 6.527630 36 H 6.158866 5.777562 4.330557 6.398324 6.582416 37 H 7.007858 4.626074 5.936658 5.362733 7.594298 38 H 3.697735 5.684361 5.121582 5.621481 3.161267 39 H 4.699164 7.294520 3.367809 7.439052 4.285027 40 H 5.021385 8.493836 2.159851 9.967289 6.293847 41 H 5.777364 9.439229 2.140006 9.853112 5.529353 42 H 1.080589 6.935180 5.160604 8.175291 3.149344 43 H 7.616478 1.079278 9.812370 2.940953 8.493901 44 H 3.134861 8.510284 6.188781 8.512308 1.080665 45 H 9.031920 2.728241 11.339633 2.159879 9.482284 46 H 7.297628 4.030390 8.850703 2.142379 6.971117 47 H 10.747680 5.066262 13.191207 3.402144 10.819045 48 H 9.357762 5.889132 11.141962 3.402305 8.718906 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806901 6.140786 8.073320 7.518212 8.387592 33 H 5.729865 4.912580 6.821091 6.148334 7.004263 34 H 7.064853 6.465832 8.276930 7.770524 8.591715 35 H 6.222850 4.700788 7.164994 5.885094 7.023193 36 H 7.680214 6.374593 8.740129 7.613000 8.713972 37 H 6.504133 5.571700 7.605242 6.821228 7.746625 38 H 6.954005 5.251472 7.800893 6.323428 7.529346 39 H 8.825437 7.036140 9.710174 8.110570 9.395173 40 H 11.131890 10.222908 12.367280 11.552752 12.563524 41 H 11.230167 9.506850 12.165146 10.587591 11.875880 42 H 9.166817 8.467190 10.273061 9.652158 10.496977 43 H 2.914290 4.308193 4.247705 5.307125 5.285071 44 H 9.651600 8.130396 10.352827 8.945524 10.031726 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323012 3.266364 0.000000 34 H 9.955395 2.609241 1.777474 0.000000 35 H 8.269978 3.056907 4.252495 4.737690 0.000000 36 H 9.998127 2.499119 4.718427 4.534228 1.773728 37 H 9.061821 2.475841 4.855540 4.874939 1.772307 38 H 8.696761 4.038326 2.602121 3.469907 3.476140 39 H 10.547031 4.309727 4.531630 4.586281 3.548043 40 H 13.925683 4.478114 6.132917 4.635866 6.449552 41 H 13.025604 5.787431 6.596935 6.114254 5.568004 42 H 11.768167 4.909010 3.577175 2.545420 6.839464 43 H 6.624424 5.149969 4.681333 5.387647 5.914986 44 H 11.007213 6.968966 4.770273 5.190431 7.125858 45 H 4.580119 6.836551 5.939435 7.089146 6.680770 46 H 4.595369 5.573780 4.417080 5.955092 3.853258 47 H 2.673005 8.950167 7.712439 9.118769 8.180581 48 H 2.673250 8.046664 6.631771 8.289445 6.106342 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979967 4.813310 0.000000 39 H 3.160100 4.704804 2.417812 0.000000 40 H 4.958595 6.145963 6.051967 4.946065 0.000000 41 H 4.520974 6.285800 4.772437 2.497970 4.292602 42 H 6.427924 7.183842 4.527289 5.369727 4.667921 43 H 6.811894 5.585108 6.680001 8.355058 9.333327 44 H 7.265416 8.341870 3.684972 4.668813 7.108442 45 H 7.984082 6.705800 7.484121 9.328885 11.167671 46 H 5.551027 4.970147 4.332472 6.017771 9.468305 47 H 9.722208 8.513506 8.833346 10.767396 13.269061 48 H 7.862530 7.240407 6.401259 8.083092 11.894682 41 42 43 44 45 41 H 0.000000 42 H 6.243839 0.000000 43 H 10.483846 7.600767 0.000000 44 H 5.794007 4.164927 9.321573 0.000000 45 H 11.664746 9.218131 2.254615 10.136985 0.000000 46 H 8.489362 7.909314 4.778113 7.366468 4.288357 47 H 13.215249 11.089578 4.697722 11.287749 2.452660 48 H 10.532390 10.049477 6.327482 8.897865 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747188 0.0627368 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4855712751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 -0.000000 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1317 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2281 79. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000574 -0.000002760 -0.000002007 2 9 0.000000374 -0.000002009 -0.000000411 3 9 -0.000000241 0.000001208 0.000000346 4 8 -0.000000281 0.000001269 0.000000514 5 7 0.000000022 -0.000000951 0.000002763 6 7 0.000000172 -0.000000132 -0.000001307 7 7 -0.000000204 0.000000352 0.000003325 8 7 0.000000026 -0.000000821 0.000004718 9 7 -0.000000335 0.000002165 -0.000000583 10 6 -0.000000011 0.000000090 0.000000218 11 6 0.000000097 -0.000000269 -0.000001365 12 6 0.000000162 -0.000001079 0.000001175 13 6 -0.000000078 0.000000364 0.000000124 14 6 -0.000000052 0.000000916 -0.000002481 15 6 0.000000198 -0.000001009 -0.000001398 16 6 0.000000078 -0.000000718 0.000000054 17 6 -0.000000332 0.000001708 0.000000515 18 6 0.000000130 -0.000001053 -0.000001548 19 6 0.000000135 -0.000000420 0.000000026 20 6 -0.000000433 0.000002011 0.000000579 21 6 0.000000251 -0.000001706 0.000003518 22 6 0.000000566 -0.000002493 -0.000001764 23 6 -0.000000171 0.000000947 0.000000186 24 6 0.000000143 -0.000000405 -0.000001325 25 6 -0.000000273 0.000000332 0.000004689 26 6 0.000000337 -0.000001145 -0.000001595 27 6 -0.000000162 0.000000990 -0.000000828 28 6 0.000000129 -0.000000485 -0.000001395 29 6 -0.000000218 0.000001638 -0.000000583 30 6 -0.000000103 0.000000941 -0.000000971 31 6 -0.000000386 0.000001443 -0.000000647 32 1 0.000000297 -0.000001181 -0.000001752 33 1 0.000000180 -0.000001260 0.000001284 34 1 0.000000361 -0.000002165 0.000000881 35 1 -0.000000251 0.000001787 -0.000002139 36 1 -0.000000156 0.000001369 -0.000002426 37 1 0.000000012 0.000000613 -0.000003543 38 1 -0.000000292 0.000001390 0.000001617 39 1 -0.000000489 0.000002550 0.000000722 40 1 0.000000233 -0.000001288 -0.000000245 41 1 -0.000000612 0.000003079 0.000000798 42 1 0.000000334 -0.000002608 0.000003264 43 1 0.000000702 -0.000003301 -0.000001997 44 1 -0.000000381 0.000001091 0.000005429 45 1 0.000000476 -0.000002224 -0.000001979 46 1 -0.000000271 0.000001562 -0.000000579 47 1 0.000000250 -0.000001070 -0.000001643 48 1 -0.000000507 0.000002736 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005429 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000061 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= -2.64D-11 DEPred=-5.30D-12 R= 4.98D+00 Trust test= 4.98D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-9.28538906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 -0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94246 -0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 0.00000 0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 -0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A40 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 -0.00000 0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 0.00000 0.00000 0.00000 0.00000 2.13087 A43 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A46 2.07484 -0.00000 0.00000 -0.00000 -0.00000 2.07484 A47 2.20837 -0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 -0.00000 0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 -0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A55 2.14383 0.00000 0.00000 0.00000 0.00000 2.14383 A56 2.21121 -0.00000 0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 -0.00000 0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 0.00000 0.00000 -0.00000 -0.00000 2.11000 A59 2.24979 0.00000 0.00000 0.00000 0.00000 2.24979 A60 2.06847 -0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 0.00000 0.00000 0.00000 0.00000 2.13127 A63 2.12227 0.00000 0.00000 0.00000 0.00000 2.12228 A64 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A66 1.99955 -0.00000 0.00000 0.00000 0.00000 1.99955 A67 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 -0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07412 0.00000 0.00000 -0.00000 -0.00000 2.07412 A72 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10835 A73 2.07450 -0.00000 0.00000 -0.00000 -0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A75 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09339 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D11 1.10874 -0.00000 0.00000 -0.00000 -0.00000 1.10873 D12 -3.11478 -0.00000 0.00000 -0.00000 -0.00000 -3.11479 D13 2.12783 0.00000 0.00000 0.00000 0.00000 2.12783 D14 -2.06600 0.00000 0.00000 0.00000 0.00000 -2.06599 D15 -0.00633 0.00000 0.00000 0.00000 0.00000 -0.00633 D16 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D18 -3.11583 -0.00000 0.00000 -0.00001 -0.00001 -3.11583 D19 0.03123 -0.00000 0.00000 -0.00001 -0.00001 0.03123 D20 -0.00661 -0.00000 0.00000 -0.00000 -0.00000 -0.00661 D21 -3.12021 -0.00000 0.00000 -0.00001 -0.00001 -3.12022 D22 0.00308 0.00000 0.00000 0.00000 0.00000 0.00309 D23 -3.13378 0.00000 0.00000 0.00001 0.00001 -3.13378 D24 0.00449 -0.00000 0.00000 0.00000 0.00000 0.00449 D25 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D26 0.00675 0.00000 0.00000 -0.00000 -0.00000 0.00675 D27 -3.14058 -0.00000 0.00000 0.00000 0.00000 -3.14057 D28 -0.00711 0.00000 0.00000 -0.00000 -0.00000 -0.00712 D29 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D30 -0.91078 0.00000 0.00000 0.00001 0.00001 -0.91077 D31 1.25731 0.00000 0.00000 0.00001 0.00001 1.25732 D32 -2.97767 -0.00000 0.00000 0.00001 0.00001 -2.97766 D33 -2.98016 0.00000 0.00000 0.00001 0.00001 -2.98015 D34 -0.81207 0.00000 0.00000 0.00001 0.00001 -0.81206 D35 1.23613 0.00000 0.00000 0.00001 0.00001 1.23614 D36 1.18263 0.00000 0.00000 0.00001 0.00001 1.18265 D37 -2.93246 0.00000 0.00000 0.00001 0.00001 -2.93245 D38 -0.88426 0.00000 0.00000 0.00001 0.00001 -0.88425 D39 1.16944 -0.00000 0.00000 -0.00001 -0.00001 1.16943 D40 -0.91659 0.00000 0.00000 -0.00001 -0.00001 -0.91660 D41 -3.01852 0.00000 0.00000 -0.00001 -0.00001 -3.01853 D42 -3.06351 -0.00000 0.00000 -0.00001 -0.00001 -3.06352 D43 1.13364 -0.00000 0.00000 -0.00001 -0.00001 1.13363 D44 -0.96829 -0.00000 0.00000 -0.00001 -0.00001 -0.96830 D45 -0.95309 0.00000 0.00000 -0.00001 -0.00001 -0.95310 D46 -3.03912 0.00000 0.00000 -0.00001 -0.00001 -3.03913 D47 1.14213 0.00000 0.00000 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0.95528 0.00000 0.00000 0.00002 0.00002 0.95530 D67 -0.09337 0.00000 0.00000 0.00002 0.00002 -0.09335 D68 3.01833 0.00000 0.00000 0.00002 0.00002 3.01835 D69 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D70 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D71 3.13669 0.00000 0.00000 -0.00000 -0.00000 3.13669 D72 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D73 3.14037 0.00000 0.00000 0.00000 0.00000 3.14038 D74 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D75 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D76 -3.12983 0.00000 0.00000 -0.00000 -0.00000 -3.12984 D77 -3.13914 -0.00000 0.00000 -0.00000 -0.00000 -3.13914 D78 0.00262 -0.00000 0.00000 0.00000 0.00000 0.00262 D79 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D83 3.13258 0.00000 0.00000 0.00000 0.00000 3.13258 D84 -0.00782 0.00000 0.00000 0.00000 0.00000 -0.00782 D85 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D86 -3.13368 0.00000 0.00000 -0.00000 -0.00000 -3.13369 D87 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D88 0.00276 -0.00000 0.00000 -0.00001 -0.00001 0.00275 D89 -3.03090 -0.00000 0.00000 -0.00006 -0.00006 -3.03096 D90 0.11140 -0.00000 0.00000 -0.00005 -0.00005 0.11135 D91 0.11604 -0.00000 0.00000 -0.00006 -0.00006 0.11599 D92 -3.02484 -0.00000 0.00000 -0.00005 -0.00005 -3.02489 D93 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D96 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D97 3.14100 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D100 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D101 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13574 D102 0.01327 0.00000 0.00000 -0.00000 -0.00000 0.01327 D103 0.00514 0.00000 0.00000 -0.00000 -0.00000 0.00514 D104 -3.12903 -0.00000 0.00000 -0.00001 -0.00001 -3.12904 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00407 -0.00000 0.00000 0.00000 0.00000 -0.00407 D108 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D109 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00278 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13149 0.00000 0.00000 0.00001 0.00001 3.13150 D112 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00646 D113 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.861207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747301 -1.743910 2.565050 2 9 0 -3.543905 -1.092363 1.743327 3 9 0 -7.012287 -1.094001 -1.394597 4 8 0 -0.864938 0.257780 -1.278733 5 7 0 -2.114291 2.041045 0.697232 6 7 0 1.541042 -1.028309 0.241960 7 7 0 -1.823887 2.732755 -0.429263 8 7 0 -3.466135 3.759450 0.714432 9 7 0 8.629765 0.991928 -1.645762 10 6 0 -1.554001 -0.222530 -0.148070 11 6 0 -0.891265 -1.574458 0.258624 12 6 0 -1.417077 0.803466 1.000044 13 6 0 -3.033845 -0.459036 -0.479760 14 6 0 -0.807085 -2.534133 -0.932204 15 6 0 0.474429 -1.400040 0.874063 16 6 0 -3.958614 -0.880190 0.471265 17 6 0 -3.520164 -0.263912 -1.771314 18 6 0 2.646789 -0.984847 1.067094 19 6 0 -5.295205 -1.101207 0.199485 20 6 0 -4.854854 -0.472607 -2.096956 21 6 0 -3.095916 2.667851 1.360302 22 6 0 2.403123 -1.339638 2.362618 23 6 0 -5.719305 -0.887614 -1.100473 24 6 0 3.942739 -0.568980 0.499853 25 6 0 -2.662225 3.750470 -0.374570 26 6 0 5.123728 -0.629145 1.248038 27 6 0 4.000736 -0.101174 -0.816917 28 6 0 6.329836 -0.228327 0.701871 29 6 0 5.202439 0.301286 -1.373854 30 6 0 6.374275 0.240299 -0.614988 31 6 0 7.622209 0.656054 -1.185698 32 1 0 -1.536923 -2.014361 1.022447 33 1 0 -0.359568 1.030054 1.142967 34 1 0 -1.830270 0.414703 1.928964 35 1 0 -0.148704 -2.126488 -1.698758 36 1 0 -1.794612 -2.698556 -1.367339 37 1 0 -0.410398 -3.498546 -0.607865 38 1 0 -1.055000 1.212067 -1.357889 39 1 0 -2.820828 0.052994 -2.534428 40 1 0 -5.976136 -1.427301 0.975034 41 1 0 -5.224495 -0.319190 -3.103392 42 1 0 -3.498398 2.302337 2.294154 43 1 0 3.089270 -1.380495 3.194708 44 1 0 -2.688709 4.508201 -1.144623 45 1 0 5.108274 -0.998673 2.266763 46 1 0 3.087344 -0.056707 -1.396371 47 1 0 7.239422 -0.279309 1.288877 48 1 0 5.237919 0.664125 -2.394564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417486 0.000000 3 F 8.735696 4.677205 0.000000 4 O 4.623931 4.258239 6.295287 0.000000 5 N 5.099347 3.599494 6.180180 2.940299 0.000000 6 N 2.557119 5.302348 8.708736 3.123343 4.794754 7 N 5.968035 4.723360 6.518851 2.786877 1.353436 8 N 7.173897 4.960318 6.370179 4.795896 2.186479 9 N 9.346069 12.807359 15.782522 9.530114 11.046494 10 C 3.869316 2.879880 5.666231 1.408511 2.480370 11 C 2.834292 3.077866 6.358529 2.391915 3.841879 12 C 3.690921 2.944492 6.375035 2.407376 1.452379 13 C 5.021835 2.367145 4.131357 2.419988 2.912267 14 C 3.907858 4.089908 6.386886 2.813931 5.029524 15 C 1.747038 4.122777 7.828882 3.029323 4.309734 16 C 5.222602 1.354674 3.584980 3.732063 3.462110 17 C 6.261446 3.611038 3.609139 2.750459 3.658282 18 C 2.535371 6.228446 9.968430 4.402187 5.653380 19 C 6.520800 2.334647 2.342973 4.864077 4.498857 20 C 7.398286 4.104930 2.352437 4.137920 4.651517 21 C 5.973723 3.806128 6.089250 4.213099 1.340199 22 C 1.716439 5.984297 10.140363 5.146980 5.882989 23 C 7.482399 3.586292 1.341979 4.990850 4.980454 24 C 3.982000 7.607233 11.130013 5.192366 6.598395 25 C 7.103129 5.358720 6.590326 4.030711 2.090724 26 C 4.704289 8.694121 12.429098 6.560132 7.734483 27 C 4.972034 8.028631 11.072764 4.900705 6.653970 28 C 6.077264 9.966040 13.533545 7.478226 8.743761 29 C 6.288565 9.389229 12.294178 6.068279 7.800687 30 C 6.761107 10.281436 13.475466 7.269599 8.776125 31 C 8.190990 11.675541 14.740245 8.496997 10.013145 32 H 2.769557 2.323300 6.055475 3.302971 4.109189 33 H 3.307923 3.873640 7.430310 2.591609 2.073604 34 H 3.421708 2.289597 6.338419 3.353478 2.059811 35 H 4.373699 4.944164 6.947468 2.524708 5.193519 36 H 4.778739 3.913582 5.458890 3.100333 5.179620 37 H 3.806100 4.597465 7.070058 3.842741 5.940842 38 H 5.232163 4.595931 6.388159 0.976243 2.456182 39 H 6.478045 4.487078 4.492565 2.333283 3.859426 40 H 6.916140 2.572587 2.607652 5.834664 5.198119 41 H 8.356040 5.187761 2.591623 4.761093 5.448745 42 H 5.871239 3.439399 6.122860 4.886803 2.129362 43 H 2.452216 6.796215 11.098886 6.191234 6.709797 44 H 8.040940 6.359082 7.080994 4.627116 3.131971 45 H 4.434235 8.668504 12.661858 7.058929 7.991793 46 H 4.900542 7.409706 10.152760 3.966519 5.986714 47 H 6.776527 10.823480 14.525012 8.518318 9.655363 48 H 7.110699 9.865486 12.416057 6.217319 8.093831 6 7 8 9 10 6 N 0.000000 7 N 5.091060 0.000000 8 N 6.943896 2.249249 0.000000 9 N 7.608866 10.667202 12.630934 0.000000 10 C 3.221909 2.980875 4.500703 10.364704 0.000000 11 C 2.492925 4.460387 5.940394 10.043059 1.559592 12 C 3.560977 2.435276 3.608054 10.391095 1.545828 13 C 4.666320 3.413807 4.405519 11.811210 1.534891 14 C 3.026528 5.387666 7.027883 10.099328 2.552696 15 C 1.294373 4.905191 6.494140 8.864567 2.558478 16 C 5.506427 4.292013 4.672036 12.901702 2.568707 17 C 5.500308 3.695737 4.729619 12.215306 2.549987 18 C 1.380366 6.003881 7.746003 6.860265 4.438962 19 C 6.836768 5.210052 5.218875 14.201794 3.858688 20 C 6.832775 4.716174 5.267138 13.571418 3.841395 21 C 6.034374 2.196545 1.321286 12.220341 3.606520 22 C 2.310260 6.499738 7.947667 7.763658 4.817709 23 C 7.384752 5.360212 5.474108 14.481914 4.324253 24 C 2.458788 6.709597 8.583284 5.385937 5.545628 25 C 6.394083 1.319677 1.353617 11.693354 4.130883 26 C 3.742614 7.898422 9.660758 4.826412 6.834217 27 C 2.833883 6.489042 8.544215 4.828019 5.596177 28 C 4.876888 8.748181 10.576558 3.505721 7.929522 29 C 4.217168 7.494902 9.563682 3.506777 6.886684 30 C 5.069898 8.570688 10.534963 2.591270 7.955488 31 C 6.469612 9.701217 11.670173 1.157428 9.276391 32 H 3.324956 4.972415 6.095377 10.932459 2.140341 33 H 2.942956 2.741409 4.157403 9.412045 2.159263 34 H 4.036584 3.306757 3.916436 11.069065 2.190083 35 H 2.797790 5.294346 7.174476 9.316054 2.829231 36 H 4.062777 5.511803 6.988104 11.061864 2.770417 37 H 3.260735 6.392101 7.985267 10.147223 3.500217 38 H 3.783944 1.940625 4.073972 9.691543 1.941837 39 H 5.282372 3.550595 4.970848 11.523342 2.715781 40 H 7.563370 6.043119 5.768050 15.035079 4.718910 41 H 7.580681 5.294286 5.856869 13.992292 4.713363 42 H 6.379706 3.225871 2.149358 12.819222 4.014983 43 H 3.352576 7.361460 8.691613 7.730176 5.837381 44 H 7.103967 2.100444 2.149676 11.862680 4.965933 45 H 4.101932 8.321476 9.928240 5.627722 7.128796 46 H 2.453403 5.730322 7.871889 5.646261 4.809141 47 H 5.841966 9.704025 11.456462 3.487292 8.910238 48 H 4.845873 7.616478 9.747176 3.488951 7.208541 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525871 2.529362 0.000000 14 C 1.531710 3.904516 3.077205 0.000000 15 C 1.508080 2.906734 3.876378 2.488181 0.000000 16 C 3.152118 3.094142 1.391767 3.825883 4.481557 17 C 3.570615 3.639052 1.393805 3.635768 4.923980 18 C 3.676832 4.440446 5.910908 4.280973 2.220089 19 C 4.429690 4.394150 2.446938 4.845329 5.816617 20 C 4.740555 4.799800 2.435483 4.689452 6.171575 21 C 4.906257 2.534604 3.628650 6.128210 5.434291 22 C 3.915983 4.587312 6.197999 4.752695 2.437069 23 C 5.062496 5.077509 2.789383 5.183555 6.521021 24 C 4.943357 5.555307 7.045882 5.336051 3.586066 25 C 5.647309 3.482067 4.227187 6.576377 6.158363 26 C 6.168687 6.700448 8.340277 6.599771 4.727591 27 C 5.221018 5.785536 7.051743 5.389595 4.120838 28 C 7.358861 7.821008 9.440763 7.676106 5.973973 29 C 6.581537 7.050218 8.319488 6.659508 5.504700 30 C 7.539537 7.976882 9.435045 7.705196 6.302076 31 C 8.918548 9.300962 10.737471 9.016350 7.717571 32 H 1.092618 2.820464 2.629911 2.150229 2.108304 33 H 2.801472 1.090914 3.464446 4.148498 2.583257 34 H 2.761979 1.088466 2.830895 4.234245 3.117330 35 H 2.165059 4.180543 3.548294 1.089608 2.745074 36 H 2.173335 4.243960 2.709049 1.091598 3.443627 37 H 2.164290 4.701711 4.017151 1.092084 2.717123 38 H 3.225622 2.420311 2.734872 3.778449 3.760832 39 H 3.764698 3.876367 2.128195 3.649041 4.958612 40 H 5.137199 5.075625 3.422139 5.619761 6.451412 41 H 5.626342 5.709201 3.420811 5.397549 7.033215 42 H 5.096083 2.872843 3.941520 6.406558 5.613163 43 H 4.950037 5.467486 7.200232 5.791707 3.496165 44 H 6.496048 4.465613 5.023406 7.292468 6.999131 45 H 6.352843 6.887125 8.609802 6.898007 4.855227 46 H 4.568578 5.174216 6.202500 4.638930 3.713050 47 H 8.297403 8.728734 10.425948 8.646601 6.869734 48 H 7.043972 7.472064 8.564464 6.993527 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633047 6.826977 0.000000 19 C 1.381734 2.781346 7.990091 0.000000 20 C 2.750477 1.389601 8.157710 2.421299 0.000000 21 C 3.758088 4.310712 6.812256 4.515547 4.990888 22 C 6.652819 7.302870 1.365150 8.000016 8.562579 23 C 2.360180 2.382279 8.642878 1.383971 1.382926 24 C 7.907531 7.806804 1.474515 9.258137 9.173349 25 C 4.882528 4.336153 7.258598 5.549856 5.060495 26 C 9.118954 9.163338 2.508883 10.482198 10.525473 27 C 8.100465 7.582962 2.482649 9.404662 8.955330 28 C 10.311659 10.155807 3.777638 11.668586 11.532146 29 C 9.419408 8.749928 3.760812 10.707144 10.112909 30 C 10.450073 9.974530 4.269020 11.774539 11.348911 31 C 11.799196 11.195614 5.702845 13.109779 12.561105 32 H 2.730335 3.847391 4.308752 3.954213 4.807945 33 H 4.129570 4.489627 3.619913 5.458291 5.741313 34 H 2.886431 4.124115 4.769237 4.158709 5.113067 35 H 4.558253 3.852427 4.094883 5.580412 5.004171 36 H 3.371916 3.011348 5.346896 4.154590 3.853864 37 H 4.539839 4.635420 4.297739 5.500944 5.579147 38 H 4.019243 2.902839 4.940669 5.075036 4.221757 39 H 3.346577 1.082517 6.628944 3.863807 2.145903 40 H 2.150235 3.863638 8.634760 1.082349 3.406734 41 H 3.833451 2.163846 8.932702 3.394930 1.083091 42 H 3.696376 4.807716 7.076339 4.381810 5.368624 43 H 7.572325 8.342227 2.208861 8.907794 9.588277 44 H 5.767019 4.884375 7.970747 6.329764 5.514305 45 H 9.243717 9.554888 2.738303 10.607381 10.889568 46 H 7.335646 6.621381 2.669118 8.596794 7.983877 47 H 11.243912 11.186318 4.651801 12.608694 12.560761 48 H 9.755721 8.829140 4.627756 10.990550 10.160944 21 22 23 24 25 21 C 0.000000 22 C 6.877793 0.000000 23 C 5.057560 8.841446 0.000000 24 C 7.794878 2.536578 9.798861 0.000000 25 C 2.090439 7.684995 5.602188 7.940266 0.000000 26 C 8.856937 3.024695 11.097463 1.399334 9.079370 27 C 7.922768 3.767705 9.755926 1.398602 7.708819 28 C 9.882620 4.405924 12.201021 2.419729 9.891750 29 C 9.052013 4.948740 10.989665 2.419707 8.645715 30 C 9.973931 5.208876 12.155763 2.794668 9.697290 31 C 11.198556 6.619078 13.430793 4.228510 10.770466 32 H 4.946485 4.216073 4.823761 5.691127 6.037486 33 H 3.196437 3.838679 6.118599 4.634691 3.873734 34 H 2.646112 4.602976 5.098835 6.028070 4.138329 35 H 6.405434 4.860631 5.737974 4.898942 6.527626 36 H 6.158874 5.777561 4.330582 6.398335 6.582422 37 H 7.007862 4.626073 5.936676 5.362760 7.594299 38 H 3.697730 5.684363 5.121589 5.621452 3.161263 39 H 4.699156 7.294528 3.367809 7.439056 4.285029 40 H 5.021391 8.493824 2.159850 9.967276 6.293867 41 H 5.777354 9.439234 2.140006 9.853119 5.529361 42 H 1.080589 6.935172 5.160592 8.175237 3.149344 43 H 7.616474 1.079278 9.812365 2.940954 8.493895 44 H 3.134861 8.510271 6.188803 8.512237 1.080665 45 H 9.031822 2.728239 11.339624 2.159879 9.482176 46 H 7.297613 4.030393 8.850708 2.142379 6.971099 47 H 10.747561 5.066261 13.191196 3.402144 10.818909 48 H 9.357710 5.889135 11.141962 3.402305 8.718840 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806907 6.140783 8.073326 7.518210 8.387594 33 H 5.729793 4.912543 6.821013 6.148286 7.004196 34 H 7.064798 6.465805 8.276870 7.770488 8.591663 35 H 6.222876 4.700787 7.165021 5.885099 7.023211 36 H 7.680240 6.374592 8.740155 7.613003 8.713989 37 H 6.504182 5.571709 7.605294 6.821246 7.746664 38 H 6.953962 5.251449 7.800842 6.323395 7.529300 39 H 8.825436 7.036146 9.710171 8.110573 9.395172 40 H 11.131872 10.222900 12.367259 11.552741 12.563507 41 H 11.230171 9.506860 12.165149 10.587599 11.875885 42 H 9.166734 8.467150 10.272965 9.652101 10.496893 43 H 2.914287 4.308197 4.247705 5.307130 5.285074 44 H 9.651493 8.130339 10.352700 8.945441 10.031609 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792688 0.000000 33 H 8.322940 3.266367 0.000000 34 H 9.955338 2.609249 1.777474 0.000000 35 H 8.269998 3.056907 4.252485 4.737688 0.000000 36 H 9.998146 2.499120 4.718423 4.534233 1.773728 37 H 9.061864 2.475839 4.855534 4.874942 1.772307 38 H 8.696709 4.038327 2.602121 3.469905 3.476134 39 H 10.547027 4.309724 4.531631 4.586274 3.548060 40 H 13.925664 4.478113 6.132914 4.635857 6.449572 41 H 13.025608 5.787429 6.596934 6.114243 5.568032 42 H 11.768072 4.909022 3.577175 2.545422 6.839465 43 H 6.624427 5.149968 4.681332 5.387645 5.914980 44 H 11.007078 6.968975 4.770269 5.190432 7.125854 45 H 4.580119 6.836563 5.939356 7.089086 6.680804 46 H 4.595369 5.573772 4.417068 5.955083 3.853238 47 H 2.673005 8.950175 7.712352 9.118700 8.180614 48 H 2.673249 8.046659 6.631734 8.289415 6.106339 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979960 4.813306 0.000000 39 H 3.160101 4.704811 2.417818 0.000000 40 H 4.958623 6.145979 6.051973 4.946065 0.000000 41 H 4.520991 6.285816 4.772444 2.497971 4.292602 42 H 6.427934 7.183849 4.527284 5.369715 4.667918 43 H 6.811891 5.585103 6.680006 8.355067 9.333313 44 H 7.265422 8.341870 3.684968 4.668820 7.108467 45 H 7.984117 6.705862 7.484077 9.328885 11.167651 46 H 5.551009 4.970130 4.332468 6.017782 9.468303 47 H 9.722243 8.513569 8.833289 10.767391 13.269037 48 H 7.862525 7.240414 6.401231 8.083096 11.894674 41 42 43 44 45 41 H 0.000000 42 H 6.243822 0.000000 43 H 10.483850 7.600764 0.000000 44 H 5.794022 4.164927 9.321565 0.000000 45 H 11.664749 9.218038 2.254605 10.136871 0.000000 46 H 8.489375 7.909302 4.778119 7.366448 4.288357 47 H 13.215250 11.089466 4.697719 11.287602 2.452660 48 H 10.532400 10.049430 6.327489 8.897792 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747180 0.0627372 0.0596138 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4867528127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 -0.000000 0.000002 Rot= 1.000000 -0.000002 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1350 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2258 2097. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002677 -0.000001811 2 9 0.000000394 -0.000002060 -0.000000267 3 9 -0.000000134 0.000001175 0.000000315 4 8 -0.000000186 0.000001292 0.000000529 5 7 0.000000296 -0.000000912 0.000002774 6 7 -0.000000018 -0.000000070 -0.000001307 7 7 -0.000000319 0.000000385 0.000003377 8 7 0.000000027 -0.000001142 0.000004792 9 7 -0.000000382 0.000002002 -0.000000590 10 6 -0.000000014 0.000000115 0.000000114 11 6 0.000000206 -0.000000561 -0.000001475 12 6 0.000000144 -0.000001194 0.000001421 13 6 -0.000000035 0.000000359 0.000000190 14 6 -0.000000132 0.000000951 -0.000002461 15 6 0.000000292 -0.000000981 -0.000001484 16 6 0.000000028 -0.000000673 -0.000000168 17 6 -0.000000392 0.000001730 0.000000468 18 6 0.000000371 -0.000001262 -0.000001472 19 6 0.000000158 -0.000000472 0.000000019 20 6 -0.000000366 0.000002035 0.000000558 21 6 -0.000000062 -0.000001440 0.000003549 22 6 0.000000463 -0.000002298 -0.000001836 23 6 -0.000000294 0.000000921 0.000000274 24 6 0.000000122 -0.000000360 -0.000001224 25 6 -0.000000196 0.000000481 0.000004556 26 6 0.000000300 -0.000001100 -0.000001540 27 6 -0.000000122 0.000001071 -0.000001002 28 6 0.000000145 -0.000000565 -0.000001344 29 6 -0.000000414 0.000001654 -0.000000607 30 6 -0.000000135 0.000000855 -0.000000954 31 6 -0.000000234 0.000001629 -0.000000650 32 1 0.000000305 -0.000001096 -0.000001771 33 1 0.000000175 -0.000001264 0.000001197 34 1 0.000000390 -0.000002116 0.000000923 35 1 -0.000000253 0.000001785 -0.000002147 36 1 -0.000000172 0.000001386 -0.000002412 37 1 -0.000000005 0.000000621 -0.000003549 38 1 -0.000000385 0.000001355 0.000001605 39 1 -0.000000498 0.000002578 0.000000694 40 1 0.000000259 -0.000001316 -0.000000233 41 1 -0.000000604 0.000003071 0.000000762 42 1 0.000000423 -0.000002591 0.000003207 43 1 0.000000694 -0.000003325 -0.000001992 44 1 -0.000000434 0.000001093 0.000005430 45 1 0.000000516 -0.000002260 -0.000002007 46 1 -0.000000245 0.000001607 -0.000000567 47 1 0.000000293 -0.000001151 -0.000001616 48 1 -0.000000514 0.000002737 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005430 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000061 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 1.14D-11 DEPred=-2.86D-11 R=-3.97D-01 Trust test=-3.97D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-7.77302519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058868D-03 Quartic linear search produced a step of -0.66287. Iteration 1 RMS(Cart)= 0.00003088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 0.00000 -0.00000 1.84483 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 -0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 -0.00000 0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 -0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 0.00000 -0.00000 2.57976 R33 2.78643 0.00000 -0.00000 0.00000 -0.00000 2.78643 R34 2.61533 0.00000 -0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 -0.00000 0.00000 -0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 -0.00000 0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 -0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 0.00000 -0.00000 1.56096 A2 1.87882 -0.00000 -0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 -0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 -0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 0.00000 1.92916 A12 1.92200 0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A14 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 0.00000 -0.00000 0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 -0.00000 0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 -0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 0.00000 0.00000 -0.00000 0.00000 1.94246 A26 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 0.00000 -0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 0.00000 2.11189 A29 2.03054 -0.00000 -0.00000 0.00000 0.00000 2.03054 A30 1.92384 0.00000 0.00000 -0.00000 0.00000 1.92384 A31 1.93324 -0.00000 -0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89636 0.00000 -0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 -0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 -0.00000 -0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 0.00000 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1.92338 A58 2.11000 -0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 -0.00000 -0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 0.00000 0.00000 -0.00000 0.00000 2.06847 A61 2.08345 -0.00000 -0.00000 0.00000 -0.00000 2.08345 A62 2.13127 0.00000 -0.00000 0.00000 -0.00000 2.13127 A63 2.12228 -0.00000 -0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 0.00000 0.00000 -0.00000 0.00000 2.08630 A65 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 -0.00000 -0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 0.00000 0.00000 -0.00000 0.00000 2.12559 A68 2.15804 0.00000 -0.00000 0.00000 0.00000 2.15804 A69 2.10863 -0.00000 -0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 0.00000 -0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 -0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10835 -0.00000 -0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 0.00000 -0.00000 0.00000 0.00000 2.10033 A75 2.09045 -0.00000 -0.00000 -0.00000 -0.00000 2.09045 A76 2.09934 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D118 -3.14090 0.00000 0.00000 -0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 -0.00000 0.00000 0.00000 0.00176 D122 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D123 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.673937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743863 2.565067 2 9 0 -3.543915 -1.092356 1.743324 3 9 0 -7.012272 -1.094025 -1.394628 4 8 0 -0.864932 0.257794 -1.278719 5 7 0 -2.114312 2.041050 0.697241 6 7 0 1.541047 -1.028303 0.241965 7 7 0 -1.823915 2.732760 -0.429256 8 7 0 -3.466174 3.759440 0.714436 9 7 0 8.629778 0.991882 -1.645784 10 6 0 -1.554001 -0.222521 -0.148061 11 6 0 -0.891261 -1.574445 0.258637 12 6 0 -1.417088 0.803477 1.000054 13 6 0 -3.033842 -0.459034 -0.479761 14 6 0 -0.807079 -2.534124 -0.932189 15 6 0 0.474433 -1.400020 0.874074 16 6 0 -3.958615 -0.880190 0.471258 17 6 0 -3.520152 -0.263917 -1.771320 18 6 0 2.646794 -0.984832 1.067098 19 6 0 -5.295203 -1.101216 0.199468 20 6 0 -4.854837 -0.472620 -2.096971 21 6 0 -3.095945 2.667846 1.360307 22 6 0 2.403127 -1.339598 2.362629 23 6 0 -5.719294 -0.887630 -1.100494 24 6 0 3.942746 -0.568979 0.499850 25 6 0 -2.662263 3.750468 -0.374566 26 6 0 5.123743 -0.629193 1.248018 27 6 0 4.000736 -0.101138 -0.816907 28 6 0 6.329853 -0.228386 0.701847 29 6 0 5.202441 0.301310 -1.373849 30 6 0 6.374285 0.240277 -0.614999 31 6 0 7.622221 0.656019 -1.185715 32 1 0 -1.536917 -2.014347 1.022461 33 1 0 -0.359582 1.030073 1.142979 34 1 0 -1.830280 0.414711 1.928974 35 1 0 -0.148701 -2.126479 -1.698745 36 1 0 -1.794606 -2.698551 -1.367321 37 1 0 -0.410388 -3.498534 -0.607847 38 1 0 -1.055006 1.212077 -1.357880 39 1 0 -2.820811 0.052990 -2.534429 40 1 0 -5.976138 -1.427311 0.975013 41 1 0 -5.224472 -0.319209 -3.103411 42 1 0 -3.498424 2.302330 2.294160 43 1 0 3.089274 -1.380439 3.194720 44 1 0 -2.688754 4.508197 -1.144620 45 1 0 5.108294 -0.998754 2.266732 46 1 0 3.087338 -0.056636 -1.396348 47 1 0 7.239446 -0.279407 1.288839 48 1 0 5.237915 0.664176 -2.394549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417497 0.000000 3 F 8.735702 4.677205 0.000000 4 O 4.623918 4.258239 6.295287 0.000000 5 N 5.099331 3.599484 6.180180 2.940301 0.000000 6 N 2.557119 5.302360 8.708733 3.123342 4.794774 7 N 5.968022 4.723348 6.518841 2.786879 1.353436 8 N 7.173881 4.960301 6.370171 4.795900 2.186479 9 N 9.346067 12.807377 15.782517 9.530118 11.046538 10 C 3.869308 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077869 6.358527 2.391915 3.841879 12 C 3.690907 2.944490 6.375037 2.407375 1.452379 13 C 5.021834 2.367145 4.131357 2.419988 2.912265 14 C 3.907866 4.089906 6.386874 2.813936 5.029524 15 C 1.747038 4.122787 7.828882 3.029318 4.309737 16 C 5.222608 1.354674 3.584979 3.732063 3.462104 17 C 6.261443 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228461 9.968430 4.402181 5.653396 19 C 6.520808 2.334647 2.342973 4.864077 4.498853 20 C 7.398286 4.104931 2.352436 4.137920 4.651520 21 C 5.973707 3.806114 6.089250 4.213102 1.340199 22 C 1.716439 5.984311 10.140366 5.146969 5.882989 23 C 7.482403 3.586292 1.341978 4.990850 4.980453 24 C 3.982000 7.607249 11.130011 5.192363 6.598422 25 C 7.103115 5.358704 6.590313 4.030715 2.090725 26 C 4.704289 8.694145 12.429100 6.560136 7.734533 27 C 4.972034 8.028640 11.072757 4.900697 6.653978 28 C 6.077263 9.966063 13.533546 7.478232 8.743814 29 C 6.288564 9.389239 12.294170 6.068275 7.800704 30 C 6.761106 10.281453 13.475463 7.269601 8.776163 31 C 8.190988 11.675559 14.740241 8.497000 10.013187 32 H 2.769559 2.323306 6.055479 3.302971 4.109184 33 H 3.307907 3.873641 7.430312 2.591605 2.073604 34 H 3.421694 2.289599 6.338427 3.353478 2.059811 35 H 4.373706 4.944161 6.947450 2.524711 5.193522 36 H 4.778745 3.913573 5.458873 3.100342 5.179618 37 H 3.806114 4.597465 7.070047 3.842744 5.940842 38 H 5.232152 4.595927 6.388151 0.976243 2.456186 39 H 6.478038 4.487078 4.492565 2.333284 3.859432 40 H 6.916151 2.572587 2.607652 5.834664 5.198113 41 H 8.356038 5.187761 2.591623 4.761094 5.448749 42 H 5.871223 3.439387 6.122868 4.886805 2.129362 43 H 2.452216 6.796229 11.098891 6.191220 6.709791 44 H 8.040927 6.359065 7.080975 4.627119 3.131972 45 H 4.434234 8.668531 12.661862 7.058935 7.991855 46 H 4.900541 7.409708 10.152749 3.966502 5.986699 47 H 6.776526 10.823508 14.525016 8.518327 9.655429 48 H 7.110698 9.865492 12.416047 6.217312 8.093837 6 7 8 9 10 6 N 0.000000 7 N 5.091081 0.000000 8 N 6.943917 2.249248 0.000000 9 N 7.608866 10.667254 12.630997 0.000000 10 C 3.221914 2.980874 4.500702 10.364715 0.000000 11 C 2.492925 4.460388 5.940393 10.043059 1.559592 12 C 3.560994 2.435276 3.608054 10.391125 1.545828 13 C 4.666322 3.413799 4.405513 11.811215 1.534891 14 C 3.026522 5.387668 7.027881 10.099318 2.552696 15 C 1.294373 4.905196 6.494144 8.864567 2.558478 16 C 5.506432 4.292002 4.672023 12.901712 2.568707 17 C 5.500304 3.695732 4.729619 12.215302 2.549987 18 C 1.380366 6.003899 7.746023 6.860264 4.438965 19 C 6.836771 5.210039 5.218861 14.201800 3.858688 20 C 6.832770 4.716167 5.267137 13.571411 3.841396 21 C 6.034393 2.196545 1.321286 12.220394 3.606520 22 C 2.310260 6.499739 7.947668 7.763656 4.817706 23 C 7.384751 5.360202 5.474101 14.481913 4.324253 24 C 2.458788 6.709627 8.583319 5.385936 5.545634 25 C 6.394104 1.319677 1.353617 11.693416 4.130882 26 C 3.742612 7.898476 9.660823 4.826412 6.834229 27 C 2.833887 6.489053 8.544228 4.828018 5.596177 28 C 4.876886 8.748240 10.576628 3.505721 7.929536 29 C 4.217170 7.494924 9.563707 3.506776 6.886687 30 C 5.069898 8.570732 10.535015 2.591270 7.955497 31 C 6.469612 9.701267 11.670232 1.157428 9.276401 32 H 3.324955 4.972412 6.095370 10.932458 2.140340 33 H 2.942979 2.741411 4.157404 9.412080 2.159262 34 H 4.036599 3.306757 3.916436 11.069094 2.190084 35 H 2.797784 5.294351 7.174477 9.316044 2.829231 36 H 4.062772 5.511803 6.988097 11.061855 2.770418 37 H 3.260725 6.392103 7.985264 10.147205 3.500217 38 H 3.783953 1.940629 4.073976 9.691565 1.941836 39 H 5.282364 3.550596 4.970854 11.523333 2.715781 40 H 7.563375 6.043105 5.768033 15.035088 4.718910 41 H 7.580673 5.294281 5.856871 13.992280 4.713364 42 H 6.379724 3.225871 2.149358 12.819271 4.014983 43 H 3.352576 7.361455 8.691609 7.730173 5.837376 44 H 7.103989 2.100444 2.149676 11.862749 4.965932 45 H 4.101926 8.321542 9.928320 5.627722 7.128810 46 H 2.453410 5.730305 7.871871 5.646261 4.809133 47 H 5.841963 9.704097 11.456550 3.487293 8.910254 48 H 4.845877 7.616486 9.747185 3.488951 7.208541 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077200 0.000000 15 C 1.508080 2.906738 3.876379 2.488182 0.000000 16 C 3.152120 3.094142 1.391767 3.825877 4.481562 17 C 3.570613 3.639055 1.393805 3.635759 4.923977 18 C 3.676831 4.440460 5.910910 4.280969 2.220089 19 C 4.429690 4.394151 2.446938 4.845320 5.816621 20 C 4.740553 4.799803 2.435483 4.689441 6.171572 21 C 4.906256 2.534603 3.628648 6.128208 5.434295 22 C 3.915983 4.587311 6.198000 4.752698 2.437069 23 C 5.062495 5.077511 2.789383 5.183544 6.521021 24 C 4.943356 5.555328 7.045885 5.336045 3.586066 25 C 5.647308 3.482068 4.227179 6.576378 6.158367 26 C 6.168683 6.700486 8.340286 6.599752 4.727589 27 C 5.221021 5.785542 7.051740 5.389601 4.120841 28 C 7.358859 7.821047 9.440772 7.676087 5.973972 29 C 6.581540 7.050231 8.319487 6.659511 5.504702 30 C 7.539536 7.976910 9.435050 7.705187 6.302076 31 C 8.918548 9.300992 10.737476 9.016341 7.717571 32 H 1.092618 2.820459 2.629915 2.150230 2.108304 33 H 2.801474 1.090914 3.464447 4.148503 2.583262 34 H 2.761979 1.088466 2.830900 4.234243 3.117333 35 H 2.165059 4.180546 3.548286 1.089608 2.745074 36 H 2.173335 4.243959 2.709041 1.091597 3.443628 37 H 2.164290 4.701711 4.017147 1.092084 2.717123 38 H 3.225623 2.420313 2.734867 3.778453 3.760832 39 H 3.764695 3.876370 2.128195 3.649034 4.958605 40 H 5.137199 5.075626 3.422139 5.619752 6.451418 41 H 5.626340 5.709205 3.420811 5.397537 7.033211 42 H 5.096080 2.872843 3.941523 6.406554 5.613166 43 H 4.950038 5.467480 7.200232 5.791712 3.496165 44 H 6.496048 4.465614 5.023396 7.292469 6.999136 45 H 6.352836 6.887170 8.609813 6.897978 4.855222 46 H 4.568585 5.174204 6.202491 4.638952 3.713054 47 H 8.297399 8.728781 10.425960 8.646576 6.869731 48 H 7.043977 7.472068 8.564460 6.993539 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633054 6.826973 0.000000 19 C 1.381734 2.781346 7.990097 0.000000 20 C 2.750478 1.389601 8.157706 2.421299 0.000000 21 C 3.758081 4.310717 6.812274 4.515541 4.990892 22 C 6.652827 7.302866 1.365150 8.000023 8.562577 23 C 2.360180 2.382279 8.642878 1.383971 1.382926 24 C 7.907539 7.806800 1.474515 9.258143 9.173344 25 C 4.882514 4.336149 7.258618 5.549840 5.060488 26 C 9.118969 9.163337 2.508882 10.482209 10.525471 27 C 8.100467 7.582952 2.482649 9.404662 8.955319 28 C 10.311673 10.155807 3.777637 11.668597 11.532144 29 C 9.419411 8.749919 3.760812 10.707144 10.112899 30 C 10.450082 9.974526 4.269019 11.774545 11.348905 31 C 11.799206 11.195610 5.702844 13.109785 12.561099 32 H 2.730340 3.847394 4.308751 3.954218 4.807949 33 H 4.129571 4.489627 3.619930 5.458293 5.741314 34 H 2.886436 4.124122 4.769250 4.158715 5.113075 35 H 4.558245 3.852413 4.094879 5.580400 5.004154 36 H 3.371905 3.011340 5.346893 4.154575 3.853852 37 H 4.539835 4.635412 4.297733 5.500937 5.579137 38 H 4.019238 2.902832 4.940673 5.075030 4.221750 39 H 3.346577 1.082517 6.628935 3.863807 2.145902 40 H 2.150235 3.863638 8.634769 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696374 4.807725 7.076356 4.381811 5.368634 43 H 7.572333 8.342223 2.208861 8.907803 9.588275 44 H 5.767002 4.884368 7.970767 6.329744 5.514293 45 H 9.243734 9.554890 2.738301 10.607395 10.889568 46 H 7.335642 6.621366 2.669118 8.596788 7.983862 47 H 11.243929 11.186320 4.651800 12.608708 12.560761 48 H 9.755720 8.829128 4.627757 10.990547 10.160931 21 22 23 24 25 21 C 0.000000 22 C 6.877794 0.000000 23 C 5.057560 8.841449 0.000000 24 C 7.794908 2.536577 9.798860 0.000000 25 C 2.090439 7.684997 5.602175 7.940300 0.000000 26 C 8.856994 3.024696 11.097467 1.399334 9.079432 27 C 7.922778 3.767703 9.755920 1.398602 7.708832 28 C 9.882682 4.405924 12.201024 2.419729 9.891819 29 C 9.052033 4.948737 10.989659 2.419707 8.645740 30 C 9.973975 5.208874 12.155761 2.794667 9.697342 31 C 11.198605 6.619076 13.430791 4.228509 10.770524 32 H 4.946477 4.216074 4.823765 5.691127 6.037481 33 H 3.196438 3.838678 6.118600 4.634718 3.873736 34 H 2.646112 4.602976 5.098843 6.028090 4.138329 35 H 6.405436 4.860634 5.737958 4.898935 6.527630 36 H 6.158868 5.777563 4.330567 6.398329 6.582419 37 H 7.007859 4.626078 5.936666 5.362748 7.594300 38 H 3.697734 5.684357 5.121582 5.621464 3.161267 39 H 4.699164 7.294519 3.367809 7.439046 4.285031 40 H 5.021382 8.493836 2.159851 9.967285 6.293848 41 H 5.777362 9.439229 2.140006 9.853109 5.529356 42 H 1.080589 6.935173 5.160599 8.175266 3.149344 43 H 7.616470 1.079278 9.812369 2.940953 8.493890 44 H 3.134861 8.510273 6.188785 8.512273 1.080665 45 H 9.031893 2.728241 11.339631 2.159879 9.482252 46 H 7.297598 4.030390 8.850697 2.142379 6.971082 47 H 10.747637 5.066262 13.191201 3.402144 10.818994 48 H 9.357717 5.889132 11.141953 3.402305 8.718849 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140786 8.073322 7.518213 8.387593 33 H 5.729839 4.912552 6.821060 6.148302 7.004229 34 H 7.064834 6.465811 8.276907 7.770499 8.591689 35 H 6.222856 4.700795 7.165003 5.885103 7.023203 36 H 7.680221 6.374598 8.740138 7.613007 8.713981 37 H 6.504150 5.571717 7.605263 6.821248 7.746647 38 H 6.953986 5.251449 7.800869 6.323401 7.529318 39 H 8.825431 7.036131 9.710166 8.110560 9.395163 40 H 11.131886 10.222902 12.367274 11.552745 12.563516 41 H 11.230164 9.506846 12.165141 10.587584 11.875874 42 H 9.166788 8.467160 10.273023 9.652119 10.496935 43 H 2.914290 4.308193 4.247705 5.307125 5.285071 44 H 9.651559 8.130353 10.352774 8.945468 10.031666 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322975 3.266364 0.000000 34 H 9.955365 2.609243 1.777474 0.000000 35 H 8.269989 3.056907 4.252492 4.737689 0.000000 36 H 9.998138 2.499120 4.718425 4.534229 1.773728 37 H 9.061846 2.475840 4.855538 4.874940 1.772307 38 H 8.696731 4.038326 2.602121 3.469907 3.476138 39 H 10.547019 4.309726 4.531630 4.586280 3.548046 40 H 13.925673 4.478118 6.132915 4.635863 6.449561 41 H 13.025596 5.787432 6.596934 6.114252 5.568013 42 H 11.768118 4.909014 3.577175 2.545421 6.839465 43 H 6.624423 5.149970 4.681326 5.387642 5.914985 44 H 11.007142 6.968970 4.770272 5.190432 7.125858 45 H 4.580119 6.836554 5.939413 7.089130 6.680775 46 H 4.595369 5.573779 4.417054 5.955073 3.853263 47 H 2.673005 8.950169 7.712408 9.118745 8.180589 48 H 2.673249 8.046664 6.631738 8.289419 6.106352 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979964 4.813309 0.000000 39 H 3.160098 4.704804 2.417813 0.000000 40 H 4.958608 6.145972 6.051966 4.946065 0.000000 41 H 4.520980 6.285805 4.772437 2.497970 4.292602 42 H 6.427927 7.183845 4.527288 5.369726 4.667916 43 H 6.811895 5.585112 6.679997 8.355057 9.333327 44 H 7.265419 8.341871 3.684972 4.668820 7.108445 45 H 7.984089 6.705815 7.484107 9.328881 11.167669 46 H 5.551030 4.970160 4.332450 6.017763 9.468299 47 H 9.722219 8.513528 8.833322 10.767388 13.269055 48 H 7.862537 7.240428 6.401229 8.083080 11.894673 41 42 43 44 45 41 H 0.000000 42 H 6.243835 0.000000 43 H 10.483846 7.600760 0.000000 44 H 5.794012 4.164927 9.321561 0.000000 45 H 11.664744 9.218107 2.254615 10.136951 0.000000 46 H 8.489357 7.909287 4.778113 7.366430 4.288357 47 H 13.215245 11.089539 4.697721 11.287693 2.452661 48 H 10.532382 10.049435 6.327482 8.897803 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747184 0.0627370 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4864337713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3088 1983. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000535 -0.000002736 -0.000001930 2 9 0.000000398 -0.000002005 -0.000000523 3 9 -0.000000212 0.000001176 0.000000321 4 8 -0.000000331 0.000001318 0.000000509 5 7 0.000000062 -0.000000773 0.000002489 6 7 -0.000000217 -0.000000248 -0.000001198 7 7 -0.000000206 0.000000501 0.000003299 8 7 -0.000000042 -0.000000876 0.000004857 9 7 -0.000000288 0.000002058 -0.000000575 10 6 0.000000081 0.000000062 0.000000144 11 6 0.000000272 -0.000000394 -0.000001358 12 6 0.000000194 -0.000001217 0.000001247 13 6 0.000000020 0.000000382 0.000000259 14 6 -0.000000080 0.000000961 -0.000002397 15 6 0.000000394 -0.000000835 -0.000001638 16 6 0.000000238 -0.000000758 0.000000315 17 6 -0.000000455 0.000001771 0.000000329 18 6 0.000000264 -0.000000942 -0.000001591 19 6 -0.000000050 -0.000000461 -0.000000140 20 6 -0.000000384 0.000002022 0.000000572 21 6 0.000000036 -0.000001481 0.000003698 22 6 0.000000534 -0.000002521 -0.000001735 23 6 -0.000000185 0.000000923 0.000000248 24 6 0.000000170 -0.000000405 -0.000001250 25 6 -0.000000068 -0.000000013 0.000004592 26 6 0.000000269 -0.000001050 -0.000001545 27 6 -0.000000136 0.000000928 -0.000000844 28 6 0.000000143 -0.000000423 -0.000001523 29 6 -0.000000133 0.000001616 -0.000000609 30 6 -0.000000067 0.000000885 -0.000000933 31 6 -0.000000487 0.000001519 -0.000000655 32 1 0.000000202 -0.000001163 -0.000001757 33 1 0.000000176 -0.000001250 0.000001254 34 1 0.000000336 -0.000002158 0.000000930 35 1 -0.000000257 0.000001775 -0.000002138 36 1 -0.000000193 0.000001358 -0.000002445 37 1 0.000000016 0.000000622 -0.000003565 38 1 -0.000000303 0.000001410 0.000001621 39 1 -0.000000506 0.000002580 0.000000717 40 1 0.000000265 -0.000001314 -0.000000229 41 1 -0.000000581 0.000003079 0.000000824 42 1 0.000000365 -0.000002630 0.000003269 43 1 0.000000730 -0.000003339 -0.000001951 44 1 -0.000000425 0.000001085 0.000005452 45 1 0.000000471 -0.000002164 -0.000001963 46 1 -0.000000300 0.000001525 -0.000000606 47 1 0.000000240 -0.000001046 -0.000001616 48 1 -0.000000501 0.000002647 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005452 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000473 RMS 0.000000095 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 2.27D-11 DEPred=-1.67D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.71213667D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13611 0.86389 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 -0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 -0.00000 2.94720 R17 2.92119 0.00000 -0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 -0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.832742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743845 2.565064 2 9 0 -3.543914 -1.092371 1.743316 3 9 0 -7.012265 -1.094043 -1.394643 4 8 0 -0.864935 0.257821 -1.278711 5 7 0 -2.114331 2.041053 0.697260 6 7 0 1.541052 -1.028289 0.241962 7 7 0 -1.823938 2.732774 -0.429231 8 7 0 -3.466212 3.759429 0.714463 9 7 0 8.629802 0.991821 -1.645798 10 6 0 -1.554003 -0.222507 -0.148058 11 6 0 -0.891256 -1.574431 0.258631 12 6 0 -1.417098 0.803483 1.000065 13 6 0 -3.033841 -0.459027 -0.479763 14 6 0 -0.807071 -2.534102 -0.932200 15 6 0 0.474437 -1.400004 0.874070 16 6 0 -3.958613 -0.880198 0.471251 17 6 0 -3.520150 -0.263904 -1.771321 18 6 0 2.646799 -0.984820 1.067096 19 6 0 -5.295199 -1.101232 0.199457 20 6 0 -4.854833 -0.472615 -2.096977 21 6 0 -3.095973 2.667834 1.360328 22 6 0 2.403129 -1.339585 2.362627 23 6 0 -5.719289 -0.887639 -1.100505 24 6 0 3.942754 -0.568978 0.499848 25 6 0 -2.662297 3.750472 -0.374537 26 6 0 5.123743 -0.629149 1.248033 27 6 0 4.000756 -0.101191 -0.816928 28 6 0 6.329856 -0.228358 0.701858 29 6 0 5.202464 0.301242 -1.373873 30 6 0 6.374300 0.240248 -0.615007 31 6 0 7.622241 0.655973 -1.185727 32 1 0 -1.536911 -2.014340 1.022453 33 1 0 -0.359594 1.030086 1.142991 34 1 0 -1.830287 0.414708 1.928982 35 1 0 -0.148696 -2.126450 -1.698755 36 1 0 -1.794598 -2.698532 -1.367332 37 1 0 -0.410374 -3.498512 -0.607865 38 1 0 -1.055016 1.212103 -1.357866 39 1 0 -2.820811 0.053014 -2.534427 40 1 0 -5.976132 -1.427339 0.974998 41 1 0 -5.224467 -0.319199 -3.103416 42 1 0 -3.498450 2.302307 2.294177 43 1 0 3.089275 -1.380432 3.194718 44 1 0 -2.688795 4.508206 -1.144585 45 1 0 5.108284 -0.998664 2.266763 46 1 0 3.087364 -0.056719 -1.396382 47 1 0 7.239442 -0.279347 1.288863 48 1 0 5.237948 0.664065 -2.394588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417492 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623915 4.258238 6.295287 0.000000 5 N 5.099324 3.599484 6.180181 2.940301 0.000000 6 N 2.557119 5.302363 8.708734 3.123348 4.794788 7 N 5.968015 4.723347 6.518841 2.786880 1.353436 8 N 7.173874 4.960296 6.370165 4.795899 2.186479 9 N 9.346069 12.807392 15.782527 9.530138 11.046593 10 C 3.869304 2.879879 5.666231 1.408512 2.480370 11 C 2.834293 3.077867 6.358525 2.391915 3.841879 12 C 3.690899 2.944491 6.375039 2.407375 1.452379 13 C 5.021831 2.367145 4.131357 2.419988 2.912264 14 C 3.907869 4.089900 6.386865 2.813939 5.029524 15 C 1.747039 4.122786 7.828880 3.029318 4.309740 16 C 5.222604 1.354675 3.584980 3.732063 3.462104 17 C 6.261440 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228464 9.968431 4.402186 5.653411 19 C 6.520804 2.334648 2.342973 4.864077 4.498854 20 C 7.398283 4.104930 2.352436 4.137920 4.651520 21 C 5.973699 3.806110 6.089247 4.213101 1.340199 22 C 1.716439 5.984311 10.140365 5.146969 5.882993 23 C 7.482400 3.586292 1.341978 4.990851 4.980454 24 C 3.982000 7.607256 11.130015 5.192373 6.598448 25 C 7.103109 5.358701 6.590308 4.030714 2.090724 26 C 4.704289 8.694144 12.429100 6.560138 7.734536 27 C 4.972035 8.028657 11.072766 4.900723 6.654042 28 C 6.077263 9.966067 13.533548 7.478238 8.743829 29 C 6.288566 9.389257 12.294180 6.068301 7.800771 30 C 6.761107 10.281465 13.475470 7.269618 8.776207 31 C 8.190990 11.675573 14.740250 8.497019 10.013237 32 H 2.769559 2.323302 6.055476 3.302971 4.109182 33 H 3.307901 3.873643 7.430313 2.591603 2.073604 34 H 3.421685 2.289601 6.338431 3.353478 2.059811 35 H 4.373712 4.944156 6.947440 2.524714 5.193524 36 H 4.778748 3.913565 5.458863 3.100347 5.179618 37 H 3.806120 4.597460 7.070039 3.842746 5.940842 38 H 5.232148 4.595927 6.388151 0.976243 2.456186 39 H 6.478036 4.487078 4.492564 2.333285 3.859432 40 H 6.916146 2.572587 2.607653 5.834664 5.198114 41 H 8.356035 5.187761 2.591623 4.761094 5.448750 42 H 5.871214 3.439382 6.122865 4.886804 2.129362 43 H 2.452215 6.796229 11.098890 6.191221 6.709797 44 H 8.040921 6.359061 7.080969 4.627119 3.131971 45 H 4.434234 8.668524 12.661860 7.058930 7.991833 46 H 4.900543 7.409731 10.152761 3.966541 5.986787 47 H 6.776526 10.823507 14.525016 8.518328 9.655430 48 H 7.110700 9.865516 12.416060 6.217346 8.093926 6 7 8 9 10 6 N 0.000000 7 N 5.091096 0.000000 8 N 6.943932 2.249249 0.000000 9 N 7.608867 10.667316 12.631074 0.000000 10 C 3.221920 2.980874 4.500700 10.364733 0.000000 11 C 2.492925 4.460388 5.940390 10.043059 1.559592 12 C 3.561006 2.435276 3.608054 10.391163 1.545828 13 C 4.666326 3.413798 4.405507 11.811230 1.534891 14 C 3.026519 5.387669 7.027877 10.099303 2.552696 15 C 1.294373 4.905199 6.494146 8.864567 2.558478 16 C 5.506435 4.292001 4.672017 12.901726 2.568706 17 C 5.500306 3.695730 4.729613 12.215316 2.549987 18 C 1.380366 6.003915 7.746041 6.860264 4.438970 19 C 6.836773 5.210039 5.218855 14.201813 3.858688 20 C 6.832771 4.716166 5.267130 13.571423 3.841395 21 C 6.034408 2.196545 1.321286 12.220459 3.606518 22 C 2.310259 6.499744 7.947676 7.763658 4.817706 23 C 7.384752 5.360202 5.474094 14.481924 4.324253 24 C 2.458788 6.709656 8.583352 5.385936 5.545643 25 C 6.394120 1.319677 1.353617 11.693492 4.130880 26 C 3.742614 7.898481 9.660830 4.826412 6.834231 27 C 2.833884 6.489124 8.544305 4.828019 5.596200 28 C 4.876888 8.748258 10.576651 3.505720 7.929541 29 C 4.217169 7.495000 9.563794 3.506777 6.886711 30 C 5.069898 8.570782 10.535075 2.591270 7.955512 31 C 6.469612 9.701324 11.670302 1.157428 9.276418 32 H 3.324954 4.972410 6.095364 10.932457 2.140339 33 H 2.942994 2.741411 4.157406 9.412122 2.159262 34 H 4.036609 3.306757 3.916435 11.069127 2.190085 35 H 2.797783 5.294354 7.174475 9.316031 2.829231 36 H 4.062770 5.511804 6.988092 11.061842 2.770418 37 H 3.260717 6.392104 7.985261 10.147176 3.500217 38 H 3.783964 1.940630 4.073976 9.691601 1.941836 39 H 5.282368 3.550595 4.970849 11.523348 2.715782 40 H 7.563375 6.043105 5.768027 15.035099 4.718909 41 H 7.580674 5.294280 5.856865 13.992290 4.713363 42 H 6.379737 3.225871 2.149358 12.819332 4.014981 43 H 3.352576 7.361463 8.691619 7.730176 5.837377 44 H 7.104006 2.100445 2.149675 11.862833 4.965930 45 H 4.101931 8.321521 9.928297 5.627721 7.128804 46 H 2.453405 5.730405 7.871976 5.646261 4.809167 47 H 5.841965 9.704101 11.456556 3.487292 8.910255 48 H 4.845874 7.616588 9.747301 3.488952 7.208571 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531709 3.904517 3.077196 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391766 3.825871 4.481561 17 C 3.570612 3.639056 1.393806 3.635756 4.923976 18 C 3.676832 4.440471 5.910914 4.280967 2.220089 19 C 4.429688 4.394153 2.446938 4.845312 5.816619 20 C 4.740551 4.799804 2.435483 4.689436 6.171571 21 C 4.906254 2.534604 3.628644 6.128205 5.434297 22 C 3.915983 4.587314 6.198000 4.752698 2.437069 23 C 5.062493 5.077513 2.789384 5.183536 6.521020 24 C 4.943356 5.555347 7.045892 5.336039 3.586066 25 C 5.647307 3.482068 4.227174 6.576376 6.158370 26 C 6.168686 6.700487 8.340287 6.599759 4.727590 27 C 5.221019 5.785590 7.051757 5.389578 4.120839 28 C 7.358860 7.821057 9.440777 7.676089 5.973973 29 C 6.581538 7.050279 8.319505 6.659487 5.504701 30 C 7.539536 7.976941 9.435062 7.705175 6.302077 31 C 8.918548 9.301027 10.737490 9.016327 7.717571 32 H 1.092618 2.820458 2.629914 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148505 2.583266 34 H 2.761979 1.088466 2.830902 4.234243 3.117334 35 H 2.165059 4.180548 3.548281 1.089608 2.745077 36 H 2.173335 4.243959 2.709038 1.091597 3.443628 37 H 2.164290 4.701712 4.017145 1.092084 2.717123 38 H 3.225624 2.420313 2.734866 3.778455 3.760833 39 H 3.764695 3.876371 2.128195 3.649034 4.958606 40 H 5.137196 5.075627 3.422139 5.619744 6.451416 41 H 5.626338 5.709205 3.420811 5.397532 7.033209 42 H 5.096077 2.872842 3.941518 6.406549 5.613167 43 H 4.950037 5.467484 7.200232 5.791711 3.496165 44 H 6.496047 4.465614 5.023391 7.292468 6.999139 45 H 6.352841 6.887153 8.609809 6.897997 4.855225 46 H 4.568581 5.174272 6.202515 4.638913 3.713052 47 H 8.297402 8.728781 10.425961 8.646584 6.869733 48 H 7.043974 7.472131 8.564484 6.993505 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633057 6.826976 0.000000 19 C 1.381734 2.781346 7.990099 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758076 4.310713 6.812290 4.515537 4.990888 22 C 6.652826 7.302866 1.365149 8.000023 8.562576 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907545 7.806806 1.474515 9.258148 9.173348 25 C 4.882509 4.336143 7.258636 5.549836 5.060482 26 C 9.118969 9.163339 2.508882 10.482209 10.525472 27 C 8.100482 7.582966 2.482649 9.404674 8.955330 28 C 10.311677 10.155811 3.777637 11.668600 11.532147 29 C 9.419428 8.749935 3.760813 10.707158 10.112911 30 C 10.450093 9.974537 4.269020 11.774554 11.348914 31 C 11.799219 11.195623 5.702844 13.109796 12.561109 32 H 2.730337 3.847393 4.308751 3.954215 4.807948 33 H 4.129571 4.489626 3.619945 5.458294 5.741313 34 H 2.886440 4.124124 4.769259 4.158719 5.113078 35 H 4.558238 3.852408 4.094880 5.580392 5.004146 36 H 3.371897 3.011338 5.346892 4.154564 3.853846 37 H 4.539830 4.635410 4.297726 5.500930 5.579132 38 H 4.019237 2.902831 4.940683 5.075030 4.221750 39 H 3.346577 1.082517 6.628939 3.863807 2.145902 40 H 2.150235 3.863638 8.634770 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696369 4.807721 7.076370 4.381807 5.368630 43 H 7.572333 8.342223 2.208861 8.907802 9.588275 44 H 5.766997 4.884361 7.970786 6.329738 5.514286 45 H 9.243729 9.554888 2.738303 10.607391 10.889567 46 H 7.335663 6.621386 2.669118 8.596806 7.983877 47 H 11.243929 11.186322 4.651800 12.608708 12.560763 48 H 9.755742 8.829149 4.627757 10.990565 10.160947 21 22 23 24 25 21 C 0.000000 22 C 6.877800 0.000000 23 C 5.057557 8.841448 0.000000 24 C 7.794937 2.536577 9.798865 0.000000 25 C 2.090439 7.685004 5.602170 7.940333 0.000000 26 C 8.856999 3.024695 11.097467 1.399334 9.079440 27 C 7.922847 3.767705 9.755931 1.398602 7.708910 28 C 9.882700 4.405924 12.201027 2.419729 9.891842 29 C 9.052109 4.948740 10.989671 2.419707 8.645827 30 C 9.974026 5.208875 12.155770 2.794668 9.697401 31 C 11.198664 6.619078 13.430801 4.228509 10.770593 32 H 4.946472 4.216073 4.823763 5.691126 6.037477 33 H 3.196440 3.838683 6.118601 4.634742 3.873736 34 H 2.646112 4.602978 5.098847 6.028106 4.138328 35 H 6.405434 4.860637 5.737949 4.898932 6.527630 36 H 6.158863 5.777563 4.330558 6.398325 6.582416 37 H 7.007856 4.626077 5.936659 5.362735 7.594298 38 H 3.697734 5.684360 5.121581 5.621482 3.161267 39 H 4.699161 7.294520 3.367809 7.439053 4.285026 40 H 5.021379 8.493835 2.159851 9.967289 6.293844 41 H 5.777358 9.439228 2.140006 9.853113 5.529351 42 H 1.080589 6.935178 5.160595 8.175292 3.149344 43 H 7.616478 1.079278 9.812369 2.940954 8.493900 44 H 3.134861 8.510281 6.188779 8.512308 1.080665 45 H 9.031870 2.728238 11.339628 2.159879 9.482230 46 H 7.297691 4.030393 8.850712 2.142379 6.971189 47 H 10.747641 5.066261 13.191202 3.402144 10.819001 48 H 9.357816 5.889135 11.141969 3.402306 8.718967 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140783 8.073323 7.518210 8.387592 33 H 5.729840 4.912608 6.821072 6.148358 7.004265 34 H 7.064833 6.465852 8.276914 7.770542 8.591715 35 H 6.222867 4.700771 7.165008 5.885079 7.023194 36 H 7.680228 6.374578 8.740141 7.612987 8.713972 37 H 6.504156 5.571676 7.605261 6.821207 7.746624 38 H 6.953990 5.251494 7.800880 6.323447 7.529348 39 H 8.825434 7.036147 9.710171 8.110577 9.395174 40 H 11.131885 10.222914 12.367276 11.552758 12.563524 41 H 11.230165 9.506855 12.165145 10.587595 11.875881 42 H 9.166791 8.467223 10.273040 9.652190 10.496982 43 H 2.914287 4.308197 4.247705 5.307129 5.285074 44 H 9.651569 8.130436 10.352799 8.945563 10.031730 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323014 3.266364 0.000000 34 H 9.955396 2.609241 1.777474 0.000000 35 H 8.269978 3.056907 4.252495 4.737691 0.000000 36 H 9.998126 2.499118 4.718427 4.534228 1.773728 37 H 9.061820 2.475841 4.855541 4.874940 1.772307 38 H 8.696764 4.038326 2.602120 3.469908 3.476141 39 H 10.547032 4.309727 4.531629 4.586282 3.548043 40 H 13.925684 4.478114 6.132917 4.635866 6.449552 41 H 13.025605 5.787431 6.596934 6.114254 5.568005 42 H 11.768174 4.909007 3.577177 2.545420 6.839462 43 H 6.624426 5.149968 4.681333 5.387644 5.914988 44 H 11.007218 6.968966 4.770273 5.190431 7.125859 45 H 4.580118 6.836558 5.939392 7.089111 6.680799 46 H 4.595369 5.573774 4.417134 5.955131 3.853219 47 H 2.673005 8.950170 7.712408 9.118742 8.180601 48 H 2.673250 8.046660 6.631810 8.289475 6.106315 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979967 4.813311 0.000000 39 H 3.160100 4.704804 2.417812 0.000000 40 H 4.958596 6.145964 6.051966 4.946065 0.000000 41 H 4.520975 6.285801 4.772436 2.497970 4.292602 42 H 6.427919 7.183840 4.527287 5.369723 4.667911 43 H 6.811894 5.585109 6.680001 8.355058 9.333325 44 H 7.265417 8.341870 3.684972 4.668814 7.108440 45 H 7.984108 6.705842 7.484097 9.328880 11.167664 46 H 5.550997 4.970097 4.332517 6.017784 9.468316 47 H 9.722227 8.513536 8.833326 10.767391 13.269054 48 H 7.862507 7.240371 6.401292 8.083102 11.894691 41 42 43 44 45 41 H 0.000000 42 H 6.243831 0.000000 43 H 10.483845 7.600767 0.000000 44 H 5.794005 4.164927 9.321572 0.000000 45 H 11.664743 9.218082 2.254606 10.136930 0.000000 46 H 8.489369 7.909373 4.778119 7.366543 4.288357 47 H 13.215246 11.089541 4.697719 11.287702 2.452659 48 H 10.532396 10.049527 6.327488 8.897931 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747190 0.0627368 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4855927609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3535. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3456 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3535. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2312 1787. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000594 -0.000002714 -0.000002053 2 9 0.000000357 -0.000002001 -0.000000401 3 9 -0.000000269 0.000001172 0.000000338 4 8 -0.000000243 0.000001269 0.000000524 5 7 -0.000000039 -0.000001094 0.000002911 6 7 0.000000449 -0.000000188 -0.000001417 7 7 -0.000000158 0.000000289 0.000003321 8 7 0.000000092 -0.000000799 0.000004567 9 7 -0.000000320 0.000002120 -0.000000597 10 6 -0.000000099 0.000000139 0.000000210 11 6 -0.000000002 -0.000000219 -0.000001346 12 6 0.000000163 -0.000000985 0.000001103 13 6 -0.000000205 0.000000370 0.000000074 14 6 -0.000000012 0.000000888 -0.000002505 15 6 0.000000061 -0.000001103 -0.000001251 16 6 0.000000003 -0.000000680 -0.000000083 17 6 -0.000000260 0.000001724 0.000000662 18 6 0.000000018 -0.000001075 -0.000001496 19 6 0.000000291 -0.000000431 0.000000123 20 6 -0.000000453 0.000002005 0.000000583 21 6 0.000000414 -0.000001804 0.000003488 22 6 0.000000604 -0.000002441 -0.000001763 23 6 -0.000000149 0.000000943 0.000000146 24 6 0.000000118 -0.000000380 -0.000001351 25 6 -0.000000514 0.000000521 0.000004760 26 6 0.000000351 -0.000001178 -0.000001591 27 6 -0.000000192 0.000001041 -0.000000800 28 6 0.000000149 -0.000000566 -0.000001299 29 6 -0.000000287 0.000001633 -0.000000592 30 6 -0.000000120 0.000000931 -0.000001008 31 6 -0.000000325 0.000001487 -0.000000662 32 1 0.000000343 -0.000001187 -0.000001757 33 1 0.000000205 -0.000001252 0.000001322 34 1 0.000000362 -0.000002182 0.000000845 35 1 -0.000000243 0.000001805 -0.000002151 36 1 -0.000000128 0.000001378 -0.000002408 37 1 0.000000011 0.000000622 -0.000003531 38 1 -0.000000276 0.000001370 0.000001626 39 1 -0.000000490 0.000002559 0.000000747 40 1 0.000000215 -0.000001306 -0.000000262 41 1 -0.000000633 0.000003077 0.000000778 42 1 0.000000327 -0.000002598 0.000003269 43 1 0.000000677 -0.000003265 -0.000002030 44 1 -0.000000355 0.000001066 0.000005415 45 1 0.000000471 -0.000002233 -0.000001990 46 1 -0.000000258 0.000001601 -0.000000556 47 1 0.000000262 -0.000001099 -0.000001665 48 1 -0.000000503 0.000002769 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005415 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000049 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -4.41D-11 DEPred=-7.83D-11 R= 5.63D-01 Trust test= 5.63D-01 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.74610671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82631 0.17369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 -0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 -0.00000 0.00000 0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 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0.00000 1.85479 A18 1.91768 -0.00000 -0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A20 1.87173 -0.00000 0.00000 -0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94247 -0.00000 -0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 -0.00000 -0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 -0.00000 -0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 -0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 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0.00000 -0.73142 D7 1.38944 0.00000 0.00000 0.00000 0.00000 1.38944 D8 3.11485 0.00000 0.00000 0.00000 0.00000 3.11486 D9 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D10 -0.98063 -0.00000 0.00000 0.00000 0.00000 -0.98062 D11 1.10873 0.00000 0.00000 0.00000 0.00000 1.10874 D12 -3.11479 0.00000 0.00000 0.00000 0.00000 -3.11478 D13 2.12782 -0.00000 0.00000 0.00001 0.00001 2.12783 D14 -2.06600 0.00000 0.00000 0.00001 0.00001 -2.06599 D15 -0.00634 0.00000 0.00000 0.00001 0.00001 -0.00633 D16 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D18 -3.11583 -0.00000 -0.00000 -0.00000 -0.00001 -3.11583 D19 0.03123 -0.00000 -0.00000 -0.00001 -0.00001 0.03123 D20 -0.00661 -0.00000 -0.00000 -0.00000 -0.00000 -0.00661 D21 -3.12021 -0.00000 -0.00000 -0.00000 -0.00000 -3.12022 D22 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D23 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D24 0.00449 -0.00000 -0.00000 0.00000 0.00000 0.00449 D25 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3.14100 D98 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00211 D99 -0.00176 -0.00000 -0.00000 0.00000 0.00000 -0.00176 D100 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D101 -3.13575 0.00000 0.00000 -0.00000 0.00000 -3.13575 D102 0.01326 0.00000 0.00000 -0.00000 0.00000 0.01327 D103 0.00514 -0.00000 0.00000 -0.00000 0.00000 0.00514 D104 -3.12904 -0.00000 0.00000 -0.00000 0.00000 -3.12904 D105 3.13683 -0.00000 -0.00000 0.00000 -0.00000 3.13683 D106 -0.00300 0.00000 -0.00000 0.00000 -0.00000 -0.00300 D107 -0.00407 -0.00000 -0.00000 0.00000 -0.00000 -0.00407 D108 3.13929 0.00000 -0.00000 0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14075 0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 -0.00000 0.00000 -0.00000 3.13150 D112 -0.00647 -0.00000 -0.00000 0.00000 -0.00000 -0.00647 D113 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 -0.00000 0.00000 0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.699402D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743855 2.565062 2 9 0 -3.543913 -1.092370 1.743318 3 9 0 -7.012270 -1.094038 -1.394634 4 8 0 -0.864936 0.257811 -1.278716 5 7 0 -2.114323 2.041051 0.697253 6 7 0 1.541050 -1.028294 0.241962 7 7 0 -1.823930 2.732768 -0.429241 8 7 0 -3.466189 3.759439 0.714459 9 7 0 8.629794 0.991842 -1.645790 10 6 0 -1.554003 -0.222512 -0.148061 11 6 0 -0.891258 -1.574437 0.258630 12 6 0 -1.417095 0.803479 1.000060 13 6 0 -3.033843 -0.459031 -0.479762 14 6 0 -0.807073 -2.534109 -0.932201 15 6 0 0.474434 -1.400011 0.874069 16 6 0 -3.958614 -0.880198 0.471253 17 6 0 -3.520154 -0.263907 -1.771320 18 6 0 2.646796 -0.984824 1.067096 19 6 0 -5.295201 -1.101229 0.199462 20 6 0 -4.854838 -0.472616 -2.096973 21 6 0 -3.095955 2.667843 1.360325 22 6 0 2.403126 -1.339592 2.362626 23 6 0 -5.719293 -0.887637 -1.100499 24 6 0 3.942750 -0.568977 0.499849 25 6 0 -2.662280 3.750473 -0.374545 26 6 0 5.123740 -0.629154 1.248032 27 6 0 4.000750 -0.101180 -0.816923 28 6 0 6.329853 -0.228357 0.701859 29 6 0 5.202458 0.301258 -1.373866 30 6 0 6.374295 0.240259 -0.615003 31 6 0 7.622234 0.655989 -1.185720 32 1 0 -1.536914 -2.014345 1.022451 33 1 0 -0.359589 1.030079 1.142986 34 1 0 -1.830286 0.414707 1.928977 35 1 0 -0.148695 -2.126458 -1.698754 36 1 0 -1.794599 -2.698537 -1.367334 37 1 0 -0.410379 -3.498520 -0.607864 38 1 0 -1.055014 1.212094 -1.357872 39 1 0 -2.820816 0.053009 -2.534427 40 1 0 -5.976133 -1.427334 0.975005 41 1 0 -5.224474 -0.319200 -3.103411 42 1 0 -3.498431 2.302321 2.294176 43 1 0 3.089272 -1.380438 3.194718 44 1 0 -2.688775 4.508205 -1.144595 45 1 0 5.108283 -0.998677 2.266759 46 1 0 3.087357 -0.056705 -1.396376 47 1 0 7.239439 -0.279350 1.288863 48 1 0 5.237940 0.664088 -2.394579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417490 0.000000 3 F 8.735698 4.677205 0.000000 4 O 4.623917 4.258238 6.295288 0.000000 5 N 5.099326 3.599487 6.180183 2.940301 0.000000 6 N 2.557119 5.302360 8.708734 3.123347 4.794781 7 N 5.968018 4.723350 6.518842 2.786878 1.353436 8 N 7.173875 4.960307 6.370181 4.795901 2.186479 9 N 9.346068 12.807386 15.782527 9.530133 11.046572 10 C 3.869306 2.879880 5.666231 1.408512 2.480370 11 C 2.834292 3.077866 6.358526 2.391915 3.841879 12 C 3.690902 2.944492 6.375038 2.407375 1.452379 13 C 5.021831 2.367145 4.131357 2.419989 2.912266 14 C 3.907868 4.089902 6.386870 2.813936 5.029524 15 C 1.747038 4.122784 7.828881 3.029319 4.309738 16 C 5.222603 1.354674 3.584979 3.732064 3.462106 17 C 6.261441 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228460 9.968430 4.402186 5.653403 19 C 6.520803 2.334647 2.342973 4.864077 4.498856 20 C 7.398284 4.104930 2.352436 4.137921 4.651520 21 C 5.973701 3.806120 6.089258 4.213103 1.340199 22 C 1.716439 5.984307 10.140364 5.146970 5.882990 23 C 7.482399 3.586292 1.341979 4.990851 4.980455 24 C 3.982000 7.607251 11.130014 5.192371 6.598436 25 C 7.103111 5.358708 6.590317 4.030715 2.090724 26 C 4.704289 8.694140 12.429100 6.560137 7.734527 27 C 4.972035 8.028651 11.072765 4.900717 6.654022 28 C 6.077263 9.966062 13.533548 7.478237 8.743817 29 C 6.288565 9.389251 12.294180 6.068296 7.800750 30 C 6.761106 10.281459 13.475470 7.269614 8.776189 31 C 8.190989 11.675567 14.740249 8.497014 10.013218 32 H 2.769559 2.323301 6.055476 3.302971 4.109184 33 H 3.307902 3.873642 7.430313 2.591605 2.073604 34 H 3.421689 2.289600 6.338427 3.353478 2.059810 35 H 4.373709 4.944158 6.947448 2.524712 5.193523 36 H 4.778747 3.913569 5.458869 3.100342 5.179618 37 H 3.806118 4.597460 7.070042 3.842744 5.940842 38 H 5.232150 4.595928 6.388153 0.976243 2.456185 39 H 6.478038 4.487078 4.492565 2.333285 3.859430 40 H 6.916145 2.572587 2.607653 5.834665 5.198117 41 H 8.356036 5.187761 2.591623 4.761095 5.448749 42 H 5.871216 3.439396 6.122879 4.886807 2.129362 43 H 2.452216 6.796226 11.098889 6.191222 6.709793 44 H 8.040923 6.359068 7.080978 4.627119 3.131972 45 H 4.434233 8.668521 12.661860 7.058931 7.991829 46 H 4.900543 7.409725 10.152760 3.966534 5.986764 47 H 6.776526 10.823503 14.525016 8.518328 9.655420 48 H 7.110700 9.865509 12.416060 6.217339 8.093900 6 7 8 9 10 6 N 0.000000 7 N 5.091089 0.000000 8 N 6.943924 2.249248 0.000000 9 N 7.608866 10.667294 12.631040 0.000000 10 C 3.221918 2.980873 4.500703 10.364728 0.000000 11 C 2.492925 4.460387 5.940394 10.043059 1.559592 12 C 3.561001 2.435276 3.608054 10.391149 1.545828 13 C 4.666325 3.413798 4.405516 11.811227 1.534891 14 C 3.026520 5.387667 7.027882 10.099307 2.552696 15 C 1.294373 4.905197 6.494145 8.864567 2.558479 16 C 5.506434 4.292002 4.672029 12.901722 2.568706 17 C 5.500307 3.695729 4.729622 12.215314 2.549987 18 C 1.380366 6.003908 7.746029 6.860264 4.438969 19 C 6.836772 5.210040 5.218870 14.201809 3.858688 20 C 6.832773 4.716165 5.267141 13.571423 3.841396 21 C 6.034400 2.196545 1.321286 12.220430 3.606522 22 C 2.310260 6.499742 7.947668 7.763657 4.817706 23 C 7.384752 5.360202 5.474108 14.481923 4.324253 24 C 2.458788 6.709644 8.583334 5.385936 5.545640 25 C 6.394113 1.319677 1.353617 11.693462 4.130882 26 C 3.742613 7.898473 9.660814 4.826412 6.834229 27 C 2.833885 6.489103 8.544279 4.828019 5.596194 28 C 4.876888 8.748247 10.576630 3.505721 7.929539 29 C 4.217169 7.494977 9.563763 3.506777 6.886705 30 C 5.069898 8.570764 10.535047 2.591270 7.955507 31 C 6.469612 9.701303 11.670270 1.157428 9.276413 32 H 3.324955 4.972410 6.095370 10.932457 2.140340 33 H 2.942987 2.741412 4.157404 9.412106 2.159262 34 H 4.036605 3.306757 3.916435 11.069116 2.190084 35 H 2.797782 5.294351 7.174479 9.316033 2.829231 36 H 4.062770 5.511801 6.988099 11.061845 2.770417 37 H 3.260720 6.392102 7.985266 10.147185 3.500217 38 H 3.783960 1.940628 4.073977 9.691589 1.941836 39 H 5.282369 3.550591 4.970854 11.523348 2.715781 40 H 7.563374 6.043108 5.768043 15.035096 4.718910 41 H 7.580676 5.294279 5.856875 13.992292 4.713364 42 H 6.379730 3.225871 2.149358 12.819303 4.014985 43 H 3.352576 7.361460 8.691610 7.730175 5.837377 44 H 7.103998 2.100444 2.149675 11.862800 4.965931 45 H 4.101930 8.321519 9.928286 5.627722 7.128804 46 H 2.453406 5.730380 7.871947 5.646261 4.809159 47 H 5.841965 9.704092 11.456537 3.487292 8.910253 48 H 4.845874 7.616560 9.747265 3.488951 7.208564 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077199 0.000000 15 C 1.508080 2.906738 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391766 3.825874 4.481560 17 C 3.570613 3.639055 1.393805 3.635759 4.923978 18 C 3.676832 4.440465 5.910913 4.280968 2.220089 19 C 4.429688 4.394152 2.446938 4.845317 5.816619 20 C 4.740553 4.799803 2.435483 4.689440 6.171572 21 C 4.906257 2.534603 3.628652 6.128210 5.434295 22 C 3.915983 4.587312 6.197999 4.752698 2.437069 23 C 5.062494 5.077512 2.789383 5.183541 6.521020 24 C 4.943356 5.555338 7.045891 5.336041 3.586066 25 C 5.647308 3.482068 4.227180 6.576377 6.158369 26 C 6.168685 6.700481 8.340286 6.599758 4.727590 27 C 5.221020 5.785576 7.051754 5.389582 4.120840 28 C 7.358860 7.821049 9.440775 7.676090 5.973973 29 C 6.581539 7.050265 8.319502 6.659492 5.504701 30 C 7.539537 7.976929 9.435059 7.705178 6.302077 31 C 8.918548 9.301014 10.737487 9.016331 7.717571 32 H 1.092618 2.820459 2.629914 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148502 2.583263 34 H 2.761979 1.088466 2.830900 4.234243 3.117334 35 H 2.165059 4.180547 3.548286 1.089608 2.745075 36 H 2.173335 4.243958 2.709040 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717123 38 H 3.225623 2.420313 2.734867 3.778453 3.760833 39 H 3.764696 3.876369 2.128195 3.649036 4.958607 40 H 5.137196 5.075627 3.422139 5.619748 6.451415 41 H 5.626339 5.709205 3.420811 5.397537 7.033211 42 H 5.096082 2.872842 3.941528 6.406557 5.613166 43 H 4.950038 5.467482 7.200232 5.791711 3.496165 44 H 6.496048 4.465614 5.023395 7.292469 6.999137 45 H 6.352840 6.887151 8.609809 6.897995 4.855225 46 H 4.568581 5.174255 6.202511 4.638920 3.713052 47 H 8.297402 8.728775 10.425960 8.646584 6.869733 48 H 7.043975 7.472114 8.564479 6.993511 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633055 6.826976 0.000000 19 C 1.381734 2.781346 7.990097 0.000000 20 C 2.750477 1.389601 8.157709 2.421299 0.000000 21 C 3.758087 4.310720 6.812280 4.515549 4.990897 22 C 6.652825 7.302867 1.365149 8.000021 8.562577 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907542 7.806806 1.474515 9.258146 9.173349 25 C 4.882516 4.336148 7.258626 5.549844 5.060489 26 C 9.118967 9.163340 2.508882 10.482208 10.525473 27 C 8.100478 7.582965 2.482649 9.404671 8.955331 28 C 10.311674 10.155812 3.777637 11.668598 11.532148 29 C 9.419423 8.749934 3.760813 10.707155 10.112911 30 C 10.450090 9.974536 4.269020 11.774552 11.348914 31 C 11.799215 11.195622 5.702844 13.109793 12.561109 32 H 2.730337 3.847393 4.308751 3.954214 4.807947 33 H 4.129571 4.489627 3.619937 5.458294 5.741314 34 H 2.886437 4.124121 4.769255 4.158716 5.113075 35 H 4.558243 3.852414 4.094879 5.580398 5.004154 36 H 3.371902 3.011340 5.346892 4.154571 3.853851 37 H 4.539832 4.635412 4.297729 5.500932 5.579136 38 H 4.019238 2.902832 4.940680 5.075031 4.221751 39 H 3.346577 1.082517 6.628940 3.863807 2.145902 40 H 2.150235 3.863638 8.634768 1.082349 3.406734 41 H 3.833451 2.163846 8.932697 3.394930 1.083091 42 H 3.696383 4.807730 7.076360 4.381822 5.368641 43 H 7.572331 8.342224 2.208861 8.907800 9.588275 44 H 5.767004 4.884366 7.970776 6.329747 5.514293 45 H 9.243727 9.554889 2.738303 10.607389 10.889568 46 H 7.335659 6.621384 2.669118 8.596802 7.983877 47 H 11.243927 11.186323 4.651800 12.608706 12.560764 48 H 9.755737 8.829147 4.627757 10.990562 10.160947 21 22 23 24 25 21 C 0.000000 22 C 6.877793 0.000000 23 C 5.057568 8.841448 0.000000 24 C 7.794921 2.536577 9.798864 0.000000 25 C 2.090439 7.684999 5.602178 7.940317 0.000000 26 C 8.856985 3.024695 11.097467 1.399334 9.079427 27 C 7.922823 3.767705 9.755930 1.398602 7.708885 28 C 9.882682 4.405924 12.201027 2.419729 9.891824 29 C 9.052082 4.948739 10.989670 2.419707 8.645799 30 C 9.974002 5.208875 12.155769 2.794668 9.697376 31 C 11.198637 6.619078 13.430800 4.228509 10.770565 32 H 4.946478 4.216074 4.823762 5.691126 6.037480 33 H 3.196437 3.838679 6.118601 4.634731 3.873736 34 H 2.646111 4.602977 5.098843 6.028100 4.138329 35 H 6.405437 4.860634 5.737957 4.898932 6.527630 36 H 6.158870 5.777563 4.330564 6.398326 6.582418 37 H 7.007861 4.626078 5.936663 5.362740 7.594300 38 H 3.697735 5.684359 5.121583 5.621475 3.161267 39 H 4.699165 7.294521 3.367809 7.439054 4.285028 40 H 5.021392 8.493832 2.159851 9.967286 6.293854 41 H 5.777366 9.439229 2.140006 9.853115 5.529357 42 H 1.080589 6.935171 5.160609 8.175276 3.149344 43 H 7.616470 1.079278 9.812368 2.940953 8.493894 44 H 3.134861 8.510276 6.188788 8.512292 1.080665 45 H 9.031861 2.728238 11.339628 2.159879 9.482223 46 H 7.297665 4.030393 8.850711 2.142379 6.971160 47 H 10.747625 5.066261 13.191202 3.402144 10.818986 48 H 9.357785 5.889134 11.141968 3.402305 8.718932 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140784 8.073323 7.518210 8.387593 33 H 5.729833 4.912591 6.821062 6.148341 7.004251 34 H 7.064829 6.465841 8.276908 7.770530 8.591706 35 H 6.222865 4.700774 7.165006 5.885083 7.023195 36 H 7.680228 6.374581 8.740141 7.612990 8.713974 37 H 6.504159 5.571686 7.605265 6.821217 7.746632 38 H 6.953986 5.251482 7.800874 6.323435 7.529338 39 H 8.825435 7.036146 9.710172 8.110576 9.395174 40 H 11.131883 10.222911 12.367273 11.552754 12.563521 41 H 11.230167 9.506857 12.165147 10.587597 11.875883 42 H 9.166777 8.467200 10.273021 9.652163 10.496958 43 H 2.914287 4.308196 4.247704 5.307128 5.285073 44 H 9.651555 8.130409 10.352781 8.945532 10.031703 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.322999 3.266364 0.000000 34 H 9.955385 2.609243 1.777474 0.000000 35 H 8.269980 3.056907 4.252492 4.737690 0.000000 36 H 9.998129 2.499119 4.718425 4.534229 1.773728 37 H 9.061829 2.475840 4.855539 4.874940 1.772307 38 H 8.696753 4.038326 2.602122 3.469907 3.476139 39 H 10.547032 4.309726 4.531630 4.586279 3.548049 40 H 13.925680 4.478114 6.132916 4.635864 6.449558 41 H 13.025607 5.787431 6.596934 6.114251 5.568013 42 H 11.768147 4.909016 3.577173 2.545420 6.839467 43 H 6.624425 5.149969 4.681329 5.387643 5.914985 44 H 11.007187 6.968969 4.770272 5.190431 7.125858 45 H 4.580118 6.836558 5.939389 7.089111 6.680794 46 H 4.595369 5.573775 4.417114 5.955117 3.853226 47 H 2.673005 8.950171 7.712400 9.118738 8.180599 48 H 2.673250 8.046660 6.631791 8.289460 6.106322 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979963 4.813309 0.000000 39 H 3.160100 4.704806 2.417812 0.000000 40 H 4.958602 6.145966 6.051968 4.946065 0.000000 41 H 4.520979 6.285804 4.772438 2.497970 4.292602 42 H 6.427930 7.183847 4.527289 5.369729 4.667928 43 H 6.811894 5.585110 6.680000 8.355059 9.333322 44 H 7.265418 8.341871 3.684971 4.668816 7.108449 45 H 7.984105 6.705841 7.484095 9.328882 11.167661 46 H 5.551002 4.970111 4.332502 6.017783 9.468312 47 H 9.722227 8.513539 8.833321 10.767392 13.269052 48 H 7.862511 7.240384 6.401276 8.083101 11.894687 41 42 43 44 45 41 H 0.000000 42 H 6.243841 0.000000 43 H 10.483846 7.600758 0.000000 44 H 5.794011 4.164927 9.321566 0.000000 45 H 11.664745 9.218073 2.254607 10.136923 0.000000 46 H 8.489371 7.909348 4.778118 7.366512 4.288357 47 H 13.215248 11.089524 4.697719 11.287686 2.452660 48 H 10.532398 10.049498 6.327487 8.897893 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747186 0.0627369 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4857036726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3500 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000558 -0.000002690 -0.000001906 2 9 0.000000378 -0.000002016 -0.000000369 3 9 -0.000000224 0.000001172 0.000000318 4 8 -0.000000313 0.000001298 0.000000522 5 7 0.000000059 -0.000000795 0.000002704 6 7 0.000000094 -0.000000213 -0.000001290 7 7 -0.000000089 0.000000436 0.000003389 8 7 -0.000000090 -0.000000974 0.000004735 9 7 -0.000000446 0.000002014 -0.000000529 10 6 0.000000003 0.000000091 0.000000193 11 6 0.000000142 -0.000000347 -0.000001412 12 6 0.000000173 -0.000001136 0.000001229 13 6 -0.000000035 0.000000386 0.000000195 14 6 -0.000000084 0.000000935 -0.000002459 15 6 0.000000238 -0.000000918 -0.000001469 16 6 0.000000143 -0.000000705 0.000000001 17 6 -0.000000342 0.000001735 0.000000489 18 6 0.000000243 -0.000001065 -0.000001536 19 6 0.000000066 -0.000000460 -0.000000041 20 6 -0.000000403 0.000002010 0.000000552 21 6 0.000000128 -0.000001612 0.000003556 22 6 0.000000520 -0.000002445 -0.000001804 23 6 -0.000000180 0.000000929 0.000000279 24 6 0.000000146 -0.000000388 -0.000001287 25 6 -0.000000215 0.000000230 0.000004661 26 6 0.000000227 -0.000001128 -0.000001606 27 6 -0.000000174 0.000000984 -0.000000759 28 6 0.000000119 -0.000000550 -0.000001297 29 6 -0.000000367 0.000001631 -0.000000684 30 6 -0.000000213 0.000000860 -0.000000889 31 6 0.000000001 0.000001662 -0.000000840 32 1 0.000000284 -0.000001185 -0.000001744 33 1 0.000000187 -0.000001255 0.000001264 34 1 0.000000367 -0.000002158 0.000000910 35 1 -0.000000259 0.000001781 -0.000002134 36 1 -0.000000171 0.000001354 -0.000002435 37 1 0.000000022 0.000000610 -0.000003557 38 1 -0.000000312 0.000001390 0.000001593 39 1 -0.000000499 0.000002584 0.000000708 40 1 0.000000254 -0.000001308 -0.000000246 41 1 -0.000000598 0.000003078 0.000000799 42 1 0.000000347 -0.000002617 0.000003218 43 1 0.000000693 -0.000003303 -0.000001983 44 1 -0.000000410 0.000001090 0.000005425 45 1 0.000000489 -0.000002201 -0.000001979 46 1 -0.000000269 0.000001575 -0.000000590 47 1 0.000000290 -0.000001083 -0.000001638 48 1 -0.000000479 0.000002717 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005425 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000053 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 9.09D-12 DEPred=-4.70D-12 R=-1.94D+00 Trust test=-1.94D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-8.19117697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 0.00000 0.00000 3.30143 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 0.00000 0.00000 2.60852 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62596 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 -0.00000 -0.00000 2.61532 R35 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95760 A7 1.79603 -0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90045 0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 0.00000 0.00000 1.94247 A26 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 -0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 0.00000 0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 0.00000 0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 -0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 0.00000 0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 -0.00000 0.00000 0.00000 0.00000 2.16126 A42 2.13087 -0.00000 0.00000 -0.00000 -0.00000 2.13087 A43 2.05873 -0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A46 2.07484 -0.00000 0.00000 -0.00000 -0.00000 2.07484 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20838 A48 2.04485 0.00000 0.00000 -0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 0.00000 -0.00000 -0.00000 2.11276 A50 2.12558 -0.00000 0.00000 0.00000 0.00000 2.12558 A51 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A54 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A55 2.14383 0.00000 0.00000 -0.00000 -0.00000 2.14383 A56 2.21121 0.00000 0.00000 0.00000 0.00000 2.21122 A57 1.92338 -0.00000 0.00000 0.00000 0.00000 1.92338 A58 2.11000 0.00000 0.00000 -0.00000 -0.00000 2.11000 A59 2.24979 0.00000 0.00000 0.00000 0.00000 2.24979 A60 2.06847 -0.00000 0.00000 0.00000 0.00000 2.06847 A61 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A62 2.13127 0.00000 0.00000 -0.00000 -0.00000 2.13127 A63 2.12227 0.00000 0.00000 0.00000 0.00000 2.12228 A64 2.08630 -0.00000 0.00000 0.00000 0.00000 2.08630 A65 2.07461 0.00000 0.00000 -0.00000 -0.00000 2.07461 A66 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A67 2.12559 -0.00000 0.00000 0.00000 0.00000 2.12559 A68 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07412 -0.00000 0.00000 -0.00000 -0.00000 2.07412 A72 2.10834 0.00000 0.00000 0.00000 0.00000 2.10835 A73 2.07450 -0.00000 0.00000 -0.00000 -0.00000 2.07450 A74 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A75 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A76 2.09934 0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 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0.00000 0.00000 0.00000 0.00000 3.13728 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00175 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000411 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-4.658406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747309 -1.743804 2.565069 2 9 0 -3.543922 -1.092393 1.743300 3 9 0 -7.012246 -1.094058 -1.394690 4 8 0 -0.864931 0.257866 -1.278683 5 7 0 -2.114366 2.041055 0.697302 6 7 0 1.541063 -1.028277 0.241960 7 7 0 -1.823962 2.732802 -0.429170 8 7 0 -3.466293 3.759394 0.714499 9 7 0 8.629833 0.991722 -1.645841 10 6 0 -1.554004 -0.222485 -0.148044 11 6 0 -0.891248 -1.574408 0.258632 12 6 0 -1.417119 0.803490 1.000096 13 6 0 -3.033836 -0.459014 -0.479764 14 6 0 -0.807059 -2.534069 -0.932207 15 6 0 0.474444 -1.399979 0.874070 16 6 0 -3.958612 -0.880207 0.471234 17 6 0 -3.520136 -0.263877 -1.771325 18 6 0 2.646809 -0.984802 1.067096 19 6 0 -5.295194 -1.101252 0.199426 20 6 0 -4.854814 -0.472598 -2.096995 21 6 0 -3.096042 2.667799 1.360355 22 6 0 2.403135 -1.339553 2.362629 23 6 0 -5.719275 -0.887645 -1.100536 24 6 0 3.942767 -0.568978 0.499842 25 6 0 -2.662349 3.750477 -0.374480 26 6 0 5.123744 -0.629077 1.248050 27 6 0 4.000785 -0.101285 -0.816967 28 6 0 6.329862 -0.228309 0.701867 29 6 0 5.202498 0.301123 -1.373922 30 6 0 6.374322 0.240199 -0.615033 31 6 0 7.622267 0.655897 -1.185762 32 1 0 -1.536900 -2.014328 1.022450 33 1 0 -0.359618 1.030105 1.143031 34 1 0 -1.830309 0.414698 1.929005 35 1 0 -0.148694 -2.126402 -1.698764 36 1 0 -1.794586 -2.698509 -1.367334 37 1 0 -0.410347 -3.498476 -0.607883 38 1 0 -1.055019 1.212148 -1.357826 39 1 0 -2.820794 0.053059 -2.534420 40 1 0 -5.976130 -1.427376 0.974957 41 1 0 -5.224440 -0.319171 -3.103435 42 1 0 -3.498534 2.302243 2.294187 43 1 0 3.089280 -1.380399 3.194721 44 1 0 -2.688847 4.508224 -1.144515 45 1 0 5.108274 -0.998511 2.266810 46 1 0 3.087403 -0.056867 -1.396440 47 1 0 7.239438 -0.279242 1.288892 48 1 0 5.237993 0.663871 -2.394663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417500 0.000000 3 F 8.735705 4.677206 0.000000 4 O 4.623897 4.258237 6.295287 0.000000 5 N 5.099303 3.599478 6.180177 2.940301 0.000000 6 N 2.557119 5.302377 8.708733 3.123351 4.794820 7 N 5.967989 4.723347 6.518848 2.786884 1.353435 8 N 7.173858 4.960272 6.370122 4.795890 2.186479 9 N 9.346071 12.807425 15.782527 9.530156 11.046684 10 C 3.869293 2.879878 5.666231 1.408511 2.480368 11 C 2.834293 3.077866 6.358524 2.391915 3.841878 12 C 3.690880 2.944489 6.375039 2.407374 1.452379 13 C 5.021828 2.367145 4.131357 2.419988 2.912260 14 C 3.907879 4.089889 6.386851 2.813946 5.029524 15 C 1.747040 4.122795 7.828882 3.029310 4.309745 16 C 5.222608 1.354675 3.584980 3.732062 3.462098 17 C 6.261436 3.611038 3.609139 2.750460 3.658281 18 C 2.535372 6.228482 9.968433 4.402183 5.653437 19 C 6.520812 2.334648 2.342973 4.864077 4.498848 20 C 7.398282 4.104930 2.352436 4.137920 4.651515 21 C 5.973685 3.806086 6.089211 4.213093 1.340200 22 C 1.716439 5.984325 10.140370 5.146956 5.882996 23 C 7.482404 3.586292 1.341979 4.990851 4.980449 24 C 3.982001 7.607277 11.130016 5.192376 6.598494 25 C 7.103086 5.358690 6.590292 4.030710 2.090723 26 C 4.704289 8.694157 12.429100 6.560127 7.734544 27 C 4.972037 8.028691 11.072769 4.900751 6.654150 28 C 6.077264 9.966084 13.533547 7.478233 8.743856 29 C 6.288568 9.389293 12.294182 6.068330 7.800887 30 C 6.761109 10.281494 13.475471 7.269630 8.776282 31 C 8.190992 11.675603 14.740250 8.497034 10.013322 32 H 2.769560 2.323301 6.055483 3.302972 4.109176 33 H 3.307877 3.873644 7.430313 2.591600 2.073604 34 H 3.421669 2.289603 6.338435 3.353478 2.059810 35 H 4.373725 4.944144 6.947413 2.524717 5.193525 36 H 4.778753 3.913544 5.458845 3.100366 5.179618 37 H 3.806136 4.597455 7.070033 3.842750 5.940841 38 H 5.232126 4.595926 6.388153 0.976243 2.456187 39 H 6.478030 4.487078 4.492564 2.333286 3.859429 40 H 6.916156 2.572586 2.607654 5.834663 5.198108 41 H 8.356034 5.187760 2.591623 4.761094 5.448745 42 H 5.871205 3.439345 6.122813 4.886793 2.129362 43 H 2.452214 6.796245 11.098897 6.191207 6.709798 44 H 8.040897 6.359052 7.080955 4.627117 3.131970 45 H 4.434235 8.668528 12.661861 7.058908 7.991799 46 H 4.900545 7.409774 10.152766 3.966593 5.986938 47 H 6.776526 10.823519 14.525014 8.518316 9.655434 48 H 7.110702 9.865559 12.416063 6.217389 8.094077 6 7 8 9 10 6 N 0.000000 7 N 5.091122 0.000000 8 N 6.943968 2.249249 0.000000 9 N 7.608866 10.667402 12.631210 0.000000 10 C 3.221931 2.980877 4.500688 10.364759 0.000000 11 C 2.492925 4.460391 5.940381 10.043058 1.559592 12 C 3.561036 2.435275 3.608053 10.391230 1.545829 13 C 4.666331 3.413803 4.405480 11.811246 1.534891 14 C 3.026509 5.387677 7.027862 10.099277 2.552696 15 C 1.294372 4.905199 6.494151 8.864567 2.558478 16 C 5.506443 4.292004 4.671987 12.901747 2.568705 17 C 5.500305 3.695737 4.729581 12.215319 2.549987 18 C 1.380367 6.003930 7.746079 6.860266 4.438977 19 C 6.836779 5.210044 5.218818 14.201828 3.858688 20 C 6.832769 4.716173 5.267091 13.571421 3.841395 21 C 6.034445 2.196546 1.321286 12.220580 3.606506 22 C 2.310259 6.499735 7.947690 7.763661 4.817703 23 C 7.384753 5.360208 5.474053 14.481929 4.324253 24 C 2.458788 6.709692 8.583417 5.385938 5.545656 25 C 6.394150 1.319676 1.353617 11.693607 4.130875 26 C 3.742617 7.898475 9.660853 4.826412 6.834231 27 C 2.833880 6.489231 8.544442 4.828020 5.596234 28 C 4.876890 8.748272 10.576700 3.505720 7.929547 29 C 4.217166 7.495115 9.563947 3.506778 6.886745 30 C 5.069898 8.570850 10.535183 2.591270 7.955533 31 C 6.469612 9.701402 11.670426 1.157428 9.276441 32 H 3.324953 4.972409 6.095348 10.932455 2.140339 33 H 2.943035 2.741404 4.157413 9.412200 2.159262 34 H 4.036638 3.306756 3.916435 11.069194 2.190087 35 H 2.797779 5.294361 7.174462 9.316009 2.829228 36 H 4.062764 5.511819 6.988071 11.061820 2.770423 37 H 3.260693 6.392110 7.985248 10.147122 3.500217 38 H 3.783974 1.940635 4.073971 9.691640 1.941837 39 H 5.282364 3.550602 4.970822 11.523346 2.715783 40 H 7.563382 6.043108 5.767990 15.035118 4.718908 41 H 7.580668 5.294288 5.856825 13.992280 4.713363 42 H 6.379775 3.225871 2.149358 12.819460 4.014964 43 H 3.352576 7.361451 8.691635 7.730183 5.837373 44 H 7.104033 2.100445 2.149675 11.862951 4.965927 45 H 4.101939 8.321472 9.928270 5.627720 7.128793 46 H 2.453397 5.730564 7.872156 5.646262 4.809218 47 H 5.841969 9.704090 11.456578 3.487292 8.910254 48 H 4.845869 7.616748 9.747500 3.488953 7.208617 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531709 3.904519 3.077189 0.000000 15 C 1.508080 2.906746 3.876379 2.488182 0.000000 16 C 3.152116 3.094143 1.391766 3.825858 4.481566 17 C 3.570612 3.639055 1.393806 3.635750 4.923973 18 C 3.676833 4.440494 5.910919 4.280963 2.220090 19 C 4.429687 4.394153 2.446938 4.845298 5.816624 20 C 4.740550 4.799803 2.435483 4.689426 6.171568 21 C 4.906244 2.534603 3.628618 6.128190 5.434304 22 C 3.915983 4.587316 6.198000 4.752700 2.437069 23 C 5.062492 5.077512 2.789384 5.183523 6.521021 24 C 4.943356 5.555385 7.045900 5.336027 3.586066 25 C 5.647303 3.482066 4.227163 6.576372 6.158372 26 C 6.168689 6.700494 8.340286 6.599768 4.727593 27 C 5.221015 5.785675 7.051778 5.389535 4.120837 28 C 7.358863 7.821078 9.440779 7.676090 5.973975 29 C 6.581534 7.050366 8.319527 6.659444 5.504698 30 C 7.539536 7.976998 9.435075 7.705154 6.302077 31 C 8.918547 9.301090 10.737505 9.016303 7.717571 32 H 1.092618 2.820452 2.629918 2.150229 2.108304 33 H 2.801479 1.090914 3.464445 4.148512 2.583275 34 H 2.761979 1.088466 2.830905 4.234242 3.117343 35 H 2.165059 4.180552 3.548266 1.089608 2.745080 36 H 2.173335 4.243960 2.709032 1.091597 3.443627 37 H 2.164290 4.701712 4.017143 1.092085 2.717118 38 H 3.225625 2.420313 2.734867 3.778462 3.760828 39 H 3.764696 3.876371 2.128196 3.649034 4.958601 40 H 5.137194 5.075626 3.422138 5.619728 6.451422 41 H 5.626337 5.709205 3.420811 5.397523 7.033205 42 H 5.096062 2.872842 3.941484 6.406525 5.613175 43 H 4.950037 5.467485 7.200232 5.791714 3.496165 44 H 6.496045 4.465613 5.023382 7.292467 6.999140 45 H 6.352850 6.887128 8.609802 6.898030 4.855232 46 H 4.568572 5.174390 6.202546 4.638843 3.713046 47 H 8.297406 8.728785 10.425959 8.646597 6.869735 48 H 7.043967 7.472242 8.564513 6.993444 6.134777 16 17 18 19 20 16 C 0.000000 17 C 2.366684 0.000000 18 C 6.633067 6.826974 0.000000 19 C 1.381735 2.781346 7.990108 0.000000 20 C 2.750476 1.389601 8.157706 2.421299 0.000000 21 C 3.758046 4.310684 6.812329 4.515503 4.990855 22 C 6.652834 7.302862 1.365149 8.000032 8.562574 23 C 2.360180 2.382279 8.642883 1.383970 1.382927 24 C 7.907558 7.806805 1.474515 9.258158 9.173346 25 C 4.882496 4.336129 7.258661 5.549821 5.060466 26 C 9.118975 9.163332 2.508883 10.482215 10.525466 27 C 8.100506 7.582974 2.482649 9.404692 8.955333 28 C 10.311686 10.155806 3.777638 11.668607 11.532141 29 C 9.419452 8.749943 3.760813 10.707176 10.112912 30 C 10.450111 9.974538 4.269021 11.774568 11.348911 31 C 11.799238 11.195625 5.702846 13.109810 12.561107 32 H 2.730341 3.847400 4.308751 3.954220 4.807955 33 H 4.129572 4.489625 3.619975 5.458295 5.741312 34 H 2.886443 4.124127 4.769285 4.158723 5.113081 35 H 4.558220 3.852387 4.094883 5.580369 5.004121 36 H 3.371878 3.011339 5.346889 4.154543 3.853840 37 H 4.539825 4.635409 4.297710 5.500924 5.579129 38 H 4.019237 2.902832 4.940684 5.075031 4.221751 39 H 3.346577 1.082517 6.628933 3.863807 2.145901 40 H 2.150235 3.863638 8.634781 1.082349 3.406734 41 H 3.833450 2.163845 8.932690 3.394929 1.083091 42 H 3.696325 4.807684 7.076416 4.381757 5.368586 43 H 7.572342 8.342219 2.208862 8.907812 9.588273 44 H 5.766987 4.884351 7.970808 6.329726 5.514273 45 H 9.243729 9.554878 2.738305 10.607393 10.889559 46 H 7.335695 6.621402 2.669118 8.596828 7.983884 47 H 11.243934 11.186313 4.651800 12.608713 12.560754 48 H 9.755773 8.829162 4.627757 10.990587 10.160951 21 22 23 24 25 21 C 0.000000 22 C 6.877817 0.000000 23 C 5.057521 8.841452 0.000000 24 C 7.795001 2.536578 9.798867 0.000000 25 C 2.090439 7.685004 5.602154 7.940383 0.000000 26 C 8.857024 3.024694 11.097467 1.399334 9.079446 27 C 7.922974 3.767708 9.755939 1.398602 7.709035 28 C 9.882748 4.405925 12.201027 2.419729 9.891871 29 C 9.052248 4.948743 10.989678 2.419708 8.645967 30 C 9.974126 5.208878 12.155774 2.794669 9.697491 31 C 11.198777 6.619082 13.430805 4.228511 10.770698 32 H 4.946455 4.216073 4.823769 5.691125 6.037469 33 H 3.196449 3.838685 6.118601 4.634790 3.873736 34 H 2.646111 4.602985 5.098850 6.028145 4.138327 35 H 6.405422 4.860645 5.737924 4.898927 6.527626 36 H 6.158841 5.777564 4.330542 6.398317 6.582415 37 H 7.007843 4.626075 5.936654 5.362706 7.594294 38 H 3.697730 5.684346 5.121583 5.621494 3.161265 39 H 4.699138 7.294511 3.367809 7.439048 4.285014 40 H 5.021344 8.493847 2.159851 9.967301 6.293829 41 H 5.777325 9.439223 2.140007 9.853105 5.529334 42 H 1.080589 6.935204 5.160545 8.175362 3.149344 43 H 7.616496 1.079278 9.812374 2.940956 8.493899 44 H 3.134860 8.510278 6.188766 8.512355 1.080665 45 H 9.031849 2.728236 11.339627 2.159880 9.482188 46 H 7.297857 4.030397 8.850724 2.142379 6.971364 47 H 10.747665 5.066260 13.191200 3.402144 10.819003 48 H 9.357993 5.889139 11.141979 3.402306 8.719156 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783201 1.384284 2.420773 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718127 2.452606 2.452866 1.433843 32 H 6.806908 6.140778 8.073325 7.518204 8.387591 33 H 5.729849 4.912714 6.821098 6.148463 7.004334 34 H 7.064844 6.465932 8.276939 7.770624 8.591772 35 H 6.222885 4.700728 7.165017 5.885036 7.023177 36 H 7.680239 6.374543 8.740144 7.612950 8.713955 37 H 6.504160 5.571599 7.605251 6.821128 7.746578 38 H 6.953978 5.251551 7.800879 6.323507 7.529378 39 H 8.825422 7.036151 9.710161 8.110580 9.395171 40 H 11.131894 10.222933 12.367286 11.552777 12.563540 41 H 11.230155 9.506850 12.165133 10.587588 11.875871 42 H 9.166827 8.467350 10.273098 9.652329 10.497089 43 H 2.914285 4.308204 4.247706 5.307137 5.285080 44 H 9.651570 8.130562 10.352824 8.945706 10.031820 45 H 1.083786 3.397238 2.129444 3.866891 3.382646 46 H 3.386360 1.082603 3.865983 2.145295 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792683 0.000000 33 H 8.323089 3.266360 0.000000 34 H 9.955459 2.609234 1.777474 0.000000 35 H 8.269957 3.056907 4.252508 4.737692 0.000000 36 H 9.998106 2.499115 4.718434 4.534224 1.773728 37 H 9.061769 2.475844 4.855545 4.874939 1.772306 38 H 8.696799 4.038326 2.602116 3.469908 3.476144 39 H 10.547029 4.309734 4.531628 4.586285 3.548027 40 H 13.925701 4.478117 6.132917 4.635868 6.449530 41 H 13.025594 5.787438 6.596932 6.114257 5.567979 42 H 11.768293 4.908983 3.577190 2.545419 6.839443 43 H 6.624433 5.149967 4.681331 5.387650 5.914997 44 H 11.007325 6.968960 4.770271 5.190430 7.125857 45 H 4.580118 6.836567 5.939361 7.089091 6.680840 46 H 4.595369 5.573765 4.417281 5.955237 3.853141 47 H 2.673005 8.950174 7.712413 9.118750 8.180622 48 H 2.673250 8.046651 6.631943 8.289578 6.106251 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979985 4.813314 0.000000 39 H 3.160114 4.704807 2.417813 0.000000 40 H 4.958570 6.145956 6.051967 4.946065 0.000000 41 H 4.520973 6.285798 4.772437 2.497968 4.292603 42 H 6.427884 7.183819 4.527281 5.369694 4.667860 43 H 6.811894 5.585108 6.679985 8.355049 9.333339 44 H 7.265421 8.341869 3.684971 4.668805 7.108427 45 H 7.984139 6.705883 7.484062 9.328866 11.167669 46 H 5.550939 4.969984 4.332614 6.017796 9.468339 47 H 9.722241 8.513544 8.833310 10.767377 13.269062 48 H 7.862453 7.240267 6.401378 8.083111 11.894714 41 42 43 44 45 41 H 0.000000 42 H 6.243788 0.000000 43 H 10.483841 7.600797 0.000000 44 H 5.793991 4.164927 9.321567 0.000000 45 H 11.664734 9.218074 2.254595 10.136882 0.000000 46 H 8.489368 7.909531 4.778127 7.366721 4.288358 47 H 13.215233 11.089577 4.697717 11.287698 2.452657 48 H 10.532390 10.049701 6.327498 8.898130 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747200 0.0627363 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4849078767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000001 -0.000002 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3542 235. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3374 1635. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000429 -0.000002619 -0.000002321 2 9 0.000000268 -0.000001965 -0.000000543 3 9 -0.000000155 0.000001167 0.000000421 4 8 -0.000000193 0.000001092 0.000000439 5 7 -0.000000116 -0.000001400 0.000003379 6 7 0.000000730 0.000000227 -0.000001418 7 7 -0.000000284 0.000000329 0.000002977 8 7 0.000000254 -0.000000856 0.000004476 9 7 -0.000000291 0.000002150 -0.000000679 10 6 -0.000000010 0.000000196 0.000000289 11 6 -0.000000010 -0.000000230 -0.000001368 12 6 0.000000188 -0.000000897 0.000001183 13 6 -0.000000217 0.000000449 -0.000000356 14 6 0.000000065 0.000000753 -0.000002725 15 6 0.000000041 -0.000001488 -0.000000755 16 6 -0.000000343 -0.000000861 0.000000406 17 6 -0.000000249 0.000001744 0.000000715 18 6 -0.000000446 -0.000001432 -0.000001927 19 6 0.000000676 -0.000000407 0.000000418 20 6 -0.000000604 0.000001972 0.000000690 21 6 0.000000562 -0.000002046 0.000003562 22 6 0.000000726 -0.000002330 -0.000001427 23 6 -0.000000253 0.000001053 -0.000000328 24 6 0.000000364 -0.000000308 -0.000001272 25 6 -0.000000700 0.000001008 0.000004786 26 6 0.000000563 -0.000001132 -0.000001538 27 6 -0.000000204 0.000001148 -0.000001111 28 6 0.000000016 -0.000000691 -0.000001015 29 6 -0.000000256 0.000001623 -0.000000492 30 6 -0.000000147 0.000001039 -0.000001344 31 6 -0.000000484 0.000001396 -0.000000425 32 1 0.000000423 -0.000001104 -0.000001814 33 1 0.000000171 -0.000001221 0.000001355 34 1 0.000000353 -0.000002263 0.000000812 35 1 -0.000000263 0.000001837 -0.000002108 36 1 -0.000000095 0.000001410 -0.000002384 37 1 -0.000000056 0.000000675 -0.000003482 38 1 -0.000000273 0.000001364 0.000001736 39 1 -0.000000422 0.000002536 0.000000782 40 1 0.000000152 -0.000001332 -0.000000297 41 1 -0.000000674 0.000003069 0.000000753 42 1 0.000000353 -0.000002507 0.000003155 43 1 0.000000733 -0.000003236 -0.000002049 44 1 -0.000000311 0.000001087 0.000005327 45 1 0.000000446 -0.000002248 -0.000002021 46 1 -0.000000235 0.000001582 -0.000000517 47 1 0.000000298 -0.000001092 -0.000001664 48 1 -0.000000523 0.000002760 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005327 RMS 0.000001498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000590 RMS 0.000000125 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 2.46D-11 DEPred=-4.66D-11 R=-5.27D-01 Trust test=-5.27D-01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.54351020D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51727 0.48273 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30143 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60852 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62596 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 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0.00000 3.14047 D116 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 3.13728 0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00175 0.00000 0.00000 -0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.287157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747306 -1.743818 2.565068 2 9 0 -3.543920 -1.092386 1.743307 3 9 0 -7.012255 -1.094053 -1.394670 4 8 0 -0.864933 0.257844 -1.278696 5 7 0 -2.114351 2.041053 0.697283 6 7 0 1.541058 -1.028283 0.241961 7 7 0 -1.823953 2.732787 -0.429199 8 7 0 -3.466248 3.759415 0.714487 9 7 0 8.629818 0.991765 -1.645823 10 6 0 -1.554004 -0.222496 -0.148050 11 6 0 -0.891252 -1.574420 0.258631 12 6 0 -1.417112 0.803485 1.000082 13 6 0 -3.033840 -0.459022 -0.479764 14 6 0 -0.807063 -2.534084 -0.932205 15 6 0 0.474440 -1.399991 0.874070 16 6 0 -3.958614 -0.880205 0.471241 17 6 0 -3.520143 -0.263890 -1.771324 18 6 0 2.646803 -0.984808 1.067096 19 6 0 -5.295197 -1.101245 0.199439 20 6 0 -4.854824 -0.472606 -2.096988 21 6 0 -3.096005 2.667819 1.360346 22 6 0 2.403131 -1.339562 2.362629 23 6 0 -5.719282 -0.887644 -1.100524 24 6 0 3.942760 -0.568976 0.499844 25 6 0 -2.662322 3.750477 -0.374504 26 6 0 5.123743 -0.629110 1.248042 27 6 0 4.000771 -0.101240 -0.816950 28 6 0 6.329859 -0.228332 0.701862 29 6 0 5.202482 0.301178 -1.373900 30 6 0 6.374311 0.240221 -0.615022 31 6 0 7.622255 0.655930 -1.185746 32 1 0 -1.536905 -2.014336 1.022451 33 1 0 -0.359609 1.030094 1.143015 34 1 0 -1.830303 0.414700 1.928994 35 1 0 -0.148690 -2.126425 -1.698758 36 1 0 -1.794588 -2.698517 -1.367337 37 1 0 -0.410361 -3.498494 -0.607874 38 1 0 -1.055017 1.212126 -1.357844 39 1 0 -2.820802 0.053038 -2.534423 40 1 0 -5.976133 -1.427363 0.974973 41 1 0 -5.224453 -0.319184 -3.103427 42 1 0 -3.498489 2.302279 2.294187 43 1 0 3.089276 -1.380405 3.194721 44 1 0 -2.688818 4.508217 -1.144546 45 1 0 5.108278 -0.998582 2.266787 46 1 0 3.087384 -0.056797 -1.396413 47 1 0 7.239439 -0.279292 1.288878 48 1 0 5.237972 0.663961 -2.394629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417496 0.000000 3 F 8.735703 4.677205 0.000000 4 O 4.623903 4.258238 6.295288 0.000000 5 N 5.099308 3.599482 6.180180 2.940301 0.000000 6 N 2.557119 5.302372 8.708734 3.123349 4.794805 7 N 5.967997 4.723348 6.518844 2.786881 1.353436 8 N 7.173860 4.960290 6.370155 4.795897 2.186479 9 N 9.346070 12.807411 15.782527 9.530148 11.046643 10 C 3.869297 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077867 6.358525 2.391915 3.841878 12 C 3.690886 2.944490 6.375039 2.407375 1.452379 13 C 5.021828 2.367145 4.131357 2.419989 2.912263 14 C 3.907876 4.089895 6.386859 2.813941 5.029524 15 C 1.747039 4.122792 7.828882 3.029313 4.309742 16 C 5.222606 1.354675 3.584979 3.732063 3.462102 17 C 6.261437 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228474 9.968432 4.402182 5.653423 19 C 6.520808 2.334647 2.342973 4.864077 4.498852 20 C 7.398283 4.104930 2.352436 4.137921 4.651518 21 C 5.973686 3.806104 6.089237 4.213099 1.340199 22 C 1.716439 5.984319 10.140368 5.146959 5.882991 23 C 7.482403 3.586292 1.341978 4.990851 4.980452 24 C 3.982001 7.607269 11.130016 5.192374 6.598472 25 C 7.103092 5.358699 6.590306 4.030714 2.090724 26 C 4.704289 8.694153 12.429100 6.560131 7.734540 27 C 4.972036 8.028677 11.072768 4.900737 6.654099 28 C 6.077263 9.966077 13.533548 7.478235 8.743844 29 C 6.288567 9.389278 12.294182 6.068316 7.800834 30 C 6.761107 10.281482 13.475470 7.269624 8.776248 31 C 8.190991 11.675591 14.740250 8.497027 10.013284 32 H 2.769560 2.323302 6.055481 3.302971 4.109179 33 H 3.307881 3.873643 7.430313 2.591603 2.073604 34 H 3.421675 2.289601 6.338430 3.353478 2.059810 35 H 4.373717 4.944151 6.947430 2.524716 5.193525 36 H 4.778753 3.913556 5.458855 3.100353 5.179617 37 H 3.806132 4.597456 7.070035 3.842747 5.940841 38 H 5.232132 4.595927 6.388153 0.976243 2.456187 39 H 6.478031 4.487078 4.492565 2.333285 3.859430 40 H 6.916153 2.572587 2.607653 5.834664 5.198113 41 H 8.356035 5.187761 2.591623 4.761095 5.448748 42 H 5.871205 3.439372 6.122850 4.886801 2.129362 43 H 2.452215 6.796238 11.098894 6.191210 6.709792 44 H 8.040903 6.359060 7.080968 4.627119 3.131971 45 H 4.434234 8.668527 12.661860 7.058916 7.991814 46 H 4.900545 7.409755 10.152764 3.966568 5.986867 47 H 6.776526 10.823515 14.525015 8.518321 9.655433 48 H 7.110701 9.865541 12.416062 6.217370 8.094007 6 7 8 9 10 6 N 0.000000 7 N 5.091109 0.000000 8 N 6.943950 2.249249 0.000000 9 N 7.608866 10.667364 12.631143 0.000000 10 C 3.221926 2.980875 4.500697 10.364747 0.000000 11 C 2.492925 4.460389 5.940388 10.043058 1.559592 12 C 3.561023 2.435276 3.608053 10.391201 1.545828 13 C 4.666329 3.413800 4.405500 11.811240 1.534891 14 C 3.026512 5.387672 7.027873 10.099286 2.552696 15 C 1.294373 4.905199 6.494149 8.864567 2.558479 16 C 5.506440 4.292002 4.672010 12.901738 2.568706 17 C 5.500306 3.695732 4.729603 12.215317 2.549987 18 C 1.380366 6.003921 7.746056 6.860265 4.438973 19 C 6.836776 5.210041 5.218846 14.201821 3.858688 20 C 6.832770 4.716168 5.267119 13.571422 3.841395 21 C 6.034427 2.196545 1.321286 12.220521 3.606515 22 C 2.310259 6.499736 7.947676 7.763659 4.817703 23 C 7.384753 5.360204 5.474083 14.481927 4.324253 24 C 2.458788 6.709675 8.583382 5.385937 5.545650 25 C 6.394135 1.319677 1.353617 11.693552 4.130879 26 C 3.742615 7.898478 9.660837 4.826412 6.834231 27 C 2.833883 6.489181 8.544375 4.828019 5.596218 28 C 4.876889 8.748266 10.576672 3.505721 7.929545 29 C 4.217167 7.495062 9.563872 3.506777 6.886730 30 C 5.069898 8.570819 10.535129 2.591270 7.955524 31 C 6.469612 9.701367 11.670364 1.157428 9.276431 32 H 3.324954 4.972409 6.095359 10.932455 2.140340 33 H 2.943017 2.741409 4.157408 9.412167 2.159262 34 H 4.036626 3.306757 3.916435 11.069167 2.190085 35 H 2.797776 5.294357 7.174473 9.316014 2.829230 36 H 4.062765 5.511808 6.988085 11.061826 2.770419 37 H 3.260705 6.392107 7.985257 10.147147 3.500217 38 H 3.783968 1.940632 4.073975 9.691621 1.941836 39 H 5.282365 3.550596 4.970840 11.523346 2.715782 40 H 7.563380 6.043107 5.768019 15.035110 4.718909 41 H 7.580671 5.294282 5.856853 13.992284 4.713363 42 H 6.379757 3.225871 2.149358 12.819398 4.014976 43 H 3.352576 7.361451 8.691618 7.730179 5.837373 44 H 7.104019 2.100444 2.149675 11.862893 4.965930 45 H 4.101934 8.321495 9.928276 5.627721 7.128798 46 H 2.453402 5.730489 7.872069 5.646261 4.809194 47 H 5.841967 9.704096 11.456563 3.487292 8.910255 48 H 4.845872 7.616675 9.747404 3.488952 7.208597 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531709 3.904518 3.077194 0.000000 15 C 1.508080 2.906743 3.876380 2.488182 0.000000 16 C 3.152118 3.094143 1.391766 3.825866 4.481564 17 C 3.570613 3.639055 1.393806 3.635754 4.923975 18 C 3.676832 4.440483 5.910916 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845306 5.816622 20 C 4.740552 4.799803 2.435483 4.689432 6.171570 21 C 4.906251 2.534603 3.628637 6.128200 5.434300 22 C 3.915983 4.587313 6.198000 4.752700 2.437069 23 C 5.062493 5.077512 2.789383 5.183531 6.521021 24 C 4.943356 5.555368 7.045897 5.336031 3.586066 25 C 5.647306 3.482067 4.227172 6.576376 6.158371 26 C 6.168687 6.700492 8.340287 6.599762 4.727592 27 C 5.221017 5.785636 7.051769 5.389553 4.120839 28 C 7.358862 7.821070 9.440779 7.676087 5.973974 29 C 6.581536 7.050328 8.319518 6.659462 5.504700 30 C 7.539536 7.976973 9.435070 7.705161 6.302077 31 C 8.918547 9.301063 10.737499 9.016312 7.717571 32 H 1.092618 2.820455 2.629917 2.150229 2.108304 33 H 2.801477 1.090914 3.464446 4.148508 2.583270 34 H 2.761979 1.088466 2.830902 4.234242 3.117340 35 H 2.165059 4.180550 3.548276 1.089608 2.745076 36 H 2.173335 4.243958 2.709034 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717121 38 H 3.225624 2.420313 2.734867 3.778457 3.760829 39 H 3.764696 3.876370 2.128195 3.649034 4.958603 40 H 5.137196 5.075627 3.422139 5.619737 6.451420 41 H 5.626339 5.709205 3.420811 5.397530 7.033208 42 H 5.096073 2.872842 3.941508 6.406542 5.613172 43 H 4.950037 5.467481 7.200232 5.791714 3.496165 44 H 6.496047 4.465614 5.023389 7.292469 6.999139 45 H 6.352845 6.887140 8.609805 6.898012 4.855228 46 H 4.568577 5.174336 6.202532 4.638875 3.713050 47 H 8.297404 8.728785 10.425961 8.646589 6.869734 48 H 7.043971 7.472193 8.564500 6.993470 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633063 6.826974 0.000000 19 C 1.381734 2.781346 7.990104 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758068 4.310704 6.812307 4.515528 4.990878 22 C 6.652831 7.302863 1.365149 8.000028 8.562575 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907553 7.806805 1.474515 9.258154 9.173347 25 C 4.882507 4.336139 7.258646 5.549833 5.060478 26 C 9.118973 9.163335 2.508882 10.482213 10.525469 27 C 8.100496 7.582970 2.482649 9.404684 8.955332 28 C 10.311682 10.155809 3.777638 11.668604 11.532144 29 C 9.419442 8.749939 3.760813 10.707168 10.112912 30 C 10.450104 9.974537 4.269020 11.774562 11.348913 31 C 11.799231 11.195624 5.702845 13.109804 12.561108 32 H 2.730340 3.847398 4.308751 3.954218 4.807953 33 H 4.129571 4.489626 3.619960 5.458294 5.741313 34 H 2.886439 4.124123 4.769274 4.158719 5.113077 35 H 4.558232 3.852402 4.094877 5.580383 5.004138 36 H 3.371889 3.011338 5.346889 4.154555 3.853843 37 H 4.539827 4.635410 4.297719 5.500926 5.579131 38 H 4.019238 2.902832 4.940681 5.075031 4.221751 39 H 3.346577 1.082517 6.628934 3.863807 2.145902 40 H 2.150235 3.863638 8.634776 1.082349 3.406734 41 H 3.833451 2.163846 8.932692 3.394930 1.083091 42 H 3.696357 4.807710 7.076391 4.381793 5.368617 43 H 7.572338 8.342220 2.208862 8.907808 9.588274 44 H 5.766996 4.884359 7.970793 6.329737 5.514284 45 H 9.243729 9.554882 2.738304 10.607392 10.889563 46 H 7.335681 6.621394 2.669118 8.596818 7.983881 47 H 11.243933 11.186317 4.651801 12.608711 12.560758 48 H 9.755760 8.829156 4.627757 10.990578 10.160950 21 22 23 24 25 21 C 0.000000 22 C 6.877803 0.000000 23 C 5.057547 8.841451 0.000000 24 C 7.794968 2.536578 9.798866 0.000000 25 C 2.090439 7.684998 5.602167 7.940357 0.000000 26 C 8.857009 3.024694 11.097467 1.399334 9.079440 27 C 7.922912 3.767707 9.755935 1.398602 7.708974 28 C 9.882722 4.405924 12.201028 2.419729 9.891855 29 C 9.052181 4.948741 10.989675 2.419708 8.645900 30 C 9.974077 5.208876 12.155772 2.794668 9.697447 31 C 11.198722 6.619079 13.430804 4.228510 10.770647 32 H 4.946467 4.216074 4.823767 5.691126 6.037475 33 H 3.196442 3.838679 6.118601 4.634768 3.873736 34 H 2.646111 4.602982 5.098846 6.028130 4.138328 35 H 6.405432 4.860639 5.737940 4.898924 6.527631 36 H 6.158856 5.777565 4.330551 6.398318 6.582416 37 H 7.007852 4.626080 5.936656 5.362721 7.594298 38 H 3.697733 5.684348 5.121583 5.621486 3.161267 39 H 4.699153 7.294514 3.367809 7.439049 4.285022 40 H 5.021370 8.493842 2.159851 9.967297 6.293842 41 H 5.777348 9.439226 2.140006 9.853109 5.529347 42 H 1.080589 6.935186 5.160581 8.175326 3.149344 43 H 7.616479 1.079278 9.812372 2.940954 8.493892 44 H 3.134861 8.510273 6.188778 8.512329 1.080665 45 H 9.031854 2.728236 11.339627 2.159880 9.482204 46 H 7.297777 4.030395 8.850719 2.142379 6.971280 47 H 10.747650 5.066260 13.191201 3.402144 10.819000 48 H 9.357909 5.889137 11.141975 3.402306 8.719067 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806906 6.140781 8.073324 7.518207 8.387591 33 H 5.729846 4.912667 6.821087 6.148417 7.004304 34 H 7.064842 6.465897 8.276931 7.770589 8.591750 35 H 6.222871 4.700743 7.165007 5.885051 7.023179 36 H 7.680231 6.374556 8.740139 7.612963 8.713959 37 H 6.504159 5.571636 7.605256 6.821166 7.746600 38 H 6.953982 5.251523 7.800878 6.323478 7.529363 39 H 8.825427 7.036148 9.710165 8.110578 9.395172 40 H 11.131891 10.222925 12.367283 11.552769 12.563534 41 H 11.230160 9.506852 12.165139 10.587591 11.875876 42 H 9.166806 8.467289 10.273067 9.652262 10.497036 43 H 2.914285 4.308200 4.247704 5.307133 5.285076 44 H 9.651565 8.130500 10.352809 8.945636 10.031775 45 H 1.083786 3.397238 2.129445 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323057 3.266361 0.000000 34 H 9.955433 2.609237 1.777474 0.000000 35 H 8.269961 3.056907 4.252502 4.737691 0.000000 36 H 9.998111 2.499118 4.718429 4.534225 1.773728 37 H 9.061793 2.475841 4.855543 4.874938 1.772307 38 H 8.696782 4.038325 2.602119 3.469907 3.476143 39 H 10.547030 4.309731 4.531629 4.586281 3.548039 40 H 13.925694 4.478117 6.132917 4.635866 6.449544 41 H 13.025600 5.787436 6.596934 6.114254 5.567997 42 H 11.768235 4.909000 3.577180 2.545420 6.839457 43 H 6.624429 5.149969 4.681326 5.387646 5.914990 44 H 11.007272 6.968965 4.770272 5.190431 7.125860 45 H 4.580118 6.836562 5.939375 7.089103 6.680815 46 H 4.595369 5.573770 4.417215 5.955190 3.853173 47 H 2.673005 8.950172 7.712413 9.118750 8.180606 48 H 2.673250 8.046656 6.631885 8.289533 6.106277 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979973 4.813312 0.000000 39 H 3.160105 4.704806 2.417813 0.000000 40 H 4.958585 6.145958 6.051968 4.946065 0.000000 41 H 4.520974 6.285800 4.772438 2.497970 4.292602 42 H 6.427908 7.183833 4.527286 5.369713 4.667898 43 H 6.811896 5.585114 6.679987 8.355051 9.333334 44 H 7.265419 8.341871 3.684972 4.668811 7.108439 45 H 7.984122 6.705864 7.484075 9.328871 11.167667 46 H 5.550963 4.970039 4.332567 6.017789 9.468329 47 H 9.722232 8.513541 8.833316 10.767383 13.269060 48 H 7.862474 7.240317 6.401338 8.083106 11.894705 41 42 43 44 45 41 H 0.000000 42 H 6.243818 0.000000 43 H 10.483843 7.600774 0.000000 44 H 5.794002 4.164927 9.321560 0.000000 45 H 11.664738 9.218073 2.254599 10.136900 0.000000 46 H 8.489368 7.909456 4.778123 7.366635 4.288357 47 H 13.215239 11.089556 4.697717 11.287697 2.452659 48 H 10.532393 10.049619 6.327492 8.898035 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747194 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4850837546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1470 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2312 1787. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000611 -0.000002728 -0.000001962 2 9 0.000000369 -0.000002011 -0.000000390 3 9 -0.000000257 0.000001180 0.000000334 4 8 -0.000000323 0.000001276 0.000000523 5 7 -0.000000080 -0.000000829 0.000002753 6 7 0.000000341 -0.000000233 -0.000001394 7 7 -0.000000136 0.000000413 0.000003356 8 7 -0.000000072 -0.000000880 0.000004791 9 7 -0.000000477 0.000002037 -0.000000510 10 6 -0.000000046 0.000000062 0.000000207 11 6 0.000000053 -0.000000281 -0.000001478 12 6 0.000000170 -0.000001093 0.000001180 13 6 -0.000000095 0.000000376 0.000000147 14 6 -0.000000064 0.000000932 -0.000002483 15 6 0.000000072 -0.000000957 -0.000001291 16 6 0.000000117 -0.000000692 -0.000000041 17 6 -0.000000266 0.000001733 0.000000615 18 6 0.000000180 -0.000001042 -0.000001510 19 6 0.000000139 -0.000000441 0.000000008 20 6 -0.000000448 0.000002006 0.000000549 21 6 0.000000298 -0.000001708 0.000003551 22 6 0.000000548 -0.000002418 -0.000001792 23 6 -0.000000159 0.000000922 0.000000255 24 6 0.000000170 -0.000000392 -0.000001293 25 6 -0.000000209 0.000000221 0.000004607 26 6 0.000000178 -0.000001150 -0.000001644 27 6 -0.000000210 0.000000962 -0.000000675 28 6 0.000000111 -0.000000568 -0.000001223 29 6 -0.000000368 0.000001642 -0.000000705 30 6 -0.000000255 0.000000866 -0.000000894 31 6 0.000000101 0.000001668 -0.000000885 32 1 0.000000311 -0.000001206 -0.000001739 33 1 0.000000203 -0.000001244 0.000001296 34 1 0.000000367 -0.000002170 0.000000888 35 1 -0.000000255 0.000001785 -0.000002130 36 1 -0.000000146 0.000001363 -0.000002422 37 1 0.000000025 0.000000604 -0.000003543 38 1 -0.000000276 0.000001396 0.000001604 39 1 -0.000000497 0.000002578 0.000000710 40 1 0.000000236 -0.000001309 -0.000000263 41 1 -0.000000612 0.000003081 0.000000783 42 1 0.000000335 -0.000002600 0.000003215 43 1 0.000000667 -0.000003288 -0.000002021 44 1 -0.000000400 0.000001105 0.000005413 45 1 0.000000485 -0.000002197 -0.000001978 46 1 -0.000000270 0.000001566 -0.000000600 47 1 0.000000300 -0.000001059 -0.000001645 48 1 -0.000000468 0.000002722 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005413 RMS 0.000001478 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 0.000000048 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -1.18D-11 DEPred=-3.29D-11 R= 3.60D-01 Trust test= 3.60D-01 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-4.52677242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53048 0.46952 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 -0.00000 0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 -0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 0.00000 -0.00000 2.49383 R13 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 -0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 -0.00000 0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 0.00000 -0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 0.00000 2.61335 R37 2.04674 0.00000 -0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 0.00000 0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 0.00000 -0.00000 2.64298 R42 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 R43 2.61415 0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 -0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 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D43 1.13364 -0.00000 0.00000 -0.00000 -0.00000 1.13364 D44 -0.96829 -0.00000 0.00000 -0.00000 -0.00000 -0.96829 D45 -0.95309 0.00000 0.00000 -0.00000 -0.00000 -0.95309 D46 -3.03912 -0.00000 0.00000 -0.00000 -0.00000 -3.03912 D47 1.14213 0.00000 0.00000 -0.00000 -0.00000 1.14213 D48 -3.09324 -0.00000 0.00000 -0.00000 -0.00000 -3.09324 D49 0.05334 -0.00000 0.00000 -0.00000 -0.00000 0.05333 D50 1.13171 -0.00000 0.00000 -0.00000 -0.00000 1.13171 D51 -2.00490 -0.00000 0.00000 -0.00000 -0.00000 -2.00490 D52 -0.98601 0.00000 -0.00000 -0.00000 -0.00000 -0.98601 D53 2.16056 0.00000 0.00000 -0.00000 -0.00000 2.16056 D54 1.12514 -0.00000 -0.00000 0.00000 -0.00000 1.12514 D55 -0.97777 -0.00000 -0.00000 0.00000 -0.00000 -0.97777 D56 -3.06705 -0.00000 -0.00000 0.00000 -0.00000 -3.06705 D57 -1.07359 0.00000 -0.00000 0.00000 0.00000 -1.07359 D58 3.10668 0.00000 -0.00000 0.00000 0.00000 3.10668 D59 1.01740 0.00000 -0.00000 0.00000 0.00000 1.01740 D60 -3.11879 0.00000 -0.00000 0.00000 0.00000 -3.11879 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D79 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D81 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D83 3.13258 0.00000 0.00000 -0.00000 0.00000 3.13258 D84 -0.00782 0.00000 0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D86 -3.13369 -0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D87 3.13832 0.00000 0.00000 -0.00000 0.00000 3.13832 D88 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00275 D89 -3.03098 -0.00000 -0.00001 -0.00001 -0.00002 -3.03100 D90 0.11133 -0.00000 -0.00001 -0.00001 -0.00002 0.11130 D91 0.11596 -0.00000 -0.00002 -0.00001 -0.00003 0.11593 D92 -3.02492 -0.00000 -0.00002 -0.00001 -0.00003 -3.02495 D93 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D94 0.00160 0.00000 -0.00000 0.00000 0.00000 0.00160 D95 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00007 D96 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D97 3.14100 -0.00000 -0.00000 0.00000 -0.00000 3.14100 D98 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00211 D99 -0.00176 0.00000 -0.00000 0.00000 -0.00000 -0.00176 D100 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D101 -3.13575 0.00000 -0.00000 0.00000 -0.00000 -3.13575 D102 0.01326 -0.00000 -0.00000 -0.00000 -0.00000 0.01326 D103 0.00513 0.00000 -0.00000 -0.00000 -0.00000 0.00513 D104 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D105 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D106 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D107 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D108 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D109 -0.00278 -0.00000 0.00000 0.00000 0.00000 -0.00278 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13150 -0.00000 0.00000 0.00000 0.00000 3.13150 D112 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D113 0.00066 -0.00000 -0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 -0.00000 -0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13728 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.384382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743816 2.565064 2 9 0 -3.543918 -1.092396 1.743303 3 9 0 -7.012257 -1.094050 -1.394669 4 8 0 -0.864935 0.257848 -1.278696 5 7 0 -2.114353 2.041051 0.697288 6 7 0 1.541059 -1.028284 0.241957 7 7 0 -1.823955 2.732788 -0.429192 8 7 0 -3.466247 3.759415 0.714500 9 7 0 8.629822 0.991756 -1.645823 10 6 0 -1.554005 -0.222496 -0.148052 11 6 0 -0.891252 -1.574420 0.258625 12 6 0 -1.417113 0.803482 1.000084 13 6 0 -3.033841 -0.459021 -0.479765 14 6 0 -0.807061 -2.534080 -0.932214 15 6 0 0.474440 -1.399991 0.874066 16 6 0 -3.958614 -0.880210 0.471239 17 6 0 -3.520146 -0.263884 -1.771323 18 6 0 2.646803 -0.984807 1.067094 19 6 0 -5.295197 -1.101249 0.199437 20 6 0 -4.854827 -0.472599 -2.096986 21 6 0 -3.096005 2.667816 1.360355 22 6 0 2.403129 -1.339559 2.362627 23 6 0 -5.719284 -0.887642 -1.100523 24 6 0 3.942760 -0.568976 0.499843 25 6 0 -2.662323 3.750478 -0.374492 26 6 0 5.123737 -0.629081 1.248052 27 6 0 4.000778 -0.101271 -0.816961 28 6 0 6.329854 -0.228306 0.701873 29 6 0 5.202490 0.301145 -1.373911 30 6 0 6.374314 0.240216 -0.615022 31 6 0 7.622258 0.655923 -1.185747 32 1 0 -1.536904 -2.014339 1.022443 33 1 0 -0.359611 1.030091 1.143019 34 1 0 -1.830305 0.414694 1.928994 35 1 0 -0.148688 -2.126417 -1.698765 36 1 0 -1.794586 -2.698513 -1.367347 37 1 0 -0.410358 -3.498490 -0.607887 38 1 0 -1.055019 1.212131 -1.357840 39 1 0 -2.820806 0.053049 -2.534422 40 1 0 -5.976131 -1.427371 0.974971 41 1 0 -5.224457 -0.319172 -3.103425 42 1 0 -3.498488 2.302273 2.294196 43 1 0 3.089273 -1.380403 3.194720 44 1 0 -2.688819 4.508222 -1.144532 45 1 0 5.108268 -0.998527 2.266807 46 1 0 3.087395 -0.056849 -1.396433 47 1 0 7.239431 -0.279243 1.288897 48 1 0 5.237985 0.663904 -2.394649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417490 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623901 4.258238 6.295288 0.000000 5 N 5.099302 3.599485 6.180179 2.940301 0.000000 6 N 2.557119 5.302371 8.708736 3.123351 4.794807 7 N 5.967991 4.723350 6.518843 2.786881 1.353436 8 N 7.173852 4.960296 6.370158 4.795897 2.186479 9 N 9.346070 12.807413 15.782532 9.530153 11.046650 10 C 3.869294 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077866 6.358525 2.391914 3.841879 12 C 3.690879 2.944491 6.375038 2.407375 1.452379 13 C 5.021826 2.367145 4.131357 2.419989 2.912263 14 C 3.907879 4.089894 6.386862 2.813941 5.029524 15 C 1.747039 4.122790 7.828882 3.029313 4.309741 16 C 5.222602 1.354675 3.584979 3.732063 3.462103 17 C 6.261436 3.611038 3.609139 2.750461 3.658281 18 C 2.535371 6.228472 9.968433 4.402184 5.653421 19 C 6.520805 2.334647 2.342973 4.864077 4.498853 20 C 7.398281 4.104930 2.352436 4.137921 4.651516 21 C 5.973679 3.806109 6.089239 4.213100 1.340199 22 C 1.716439 5.984314 10.140367 5.146958 5.882985 23 C 7.482400 3.586292 1.341979 4.990851 4.980451 24 C 3.982001 7.607267 11.130017 5.192376 6.598473 25 C 7.103085 5.358703 6.590307 4.030714 2.090724 26 C 4.704289 8.694147 12.429100 6.560129 7.734526 27 C 4.972036 8.028681 11.072773 4.900747 6.654120 28 C 6.077263 9.966073 13.533549 7.478234 8.743834 29 C 6.288567 9.389283 12.294187 6.068326 7.800854 30 C 6.761108 10.281483 13.475474 7.269628 8.776253 31 C 8.190991 11.675592 14.740254 8.497032 10.013291 32 H 2.769560 2.323300 6.055481 3.302971 4.109180 33 H 3.307874 3.873642 7.430312 2.591604 2.073604 34 H 3.421669 2.289600 6.338428 3.353478 2.059810 35 H 4.373720 4.944151 6.947434 2.524715 5.193525 36 H 4.778755 3.913556 5.458859 3.100352 5.179617 37 H 3.806137 4.597455 7.070038 3.842747 5.940841 38 H 5.232128 4.595928 6.388154 0.976243 2.456186 39 H 6.478031 4.487078 4.492565 2.333286 3.859427 40 H 6.916148 2.572587 2.607653 5.834664 5.198114 41 H 8.356034 5.187761 2.591623 4.761095 5.448745 42 H 5.871197 3.439379 6.122852 4.886802 2.129362 43 H 2.452215 6.796233 11.098892 6.191209 6.709786 44 H 8.040897 6.359064 7.080970 4.627119 3.131971 45 H 4.434234 8.668517 12.661858 7.058910 7.991788 46 H 4.900545 7.409765 10.152771 3.966586 5.986905 47 H 6.776526 10.823508 14.525015 8.518318 9.655414 48 H 7.110702 9.865549 12.416070 6.217384 8.094040 6 7 8 9 10 6 N 0.000000 7 N 5.091112 0.000000 8 N 6.943952 2.249249 0.000000 9 N 7.608866 10.667372 12.631150 0.000000 10 C 3.221928 2.980875 4.500698 10.364751 0.000000 11 C 2.492925 4.460389 5.940389 10.043059 1.559592 12 C 3.561026 2.435276 3.608053 10.391207 1.545828 13 C 4.666331 3.413800 4.405502 11.811244 1.534891 14 C 3.026510 5.387671 7.027875 10.099283 2.552696 15 C 1.294373 4.905198 6.494148 8.864567 2.558478 16 C 5.506441 4.292004 4.672014 12.901741 2.568706 17 C 5.500309 3.695731 4.729604 12.215323 2.549987 18 C 1.380366 6.003920 7.746054 6.860265 4.438974 19 C 6.836777 5.210042 5.218851 14.201824 3.858688 20 C 6.832773 4.716167 5.267120 13.571427 3.841395 21 C 6.034428 2.196545 1.321286 12.220528 3.606516 22 C 2.310259 6.499731 7.947669 7.763660 4.817702 23 C 7.384755 5.360204 5.474086 14.481931 4.324253 24 C 2.458789 6.709676 8.583382 5.385937 5.545652 25 C 6.394137 1.319677 1.353617 11.693561 4.130880 26 C 3.742616 7.898464 9.660818 4.826412 6.834228 27 C 2.833881 6.489204 8.544398 4.828019 5.596227 28 C 4.876890 8.748256 10.576658 3.505721 7.929543 29 C 4.217166 7.495085 9.563895 3.506777 6.886738 30 C 5.069898 8.570826 10.535133 2.591270 7.955527 31 C 6.469612 9.701375 11.670371 1.157428 9.276435 32 H 3.324954 4.972410 6.095362 10.932455 2.140340 33 H 2.943019 2.741409 4.157407 9.412174 2.159262 34 H 4.036629 3.306757 3.916435 11.069173 2.190085 35 H 2.797775 5.294356 7.174473 9.316010 2.829231 36 H 4.062764 5.511808 6.988088 11.061822 2.770419 37 H 3.260702 6.392106 7.985259 10.147141 3.500217 38 H 3.783970 1.940631 4.073975 9.691628 1.941837 39 H 5.282369 3.550593 4.970839 11.523353 2.715782 40 H 7.563381 6.043109 5.768025 15.035113 4.718909 41 H 7.580675 5.294280 5.856853 13.992291 4.713364 42 H 6.379759 3.225871 2.149358 12.819404 4.014978 43 H 3.352576 7.361445 8.691609 7.730180 5.837371 44 H 7.104021 2.100444 2.149675 11.862903 4.965930 45 H 4.101937 8.321468 9.928241 5.627721 7.128790 46 H 2.453399 5.730531 7.872111 5.646261 4.809209 47 H 5.841968 9.704077 11.456537 3.487292 8.910250 48 H 4.845870 7.616712 9.747444 3.488952 7.208608 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077195 0.000000 15 C 1.508080 2.906742 3.876380 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825866 4.481564 17 C 3.570614 3.639054 1.393805 3.635757 4.923976 18 C 3.676832 4.440482 5.910917 4.280964 2.220089 19 C 4.429687 4.394152 2.446938 4.845308 5.816622 20 C 4.740553 4.799802 2.435483 4.689436 6.171571 21 C 4.906252 2.534603 3.628639 6.128202 5.434300 22 C 3.915983 4.587308 6.197998 4.752702 2.437069 23 C 5.062494 5.077511 2.789383 5.183533 6.521021 24 C 4.943357 5.555369 7.045899 5.336031 3.586066 25 C 5.647307 3.482067 4.227174 6.576376 6.158370 26 C 6.168689 6.700482 8.340285 6.599769 4.727593 27 C 5.221016 5.785652 7.051776 5.389542 4.120838 28 C 7.358863 7.821063 9.440778 7.676092 5.973974 29 C 6.581535 7.050343 8.319525 6.659452 5.504699 30 C 7.539536 7.976978 9.435073 7.705159 6.302077 31 C 8.918548 9.301068 10.737502 9.016309 7.717572 32 H 1.092618 2.820455 2.629917 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148508 2.583269 34 H 2.761979 1.088466 2.830900 4.234242 3.117340 35 H 2.165059 4.180550 3.548278 1.089608 2.745076 36 H 2.173335 4.243958 2.709036 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717121 38 H 3.225623 2.420312 2.734868 3.778457 3.760829 39 H 3.764697 3.876369 2.128195 3.649037 4.958605 40 H 5.137196 5.075626 3.422139 5.619738 6.451419 41 H 5.626340 5.709204 3.420811 5.397533 7.033210 42 H 5.096075 2.872842 3.941511 6.406545 5.613171 43 H 4.950037 5.467476 7.200229 5.791716 3.496165 44 H 6.496047 4.465614 5.023391 7.292469 6.999138 45 H 6.352848 6.887120 8.609800 6.898027 4.855230 46 H 4.568574 5.174365 6.202544 4.638853 3.713048 47 H 8.297406 8.728772 10.425958 8.646598 6.869735 48 H 7.043969 7.472217 8.564511 6.993454 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633062 6.826976 0.000000 19 C 1.381734 2.781346 7.990103 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758072 4.310704 6.812305 4.515532 4.990879 22 C 6.652828 7.302863 1.365149 8.000025 8.562575 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907553 7.806808 1.474515 9.258154 9.173350 25 C 4.882510 4.336139 7.258644 5.549836 5.060479 26 C 9.118970 9.163336 2.508883 10.482210 10.525470 27 C 8.100501 7.582978 2.482649 9.404689 8.955338 28 C 10.311680 10.155810 3.777638 11.668603 11.532145 29 C 9.419448 8.749947 3.760813 10.707174 10.112919 30 C 10.450106 9.974542 4.269020 11.774564 11.348917 31 C 11.799233 11.195629 5.702845 13.109807 12.561113 32 H 2.730339 3.847398 4.308751 3.954218 4.807953 33 H 4.129571 4.489626 3.619959 5.458294 5.741313 34 H 2.886438 4.124121 4.769274 4.158717 5.113075 35 H 4.558233 3.852405 4.094877 5.580385 5.004142 36 H 3.371890 3.011341 5.346889 4.154557 3.853847 37 H 4.539827 4.635412 4.297720 5.500927 5.579134 38 H 4.019239 2.902833 4.940681 5.075032 4.221752 39 H 3.346577 1.082517 6.628937 3.863807 2.145902 40 H 2.150235 3.863638 8.634775 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696361 4.807710 7.076389 4.381797 5.368617 43 H 7.572334 8.342219 2.208862 8.907805 9.588273 44 H 5.767000 4.884359 7.970792 6.329741 5.514284 45 H 9.243723 9.554880 2.738304 10.607387 10.889561 46 H 7.335691 6.621405 2.669118 8.596826 7.983891 47 H 11.243929 11.186317 4.651801 12.608708 12.560759 48 H 9.755769 8.829167 4.627757 10.990586 10.160959 21 22 23 24 25 21 C 0.000000 22 C 6.877796 0.000000 23 C 5.057548 8.841449 0.000000 24 C 7.794968 2.536578 9.798868 0.000000 25 C 2.090439 7.684992 5.602169 7.940357 0.000000 26 C 8.856992 3.024693 11.097467 1.399334 9.079423 27 C 7.922933 3.767708 9.755941 1.398602 7.708999 28 C 9.882709 4.405924 12.201028 2.419729 9.891842 29 C 9.052202 4.948742 10.989681 2.419708 8.645925 30 C 9.974081 5.208877 12.155775 2.794668 9.697453 31 C 11.198728 6.619080 13.430808 4.228510 10.770655 32 H 4.946469 4.216074 4.823767 5.691125 6.037476 33 H 3.196440 3.838674 6.118601 4.634769 3.873736 34 H 2.646111 4.602978 5.098844 6.028131 4.138328 35 H 6.405432 4.860640 5.737943 4.898924 6.527630 36 H 6.158858 5.777566 4.330554 6.398318 6.582417 37 H 7.007854 4.626083 5.936659 5.362719 7.594298 38 H 3.697733 5.684346 5.121584 5.621488 3.161267 39 H 4.699152 7.294514 3.367809 7.439053 4.285020 40 H 5.021375 8.493839 2.159851 9.967297 6.293846 41 H 5.777347 9.439226 2.140006 9.853113 5.529346 42 H 1.080589 6.935179 5.160582 8.175326 3.149344 43 H 7.616471 1.079278 9.812369 2.940955 8.493884 44 H 3.134861 8.510267 6.188780 8.512330 1.080665 45 H 9.031822 2.728235 11.339624 2.159880 9.482172 46 H 7.297816 4.030397 8.850727 2.142379 6.971324 47 H 10.747627 5.066260 13.191200 3.402145 10.818976 48 H 9.357944 5.889138 11.141983 3.402306 8.719108 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806907 6.140779 8.073325 7.518205 8.387591 33 H 5.729833 4.912687 6.821079 6.148435 7.004309 34 H 7.064832 6.465912 8.276924 7.770604 8.591754 35 H 6.222879 4.700730 7.165012 5.885040 7.023176 36 H 7.680238 6.374546 8.740144 7.612953 8.713957 37 H 6.504170 5.571618 7.605264 6.821149 7.746596 38 H 6.953975 5.251539 7.800874 6.323493 7.529368 39 H 8.825428 7.036156 9.710167 8.110586 9.395177 40 H 11.131888 10.222929 12.367280 11.552774 12.563536 41 H 11.230162 9.506859 12.165141 10.587598 11.875881 42 H 9.166789 8.467308 10.273054 9.652281 10.497040 43 H 2.914283 4.308202 4.247703 5.307135 5.285077 44 H 9.651548 8.130525 10.352796 8.945662 10.031781 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323063 3.266361 0.000000 34 H 9.955439 2.609238 1.777474 0.000000 35 H 8.269958 3.056907 4.252501 4.737691 0.000000 36 H 9.998109 2.499118 4.718429 4.534225 1.773728 37 H 9.061787 2.475841 4.855542 4.874939 1.772307 38 H 8.696788 4.038325 2.602120 3.469907 3.476142 39 H 10.547036 4.309731 4.531629 4.586280 3.548042 40 H 13.925696 4.478116 6.132916 4.635864 6.449545 41 H 13.025606 5.787437 6.596933 6.114251 5.568001 42 H 11.768240 4.909003 3.577179 2.545420 6.839459 43 H 6.624430 5.149969 4.681320 5.387642 5.914992 44 H 11.007280 6.968966 4.770272 5.190431 7.125859 45 H 4.580118 6.836566 5.939351 7.089084 6.680830 46 H 4.595369 5.573767 4.417250 5.955216 3.853148 47 H 2.673005 8.950174 7.712397 9.118738 8.180616 48 H 2.673250 8.046653 6.631912 8.289555 6.106258 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979973 4.813312 0.000000 39 H 3.160108 4.704809 2.417813 0.000000 40 H 4.958587 6.145959 6.051969 4.946065 0.000000 41 H 4.520979 6.285804 4.772439 2.497970 4.292602 42 H 6.427911 7.183836 4.527286 5.369713 4.667903 43 H 6.811898 5.585117 6.679984 8.355051 9.333330 44 H 7.265420 8.341871 3.684972 4.668810 7.108444 45 H 7.984136 6.705886 7.484062 9.328870 11.167661 46 H 5.550943 4.970007 4.332596 6.017801 9.468337 47 H 9.722241 8.513554 8.833307 10.767383 13.269056 48 H 7.862458 7.240291 6.401361 8.083117 11.894712 41 42 43 44 45 41 H 0.000000 42 H 6.243818 0.000000 43 H 10.483842 7.600766 0.000000 44 H 5.794002 4.164927 9.321553 0.000000 45 H 11.664739 9.218041 2.254594 10.136867 0.000000 46 H 8.489377 7.909491 4.778126 7.366680 4.288358 47 H 13.215241 11.089533 4.697715 11.287672 2.452658 48 H 10.532403 10.049651 6.327495 8.898079 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747195 0.0627364 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4849598688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2775. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2493 1019. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2775. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3259 571. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002700 -0.000002021 2 9 0.000000363 -0.000002012 -0.000000407 3 9 -0.000000210 0.000001182 0.000000346 4 8 -0.000000331 0.000001295 0.000000503 5 7 0.000000071 -0.000000978 0.000002819 6 7 0.000000121 -0.000000211 -0.000001270 7 7 -0.000000194 0.000000297 0.000003321 8 7 0.000000059 -0.000000853 0.000004668 9 7 -0.000000306 0.000002106 -0.000000595 10 6 0.000000052 0.000000123 0.000000229 11 6 0.000000207 -0.000000375 -0.000001364 12 6 0.000000143 -0.000001056 0.000001199 13 6 -0.000000052 0.000000392 0.000000080 14 6 -0.000000070 0.000000932 -0.000002476 15 6 0.000000213 -0.000000957 -0.000001362 16 6 0.000000044 -0.000000744 0.000000109 17 6 -0.000000349 0.000001727 0.000000493 18 6 0.000000103 -0.000001090 -0.000001615 19 6 0.000000162 -0.000000440 0.000000043 20 6 -0.000000420 0.000002001 0.000000589 21 6 0.000000236 -0.000001623 0.000003453 22 6 0.000000551 -0.000002420 -0.000001751 23 6 -0.000000195 0.000000957 0.000000128 24 6 0.000000144 -0.000000382 -0.000001323 25 6 -0.000000380 0.000000408 0.000004752 26 6 0.000000376 -0.000001143 -0.000001591 27 6 -0.000000132 0.000001050 -0.000000850 28 6 0.000000146 -0.000000508 -0.000001454 29 6 -0.000000217 0.000001655 -0.000000553 30 6 -0.000000125 0.000000910 -0.000000965 31 6 -0.000000443 0.000001481 -0.000000614 32 1 0.000000300 -0.000001190 -0.000001760 33 1 0.000000177 -0.000001261 0.000001268 34 1 0.000000371 -0.000002151 0.000000891 35 1 -0.000000253 0.000001785 -0.000002140 36 1 -0.000000175 0.000001363 -0.000002437 37 1 0.000000011 0.000000617 -0.000003547 38 1 -0.000000295 0.000001364 0.000001605 39 1 -0.000000491 0.000002566 0.000000724 40 1 0.000000230 -0.000001303 -0.000000251 41 1 -0.000000599 0.000003071 0.000000807 42 1 0.000000352 -0.000002610 0.000003262 43 1 0.000000718 -0.000003301 -0.000001963 44 1 -0.000000391 0.000001063 0.000005431 45 1 0.000000477 -0.000002260 -0.000001977 46 1 -0.000000278 0.000001595 -0.000000562 47 1 0.000000252 -0.000001114 -0.000001659 48 1 -0.000000505 0.000002745 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005431 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000035 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -3.41D-11 DEPred=-1.38D-11 R= 2.46D+00 Trust test= 2.46D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.00068335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94246 0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 -0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A40 2.04404 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A59 2.24979 0.00000 0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 -0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 0.00000 0.00000 0.00000 0.00000 2.13127 A63 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 -0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A75 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09935 A77 2.09339 -0.00000 0.00000 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-0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.230496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743824 2.565069 2 9 0 -3.543921 -1.092384 1.743311 3 9 0 -7.012260 -1.094050 -1.394661 4 8 0 -0.864934 0.257828 -1.278702 5 7 0 -2.114342 2.041052 0.697271 6 7 0 1.541054 -1.028288 0.241962 7 7 0 -1.823944 2.732778 -0.429217 8 7 0 -3.466220 3.759429 0.714476 9 7 0 8.629807 0.991793 -1.645814 10 6 0 -1.554005 -0.222504 -0.148053 11 6 0 -0.891254 -1.574428 0.258633 12 6 0 -1.417108 0.803482 1.000075 13 6 0 -3.033842 -0.459028 -0.479763 14 6 0 -0.807065 -2.534095 -0.932200 15 6 0 0.474438 -1.399998 0.874073 16 6 0 -3.958616 -0.880206 0.471245 17 6 0 -3.520147 -0.263898 -1.771322 18 6 0 2.646800 -0.984812 1.067096 19 6 0 -5.295200 -1.101243 0.199445 20 6 0 -4.854828 -0.472611 -2.096984 21 6 0 -3.095985 2.667831 1.360338 22 6 0 2.403129 -1.339565 2.362631 23 6 0 -5.719286 -0.887644 -1.100517 24 6 0 3.942756 -0.568976 0.499846 25 6 0 -2.662301 3.750477 -0.374520 26 6 0 5.123743 -0.629136 1.248034 27 6 0 4.000761 -0.101208 -0.816937 28 6 0 6.329857 -0.228352 0.701857 29 6 0 5.202470 0.301217 -1.373885 30 6 0 6.374304 0.240235 -0.615016 31 6 0 7.622246 0.655952 -1.185738 32 1 0 -1.536908 -2.014341 1.022454 33 1 0 -0.359605 1.030086 1.143009 34 1 0 -1.830302 0.414702 1.928987 35 1 0 -0.148687 -2.126439 -1.698751 36 1 0 -1.794590 -2.698524 -1.367336 37 1 0 -0.410369 -3.498506 -0.607866 38 1 0 -1.055015 1.212111 -1.357853 39 1 0 -2.820805 0.053026 -2.534423 40 1 0 -5.976136 -1.427356 0.974981 41 1 0 -5.224459 -0.319191 -3.103423 42 1 0 -3.498466 2.302301 2.294183 43 1 0 3.089275 -1.380404 3.194722 44 1 0 -2.688795 4.508214 -1.144566 45 1 0 5.108282 -0.998635 2.266770 46 1 0 3.087370 -0.056745 -1.396394 47 1 0 7.239442 -0.279331 1.288864 48 1 0 5.237956 0.664025 -2.394606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417496 0.000000 3 F 8.735703 4.677205 0.000000 4 O 4.623905 4.258239 6.295287 0.000000 5 N 5.099311 3.599488 6.180182 2.940301 0.000000 6 N 2.557119 5.302370 8.708734 3.123347 4.794796 7 N 5.968000 4.723352 6.518844 2.786880 1.353436 8 N 7.173861 4.960305 6.370174 4.795900 2.186479 9 N 9.346068 12.807405 15.782525 9.530141 11.046616 10 C 3.869298 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077868 6.358526 2.391914 3.841879 12 C 3.690888 2.944493 6.375038 2.407375 1.452379 13 C 5.021829 2.367146 4.131356 2.419989 2.912265 14 C 3.907875 4.089899 6.386865 2.813938 5.029524 15 C 1.747038 4.122792 7.828883 3.029314 4.309741 16 C 5.222607 1.354674 3.584979 3.732064 3.462106 17 C 6.261438 3.611038 3.609139 2.750459 3.658283 18 C 2.535371 6.228472 9.968431 4.402181 5.653414 19 C 6.520809 2.334647 2.342973 4.864077 4.498856 20 C 7.398284 4.104931 2.352436 4.137920 4.651519 21 C 5.973688 3.806118 6.089252 4.213102 1.340199 22 C 1.716439 5.984318 10.140368 5.146961 5.882987 23 C 7.482403 3.586292 1.341978 4.990850 4.980454 24 C 3.982000 7.607266 11.130015 5.192371 6.598458 25 C 7.103094 5.358709 6.590317 4.030716 2.090725 26 C 4.704288 8.694153 12.429101 6.560133 7.734540 27 C 4.972035 8.028669 11.072765 4.900726 6.654065 28 C 6.077262 9.966076 13.533548 7.478236 8.743838 29 C 6.288566 9.389270 12.294179 6.068306 7.800798 30 C 6.761106 10.281477 13.475469 7.269619 8.776226 31 C 8.190989 11.675585 14.740248 8.497021 10.013259 32 H 2.769561 2.323304 6.055482 3.302971 4.109183 33 H 3.307882 3.873643 7.430313 2.591606 2.073604 34 H 3.421679 2.289601 6.338427 3.353478 2.059810 35 H 4.373713 4.944156 6.947441 2.524715 5.193525 36 H 4.778754 3.913562 5.458861 3.100344 5.179616 37 H 3.806132 4.597456 7.070036 3.842745 5.940842 38 H 5.232133 4.595929 6.388154 0.976243 2.456186 39 H 6.478032 4.487078 4.492565 2.333283 3.859428 40 H 6.916153 2.572587 2.607652 5.834665 5.198118 41 H 8.356036 5.187761 2.591623 4.761094 5.448748 42 H 5.871207 3.439391 6.122868 4.886805 2.129362 43 H 2.452216 6.796237 11.098894 6.191211 6.709787 44 H 8.040905 6.359070 7.080979 4.627120 3.131972 45 H 4.434232 8.668530 12.661861 7.058922 7.991828 46 H 4.900544 7.409744 10.152760 3.966549 5.986817 47 H 6.776525 10.823516 14.525016 8.518325 9.655436 48 H 7.110701 9.865530 12.416059 6.217355 8.093959 6 7 8 9 10 6 N 0.000000 7 N 5.091101 0.000000 8 N 6.943940 2.249248 0.000000 9 N 7.608866 10.667335 12.631099 0.000000 10 C 3.221923 2.980874 4.500702 10.364740 0.000000 11 C 2.492924 4.460388 5.940393 10.043058 1.559592 12 C 3.561017 2.435276 3.608054 10.391184 1.545828 13 C 4.666328 3.413800 4.405512 11.811234 1.534892 14 C 3.026512 5.387669 7.027880 10.099291 2.552696 15 C 1.294373 4.905197 6.494147 8.864567 2.558479 16 C 5.506439 4.292005 4.672026 12.901733 2.568707 17 C 5.500306 3.695730 4.729616 12.215314 2.549987 18 C 1.380366 6.003913 7.746043 6.860264 4.438971 19 C 6.836776 5.210043 5.218865 14.201817 3.858688 20 C 6.832771 4.716167 5.267134 13.571419 3.841396 21 C 6.034417 2.196545 1.321286 12.220484 3.606519 22 C 2.310260 6.499733 7.947667 7.763657 4.817703 23 C 7.384753 5.360204 5.474102 14.481923 4.324253 24 C 2.458788 6.709661 8.583361 5.385936 5.545646 25 C 6.394126 1.319677 1.353617 11.693513 4.130882 26 C 3.742614 7.898480 9.660831 4.826412 6.834232 27 C 2.833884 6.489143 8.544328 4.828018 5.596208 28 C 4.876888 8.748262 10.576658 3.505721 7.929544 29 C 4.217169 7.495023 9.563821 3.506776 6.886719 30 C 5.069898 8.570797 10.535093 2.591270 7.955518 31 C 6.469612 9.701341 11.670324 1.157428 9.276425 32 H 3.324954 4.972411 6.095368 10.932456 2.140340 33 H 2.943008 2.741412 4.157404 9.412148 2.159262 34 H 4.036622 3.306757 3.916435 11.069152 2.190084 35 H 2.797773 5.294355 7.174478 9.316015 2.829232 36 H 4.062764 5.511802 6.988093 11.061828 2.770416 37 H 3.260711 6.392105 7.985263 10.147163 3.500217 38 H 3.783962 1.940630 4.073977 9.691606 1.941836 39 H 5.282364 3.550591 4.970848 11.523343 2.715780 40 H 7.563380 6.043111 5.768040 15.035106 4.718910 41 H 7.580672 5.294280 5.856868 13.992283 4.713364 42 H 6.379749 3.225871 2.149358 12.819361 4.014983 43 H 3.352576 7.361448 8.691606 7.730175 5.837373 44 H 7.104009 2.100444 2.149676 11.862850 4.965932 45 H 4.101931 8.321511 9.928287 5.627722 7.128802 46 H 2.453405 5.730434 7.872007 5.646260 4.809178 47 H 5.841966 9.704101 11.456558 3.487293 8.910257 48 H 4.845874 7.616621 9.747338 3.488950 7.208583 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904518 3.077196 0.000000 15 C 1.508080 2.906742 3.876380 2.488182 0.000000 16 C 3.152119 3.094144 1.391767 3.825870 4.481565 17 C 3.570614 3.639054 1.393805 3.635757 4.923977 18 C 3.676831 4.440477 5.910915 4.280963 2.220089 19 C 4.429689 4.394153 2.446938 4.845311 5.816623 20 C 4.740554 4.799803 2.435483 4.689437 6.171572 21 C 4.906256 2.534603 3.628647 6.128207 5.434299 22 C 3.915984 4.587311 6.198000 4.752700 2.437069 23 C 5.062495 5.077512 2.789383 5.183536 6.521022 24 C 4.943356 5.555359 7.045895 5.336033 3.586066 25 C 5.647309 3.482068 4.227180 6.576378 6.158370 26 C 6.168686 6.700493 8.340288 6.599755 4.727590 27 C 5.221019 5.785611 7.051762 5.389565 4.120840 28 C 7.358860 7.821067 9.440778 7.676083 5.973973 29 C 6.581538 7.050303 8.319511 6.659474 5.504701 30 C 7.539536 7.976959 9.435066 7.705165 6.302077 31 C 8.918547 9.301047 10.737494 9.016316 7.717572 32 H 1.092618 2.820457 2.629917 2.150230 2.108304 33 H 2.801475 1.090914 3.464447 4.148506 2.583266 34 H 2.761979 1.088466 2.830899 4.234243 3.117340 35 H 2.165059 4.180550 3.548283 1.089608 2.745073 36 H 2.173335 4.243957 2.709035 1.091597 3.443627 37 H 2.164289 4.701712 4.017144 1.092084 2.717124 38 H 3.225623 2.420312 2.734868 3.778454 3.760829 39 H 3.764696 3.876368 2.128194 3.649035 4.958604 40 H 5.137198 5.075628 3.422139 5.619742 6.451421 41 H 5.626341 5.709204 3.420811 5.397534 7.033210 42 H 5.096081 2.872843 3.941521 6.406552 5.613172 43 H 4.950038 5.467479 7.200232 5.791715 3.496165 44 H 6.496049 4.465614 5.023396 7.292470 6.999137 45 H 6.352841 6.887152 8.609808 6.897998 4.855225 46 H 4.568580 5.174299 6.202521 4.638896 3.713052 47 H 8.297402 8.728789 10.425963 8.646581 6.869733 48 H 7.043974 7.472160 8.564491 6.993488 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633061 6.826974 0.000000 19 C 1.381734 2.781346 7.990102 0.000000 20 C 2.750478 1.389601 8.157707 2.421299 0.000000 21 C 3.758083 4.310713 6.812295 4.515544 4.990890 22 C 6.652830 7.302864 1.365150 8.000027 8.562576 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907551 7.806804 1.474515 9.258152 9.173347 25 C 4.882517 4.336146 7.258635 5.549844 5.060487 26 C 9.118974 9.163337 2.508882 10.482213 10.525470 27 C 8.100489 7.582965 2.482650 9.404679 8.955329 28 C 10.311682 10.155809 3.777638 11.668604 11.532145 29 C 9.419435 8.749935 3.760813 10.707163 10.112909 30 C 10.450100 9.974535 4.269020 11.774558 11.348911 31 C 11.799226 11.195622 5.702844 13.109800 12.561107 32 H 2.730341 3.847398 4.308751 3.954219 4.807953 33 H 4.129572 4.489627 3.619951 5.458294 5.741314 34 H 2.886437 4.124120 4.769270 4.158716 5.113074 35 H 4.558239 3.852411 4.094872 5.580392 5.004148 36 H 3.371894 3.011337 5.346888 4.154562 3.853846 37 H 4.539827 4.635410 4.297725 5.500926 5.579133 38 H 4.019240 2.902833 4.940676 5.075032 4.221752 39 H 3.346577 1.082517 6.628933 3.863807 2.145903 40 H 2.150235 3.863638 8.634776 1.082349 3.406734 41 H 3.833452 2.163846 8.932693 3.394930 1.083091 42 H 3.696375 4.807721 7.076380 4.381813 5.368631 43 H 7.572337 8.342220 2.208862 8.907807 9.588275 44 H 5.767006 4.884366 7.970781 6.329749 5.514293 45 H 9.243732 9.554884 2.738303 10.607393 10.889564 46 H 7.335671 6.621386 2.669118 8.596810 7.983876 47 H 11.243934 11.186319 4.651801 12.608712 12.560761 48 H 9.755751 8.829150 4.627757 10.990570 10.160945 21 22 23 24 25 21 C 0.000000 22 C 6.877795 0.000000 23 C 5.057561 8.841451 0.000000 24 C 7.794949 2.536577 9.798865 0.000000 25 C 2.090439 7.684992 5.602178 7.940338 0.000000 26 C 8.857004 3.024694 11.097468 1.399334 9.079437 27 C 7.922872 3.767706 9.755932 1.398603 7.708930 28 C 9.882711 4.405923 12.201028 2.419729 9.891844 29 C 9.052137 4.948740 10.989671 2.419707 8.645852 30 C 9.974047 5.208875 12.155770 2.794667 9.697416 31 C 11.198689 6.619078 13.430801 4.228509 10.770612 32 H 4.946476 4.216075 4.823768 5.691126 6.037481 33 H 3.196438 3.838675 6.118601 4.634756 3.873736 34 H 2.646112 4.602982 5.098843 6.028123 4.138329 35 H 6.405437 4.860634 5.737950 4.898921 6.527633 36 H 6.158863 5.777566 4.330556 6.398318 6.582417 37 H 7.007857 4.626084 5.936657 5.362730 7.594300 38 H 3.697734 5.684347 5.121584 5.621479 3.161268 39 H 4.699159 7.294514 3.367809 7.439047 4.285026 40 H 5.021387 8.493842 2.159851 9.967295 6.293855 41 H 5.777358 9.439227 2.140006 9.853109 5.529355 42 H 1.080589 6.935178 5.160599 8.175308 3.149344 43 H 7.616470 1.079278 9.812372 2.940953 8.493884 44 H 3.134861 8.510266 6.188788 8.512309 1.080665 45 H 9.031865 2.728237 11.339628 2.159879 9.482218 46 H 7.297723 4.030394 8.850713 2.142379 6.971218 47 H 10.747648 5.066260 13.191203 3.402145 10.818999 48 H 9.357852 5.889135 11.141970 3.402306 8.719002 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420775 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140783 8.073323 7.518209 8.387592 33 H 5.729847 4.912637 6.821084 6.148388 7.004287 34 H 7.064845 6.465877 8.276930 7.770569 8.591738 35 H 6.222859 4.700752 7.164998 5.885061 7.023179 36 H 7.680225 6.374564 8.740134 7.612971 8.713961 37 H 6.504156 5.571661 7.605257 6.821191 7.746614 38 H 6.953983 5.251501 7.800876 6.323456 7.529351 39 H 8.825427 7.036142 9.710165 8.110573 9.395169 40 H 11.131892 10.222920 12.367283 11.552764 12.563531 41 H 11.230162 9.506851 12.165140 10.587590 11.875876 42 H 9.166801 8.467250 10.273055 9.652220 10.497007 43 H 2.914285 4.308197 4.247703 5.307129 5.285073 44 H 9.651562 8.130453 10.352798 8.945584 10.031741 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867057 2.145989 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323039 3.266361 0.000000 34 H 9.955420 2.609240 1.777474 0.000000 35 H 8.269963 3.056907 4.252498 4.737691 0.000000 36 H 9.998114 2.499120 4.718426 4.534225 1.773728 37 H 9.061808 2.475839 4.855542 4.874939 1.772307 38 H 8.696769 4.038325 2.602121 3.469906 3.476142 39 H 10.547027 4.309730 4.531629 4.586277 3.548046 40 H 13.925691 4.478119 6.132918 4.635865 6.449552 41 H 13.025600 5.787437 6.596934 6.114250 5.568008 42 H 11.768201 4.909012 3.577175 2.545421 6.839465 43 H 6.624425 5.149970 4.681321 5.387646 5.914985 44 H 11.007233 6.968970 4.770272 5.190432 7.125861 45 H 4.580118 6.836558 5.939389 7.089117 6.680795 46 H 4.595369 5.573773 4.417171 5.955159 3.853196 47 H 2.673004 8.950171 7.712416 9.118756 8.180593 48 H 2.673250 8.046659 6.631847 8.289505 6.106294 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979965 4.813310 0.000000 39 H 3.160100 4.704806 2.417811 0.000000 40 H 4.958593 6.145960 6.051969 4.946065 0.000000 41 H 4.520976 6.285802 4.772438 2.497971 4.292602 42 H 6.427921 7.183842 4.527288 5.369721 4.667921 43 H 6.811898 5.585118 6.679986 8.355051 9.333334 44 H 7.265418 8.341872 3.684973 4.668815 7.108452 45 H 7.984108 6.705848 7.484084 9.328873 11.167669 46 H 5.550979 4.970077 4.332532 6.017781 9.468322 47 H 9.722223 8.513536 8.833319 10.767384 13.269061 48 H 7.862488 7.240351 6.401307 8.083099 11.894698 41 42 43 44 45 41 H 0.000000 42 H 6.243831 0.000000 43 H 10.483844 7.600764 0.000000 44 H 5.794010 4.164927 9.321552 0.000000 45 H 11.664740 9.218083 2.254603 10.136913 0.000000 46 H 8.489365 7.909405 4.778119 7.366569 4.288357 47 H 13.215242 11.089552 4.697717 11.287695 2.452660 48 H 10.532391 10.049565 6.327488 8.897964 4.950725 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747189 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4851536561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2830 2485. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000838 -0.000002769 -0.000001652 2 9 0.000000478 -0.000002038 -0.000000313 3 9 -0.000000367 0.000001177 0.000000248 4 8 -0.000000299 0.000001430 0.000000635 5 7 -0.000000215 -0.000000324 0.000002339 6 7 0.000000205 -0.000000389 -0.000001528 7 7 -0.000000049 0.000000541 0.000003362 8 7 -0.000000257 -0.000001033 0.000005261 9 7 -0.000000362 0.000002054 -0.000000502 10 6 -0.000000211 -0.000000058 0.000000032 11 6 -0.000000063 -0.000000250 -0.000001656 12 6 0.000000207 -0.000001436 0.000001181 13 6 -0.000000096 0.000000301 0.000000601 14 6 -0.000000164 0.000001040 -0.000002325 15 6 0.000000049 -0.000000741 -0.000001588 16 6 0.000000415 -0.000000530 -0.000000514 17 6 -0.000000160 0.000001722 0.000000676 18 6 0.000000576 -0.000000842 -0.000001065 19 6 -0.000000136 -0.000000453 -0.000000247 20 6 -0.000000389 0.000002038 0.000000417 21 6 -0.000000003 -0.000001442 0.000003753 22 6 0.000000379 -0.000002506 -0.000002031 23 6 -0.000000084 0.000000824 0.000000752 24 6 0.000000092 -0.000000457 -0.000001227 25 6 0.000000285 -0.000000387 0.000004326 26 6 -0.000000013 -0.000001149 -0.000001672 27 6 -0.000000193 0.000000864 -0.000000504 28 6 0.000000168 -0.000000390 -0.000001626 29 6 -0.000000121 0.000001669 -0.000000732 30 6 -0.000000040 0.000000854 -0.000000743 31 6 -0.000000279 0.000001577 -0.000000850 32 1 0.000000228 -0.000001246 -0.000001674 33 1 0.000000248 -0.000001221 0.000001264 34 1 0.000000366 -0.000002128 0.000000961 35 1 -0.000000249 0.000001752 -0.000002142 36 1 -0.000000148 0.000001342 -0.000002422 37 1 0.000000083 0.000000557 -0.000003576 38 1 -0.000000290 0.000001428 0.000001541 39 1 -0.000000574 0.000002583 0.000000649 40 1 0.000000293 -0.000001286 -0.000000248 41 1 -0.000000585 0.000003093 0.000000763 42 1 0.000000395 -0.000002618 0.000003162 43 1 0.000000581 -0.000003319 -0.000002057 44 1 -0.000000464 0.000001146 0.000005452 45 1 0.000000500 -0.000002165 -0.000001969 46 1 -0.000000334 0.000001555 -0.000000665 47 1 0.000000247 -0.000001056 -0.000001615 48 1 -0.000000488 0.000002682 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005452 RMS 0.000001485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000507 RMS 0.000000113 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 4.18D-11 DEPred=-1.23D-11 R=-3.40D+00 Trust test=-3.40D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.17337482D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23453 0.76547 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 -0.00000 0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.502289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743818 2.565065 2 9 0 -3.543918 -1.092395 1.743305 3 9 0 -7.012259 -1.094050 -1.394665 4 8 0 -0.864936 0.257843 -1.278698 5 7 0 -2.114349 2.041051 0.697283 6 7 0 1.541057 -1.028286 0.241958 7 7 0 -1.823952 2.732785 -0.429199 8 7 0 -3.466237 3.759420 0.714495 9 7 0 8.629818 0.991766 -1.645819 10 6 0 -1.554006 -0.222499 -0.148053 11 6 0 -0.891252 -1.574423 0.258626 12 6 0 -1.417112 0.803481 1.000081 13 6 0 -3.033841 -0.459024 -0.479765 14 6 0 -0.807062 -2.534084 -0.932212 15 6 0 0.474440 -1.399994 0.874067 16 6 0 -3.958614 -0.880210 0.471241 17 6 0 -3.520147 -0.263887 -1.771323 18 6 0 2.646802 -0.984809 1.067094 19 6 0 -5.295198 -1.101248 0.199440 20 6 0 -4.854828 -0.472602 -2.096985 21 6 0 -3.095997 2.667821 1.360352 22 6 0 2.403128 -1.339560 2.362628 23 6 0 -5.719285 -0.887643 -1.100521 24 6 0 3.942759 -0.568976 0.499844 25 6 0 -2.662316 3.750479 -0.374499 26 6 0 5.123738 -0.629093 1.248048 27 6 0 4.000774 -0.101257 -0.816956 28 6 0 6.329854 -0.228315 0.701870 29 6 0 5.202485 0.301162 -1.373905 30 6 0 6.374311 0.240221 -0.615020 31 6 0 7.622255 0.655931 -1.185744 32 1 0 -1.536905 -2.014341 1.022444 33 1 0 -0.359609 1.030089 1.143015 34 1 0 -1.830304 0.414696 1.928992 35 1 0 -0.148688 -2.126422 -1.698763 36 1 0 -1.794586 -2.698516 -1.367346 37 1 0 -0.410360 -3.498494 -0.607884 38 1 0 -1.055019 1.212125 -1.357844 39 1 0 -2.820807 0.053044 -2.534422 40 1 0 -5.976132 -1.427368 0.974975 41 1 0 -5.224460 -0.319176 -3.103423 42 1 0 -3.498479 2.302282 2.294194 43 1 0 3.089272 -1.380402 3.194721 44 1 0 -2.688812 4.508220 -1.144540 45 1 0 5.108270 -0.998551 2.266799 46 1 0 3.087389 -0.056826 -1.396424 47 1 0 7.239433 -0.279261 1.288891 48 1 0 5.237979 0.663931 -2.394638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417490 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623902 4.258238 6.295287 0.000000 5 N 5.099303 3.599487 6.180180 2.940301 0.000000 6 N 2.557119 5.302370 8.708736 3.123352 4.794804 7 N 5.967992 4.723352 6.518844 2.786880 1.353436 8 N 7.173852 4.960302 6.370165 4.795898 2.186479 9 N 9.346070 12.807410 15.782531 9.530151 11.046640 10 C 3.869294 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690880 2.944492 6.375038 2.407375 1.452379 13 C 5.021826 2.367145 4.131357 2.419988 2.912264 14 C 3.907878 4.089896 6.386864 2.813939 5.029524 15 C 1.747039 4.122789 7.828882 3.029314 4.309741 16 C 5.222602 1.354674 3.584979 3.732063 3.462105 17 C 6.261436 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228471 9.968432 4.402184 5.653419 19 C 6.520804 2.334647 2.342973 4.864077 4.498854 20 C 7.398281 4.104930 2.352436 4.137920 4.651517 21 C 5.973679 3.806114 6.089244 4.213101 1.340199 22 C 1.716439 5.984314 10.140367 5.146959 5.882984 23 C 7.482400 3.586292 1.341979 4.990851 4.980452 24 C 3.982001 7.607266 11.130017 5.192376 6.598468 25 C 7.103086 5.358707 6.590311 4.030714 2.090724 26 C 4.704289 8.694147 12.429101 6.560131 7.734528 27 C 4.972036 8.028678 11.072772 4.900744 6.654107 28 C 6.077263 9.966073 13.533549 7.478235 8.743833 29 C 6.288567 9.389280 12.294187 6.068323 7.800840 30 C 6.761108 10.281480 13.475474 7.269627 8.776245 31 C 8.190991 11.675590 14.740254 8.497030 10.013282 32 H 2.769561 2.323301 6.055481 3.302971 4.109182 33 H 3.307875 3.873643 7.430312 2.591605 2.073604 34 H 3.421670 2.289601 6.338427 3.353478 2.059810 35 H 4.373719 4.944152 6.947437 2.524715 5.193524 36 H 4.778755 3.913558 5.458861 3.100349 5.179617 37 H 3.806137 4.597455 7.070039 3.842746 5.940842 38 H 5.232129 4.595929 6.388154 0.976243 2.456186 39 H 6.478031 4.487078 4.492565 2.333285 3.859427 40 H 6.916148 2.572587 2.607653 5.834664 5.198116 41 H 8.356034 5.187761 2.591623 4.761094 5.448745 42 H 5.871198 3.439385 6.122859 4.886803 2.129362 43 H 2.452215 6.796232 11.098891 6.191210 6.709784 44 H 8.040897 6.359068 7.080974 4.627119 3.131971 45 H 4.434233 8.668519 12.661859 7.058914 7.991795 46 H 4.900545 7.409760 10.152770 3.966579 5.986885 47 H 6.776525 10.823508 14.525015 8.518320 9.655417 48 H 7.110702 9.865545 12.416069 6.217378 8.094020 6 7 8 9 10 6 N 0.000000 7 N 5.091109 0.000000 8 N 6.943949 2.249249 0.000000 9 N 7.608866 10.667362 12.631135 0.000000 10 C 3.221928 2.980875 4.500700 10.364749 0.000000 11 C 2.492925 4.460389 5.940391 10.043059 1.559592 12 C 3.561023 2.435276 3.608053 10.391200 1.545828 13 C 4.666331 3.413800 4.405507 11.811242 1.534891 14 C 3.026510 5.387670 7.027877 10.099285 2.552696 15 C 1.294373 4.905197 6.494147 8.864567 2.558478 16 C 5.506440 4.292005 4.672020 12.901739 2.568706 17 C 5.500309 3.695730 4.729609 12.215322 2.549987 18 C 1.380366 6.003918 7.746049 6.860265 4.438973 19 C 6.836777 5.210043 5.218858 14.201823 3.858688 20 C 6.832773 4.716166 5.267126 13.571427 3.841395 21 C 6.034425 2.196545 1.321286 12.220515 3.606518 22 C 2.310259 6.499730 7.947666 7.763659 4.817702 23 C 7.384755 5.360204 5.474094 14.481930 4.324253 24 C 2.458789 6.709672 8.583375 5.385937 5.545650 25 C 6.394134 1.319677 1.353617 11.693547 4.130881 26 C 3.742616 7.898467 9.660818 4.826412 6.834228 27 C 2.833882 6.489189 8.544380 4.828019 5.596223 28 C 4.876889 8.748256 10.576654 3.505721 7.929543 29 C 4.217167 7.495070 9.563876 3.506777 6.886734 30 C 5.069898 8.570818 10.535121 2.591270 7.955525 31 C 6.469612 9.701366 11.670356 1.157428 9.276433 32 H 3.324954 4.972411 6.095365 10.932455 2.140340 33 H 2.943016 2.741410 4.157406 9.412166 2.159262 34 H 4.036627 3.306757 3.916435 11.069167 2.190085 35 H 2.797774 5.294355 7.174475 9.316011 2.829231 36 H 4.062764 5.511806 6.988091 11.061824 2.770418 37 H 3.260704 6.392105 7.985261 10.147146 3.500217 38 H 3.783969 1.940630 4.073976 9.691623 1.941837 39 H 5.282369 3.550591 4.970842 11.523352 2.715781 40 H 7.563380 6.043110 5.768032 15.035111 4.718909 41 H 7.580675 5.294279 5.856859 13.992291 4.713363 42 H 6.379756 3.225871 2.149358 12.819390 4.014980 43 H 3.352576 7.361444 8.691605 7.730179 5.837371 44 H 7.104018 2.100444 2.149675 11.862888 4.965931 45 H 4.101935 8.321477 9.928249 5.627721 7.128793 46 H 2.453400 5.730508 7.872086 5.646261 4.809202 47 H 5.841968 9.704081 11.456537 3.487292 8.910252 48 H 4.845871 7.616690 9.747417 3.488952 7.208603 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077196 0.000000 15 C 1.508080 2.906742 3.876380 2.488182 0.000000 16 C 3.152118 3.094143 1.391766 3.825868 4.481563 17 C 3.570614 3.639054 1.393805 3.635757 4.923977 18 C 3.676832 4.440480 5.910916 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845309 5.816622 20 C 4.740553 4.799802 2.435483 4.689437 6.171572 21 C 4.906254 2.534603 3.628643 6.128204 5.434299 22 C 3.915983 4.587308 6.197998 4.752702 2.437069 23 C 5.062494 5.077511 2.789383 5.183535 6.521022 24 C 4.943357 5.555366 7.045898 5.336031 3.586066 25 C 5.647308 3.482068 4.227176 6.576377 6.158369 26 C 6.168688 6.700483 8.340286 6.599766 4.727592 27 C 5.221017 5.785643 7.051774 5.389547 4.120838 28 C 7.358862 7.821063 9.440778 7.676090 5.973974 29 C 6.581536 7.050333 8.319522 6.659457 5.504700 30 C 7.539536 7.976972 9.435072 7.705160 6.302077 31 C 8.918547 9.301062 10.737501 9.016310 7.717572 32 H 1.092618 2.820456 2.629917 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148507 2.583267 34 H 2.761979 1.088466 2.830900 4.234243 3.117340 35 H 2.165059 4.180549 3.548280 1.089608 2.745076 36 H 2.173335 4.243958 2.709037 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778456 3.760829 39 H 3.764697 3.876368 2.128195 3.649038 4.958605 40 H 5.137196 5.075627 3.422139 5.619740 6.451419 41 H 5.626340 5.709203 3.420811 5.397535 7.033210 42 H 5.096078 2.872842 3.941515 6.406548 5.613171 43 H 4.950037 5.467475 7.200229 5.791716 3.496165 44 H 6.496048 4.465614 5.023394 7.292469 6.999137 45 H 6.352847 6.887126 8.609802 6.898021 4.855229 46 H 4.568575 5.174350 6.202539 4.638863 3.713049 47 H 8.297405 8.728775 10.425959 8.646594 6.869735 48 H 7.043970 7.472203 8.564507 6.993461 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633061 6.826976 0.000000 19 C 1.381734 2.781346 7.990103 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758078 4.310708 6.812301 4.515538 4.990883 22 C 6.652827 7.302863 1.365149 8.000025 8.562575 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907552 7.806808 1.474515 9.258153 9.173350 25 C 4.882514 4.336142 7.258641 5.549840 5.060482 26 C 9.118970 9.163336 2.508883 10.482211 10.525470 27 C 8.100499 7.582976 2.482649 9.404687 8.955337 28 C 10.311680 10.155810 3.777638 11.668603 11.532146 29 C 9.419445 8.749945 3.760813 10.707172 10.112918 30 C 10.450104 9.974541 4.269020 11.774563 11.348917 31 C 11.799231 11.195629 5.702845 13.109806 12.561113 32 H 2.730340 3.847398 4.308751 3.954218 4.807953 33 H 4.129571 4.489626 3.619956 5.458294 5.741313 34 H 2.886437 4.124121 4.769272 4.158716 5.113074 35 H 4.558235 3.852407 4.094876 5.580388 5.004144 36 H 3.371892 3.011341 5.346889 4.154559 3.853848 37 H 4.539828 4.635412 4.297721 5.500928 5.579135 38 H 4.019239 2.902833 4.940680 5.075032 4.221752 39 H 3.346577 1.082517 6.628937 3.863807 2.145902 40 H 2.150235 3.863638 8.634775 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696368 4.807715 7.076385 4.381804 5.368623 43 H 7.572334 8.342219 2.208862 8.907804 9.588273 44 H 5.767003 4.884361 7.970788 6.329745 5.514288 45 H 9.243724 9.554881 2.738304 10.607388 10.889562 46 H 7.335687 6.621402 2.669118 8.596823 7.983889 47 H 11.243929 11.186318 4.651801 12.608709 12.560760 48 H 9.755765 8.829164 4.627757 10.990583 10.160958 21 22 23 24 25 21 C 0.000000 22 C 6.877793 0.000000 23 C 5.057554 8.841449 0.000000 24 C 7.794961 2.536578 9.798868 0.000000 25 C 2.090439 7.684990 5.602173 7.940351 0.000000 26 C 8.856992 3.024694 11.097467 1.399334 9.079424 27 C 7.922918 3.767707 9.755940 1.398602 7.708982 28 C 9.882706 4.405924 12.201028 2.419729 9.891840 29 C 9.052185 4.948742 10.989680 2.419708 8.645906 30 C 9.974070 5.208876 12.155775 2.794668 9.697442 31 C 11.198716 6.619080 13.430807 4.228510 10.770642 32 H 4.946473 4.216074 4.823767 5.691125 6.037478 33 H 3.196439 3.838672 6.118601 4.634765 3.873736 34 H 2.646111 4.602977 5.098843 6.028129 4.138328 35 H 6.405434 4.860639 5.737946 4.898923 6.527631 36 H 6.158862 5.777566 4.330556 6.398318 6.582418 37 H 7.007856 4.626084 5.936659 5.362721 7.594299 38 H 3.697734 5.684346 5.121584 5.621487 3.161267 39 H 4.699154 7.294514 3.367809 7.439053 4.285022 40 H 5.021381 8.493839 2.159851 9.967296 6.293851 41 H 5.777351 9.439226 2.140006 9.853113 5.529349 42 H 1.080589 6.935176 5.160589 8.175319 3.149344 43 H 7.616467 1.079278 9.812369 2.940954 8.493882 44 H 3.134861 8.510265 6.188784 8.512324 1.080665 45 H 9.031829 2.728235 11.339625 2.159880 9.482180 46 H 7.297793 4.030396 8.850725 2.142379 6.971299 47 H 10.747628 5.066260 13.191201 3.402144 10.818978 48 H 9.357921 5.889137 11.141981 3.402306 8.719082 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806907 6.140780 8.073324 7.518206 8.387591 33 H 5.729835 4.912674 6.821078 6.148424 7.004303 34 H 7.064834 6.465904 8.276925 7.770595 8.591749 35 H 6.222875 4.700735 7.165009 5.885044 7.023177 36 H 7.680235 6.374550 8.740142 7.612958 8.713958 37 H 6.504167 5.571628 7.605262 6.821158 7.746600 38 H 6.953977 5.251531 7.800875 6.323486 7.529365 39 H 8.825429 7.036154 9.710168 8.110585 9.395177 40 H 11.131888 10.222928 12.367280 11.552772 12.563534 41 H 11.230163 9.506859 12.165142 10.587598 11.875882 42 H 9.166789 8.467293 10.273050 9.652265 10.497029 43 H 2.914284 4.308201 4.247703 5.307133 5.285076 44 H 9.651549 8.130507 10.352794 8.945642 10.031770 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323056 3.266361 0.000000 34 H 9.955433 2.609239 1.777474 0.000000 35 H 8.269959 3.056907 4.252500 4.737691 0.000000 36 H 9.998110 2.499119 4.718428 4.534226 1.773728 37 H 9.061792 2.475840 4.855542 4.874939 1.772307 38 H 8.696784 4.038326 2.602120 3.469907 3.476142 39 H 10.547035 4.309731 4.531629 4.586278 3.548044 40 H 13.925695 4.478117 6.132917 4.635864 6.449548 41 H 13.025606 5.787437 6.596933 6.114250 5.568004 42 H 11.768227 4.909008 3.577177 2.545420 6.839461 43 H 6.624429 5.149969 4.681318 5.387641 5.914991 44 H 11.007267 6.968968 4.770272 5.190431 7.125859 45 H 4.580118 6.836564 5.939358 7.089090 6.680822 46 H 4.595369 5.573768 4.417232 5.955202 3.853158 47 H 2.673005 8.950173 7.712400 9.118741 8.180611 48 H 2.673250 8.046654 6.631897 8.289543 6.106266 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979970 4.813311 0.000000 39 H 3.160107 4.704809 2.417812 0.000000 40 H 4.958589 6.145960 6.051969 4.946065 0.000000 41 H 4.520979 6.285804 4.772438 2.497970 4.292602 42 H 6.427916 7.183839 4.527287 5.369716 4.667911 43 H 6.811898 5.585118 6.679984 8.355051 9.333329 44 H 7.265420 8.341871 3.684972 4.668811 7.108448 45 H 7.984130 6.705878 7.484067 9.328872 11.167662 46 H 5.550951 4.970022 4.332583 6.017798 9.468334 47 H 9.722237 8.513550 8.833310 10.767385 13.269056 48 H 7.862465 7.240304 6.401350 8.083115 11.894709 41 42 43 44 45 41 H 0.000000 42 H 6.243823 0.000000 43 H 10.483843 7.600762 0.000000 44 H 5.794004 4.164927 9.321551 0.000000 45 H 11.664740 9.218047 2.254596 10.136876 0.000000 46 H 8.489376 7.909470 4.778124 7.366654 4.288357 47 H 13.215242 11.089534 4.697716 11.287675 2.452659 48 H 10.532402 10.049629 6.327494 8.898051 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747193 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4849858096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2418 912. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3500 3073. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000576 -0.000002709 -0.000001919 2 9 0.000000395 -0.000002018 -0.000000382 3 9 -0.000000231 0.000001179 0.000000329 4 8 -0.000000260 0.000001325 0.000000529 5 7 0.000000136 -0.000000903 0.000002623 6 7 0.000000163 -0.000000198 -0.000001292 7 7 -0.000000266 0.000000323 0.000003441 8 7 -0.000000023 -0.000000801 0.000004704 9 7 -0.000000325 0.000002098 -0.000000582 10 6 -0.000000030 0.000000122 0.000000200 11 6 0.000000135 -0.000000347 -0.000001407 12 6 0.000000128 -0.000001081 0.000001220 13 6 -0.000000078 0.000000366 0.000000161 14 6 -0.000000083 0.000000936 -0.000002453 15 6 0.000000219 -0.000000966 -0.000001450 16 6 0.000000106 -0.000000698 -0.000000016 17 6 -0.000000343 0.000001721 0.000000511 18 6 0.000000181 -0.000001068 -0.000001502 19 6 0.000000114 -0.000000447 0.000000007 20 6 -0.000000400 0.000002013 0.000000573 21 6 0.000000230 -0.000001674 0.000003543 22 6 0.000000544 -0.000002428 -0.000001840 23 6 -0.000000183 0.000000941 0.000000209 24 6 0.000000093 -0.000000394 -0.000001308 25 6 -0.000000224 0.000000266 0.000004643 26 6 0.000000311 -0.000001149 -0.000001585 27 6 -0.000000153 0.000001022 -0.000000816 28 6 0.000000161 -0.000000514 -0.000001431 29 6 -0.000000278 0.000001659 -0.000000595 30 6 -0.000000097 0.000000902 -0.000000930 31 6 -0.000000356 0.000001512 -0.000000672 32 1 0.000000277 -0.000001177 -0.000001747 33 1 0.000000175 -0.000001263 0.000001262 34 1 0.000000373 -0.000002157 0.000000901 35 1 -0.000000247 0.000001786 -0.000002146 36 1 -0.000000169 0.000001364 -0.000002427 37 1 0.000000021 0.000000609 -0.000003547 38 1 -0.000000306 0.000001371 0.000001603 39 1 -0.000000513 0.000002557 0.000000721 40 1 0.000000240 -0.000001300 -0.000000241 41 1 -0.000000600 0.000003072 0.000000799 42 1 0.000000343 -0.000002617 0.000003285 43 1 0.000000687 -0.000003304 -0.000001987 44 1 -0.000000409 0.000001088 0.000005436 45 1 0.000000487 -0.000002256 -0.000001984 46 1 -0.000000270 0.000001603 -0.000000566 47 1 0.000000257 -0.000001121 -0.000001648 48 1 -0.000000508 0.000002754 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005436 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000025 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -4.32D-11 DEPred=-5.50D-11 R= 7.85D-01 Trust test= 7.85D-01 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.41368631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77679 0.22321 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 -0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 -0.00000 0.00000 -0.00000 2.06282 R28 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00162 D80 -3.13980 0.00000 -0.00000 0.00000 -0.00000 -3.13980 D81 -0.00055 0.00000 -0.00000 0.00000 -0.00000 -0.00055 D82 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D83 3.13258 -0.00000 -0.00000 0.00000 -0.00000 3.13258 D84 -0.00782 -0.00000 -0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 -0.00000 0.00000 -0.00000 0.00000 0.00187 D86 -3.13369 0.00000 0.00000 -0.00000 0.00000 -3.13369 D87 3.13832 -0.00000 -0.00000 0.00000 -0.00000 3.13832 D88 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D89 -3.03099 0.00000 0.00001 0.00000 0.00001 -3.03098 D90 0.11131 0.00000 0.00001 0.00000 0.00001 0.11132 D91 0.11595 0.00000 0.00001 0.00000 0.00001 0.11596 D92 -3.02493 0.00000 0.00001 0.00000 0.00001 -3.02492 D93 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D94 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D96 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D97 3.14100 0.00000 0.00000 -0.00000 0.00000 3.14100 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 -0.00000 0.00000 -0.00000 0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D102 0.01326 0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D104 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D105 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13684 D106 -0.00300 0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D108 3.13929 0.00000 -0.00000 0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13150 0.00000 -0.00000 -0.00000 -0.00000 3.13150 D112 -0.00646 -0.00000 -0.00000 -0.00000 -0.00000 -0.00646 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 0.00000 -0.00000 0.00000 3.14047 D116 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.424932D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743819 2.565065 2 9 0 -3.543917 -1.092393 1.743306 3 9 0 -7.012260 -1.094051 -1.394662 4 8 0 -0.864936 0.257840 -1.278700 5 7 0 -2.114347 2.041051 0.697280 6 7 0 1.541057 -1.028287 0.241958 7 7 0 -1.823950 2.732783 -0.429204 8 7 0 -3.466232 3.759423 0.714491 9 7 0 8.629817 0.991772 -1.645816 10 6 0 -1.554006 -0.222500 -0.148054 11 6 0 -0.891253 -1.574424 0.258627 12 6 0 -1.417111 0.803482 1.000079 13 6 0 -3.033842 -0.459025 -0.479764 14 6 0 -0.807062 -2.534086 -0.932211 15 6 0 0.474439 -1.399994 0.874067 16 6 0 -3.958614 -0.880210 0.471242 17 6 0 -3.520149 -0.263890 -1.771322 18 6 0 2.646801 -0.984809 1.067095 19 6 0 -5.295198 -1.101248 0.199443 20 6 0 -4.854830 -0.472604 -2.096983 21 6 0 -3.095993 2.667824 1.360349 22 6 0 2.403127 -1.339561 2.362628 23 6 0 -5.719286 -0.887644 -1.100518 24 6 0 3.942758 -0.568976 0.499845 25 6 0 -2.662312 3.750478 -0.374504 26 6 0 5.123739 -0.629102 1.248046 27 6 0 4.000771 -0.101246 -0.816951 28 6 0 6.329855 -0.228323 0.701868 29 6 0 5.202483 0.301174 -1.373900 30 6 0 6.374310 0.240224 -0.615018 31 6 0 7.622253 0.655936 -1.185741 32 1 0 -1.536906 -2.014341 1.022445 33 1 0 -0.359608 1.030088 1.143013 34 1 0 -1.830304 0.414697 1.928990 35 1 0 -0.148688 -2.126425 -1.698762 36 1 0 -1.794587 -2.698518 -1.367345 37 1 0 -0.410361 -3.498496 -0.607882 38 1 0 -1.055018 1.212123 -1.357847 39 1 0 -2.820809 0.053040 -2.534422 40 1 0 -5.976132 -1.427367 0.974978 41 1 0 -5.224462 -0.319179 -3.103422 42 1 0 -3.498475 2.302287 2.294192 43 1 0 3.089271 -1.380401 3.194721 44 1 0 -2.688807 4.508219 -1.144547 45 1 0 5.108272 -0.998569 2.266793 46 1 0 3.087386 -0.056808 -1.396417 47 1 0 7.239434 -0.279277 1.288886 48 1 0 5.237974 0.663952 -2.394631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417489 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623903 4.258238 6.295288 0.000000 5 N 5.099304 3.599488 6.180181 2.940301 0.000000 6 N 2.557119 5.302369 8.708736 3.123352 4.794802 7 N 5.967993 4.723353 6.518844 2.786879 1.353436 8 N 7.173853 4.960304 6.370169 4.795898 2.186479 9 N 9.346069 12.807408 15.782531 9.530150 11.046635 10 C 3.869295 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077865 6.358526 2.391914 3.841879 12 C 3.690881 2.944492 6.375038 2.407375 1.452379 13 C 5.021826 2.367145 4.131357 2.419989 2.912264 14 C 3.907878 4.089896 6.386865 2.813939 5.029524 15 C 1.747039 4.122788 7.828882 3.029314 4.309740 16 C 5.222601 1.354674 3.584979 3.732063 3.462106 17 C 6.261436 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228469 9.968432 4.402184 5.653417 19 C 6.520803 2.334647 2.342973 4.864077 4.498855 20 C 7.398281 4.104930 2.352436 4.137921 4.651517 21 C 5.973680 3.806117 6.089247 4.213101 1.340199 22 C 1.716439 5.984312 10.140366 5.146960 5.882984 23 C 7.482399 3.586292 1.341979 4.990851 4.980453 24 C 3.982001 7.607264 11.130017 5.192376 6.598466 25 C 7.103086 5.358708 6.590314 4.030714 2.090724 26 C 4.704288 8.694146 12.429101 6.560132 7.734530 27 C 4.972036 8.028675 11.072772 4.900741 6.654097 28 C 6.077263 9.966072 13.533549 7.478237 8.743834 29 C 6.288566 9.389276 12.294186 6.068320 7.800830 30 C 6.761107 10.281478 13.475474 7.269626 8.776241 31 C 8.190990 11.675587 14.740254 8.497029 10.013276 32 H 2.769561 2.323300 6.055480 3.302971 4.109182 33 H 3.307876 3.873642 7.430312 2.591605 2.073604 34 H 3.421671 2.289601 6.338427 3.353478 2.059810 35 H 4.373718 4.944152 6.947438 2.524714 5.193524 36 H 4.778755 3.913559 5.458862 3.100348 5.179617 37 H 3.806136 4.597455 7.070039 3.842746 5.940842 38 H 5.232130 4.595929 6.388155 0.976243 2.456185 39 H 6.478031 4.487078 4.492565 2.333285 3.859427 40 H 6.916147 2.572587 2.607652 5.834665 5.198117 41 H 8.356034 5.187761 2.591623 4.761095 5.448746 42 H 5.871198 3.439389 6.122862 4.886804 2.129362 43 H 2.452215 6.796230 11.098890 6.191211 6.709784 44 H 8.040898 6.359069 7.080977 4.627119 3.131971 45 H 4.434233 8.668519 12.661859 7.058917 7.991802 46 H 4.900545 7.409756 10.152769 3.966574 5.986869 47 H 6.776525 10.823508 14.525016 8.518322 9.655421 48 H 7.110701 9.865540 12.416068 6.217374 8.094007 6 7 8 9 10 6 N 0.000000 7 N 5.091107 0.000000 8 N 6.943947 2.249249 0.000000 9 N 7.608866 10.667357 12.631126 0.000000 10 C 3.221927 2.980874 4.500700 10.364747 0.000000 11 C 2.492925 4.460388 5.940392 10.043059 1.559592 12 C 3.561022 2.435276 3.608053 10.391196 1.545828 13 C 4.666331 3.413800 4.405509 11.811241 1.534891 14 C 3.026511 5.387670 7.027878 10.099286 2.552696 15 C 1.294373 4.905197 6.494147 8.864567 2.558479 16 C 5.506440 4.292005 4.672023 12.901738 2.568706 17 C 5.500309 3.695730 4.729611 12.215322 2.549987 18 C 1.380366 6.003917 7.746047 6.860265 4.438973 19 C 6.836776 5.210044 5.218862 14.201822 3.858688 20 C 6.832774 4.716167 5.267129 13.571427 3.841395 21 C 6.034423 2.196545 1.321286 12.220507 3.606518 22 C 2.310259 6.499730 7.947665 7.763659 4.817702 23 C 7.384755 5.360205 5.474097 14.481930 4.324253 24 C 2.458788 6.709670 8.583371 5.385937 5.545650 25 C 6.394132 1.319677 1.353617 11.693539 4.130881 26 C 3.742615 7.898469 9.660820 4.826412 6.834229 27 C 2.833882 6.489179 8.544368 4.828019 5.596220 28 C 4.876889 8.748257 10.576654 3.505721 7.929543 29 C 4.217167 7.495060 9.563863 3.506777 6.886731 30 C 5.069898 8.570813 10.535114 2.591270 7.955524 31 C 6.469612 9.701361 11.670348 1.157428 9.276431 32 H 3.324954 4.972411 6.095366 10.932455 2.140340 33 H 2.943014 2.741411 4.157405 9.412162 2.159262 34 H 4.036626 3.306757 3.916435 11.069163 2.190084 35 H 2.797775 5.294354 7.174476 9.316013 2.829231 36 H 4.062764 5.511805 6.988093 11.061825 2.770418 37 H 3.260705 6.392104 7.985262 10.147149 3.500217 38 H 3.783968 1.940629 4.073976 9.691620 1.941837 39 H 5.282370 3.550591 4.970843 11.523353 2.715781 40 H 7.563380 6.043111 5.768037 15.035110 4.718909 41 H 7.580676 5.294279 5.856861 13.992292 4.713363 42 H 6.379754 3.225871 2.149358 12.819382 4.014981 43 H 3.352576 7.361444 8.691603 7.730178 5.837371 44 H 7.104016 2.100444 2.149675 11.862880 4.965931 45 H 4.101934 8.321484 9.928256 5.627721 7.128795 46 H 2.453401 5.730492 7.872069 5.646261 4.809197 47 H 5.841967 9.704085 11.456541 3.487292 8.910253 48 H 4.845872 7.616675 9.747399 3.488951 7.208599 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077196 0.000000 15 C 1.508080 2.906741 3.876380 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825868 4.481563 17 C 3.570614 3.639054 1.393805 3.635758 4.923977 18 C 3.676832 4.440479 5.910916 4.280964 2.220089 19 C 4.429687 4.394152 2.446938 4.845310 5.816621 20 C 4.740553 4.799802 2.435483 4.689438 6.171572 21 C 4.906255 2.534603 3.628645 6.128205 5.434299 22 C 3.915983 4.587308 6.197998 4.752702 2.437069 23 C 5.062494 5.077511 2.789383 5.183536 6.521021 24 C 4.943356 5.555364 7.045897 5.336032 3.586066 25 C 5.647308 3.482068 4.227177 6.576377 6.158369 26 C 6.168688 6.700485 8.340286 6.599764 4.727592 27 C 5.221017 5.785635 7.051772 5.389551 4.120839 28 C 7.358862 7.821063 9.440778 7.676089 5.973974 29 C 6.581536 7.050326 8.319520 6.659460 5.504700 30 C 7.539536 7.976969 9.435071 7.705162 6.302077 31 C 8.918547 9.301058 10.737500 9.016312 7.717571 32 H 1.092618 2.820457 2.629916 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148506 2.583267 34 H 2.761980 1.088466 2.830899 4.234243 3.117339 35 H 2.165059 4.180549 3.548280 1.089608 2.745076 36 H 2.173335 4.243958 2.709037 1.091597 3.443628 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778455 3.760829 39 H 3.764697 3.876368 2.128195 3.649038 4.958606 40 H 5.137196 5.075627 3.422139 5.619740 6.451418 41 H 5.626340 5.709203 3.420811 5.397535 7.033210 42 H 5.096079 2.872842 3.941518 6.406550 5.613171 43 H 4.950038 5.467475 7.200229 5.791716 3.496165 44 H 6.496048 4.465614 5.023394 7.292469 6.999137 45 H 6.352845 6.887132 8.609803 6.898016 4.855228 46 H 4.568576 5.174339 6.202536 4.638870 3.713050 47 H 8.297404 8.728777 10.425960 8.646591 6.869734 48 H 7.043971 7.472194 8.564504 6.993467 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633060 6.826976 0.000000 19 C 1.381734 2.781346 7.990102 0.000000 20 C 2.750477 1.389601 8.157709 2.421299 0.000000 21 C 3.758080 4.310709 6.812299 4.515541 4.990886 22 C 6.652826 7.302863 1.365149 8.000024 8.562575 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907551 7.806808 1.474515 9.258153 9.173350 25 C 4.882515 4.336143 7.258639 5.549843 5.060483 26 C 9.118970 9.163337 2.508882 10.482210 10.525471 27 C 8.100497 7.582975 2.482649 9.404685 8.955337 28 C 10.311680 10.155811 3.777638 11.668603 11.532147 29 C 9.419443 8.749945 3.760813 10.707170 10.112918 30 C 10.450103 9.974542 4.269020 11.774562 11.348917 31 C 11.799230 11.195629 5.702845 13.109805 12.561113 32 H 2.730339 3.847398 4.308751 3.954217 4.807952 33 H 4.129571 4.489626 3.619954 5.458294 5.741313 34 H 2.886437 4.124120 4.769271 4.158716 5.113074 35 H 4.558235 3.852408 4.094876 5.580389 5.004146 36 H 3.371893 3.011341 5.346889 4.154560 3.853849 37 H 4.539828 4.635413 4.297721 5.500928 5.579135 38 H 4.019240 2.902833 4.940680 5.075033 4.221753 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634774 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696371 4.807717 7.076382 4.381808 5.368626 43 H 7.572333 8.342219 2.208861 8.907803 9.588273 44 H 5.767005 4.884362 7.970786 6.329747 5.514289 45 H 9.243725 9.554882 2.738304 10.607388 10.889563 46 H 7.335684 6.621400 2.669118 8.596821 7.983888 47 H 11.243930 11.186319 4.651801 12.608709 12.560761 48 H 9.755762 8.829163 4.627757 10.990581 10.160957 21 22 23 24 25 21 C 0.000000 22 C 6.877792 0.000000 23 C 5.057557 8.841448 0.000000 24 C 7.794958 2.536578 9.798868 0.000000 25 C 2.090439 7.684990 5.602175 7.940348 0.000000 26 C 8.856993 3.024694 11.097467 1.399334 9.079426 27 C 7.922907 3.767707 9.755939 1.398602 7.708970 28 C 9.882706 4.405924 12.201028 2.419729 9.891840 29 C 9.052174 4.948741 10.989679 2.419708 8.645894 30 C 9.974064 5.208876 12.155775 2.794668 9.697436 31 C 11.198709 6.619079 13.430807 4.228510 10.770635 32 H 4.946474 4.216074 4.823766 5.691125 6.037479 33 H 3.196439 3.838672 6.118601 4.634763 3.873736 34 H 2.646111 4.602977 5.098842 6.028127 4.138328 35 H 6.405435 4.860639 5.737947 4.898923 6.527630 36 H 6.158863 5.777566 4.330557 6.398318 6.582418 37 H 7.007857 4.626084 5.936660 5.362722 7.594299 38 H 3.697733 5.684346 5.121585 5.621486 3.161266 39 H 4.699156 7.294515 3.367809 7.439054 4.285022 40 H 5.021384 8.493837 2.159851 9.967295 6.293853 41 H 5.777353 9.439227 2.140006 9.853114 5.529350 42 H 1.080589 6.935174 5.160593 8.175315 3.149344 43 H 7.616466 1.079278 9.812369 2.940954 8.493881 44 H 3.134861 8.510264 6.188786 8.512320 1.080665 45 H 9.031836 2.728236 11.339626 2.159880 9.482188 46 H 7.297777 4.030395 8.850724 2.142379 6.971281 47 H 10.747631 5.066260 13.191202 3.402144 10.818982 48 H 9.357905 5.889137 11.141981 3.402306 8.719064 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806906 6.140780 8.073324 7.518207 8.387591 33 H 5.729837 4.912665 6.821079 6.148415 7.004299 34 H 7.064836 6.465897 8.276925 7.770589 8.591746 35 H 6.222872 4.700740 7.165008 5.885048 7.023178 36 H 7.680233 6.374554 8.740141 7.612961 8.713959 37 H 6.504164 5.571634 7.605260 6.821164 7.746602 38 H 6.953979 5.251525 7.800876 6.323480 7.529362 39 H 8.825430 7.036154 9.710169 8.110585 9.395177 40 H 11.131888 10.222926 12.367280 11.552770 12.563533 41 H 11.230164 9.506859 12.165144 10.587599 11.875883 42 H 9.166790 8.467283 10.273050 9.652254 10.497022 43 H 2.914284 4.308200 4.247703 5.307132 5.285075 44 H 9.651552 8.130495 10.352794 8.945629 10.031763 45 H 1.083786 3.397238 2.129445 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323052 3.266361 0.000000 34 H 9.955430 2.609240 1.777474 0.000000 35 H 8.269961 3.056907 4.252499 4.737691 0.000000 36 H 9.998111 2.499119 4.718428 4.534226 1.773728 37 H 9.061794 2.475840 4.855541 4.874940 1.772307 38 H 8.696781 4.038326 2.602120 3.469907 3.476141 39 H 10.547036 4.309731 4.531629 4.586278 3.548046 40 H 13.925694 4.478116 6.132917 4.635864 6.449548 41 H 13.025607 5.787436 6.596933 6.114250 5.568006 42 H 11.768220 4.909010 3.577176 2.545420 6.839463 43 H 6.624428 5.149969 4.681318 5.387641 5.914991 44 H 11.007259 6.968968 4.770272 5.190431 7.125859 45 H 4.580118 6.836563 5.939364 7.089095 6.680817 46 H 4.595369 5.573769 4.417218 5.955193 3.853167 47 H 2.673005 8.950173 7.712403 9.118743 8.180608 48 H 2.673250 8.046655 6.631885 8.289534 6.106273 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979970 4.813311 0.000000 39 H 3.160106 4.704809 2.417813 0.000000 40 H 4.958590 6.145960 6.051970 4.946065 0.000000 41 H 4.520980 6.285805 4.772439 2.497970 4.292602 42 H 6.427919 7.183841 4.527287 5.369717 4.667915 43 H 6.811898 5.585118 6.679985 8.355052 9.333328 44 H 7.265420 8.341871 3.684971 4.668811 7.108450 45 H 7.984125 6.705871 7.484071 9.328874 11.167662 46 H 5.550958 4.970033 4.332572 6.017797 9.468331 47 H 9.722234 8.513546 8.833313 10.767387 13.269056 48 H 7.862470 7.240313 6.401341 8.083115 11.894707 41 42 43 44 45 41 H 0.000000 42 H 6.243825 0.000000 43 H 10.483843 7.600760 0.000000 44 H 5.794006 4.164927 9.321550 0.000000 45 H 11.664741 9.218053 2.254598 10.136884 0.000000 46 H 8.489376 7.909455 4.778123 7.366635 4.288357 47 H 13.215244 11.089536 4.697716 11.287679 2.452659 48 H 10.532402 10.049614 6.327492 8.898032 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747193 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4850450677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2133 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 1640 1445. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000563 -0.000002728 -0.000001872 2 9 0.000000374 -0.000002026 -0.000000367 3 9 -0.000000228 0.000001181 0.000000324 4 8 -0.000000281 0.000001306 0.000000520 5 7 0.000000202 -0.000000846 0.000002520 6 7 0.000000164 -0.000000216 -0.000001259 7 7 -0.000000297 0.000000320 0.000003597 8 7 -0.000000110 -0.000000752 0.000004679 9 7 -0.000000272 0.000002098 -0.000000610 10 6 -0.000000018 0.000000130 0.000000227 11 6 0.000000121 -0.000000366 -0.000001415 12 6 0.000000107 -0.000001014 0.000001243 13 6 -0.000000070 0.000000362 0.000000130 14 6 -0.000000079 0.000000925 -0.000002459 15 6 0.000000262 -0.000000923 -0.000001508 16 6 0.000000146 -0.000000697 -0.000000002 17 6 -0.000000369 0.000001725 0.000000494 18 6 0.000000167 -0.000001053 -0.000001501 19 6 0.000000083 -0.000000459 -0.000000000 20 6 -0.000000362 0.000002022 0.000000571 21 6 0.000000260 -0.000001763 0.000003538 22 6 0.000000553 -0.000002427 -0.000001871 23 6 -0.000000188 0.000000936 0.000000209 24 6 0.000000059 -0.000000398 -0.000001308 25 6 -0.000000146 0.000000220 0.000004599 26 6 0.000000323 -0.000001100 -0.000001573 27 6 -0.000000131 0.000000992 -0.000000850 28 6 0.000000164 -0.000000441 -0.000001487 29 6 -0.000000217 0.000001597 -0.000000568 30 6 -0.000000045 0.000000911 -0.000000953 31 6 -0.000000518 0.000001471 -0.000000595 32 1 0.000000277 -0.000001180 -0.000001738 33 1 0.000000170 -0.000001276 0.000001258 34 1 0.000000376 -0.000002157 0.000000897 35 1 -0.000000245 0.000001790 -0.000002145 36 1 -0.000000174 0.000001366 -0.000002427 37 1 0.000000020 0.000000609 -0.000003548 38 1 -0.000000316 0.000001379 0.000001591 39 1 -0.000000509 0.000002568 0.000000723 40 1 0.000000243 -0.000001306 -0.000000235 41 1 -0.000000600 0.000003074 0.000000807 42 1 0.000000317 -0.000002620 0.000003303 43 1 0.000000689 -0.000003308 -0.000001983 44 1 -0.000000421 0.000001099 0.000005442 45 1 0.000000479 -0.000002199 -0.000001958 46 1 -0.000000257 0.000001553 -0.000000578 47 1 0.000000236 -0.000001073 -0.000001627 48 1 -0.000000507 0.000002694 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005442 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000057 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 4.18D-11 DEPred=-3.42D-12 R=-1.22D+01 Trust test=-1.22D+01 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-8.58582545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28356 0.71644 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 0.00000 2.49383 R13 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 0.00000 2.92119 R18 2.90052 0.00000 -0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 -0.00000 0.00000 -0.00000 2.84986 R21 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 0.00000 2.63391 R26 2.05906 0.00000 -0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 0.00000 2.78643 R34 2.61533 0.00000 -0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 -0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 -0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 -0.00000 0.00000 0.00000 1.87882 A3 2.10136 0.00000 -0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 -0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 -0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 0.00000 -0.00000 0.00000 0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 -0.00000 0.00000 -0.00000 1.92916 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A14 1.92642 0.00000 -0.00000 0.00000 0.00000 1.92642 A15 1.94307 0.00000 -0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 0.00000 -0.00000 1.85479 A18 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 0.00000 -0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 -0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 0.00000 0.00000 1.87553 A24 1.89761 0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 0.00000 0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 -0.00000 0.00000 2.14074 A28 2.11189 -0.00000 -0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 -0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 0.00000 -0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 -0.00000 0.00000 1.92022 A33 1.89921 0.00000 -0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 -0.00000 0.00000 -0.00000 1.89635 A35 1.89018 0.00000 -0.00000 0.00000 -0.00000 1.89018 A36 1.98286 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.325953D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743817 2.565066 2 9 0 -3.543919 -1.092395 1.743305 3 9 0 -7.012258 -1.094051 -1.394667 4 8 0 -0.864935 0.257842 -1.278697 5 7 0 -2.114349 2.041051 0.697283 6 7 0 1.541057 -1.028286 0.241959 7 7 0 -1.823950 2.732784 -0.429199 8 7 0 -3.466236 3.759422 0.714494 9 7 0 8.629817 0.991767 -1.645821 10 6 0 -1.554006 -0.222499 -0.148052 11 6 0 -0.891253 -1.574423 0.258628 12 6 0 -1.417113 0.803481 1.000082 13 6 0 -3.033841 -0.459024 -0.479765 14 6 0 -0.807062 -2.534084 -0.932211 15 6 0 0.474439 -1.399993 0.874068 16 6 0 -3.958615 -0.880211 0.471240 17 6 0 -3.520147 -0.263888 -1.771323 18 6 0 2.646802 -0.984808 1.067095 19 6 0 -5.295198 -1.101249 0.199439 20 6 0 -4.854827 -0.472602 -2.096986 21 6 0 -3.095997 2.667822 1.360351 22 6 0 2.403128 -1.339559 2.362628 23 6 0 -5.719285 -0.887644 -1.100522 24 6 0 3.942759 -0.568976 0.499844 25 6 0 -2.662313 3.750479 -0.374500 26 6 0 5.123739 -0.629095 1.248047 27 6 0 4.000773 -0.101254 -0.816955 28 6 0 6.329855 -0.228317 0.701868 29 6 0 5.202484 0.301164 -1.373904 30 6 0 6.374311 0.240222 -0.615021 31 6 0 7.622254 0.655932 -1.185745 32 1 0 -1.536905 -2.014341 1.022446 33 1 0 -0.359610 1.030088 1.143017 34 1 0 -1.830306 0.414696 1.928992 35 1 0 -0.148688 -2.126423 -1.698762 36 1 0 -1.794587 -2.698516 -1.367345 37 1 0 -0.410360 -3.498494 -0.607882 38 1 0 -1.055018 1.212125 -1.357843 39 1 0 -2.820806 0.053043 -2.534422 40 1 0 -5.976133 -1.427370 0.974973 41 1 0 -5.224458 -0.319177 -3.103424 42 1 0 -3.498480 2.302284 2.294193 43 1 0 3.089273 -1.380400 3.194721 44 1 0 -2.688808 4.508221 -1.144541 45 1 0 5.108272 -0.998555 2.266797 46 1 0 3.087388 -0.056822 -1.396422 47 1 0 7.239433 -0.279265 1.288888 48 1 0 5.237977 0.663936 -2.394637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417491 0.000000 3 F 8.735701 4.677205 0.000000 4 O 4.623901 4.258238 6.295288 0.000000 5 N 5.099303 3.599489 6.180181 2.940300 0.000000 6 N 2.557119 5.302371 8.708735 3.123351 4.794804 7 N 5.967991 4.723353 6.518845 2.786879 1.353436 8 N 7.173853 4.960304 6.370168 4.795898 2.186479 9 N 9.346069 12.807410 15.782529 9.530149 11.046639 10 C 3.869294 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690881 2.944492 6.375038 2.407375 1.452379 13 C 5.021826 2.367145 4.131357 2.419989 2.912264 14 C 3.907879 4.089895 6.386863 2.813940 5.029524 15 C 1.747039 4.122790 7.828882 3.029313 4.309741 16 C 5.222603 1.354674 3.584979 3.732063 3.462106 17 C 6.261436 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228472 9.968432 4.402183 5.653419 19 C 6.520806 2.334647 2.342973 4.864077 4.498856 20 C 7.398282 4.104930 2.352436 4.137920 4.651517 21 C 5.973680 3.806117 6.089246 4.213100 1.340199 22 C 1.716439 5.984315 10.140367 5.146958 5.882984 23 C 7.482401 3.586292 1.341979 4.990851 4.980453 24 C 3.982001 7.607267 11.130017 5.192375 6.598468 25 C 7.103085 5.358709 6.590314 4.030714 2.090724 26 C 4.704289 8.694149 12.429100 6.560130 7.734529 27 C 4.972036 8.028678 11.072771 4.900742 6.654104 28 C 6.077263 9.966074 13.533548 7.478234 8.743834 29 C 6.288567 9.389280 12.294185 6.068321 7.800838 30 C 6.761107 10.281481 13.475472 7.269626 8.776245 31 C 8.190990 11.675590 14.740252 8.497029 10.013281 32 H 2.769561 2.323301 6.055482 3.302971 4.109182 33 H 3.307874 3.873643 7.430312 2.591605 2.073604 34 H 3.421671 2.289601 6.338427 3.353478 2.059810 35 H 4.373719 4.944151 6.947436 2.524715 5.193524 36 H 4.778756 3.913557 5.458860 3.100349 5.179617 37 H 3.806137 4.597454 7.070038 3.842746 5.940842 38 H 5.232128 4.595929 6.388155 0.976243 2.456185 39 H 6.478031 4.487078 4.492565 2.333285 3.859427 40 H 6.916150 2.572587 2.607653 5.834665 5.198118 41 H 8.356035 5.187761 2.591623 4.761095 5.448746 42 H 5.871199 3.439388 6.122861 4.886803 2.129362 43 H 2.452215 6.796234 11.098892 6.191209 6.709784 44 H 8.040896 6.359070 7.080977 4.627118 3.131971 45 H 4.434233 8.668521 12.661859 7.058914 7.991798 46 H 4.900545 7.409759 10.152768 3.966577 5.986881 47 H 6.776525 10.823510 14.525015 8.518320 9.655419 48 H 7.110702 9.865544 12.416067 6.217376 8.094017 6 7 8 9 10 6 N 0.000000 7 N 5.091108 0.000000 8 N 6.943948 2.249248 0.000000 9 N 7.608866 10.667360 12.631132 0.000000 10 C 3.221927 2.980874 4.500700 10.364748 0.000000 11 C 2.492925 4.460388 5.940391 10.043058 1.559592 12 C 3.561024 2.435276 3.608053 10.391201 1.545828 13 C 4.666331 3.413801 4.405508 11.811241 1.534891 14 C 3.026510 5.387670 7.027877 10.099285 2.552696 15 C 1.294373 4.905196 6.494147 8.864567 2.558478 16 C 5.506441 4.292006 4.672023 12.901739 2.568706 17 C 5.500308 3.695730 4.729610 12.215320 2.549987 18 C 1.380366 6.003916 7.746049 6.860265 4.438973 19 C 6.836777 5.210044 5.218861 14.201822 3.858688 20 C 6.832773 4.716167 5.267128 13.571425 3.841395 21 C 6.034425 2.196545 1.321286 12.220513 3.606518 22 C 2.310259 6.499729 7.947666 7.763659 4.817702 23 C 7.384754 5.360205 5.474096 14.481928 4.324253 24 C 2.458788 6.709670 8.583374 5.385937 5.545650 25 C 6.394133 1.319677 1.353617 11.693543 4.130881 26 C 3.742616 7.898466 9.660819 4.826412 6.834229 27 C 2.833882 6.489186 8.544377 4.828019 5.596222 28 C 4.876889 8.748255 10.576654 3.505721 7.929543 29 C 4.217167 7.495067 9.563872 3.506777 6.886733 30 C 5.069898 8.570816 10.535119 2.591270 7.955524 31 C 6.469612 9.701364 11.670354 1.157428 9.276432 32 H 3.324954 4.972410 6.095366 10.932455 2.140340 33 H 2.943017 2.741410 4.157405 9.412167 2.159262 34 H 4.036629 3.306757 3.916435 11.069168 2.190085 35 H 2.797774 5.294354 7.174475 9.316011 2.829231 36 H 4.062763 5.511806 6.988092 11.061823 2.770418 37 H 3.260704 6.392105 7.985262 10.147146 3.500217 38 H 3.783968 1.940629 4.073975 9.691621 1.941837 39 H 5.282368 3.550591 4.970843 11.523350 2.715781 40 H 7.563381 6.043112 5.768036 15.035111 4.718910 41 H 7.580674 5.294280 5.856860 13.992288 4.713363 42 H 6.379757 3.225871 2.149358 12.819390 4.014980 43 H 3.352576 7.361443 8.691605 7.730178 5.837371 44 H 7.104016 2.100444 2.149675 11.862883 4.965931 45 H 4.101935 8.321478 9.928251 5.627721 7.128793 46 H 2.453400 5.730503 7.872081 5.646261 4.809201 47 H 5.841967 9.704081 11.456538 3.487292 8.910252 48 H 4.845871 7.616685 9.747412 3.488951 7.208602 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077195 0.000000 15 C 1.508080 2.906742 3.876380 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825867 4.481564 17 C 3.570614 3.639054 1.393805 3.635757 4.923977 18 C 3.676832 4.440481 5.910916 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845309 5.816622 20 C 4.740553 4.799802 2.435483 4.689436 6.171572 21 C 4.906255 2.534603 3.628644 6.128205 5.434300 22 C 3.915983 4.587308 6.197998 4.752702 2.437069 23 C 5.062494 5.077511 2.789383 5.183534 6.521022 24 C 4.943356 5.555367 7.045897 5.336031 3.586066 25 C 5.647308 3.482067 4.227178 6.576377 6.158369 26 C 6.168688 6.700485 8.340286 6.599765 4.727592 27 C 5.221017 5.785642 7.051772 5.389547 4.120838 28 C 7.358862 7.821064 9.440778 7.676090 5.973974 29 C 6.581536 7.050333 8.319521 6.659457 5.504700 30 C 7.539536 7.976973 9.435071 7.705160 6.302077 31 C 8.918547 9.301062 10.737500 9.016310 7.717571 32 H 1.092618 2.820456 2.629917 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148507 2.583267 34 H 2.761980 1.088466 2.830900 4.234243 3.117341 35 H 2.165059 4.180550 3.548279 1.089608 2.745076 36 H 2.173335 4.243958 2.709036 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778456 3.760828 39 H 3.764697 3.876368 2.128195 3.649038 4.958605 40 H 5.137196 5.075627 3.422139 5.619739 6.451420 41 H 5.626340 5.709203 3.420811 5.397534 7.033210 42 H 5.096079 2.872842 3.941516 6.406549 5.613172 43 H 4.950037 5.467476 7.200230 5.791716 3.496165 44 H 6.496048 4.465614 5.023395 7.292469 6.999136 45 H 6.352846 6.887129 8.609802 6.898019 4.855229 46 H 4.568575 5.174348 6.202538 4.638864 3.713049 47 H 8.297405 8.728777 10.425959 8.646593 6.869734 48 H 7.043970 7.472202 8.564505 6.993462 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633062 6.826975 0.000000 19 C 1.381734 2.781346 7.990103 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758080 4.310708 6.812301 4.515540 4.990884 22 C 6.652828 7.302863 1.365149 8.000026 8.562575 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907552 7.806807 1.474515 9.258153 9.173349 25 C 4.882516 4.336143 7.258639 5.549843 5.060484 26 C 9.118971 9.163336 2.508883 10.482211 10.525470 27 C 8.100498 7.582974 2.482649 9.404686 8.955336 28 C 10.311681 10.155809 3.777638 11.668603 11.532145 29 C 9.419444 8.749944 3.760813 10.707171 10.112916 30 C 10.450104 9.974540 4.269020 11.774563 11.348915 31 C 11.799231 11.195627 5.702845 13.109805 12.561111 32 H 2.730340 3.847399 4.308751 3.954218 4.807953 33 H 4.129571 4.489626 3.619956 5.458294 5.741313 34 H 2.886437 4.124120 4.769274 4.158716 5.113074 35 H 4.558234 3.852406 4.094876 5.580387 5.004144 36 H 3.371891 3.011340 5.346889 4.154558 3.853847 37 H 4.539827 4.635412 4.297721 5.500927 5.579134 38 H 4.019240 2.902833 4.940679 5.075033 4.221752 39 H 3.346577 1.082517 6.628936 3.863807 2.145902 40 H 2.150235 3.863638 8.634775 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696370 4.807715 7.076386 4.381807 5.368624 43 H 7.572335 8.342219 2.208862 8.907805 9.588273 44 H 5.767005 4.884363 7.970786 6.329748 5.514290 45 H 9.243725 9.554881 2.738304 10.607389 10.889562 46 H 7.335686 6.621400 2.669118 8.596822 7.983887 47 H 11.243930 11.186317 4.651801 12.608709 12.560759 48 H 9.755764 8.829162 4.627757 10.990581 10.160955 21 22 23 24 25 21 C 0.000000 22 C 6.877794 0.000000 23 C 5.057556 8.841449 0.000000 24 C 7.794961 2.536578 9.798867 0.000000 25 C 2.090439 7.684989 5.602175 7.940349 0.000000 26 C 8.856993 3.024694 11.097467 1.399334 9.079424 27 C 7.922915 3.767707 9.755939 1.398602 7.708977 28 C 9.882707 4.405924 12.201028 2.419729 9.891839 29 C 9.052183 4.948742 10.989678 2.419708 8.645902 30 C 9.974070 5.208876 12.155774 2.794668 9.697439 31 C 11.198715 6.619079 13.430806 4.228510 10.770639 32 H 4.946473 4.216074 4.823768 5.691126 6.037479 33 H 3.196439 3.838672 6.118601 4.634766 3.873736 34 H 2.646111 4.602979 5.098843 6.028130 4.138328 35 H 6.405434 4.860639 5.737945 4.898923 6.527630 36 H 6.158862 5.777566 4.330555 6.398317 6.582418 37 H 7.007856 4.626084 5.936659 5.362721 7.594299 38 H 3.697733 5.684345 5.121585 5.621485 3.161266 39 H 4.699155 7.294514 3.367809 7.439051 4.285022 40 H 5.021384 8.493840 2.159851 9.967296 6.293854 41 H 5.777352 9.439226 2.140006 9.853112 5.529350 42 H 1.080589 6.935177 5.160591 8.175320 3.149344 43 H 7.616468 1.079278 9.812370 2.940954 8.493880 44 H 3.134861 8.510263 6.188786 8.512321 1.080665 45 H 9.031832 2.728235 11.339626 2.159880 9.482181 46 H 7.297790 4.030396 8.850723 2.142379 6.971293 47 H 10.747630 5.066260 13.191201 3.402144 10.818978 48 H 9.357917 5.889137 11.141979 3.402306 8.719076 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806907 6.140780 8.073324 7.518206 8.387591 33 H 5.729837 4.912674 6.821080 6.148423 7.004304 34 H 7.064837 6.465904 8.276927 7.770595 8.591751 35 H 6.222873 4.700736 7.165008 5.885045 7.023177 36 H 7.680234 6.374550 8.740141 7.612958 8.713958 37 H 6.504166 5.571629 7.605261 6.821159 7.746600 38 H 6.953976 5.251528 7.800873 6.323483 7.529363 39 H 8.825428 7.036152 9.710166 8.110583 9.395175 40 H 11.131889 10.222927 12.367281 11.552772 12.563534 41 H 11.230161 9.506857 12.165141 10.587596 11.875880 42 H 9.166791 8.467292 10.273052 9.652264 10.497029 43 H 2.914284 4.308201 4.247703 5.307133 5.285076 44 H 9.651548 8.130502 10.352792 8.945637 10.031766 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323057 3.266360 0.000000 34 H 9.955435 2.609239 1.777474 0.000000 35 H 8.269959 3.056907 4.252500 4.737692 0.000000 36 H 9.998109 2.499119 4.718428 4.534225 1.773728 37 H 9.061792 2.475840 4.855542 4.874940 1.772307 38 H 8.696782 4.038326 2.602120 3.469907 3.476142 39 H 10.547033 4.309732 4.531629 4.586278 3.548044 40 H 13.925695 4.478117 6.132917 4.635864 6.449547 41 H 13.025603 5.787438 6.596933 6.114250 5.568003 42 H 11.768227 4.909009 3.577177 2.545420 6.839462 43 H 6.624428 5.149969 4.681318 5.387643 5.914991 44 H 11.007262 6.968968 4.770271 5.190431 7.125859 45 H 4.580118 6.836564 5.939361 7.089094 6.680821 46 H 4.595369 5.573768 4.417230 5.955202 3.853160 47 H 2.673005 8.950173 7.712402 9.118744 8.180610 48 H 2.673250 8.046655 6.631896 8.289543 6.106267 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979971 4.813311 0.000000 39 H 3.160107 4.704809 2.417812 0.000000 40 H 4.958588 6.145959 6.051970 4.946065 0.000000 41 H 4.520979 6.285804 4.772439 2.497970 4.292602 42 H 6.427917 7.183840 4.527286 5.369716 4.667914 43 H 6.811898 5.585118 6.679983 8.355051 9.333331 44 H 7.265420 8.341871 3.684971 4.668811 7.108451 45 H 7.984128 6.705876 7.484067 9.328871 11.167664 46 H 5.550952 4.970025 4.332579 6.017796 9.468333 47 H 9.722236 8.513549 8.833309 10.767383 13.269057 48 H 7.862465 7.240306 6.401346 8.083112 11.894708 41 42 43 44 45 41 H 0.000000 42 H 6.243823 0.000000 43 H 10.483842 7.600763 0.000000 44 H 5.794006 4.164927 9.321549 0.000000 45 H 11.664739 9.218051 2.254597 10.136876 0.000000 46 H 8.489374 7.909468 4.778124 7.366647 4.288357 47 H 13.215241 11.089536 4.697716 11.287674 2.452659 48 H 10.532399 10.049626 6.327493 8.898043 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747192 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4849749351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 3542. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 3500 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3542. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2260 2126. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000577 -0.000002729 -0.000001944 2 9 0.000000397 -0.000002014 -0.000000375 3 9 -0.000000229 0.000001185 0.000000327 4 8 -0.000000280 0.000001296 0.000000534 5 7 0.000000012 -0.000000836 0.000002720 6 7 0.000000063 -0.000000226 -0.000001314 7 7 -0.000000164 0.000000342 0.000003294 8 7 0.000000033 -0.000000960 0.000004812 9 7 -0.000000429 0.000002065 -0.000000524 10 6 -0.000000005 0.000000063 0.000000164 11 6 0.000000136 -0.000000330 -0.000001401 12 6 0.000000170 -0.000001170 0.000001216 13 6 -0.000000057 0.000000378 0.000000210 14 6 -0.000000079 0.000000951 -0.000002445 15 6 0.000000198 -0.000000941 -0.000001475 16 6 0.000000113 -0.000000687 -0.000000036 17 6 -0.000000333 0.000001721 0.000000508 18 6 0.000000274 -0.000001052 -0.000001507 19 6 0.000000082 -0.000000441 -0.000000038 20 6 -0.000000415 0.000002012 0.000000557 21 6 0.000000142 -0.000001548 0.000003573 22 6 0.000000527 -0.000002440 -0.000001770 23 6 -0.000000179 0.000000922 0.000000287 24 6 0.000000145 -0.000000394 -0.000001290 25 6 -0.000000270 0.000000285 0.000004647 26 6 0.000000250 -0.000001182 -0.000001603 27 6 -0.000000175 0.000001026 -0.000000776 28 6 0.000000138 -0.000000569 -0.000001340 29 6 -0.000000350 0.000001685 -0.000000647 30 6 -0.000000180 0.000000882 -0.000000896 31 6 -0.000000073 0.000001607 -0.000000814 32 1 0.000000288 -0.000001174 -0.000001750 33 1 0.000000193 -0.000001248 0.000001266 34 1 0.000000365 -0.000002149 0.000000898 35 1 -0.000000256 0.000001777 -0.000002136 36 1 -0.000000159 0.000001362 -0.000002424 37 1 0.000000019 0.000000610 -0.000003551 38 1 -0.000000316 0.000001383 0.000001601 39 1 -0.000000496 0.000002566 0.000000705 40 1 0.000000252 -0.000001297 -0.000000246 41 1 -0.000000602 0.000003075 0.000000786 42 1 0.000000381 -0.000002594 0.000003217 43 1 0.000000693 -0.000003299 -0.000001985 44 1 -0.000000404 0.000001084 0.000005424 45 1 0.000000495 -0.000002251 -0.000001995 46 1 -0.000000280 0.000001608 -0.000000578 47 1 0.000000287 -0.000001119 -0.000001643 48 1 -0.000000497 0.000002766 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005424 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000035 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -1.23D-11 DEPred=-7.33D-12 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-3.46901169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61350 0.38650 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 0.00000 2.74460 R9 2.53261 0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 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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=-2.079612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743820 2.565065 2 9 0 -3.543918 -1.092394 1.743306 3 9 0 -7.012260 -1.094049 -1.394663 4 8 0 -0.864936 0.257840 -1.278699 5 7 0 -2.114347 2.041051 0.697281 6 7 0 1.541057 -1.028287 0.241958 7 7 0 -1.823950 2.732783 -0.429202 8 7 0 -3.466232 3.759423 0.714492 9 7 0 8.629816 0.991773 -1.645817 10 6 0 -1.554006 -0.222500 -0.148053 11 6 0 -0.891253 -1.574424 0.258627 12 6 0 -1.417111 0.803481 1.000080 13 6 0 -3.033842 -0.459025 -0.479764 14 6 0 -0.807062 -2.534086 -0.932211 15 6 0 0.474439 -1.399995 0.874067 16 6 0 -3.958614 -0.880210 0.471242 17 6 0 -3.520148 -0.263889 -1.771322 18 6 0 2.646801 -0.984810 1.067094 19 6 0 -5.295198 -1.101248 0.199442 20 6 0 -4.854829 -0.472603 -2.096984 21 6 0 -3.095993 2.667824 1.360350 22 6 0 2.403128 -1.339561 2.362628 23 6 0 -5.719286 -0.887642 -1.100519 24 6 0 3.942758 -0.568977 0.499844 25 6 0 -2.662311 3.750478 -0.374503 26 6 0 5.123738 -0.629098 1.248047 27 6 0 4.000772 -0.101251 -0.816953 28 6 0 6.329854 -0.228318 0.701869 29 6 0 5.202483 0.301169 -1.373902 30 6 0 6.374310 0.240225 -0.615019 31 6 0 7.622253 0.655936 -1.185742 32 1 0 -1.536906 -2.014342 1.022445 33 1 0 -0.359608 1.030087 1.143014 34 1 0 -1.830304 0.414696 1.928991 35 1 0 -0.148688 -2.126425 -1.698763 36 1 0 -1.794587 -2.698517 -1.367346 37 1 0 -0.410361 -3.498496 -0.607883 38 1 0 -1.055018 1.212123 -1.357846 39 1 0 -2.820808 0.053041 -2.534422 40 1 0 -5.976133 -1.427367 0.974976 41 1 0 -5.224461 -0.319177 -3.103422 42 1 0 -3.498475 2.302287 2.294193 43 1 0 3.089272 -1.380403 3.194721 44 1 0 -2.688807 4.508219 -1.144545 45 1 0 5.108271 -0.998561 2.266796 46 1 0 3.087387 -0.056817 -1.396420 47 1 0 7.239433 -0.279268 1.288889 48 1 0 5.237975 0.663943 -2.394634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417490 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623903 4.258238 6.295287 0.000000 5 N 5.099304 3.599488 6.180181 2.940301 0.000000 6 N 2.557119 5.302370 8.708736 3.123351 4.794803 7 N 5.967993 4.723353 6.518844 2.786879 1.353436 8 N 7.173853 4.960305 6.370169 4.795898 2.186479 9 N 9.346069 12.807408 15.782530 9.530149 11.046634 10 C 3.869295 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690881 2.944492 6.375038 2.407375 1.452379 13 C 5.021826 2.367145 4.131357 2.419988 2.912264 14 C 3.907878 4.089896 6.386865 2.813939 5.029524 15 C 1.747039 4.122789 7.828882 3.029314 4.309741 16 C 5.222602 1.354674 3.584979 3.732063 3.462106 17 C 6.261436 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228470 9.968432 4.402184 5.653417 19 C 6.520804 2.334647 2.342973 4.864077 4.498855 20 C 7.398282 4.104930 2.352436 4.137920 4.651517 21 C 5.973680 3.806117 6.089247 4.213101 1.340199 22 C 1.716439 5.984313 10.140366 5.146960 5.882984 23 C 7.482400 3.586292 1.341979 4.990851 4.980453 24 C 3.982001 7.607265 11.130017 5.192376 6.598465 25 C 7.103086 5.358708 6.590313 4.030714 2.090724 26 C 4.704288 8.694147 12.429101 6.560131 7.734527 27 C 4.972036 8.028676 11.072771 4.900742 6.654100 28 C 6.077263 9.966072 13.533549 7.478235 8.743832 29 C 6.288567 9.389278 12.294186 6.068320 7.800832 30 C 6.761107 10.281479 13.475473 7.269626 8.776241 31 C 8.190990 11.675588 14.740253 8.497029 10.013276 32 H 2.769561 2.323301 6.055481 3.302971 4.109182 33 H 3.307875 3.873643 7.430312 2.591605 2.073604 34 H 3.421672 2.289601 6.338427 3.353478 2.059810 35 H 4.373718 4.944152 6.947438 2.524714 5.193524 36 H 4.778755 3.913559 5.458862 3.100348 5.179617 37 H 3.806136 4.597455 7.070039 3.842746 5.940842 38 H 5.232130 4.595929 6.388154 0.976243 2.456185 39 H 6.478031 4.487078 4.492565 2.333285 3.859426 40 H 6.916148 2.572587 2.607652 5.834664 5.198117 41 H 8.356034 5.187761 2.591623 4.761094 5.448745 42 H 5.871199 3.439389 6.122863 4.886804 2.129362 43 H 2.452215 6.796232 11.098891 6.191210 6.709784 44 H 8.040898 6.359069 7.080976 4.627118 3.131971 45 H 4.434233 8.668519 12.661859 7.058915 7.991798 46 H 4.900545 7.409757 10.152769 3.966575 5.986875 47 H 6.776525 10.823508 14.525015 8.518321 9.655417 48 H 7.110702 9.865542 12.416068 6.217375 8.094011 6 7 8 9 10 6 N 0.000000 7 N 5.091107 0.000000 8 N 6.943947 2.249248 0.000000 9 N 7.608866 10.667356 12.631125 0.000000 10 C 3.221927 2.980874 4.500700 10.364747 0.000000 11 C 2.492925 4.460388 5.940392 10.043059 1.559592 12 C 3.561022 2.435276 3.608053 10.391197 1.545828 13 C 4.666330 3.413800 4.405509 11.811241 1.534891 14 C 3.026511 5.387669 7.027878 10.099286 2.552696 15 C 1.294373 4.905197 6.494147 8.864567 2.558478 16 C 5.506440 4.292005 4.672024 12.901738 2.568706 17 C 5.500309 3.695729 4.729611 12.215321 2.549987 18 C 1.380366 6.003916 7.746047 6.860265 4.438972 19 C 6.836777 5.210043 5.218862 14.201822 3.858688 20 C 6.832773 4.716166 5.267129 13.571426 3.841395 21 C 6.034423 2.196545 1.321286 12.220507 3.606518 22 C 2.310259 6.499730 7.947665 7.763659 4.817702 23 C 7.384755 5.360204 5.474097 14.481929 4.324253 24 C 2.458788 6.709669 8.583370 5.385937 5.545650 25 C 6.394132 1.319677 1.353617 11.693538 4.130881 26 C 3.742616 7.898466 9.660817 4.826412 6.834228 27 C 2.833882 6.489182 8.544371 4.828019 5.596220 28 C 4.876889 8.748254 10.576651 3.505721 7.929543 29 C 4.217167 7.495062 9.563866 3.506777 6.886732 30 C 5.069898 8.570813 10.535113 2.591270 7.955524 31 C 6.469612 9.701360 11.670348 1.157428 9.276431 32 H 3.324954 4.972411 6.095367 10.932455 2.140340 33 H 2.943014 2.741411 4.157405 9.412162 2.159262 34 H 4.036626 3.306757 3.916435 11.069163 2.190084 35 H 2.797774 5.294354 7.174476 9.316012 2.829231 36 H 4.062764 5.511805 6.988093 11.061825 2.770418 37 H 3.260705 6.392104 7.985262 10.147149 3.500217 38 H 3.783968 1.940629 4.073976 9.691620 1.941837 39 H 5.282369 3.550590 4.970843 11.523351 2.715781 40 H 7.563380 6.043111 5.768037 15.035110 4.718910 41 H 7.580675 5.294279 5.856861 13.992290 4.713363 42 H 6.379755 3.225871 2.149358 12.819382 4.014981 43 H 3.352576 7.361444 8.691604 7.730178 5.837371 44 H 7.104015 2.100444 2.149675 11.862878 4.965931 45 H 4.101935 8.321479 9.928250 5.627721 7.128794 46 H 2.453401 5.730497 7.872074 5.646261 4.809199 47 H 5.841967 9.704081 11.456536 3.487292 8.910252 48 H 4.845871 7.616679 9.747404 3.488952 7.208600 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077196 0.000000 15 C 1.508080 2.906742 3.876380 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825868 4.481563 17 C 3.570614 3.639053 1.393805 3.635758 4.923977 18 C 3.676832 4.440479 5.910916 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845310 5.816621 20 C 4.740553 4.799802 2.435483 4.689437 6.171572 21 C 4.906255 2.534603 3.628645 6.128206 5.434299 22 C 3.915983 4.587308 6.197998 4.752702 2.437069 23 C 5.062494 5.077511 2.789383 5.183536 6.521022 24 C 4.943356 5.555364 7.045897 5.336031 3.586066 25 C 5.647308 3.482067 4.227177 6.576377 6.158369 26 C 6.168688 6.700483 8.340286 6.599765 4.727592 27 C 5.221017 5.785638 7.051772 5.389549 4.120839 28 C 7.358862 7.821062 9.440778 7.676090 5.973974 29 C 6.581536 7.050328 8.319520 6.659459 5.504700 30 C 7.539536 7.976969 9.435071 7.705161 6.302077 31 C 8.918547 9.301058 10.737499 9.016311 7.717572 32 H 1.092618 2.820457 2.629917 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148506 2.583267 34 H 2.761980 1.088466 2.830899 4.234243 3.117340 35 H 2.165059 4.180549 3.548280 1.089608 2.745075 36 H 2.173335 4.243958 2.709037 1.091597 3.443628 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778455 3.760829 39 H 3.764697 3.876368 2.128195 3.649038 4.958605 40 H 5.137196 5.075627 3.422139 5.619740 6.451419 41 H 5.626341 5.709203 3.420811 5.397535 7.033210 42 H 5.096079 2.872842 3.941518 6.406550 5.613171 43 H 4.950038 5.467475 7.200229 5.791716 3.496165 44 H 6.496048 4.465614 5.023394 7.292469 6.999136 45 H 6.352846 6.887128 8.609802 6.898018 4.855229 46 H 4.568576 5.174343 6.202537 4.638867 3.713050 47 H 8.297404 8.728775 10.425959 8.646593 6.869734 48 H 7.043970 7.472197 8.564505 6.993465 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633061 6.826976 0.000000 19 C 1.381734 2.781346 7.990102 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758081 4.310709 6.812299 4.515541 4.990885 22 C 6.652827 7.302863 1.365149 8.000025 8.562575 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907552 7.806807 1.474515 9.258153 9.173350 25 C 4.882515 4.336142 7.258638 5.549842 5.060483 26 C 9.118970 9.163336 2.508883 10.482210 10.525470 27 C 8.100497 7.582975 2.482649 9.404686 8.955336 28 C 10.311680 10.155810 3.777638 11.668602 11.532146 29 C 9.419443 8.749944 3.760813 10.707170 10.112917 30 C 10.450103 9.974541 4.269020 11.774562 11.348916 31 C 11.799230 11.195628 5.702845 13.109805 12.561112 32 H 2.730339 3.847398 4.308751 3.954218 4.807953 33 H 4.129571 4.489626 3.619954 5.458294 5.741313 34 H 2.886437 4.124120 4.769272 4.158716 5.113074 35 H 4.558235 3.852408 4.094876 5.580389 5.004146 36 H 3.371893 3.011341 5.346889 4.154560 3.853848 37 H 4.539828 4.635413 4.297722 5.500928 5.579135 38 H 4.019240 2.902833 4.940679 5.075033 4.221752 39 H 3.346577 1.082517 6.628937 3.863807 2.145902 40 H 2.150235 3.863638 8.634774 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696372 4.807717 7.076382 4.381809 5.368626 43 H 7.572333 8.342219 2.208862 8.907804 9.588273 44 H 5.767005 4.884362 7.970785 6.329747 5.514289 45 H 9.243724 9.554881 2.738304 10.607388 10.889563 46 H 7.335685 6.621400 2.669118 8.596822 7.983887 47 H 11.243929 11.186318 4.651801 12.608708 12.560760 48 H 9.755763 8.829163 4.627757 10.990581 10.160956 21 22 23 24 25 21 C 0.000000 22 C 6.877792 0.000000 23 C 5.057557 8.841449 0.000000 24 C 7.794957 2.536578 9.798867 0.000000 25 C 2.090439 7.684989 5.602174 7.940347 0.000000 26 C 8.856991 3.024694 11.097467 1.399334 9.079423 27 C 7.922910 3.767707 9.755939 1.398602 7.708973 28 C 9.882704 4.405924 12.201028 2.419729 9.891837 29 C 9.052176 4.948741 10.989679 2.419708 8.645896 30 C 9.974064 5.208876 12.155774 2.794668 9.697435 31 C 11.198708 6.619079 13.430806 4.228510 10.770634 32 H 4.946474 4.216074 4.823767 5.691126 6.037479 33 H 3.196438 3.838672 6.118601 4.634763 3.873736 34 H 2.646111 4.602978 5.098842 6.028127 4.138328 35 H 6.405435 4.860639 5.737947 4.898923 6.527630 36 H 6.158863 5.777566 4.330557 6.398318 6.582418 37 H 7.007857 4.626084 5.936660 5.362723 7.594299 38 H 3.697733 5.684346 5.121584 5.621485 3.161266 39 H 4.699155 7.294515 3.367809 7.439052 4.285022 40 H 5.021385 8.493838 2.159851 9.967295 6.293853 41 H 5.777353 9.439226 2.140006 9.853113 5.529349 42 H 1.080589 6.935175 5.160593 8.175316 3.149344 43 H 7.616466 1.079278 9.812369 2.940954 8.493881 44 H 3.134861 8.510264 6.188785 8.512319 1.080665 45 H 9.031831 2.728235 11.339625 2.159880 9.482182 46 H 7.297783 4.030396 8.850724 2.142379 6.971287 47 H 10.747627 5.066260 13.191201 3.402144 10.818977 48 H 9.357909 5.889137 11.141980 3.402306 8.719068 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806907 6.140780 8.073324 7.518207 8.387591 33 H 5.729835 4.912668 6.821077 6.148418 7.004299 34 H 7.064835 6.465900 8.276924 7.770591 8.591747 35 H 6.222873 4.700738 7.165008 5.885047 7.023178 36 H 7.680234 6.374552 8.740142 7.612959 8.713959 37 H 6.504166 5.571632 7.605262 6.821163 7.746602 38 H 6.953977 5.251526 7.800874 6.323481 7.529362 39 H 8.825429 7.036153 9.710168 8.110584 9.395176 40 H 11.131888 10.222926 12.367280 11.552771 12.563533 41 H 11.230163 9.506858 12.165142 10.587598 11.875881 42 H 9.166787 8.467285 10.273047 9.652256 10.497023 43 H 2.914284 4.308200 4.247703 5.307133 5.285076 44 H 9.651548 8.130498 10.352790 8.945632 10.031762 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323052 3.266361 0.000000 34 H 9.955430 2.609240 1.777474 0.000000 35 H 8.269960 3.056907 4.252499 4.737692 0.000000 36 H 9.998111 2.499119 4.718428 4.534226 1.773728 37 H 9.061795 2.475840 4.855541 4.874940 1.772307 38 H 8.696781 4.038326 2.602121 3.469907 3.476141 39 H 10.547035 4.309731 4.531629 4.586278 3.548045 40 H 13.925694 4.478117 6.132917 4.635864 6.449548 41 H 13.025605 5.787437 6.596933 6.114250 5.568005 42 H 11.768220 4.909010 3.577176 2.545420 6.839463 43 H 6.624428 5.149969 4.681318 5.387641 5.914990 44 H 11.007258 6.968968 4.770272 5.190431 7.125858 45 H 4.580118 6.836563 5.939360 7.089093 6.680820 46 H 4.595369 5.573769 4.417223 5.955197 3.853163 47 H 2.673005 8.950173 7.712400 9.118741 8.180610 48 H 2.673250 8.046655 6.631889 8.289537 6.106270 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979970 4.813310 0.000000 39 H 3.160106 4.704809 2.417812 0.000000 40 H 4.958590 6.145961 6.051969 4.946065 0.000000 41 H 4.520979 6.285805 4.772438 2.497970 4.292602 42 H 6.427919 7.183841 4.527287 5.369717 4.667916 43 H 6.811898 5.585118 6.679984 8.355051 9.333329 44 H 7.265419 8.341871 3.684971 4.668810 7.108450 45 H 7.984128 6.705875 7.484068 9.328872 11.167662 46 H 5.550954 4.970029 4.332576 6.017797 9.468332 47 H 9.722236 8.513550 8.833310 10.767385 13.269056 48 H 7.862468 7.240310 6.401343 8.083114 11.894708 41 42 43 44 45 41 H 0.000000 42 H 6.243825 0.000000 43 H 10.483843 7.600760 0.000000 44 H 5.794005 4.164927 9.321549 0.000000 45 H 11.664740 9.218048 2.254597 10.136878 0.000000 46 H 8.489375 7.909461 4.778123 7.366641 4.288357 47 H 13.215242 11.089532 4.697716 11.287673 2.452659 48 H 10.532401 10.049618 6.327493 8.898036 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747192 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4850430815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2648. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2829 2635. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 1 cycles NFock= 1 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000564 -0.000002648 -0.000001950 2 9 0.000000362 -0.000002049 -0.000000354 3 9 -0.000000199 0.000001135 0.000000261 4 8 -0.000000225 0.000001360 0.000000587 5 7 -0.000000064 -0.000000834 0.000002855 6 7 -0.000000085 -0.000000319 -0.000001342 7 7 0.000000119 0.000000540 0.000003364 8 7 -0.000000078 -0.000001208 0.000004819 9 7 -0.000000380 0.000001945 -0.000000635 10 6 -0.000000023 0.000000019 0.000000100 11 6 0.000000164 -0.000000344 -0.000001370 12 6 0.000000198 -0.000001245 0.000001228 13 6 -0.000000066 0.000000409 0.000000276 14 6 -0.000000082 0.000000971 -0.000002431 15 6 0.000000212 -0.000000900 -0.000001508 16 6 0.000000122 -0.000000664 -0.000000095 17 6 -0.000000326 0.000001777 0.000000532 18 6 0.000000343 -0.000001014 -0.000001508 19 6 0.000000080 -0.000000500 -0.000000084 20 6 -0.000000419 0.000002025 0.000000545 21 6 -0.000000031 -0.000001565 0.000003435 22 6 0.000000491 -0.000002455 -0.000001702 23 6 -0.000000195 0.000000908 0.000000365 24 6 0.000000173 -0.000000356 -0.000001274 25 6 -0.000000254 0.000000401 0.000004663 26 6 0.000000264 -0.000001034 -0.000001543 27 6 -0.000000143 0.000000958 -0.000000846 28 6 0.000000132 -0.000000452 -0.000001425 29 6 -0.000000221 0.000001552 -0.000000643 30 6 -0.000000136 0.000000870 -0.000000926 31 6 -0.000000264 0.000001620 -0.000000659 32 1 0.000000299 -0.000001166 -0.000001762 33 1 0.000000190 -0.000001231 0.000001276 34 1 0.000000360 -0.000002146 0.000000881 35 1 -0.000000270 0.000001776 -0.000002139 36 1 -0.000000154 0.000001353 -0.000002420 37 1 0.000000027 0.000000616 -0.000003563 38 1 -0.000000316 0.000001364 0.000001605 39 1 -0.000000495 0.000002594 0.000000710 40 1 0.000000259 -0.000001321 -0.000000259 41 1 -0.000000597 0.000003083 0.000000773 42 1 0.000000373 -0.000002620 0.000003139 43 1 0.000000714 -0.000003300 -0.000001973 44 1 -0.000000380 0.000001107 0.000005434 45 1 0.000000482 -0.000002178 -0.000001961 46 1 -0.000000292 0.000001560 -0.000000598 47 1 0.000000264 -0.000001077 -0.000001626 48 1 -0.000000500 0.000002683 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005434 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000746 RMS 0.000000172 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -1.96D-11 DEPred=-2.08D-12 R= 9.40D+00 Trust test= 9.40D+00 RLast= 6.92D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-8.15270508D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22182 0.77818 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 -0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 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0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D79 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13980 -0.00000 -0.00000 -0.00000 -0.00000 -3.13980 D81 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13258 -0.00000 -0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 0.00000 -0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D86 -3.13369 -0.00000 -0.00000 0.00000 0.00000 -3.13369 D87 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D88 0.00275 0.00000 0.00000 0.00000 0.00000 0.00276 D89 -3.03099 -0.00000 -0.00000 0.00001 0.00001 -3.03097 D90 0.11132 -0.00000 -0.00000 0.00001 0.00001 0.11133 D91 0.11595 -0.00000 -0.00000 0.00001 0.00001 0.11596 D92 -3.02493 -0.00000 -0.00000 0.00001 0.00001 -3.02492 D93 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D94 0.00160 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D95 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D96 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-3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 -0.00000 0.00000 0.00000 3.14047 D116 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00007 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.177756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747308 -1.743793 2.565077 2 9 0 -3.543929 -1.092398 1.743300 3 9 0 -7.012246 -1.094066 -1.394697 4 8 0 -0.864930 0.257855 -1.278682 5 7 0 -2.114364 2.041054 0.697295 6 7 0 1.541060 -1.028280 0.241964 7 7 0 -1.823958 2.732794 -0.429182 8 7 0 -3.466266 3.759413 0.714495 9 7 0 8.629823 0.991732 -1.645845 10 6 0 -1.554006 -0.222491 -0.148042 11 6 0 -0.891250 -1.574413 0.258639 12 6 0 -1.417124 0.803487 1.000094 13 6 0 -3.033838 -0.459021 -0.479765 14 6 0 -0.807058 -2.534077 -0.932198 15 6 0 0.474442 -1.399981 0.874077 16 6 0 -3.958616 -0.880213 0.471233 17 6 0 -3.520136 -0.263885 -1.771326 18 6 0 2.646806 -0.984799 1.067098 19 6 0 -5.295197 -1.101258 0.199422 20 6 0 -4.854813 -0.472606 -2.096999 21 6 0 -3.096026 2.667814 1.360352 22 6 0 2.403133 -1.339540 2.362635 23 6 0 -5.719275 -0.887652 -1.100542 24 6 0 3.942763 -0.568975 0.499842 25 6 0 -2.662330 3.750481 -0.374489 26 6 0 5.123747 -0.629108 1.248038 27 6 0 4.000774 -0.101248 -0.816955 28 6 0 6.329863 -0.228339 0.701854 29 6 0 5.202485 0.301163 -1.373910 30 6 0 6.374315 0.240206 -0.615034 31 6 0 7.622260 0.655906 -1.185764 32 1 0 -1.536902 -2.014332 1.022459 33 1 0 -0.359623 1.030098 1.143036 34 1 0 -1.830320 0.414698 1.929002 35 1 0 -0.148688 -2.126414 -1.698751 36 1 0 -1.794584 -2.698513 -1.367329 37 1 0 -0.410353 -3.498485 -0.607869 38 1 0 -1.055015 1.212137 -1.357827 39 1 0 -2.820791 0.053050 -2.534420 40 1 0 -5.976136 -1.427382 0.974951 41 1 0 -5.224437 -0.319180 -3.103440 42 1 0 -3.498517 2.302269 2.294188 43 1 0 3.089279 -1.380376 3.194727 44 1 0 -2.688822 4.508226 -1.144527 45 1 0 5.108282 -0.998573 2.266786 46 1 0 3.087385 -0.056805 -1.396417 47 1 0 7.239445 -0.279298 1.288868 48 1 0 5.237975 0.663938 -2.394642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417505 0.000000 3 F 8.735710 4.677205 0.000000 4 O 4.623893 4.258238 6.295287 0.000000 5 N 5.099299 3.599487 6.180182 2.940301 0.000000 6 N 2.557119 5.302380 8.708732 3.123346 4.794816 7 N 5.967983 4.723354 6.518850 2.786882 1.353436 8 N 7.173851 4.960297 6.370159 4.795895 2.186479 9 N 9.346070 12.807425 15.782520 9.530148 11.046671 10 C 3.869292 2.879880 5.666231 1.408511 2.480369 11 C 2.834293 3.077867 6.358525 2.391914 3.841879 12 C 3.690877 2.944493 6.375039 2.407375 1.452379 13 C 5.021829 2.367145 4.131357 2.419988 2.912264 14 C 3.907881 4.089888 6.386852 2.813944 5.029524 15 C 1.747039 4.122798 7.828883 3.029308 4.309744 16 C 5.222612 1.354675 3.584980 3.732063 3.462105 17 C 6.261437 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228485 9.968432 4.402176 5.653431 19 C 6.520816 2.334647 2.342973 4.864077 4.498856 20 C 7.398285 4.104930 2.352436 4.137920 4.651518 21 C 5.973680 3.806108 6.089238 4.213098 1.340199 22 C 1.716439 5.984330 10.140373 5.146950 5.882989 23 C 7.482408 3.586292 1.341978 4.990851 4.980454 24 C 3.982001 7.607281 11.130014 5.192370 6.598486 25 C 7.103079 5.358706 6.590313 4.030714 2.090724 26 C 4.704289 8.694166 12.429100 6.560127 7.734554 27 C 4.972036 8.028688 11.072762 4.900736 6.654120 28 C 6.077263 9.966092 13.533546 7.478232 8.743863 29 C 6.288566 9.389290 12.294175 6.068317 7.800858 30 C 6.761108 10.281495 13.475466 7.269623 8.776271 31 C 8.190991 11.675605 14.740244 8.497027 10.013310 32 H 2.769562 2.323302 6.055487 3.302972 4.109178 33 H 3.307865 3.873644 7.430313 2.591604 2.073604 34 H 3.421672 2.289602 6.338430 3.353478 2.059810 35 H 4.373722 4.944145 6.947418 2.524718 5.193526 36 H 4.778758 3.913544 5.458846 3.100359 5.179617 37 H 3.806141 4.597451 7.070030 3.842749 5.940842 38 H 5.232119 4.595929 6.388155 0.976243 2.456186 39 H 6.478028 4.487078 4.492565 2.333284 3.859427 40 H 6.916163 2.572587 2.607653 5.834664 5.198117 41 H 8.356037 5.187761 2.591623 4.761094 5.448747 42 H 5.871203 3.439375 6.122847 4.886799 2.129362 43 H 2.452215 6.796250 11.098900 6.191200 6.709788 44 H 8.040889 6.359068 7.080978 4.627119 3.131971 45 H 4.434234 8.668541 12.661863 7.058910 7.991824 46 H 4.900544 7.409765 10.152756 3.966569 5.986889 47 H 6.776526 10.823530 14.525015 8.518318 9.655451 48 H 7.110701 9.865552 12.416053 6.217372 8.094035 6 7 8 9 10 6 N 0.000000 7 N 5.091115 0.000000 8 N 6.943961 2.249249 0.000000 9 N 7.608866 10.667385 12.631177 0.000000 10 C 3.221930 2.980876 4.500697 10.364754 0.000000 11 C 2.492924 4.460390 5.940389 10.043057 1.559592 12 C 3.561036 2.435276 3.608053 10.391226 1.545828 13 C 4.666330 3.413804 4.405501 11.811242 1.534891 14 C 3.026506 5.387674 7.027873 10.099275 2.552696 15 C 1.294373 4.905196 6.494150 8.864566 2.558478 16 C 5.506444 4.292008 4.672014 12.901744 2.568706 17 C 5.500303 3.695735 4.729602 12.215311 2.549987 18 C 1.380366 6.003922 7.746065 6.860265 4.438975 19 C 6.836779 5.210048 5.218852 14.201824 3.858688 20 C 6.832767 4.716173 5.267119 13.571412 3.841395 21 C 6.034440 2.196545 1.321286 12.220557 3.606514 22 C 2.310259 6.499726 7.947675 7.763659 4.817701 23 C 7.384752 5.360210 5.474087 14.481922 4.324253 24 C 2.458788 6.709682 8.583398 5.385937 5.545653 25 C 6.394142 1.319677 1.353617 11.693578 4.130880 26 C 3.742615 7.898484 9.660854 4.826412 6.834234 27 C 2.833883 6.489195 8.544397 4.828019 5.596224 28 C 4.876889 8.748276 10.576694 3.505721 7.929549 29 C 4.217167 7.495081 9.563899 3.506777 6.886736 30 C 5.069898 8.570835 10.535156 2.591270 7.955529 31 C 6.469612 9.701387 11.670396 1.157428 9.276438 32 H 3.324953 4.972410 6.095360 10.932454 2.140340 33 H 2.943033 2.741408 4.157408 9.412198 2.159262 34 H 4.036643 3.306757 3.916435 11.069196 2.190085 35 H 2.797771 5.294359 7.174472 9.316002 2.829230 36 H 4.062761 5.511813 6.988084 11.061815 2.770419 37 H 3.260696 6.392108 7.985257 10.147129 3.500217 38 H 3.783967 1.940632 4.073974 9.691627 1.941837 39 H 5.282360 3.550596 4.970836 11.523335 2.715781 40 H 7.563384 6.043115 5.768027 15.035116 4.718910 41 H 7.580666 5.294286 5.856852 13.992269 4.713363 42 H 6.379773 3.225871 2.149358 12.819438 4.014975 43 H 3.352576 7.361439 8.691614 7.730179 5.837371 44 H 7.104023 2.100444 2.149675 11.862916 4.965931 45 H 4.101934 8.321496 9.928289 5.627721 7.128799 46 H 2.453402 5.730506 7.872091 5.646261 4.809200 47 H 5.841967 9.704105 11.456585 3.487293 8.910259 48 H 4.845872 7.616698 9.747436 3.488951 7.208604 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904519 3.077190 0.000000 15 C 1.508080 2.906746 3.876380 2.488181 0.000000 16 C 3.152118 3.094144 1.391766 3.825859 4.481568 17 C 3.570614 3.639054 1.393805 3.635752 4.923974 18 C 3.676831 4.440493 5.910917 4.280961 2.220089 19 C 4.429688 4.394153 2.446938 4.845299 5.816626 20 C 4.740553 4.799803 2.435483 4.689429 6.171570 21 C 4.906252 2.534603 3.628636 6.128199 5.434304 22 C 3.915983 4.587314 6.198001 4.752702 2.437069 23 C 5.062494 5.077513 2.789383 5.183525 6.521023 24 C 4.943356 5.555384 7.045898 5.336025 3.586066 25 C 5.647307 3.482067 4.227176 6.576378 6.158370 26 C 6.168687 6.700506 8.340289 6.599756 4.727592 27 C 5.221017 5.785657 7.051770 5.389544 4.120839 28 C 7.358861 7.821088 9.440781 7.676080 5.973974 29 C 6.581535 7.050351 8.319519 6.659452 5.504700 30 C 7.539535 7.976995 9.435072 7.705152 6.302076 31 C 8.918546 9.301086 10.737501 9.016301 7.717571 32 H 1.092618 2.820452 2.629921 2.150230 2.108305 33 H 2.801476 1.090914 3.464446 4.148510 2.583271 34 H 2.761980 1.088466 2.830901 4.234242 3.117348 35 H 2.165059 4.180553 3.548270 1.089608 2.745076 36 H 2.173335 4.243958 2.709030 1.091597 3.443627 37 H 2.164290 4.701712 4.017142 1.092084 2.717121 38 H 3.225623 2.420312 2.734868 3.778460 3.760824 39 H 3.764697 3.876368 2.128195 3.649035 4.958600 40 H 5.137196 5.075628 3.422139 5.619728 6.451425 41 H 5.626340 5.709204 3.420811 5.397527 7.033207 42 H 5.096074 2.872842 3.941506 6.406540 5.613178 43 H 4.950038 5.467480 7.200233 5.791716 3.496165 44 H 6.496048 4.465614 5.023394 7.292471 6.999136 45 H 6.352844 6.887151 8.609807 6.898009 4.855228 46 H 4.568576 5.174357 6.202533 4.638865 3.713050 47 H 8.297403 8.728803 10.425963 8.646582 6.869734 48 H 7.043970 7.472218 8.564501 6.993459 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633068 6.826971 0.000000 19 C 1.381734 2.781346 7.990108 0.000000 20 C 2.750477 1.389601 8.157704 2.421299 0.000000 21 C 3.758070 4.310701 6.812319 4.515531 4.990876 22 C 6.652837 7.302861 1.365149 8.000035 8.562575 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907559 7.806801 1.474515 9.258158 9.173342 25 C 4.882513 4.336142 7.258648 5.549841 5.060483 26 C 9.118980 9.163331 2.508882 10.482219 10.525465 27 C 8.100500 7.582964 2.482649 9.404686 8.955324 28 C 10.311689 10.155804 3.777638 11.668610 11.532139 29 C 9.419447 8.749933 3.760813 10.707170 10.112903 30 C 10.450110 9.974532 4.269020 11.774565 11.348905 31 C 11.799237 11.195618 5.702845 13.109807 12.561100 32 H 2.730344 3.847403 4.308751 3.954223 4.807959 33 H 4.129572 4.489626 3.619971 5.458295 5.741313 34 H 2.886439 4.124122 4.769290 4.158719 5.113076 35 H 4.558224 3.852394 4.094874 5.580373 5.004128 36 H 3.371878 3.011338 5.346886 4.154543 3.853840 37 H 4.539822 4.635409 4.297714 5.500920 5.579129 38 H 4.019240 2.902833 4.940675 5.075033 4.221752 39 H 3.346577 1.082517 6.628927 3.863807 2.145902 40 H 2.150235 3.863638 8.634784 1.082349 3.406734 41 H 3.833451 2.163846 8.932687 3.394930 1.083091 42 H 3.696356 4.807705 7.076408 4.381792 5.368612 43 H 7.572345 8.342218 2.208862 8.907817 9.588274 44 H 5.767004 4.884363 7.970792 6.329747 5.514290 45 H 9.243737 9.554879 2.738304 10.607399 10.889560 46 H 7.335684 6.621387 2.669118 8.596818 7.983872 47 H 11.243941 11.186313 4.651801 12.608718 12.560754 48 H 9.755764 8.829149 4.627757 10.990577 10.160939 21 22 23 24 25 21 C 0.000000 22 C 6.877806 0.000000 23 C 5.057547 8.841454 0.000000 24 C 7.794987 2.536578 9.798865 0.000000 25 C 2.090439 7.684991 5.602174 7.940366 0.000000 26 C 8.857029 3.024694 11.097468 1.399334 9.079448 27 C 7.922937 3.767707 9.755932 1.398602 7.708991 28 C 9.882748 4.405924 12.201027 2.419729 9.891868 29 C 9.052210 4.948741 10.989670 2.419707 8.645921 30 C 9.974106 5.208876 12.155769 2.794668 9.697466 31 C 11.198755 6.619080 13.430800 4.228510 10.770671 32 H 4.946466 4.216075 4.823773 5.691125 6.037476 33 H 3.196442 3.838675 6.118601 4.634787 3.873735 34 H 2.646111 4.602990 5.098845 6.028151 4.138328 35 H 6.405431 4.860640 5.737929 4.898918 6.527631 36 H 6.158853 5.777566 4.330542 6.398313 6.582419 37 H 7.007851 4.626082 5.936652 5.362711 7.594299 38 H 3.697731 5.684337 5.121585 5.621484 3.161266 39 H 4.699148 7.294507 3.367809 7.439040 4.285022 40 H 5.021374 8.493853 2.159851 9.967304 6.293852 41 H 5.777345 9.439224 2.140006 9.853101 5.529350 42 H 1.080589 6.935195 5.160577 8.175351 3.149344 43 H 7.616480 1.079278 9.812377 2.940954 8.493881 44 H 3.134861 8.510262 6.188787 8.512334 1.080665 45 H 9.031871 2.728237 11.339630 2.159880 9.482208 46 H 7.297801 4.030395 8.850713 2.142379 6.971298 47 H 10.747676 5.066261 13.191202 3.402144 10.819012 48 H 9.357941 5.889137 11.141968 3.402306 8.719093 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806906 6.140780 8.073323 7.518206 8.387590 33 H 5.729863 4.912694 6.821109 6.148447 7.004332 34 H 7.064863 6.465921 8.276955 7.770616 8.591776 35 H 6.222865 4.700733 7.164999 5.885040 7.023169 36 H 7.680226 6.374548 8.740133 7.612954 8.713951 37 H 6.504150 5.571622 7.605244 6.821150 7.746585 38 H 6.953978 5.251526 7.800877 6.323484 7.529366 39 H 8.825418 7.036138 9.710155 8.110567 9.395161 40 H 11.131900 10.222929 12.367291 11.552773 12.563540 41 H 11.230152 9.506841 12.165129 10.587578 11.875864 42 H 9.166833 8.467317 10.273098 9.652295 10.497070 43 H 2.914286 4.308200 4.247705 5.307132 5.285076 44 H 9.651569 8.130512 10.352818 8.945653 10.031790 45 H 1.083786 3.397238 2.129445 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792683 0.000000 33 H 8.323087 3.266355 0.000000 34 H 9.955462 2.609234 1.777474 0.000000 35 H 8.269950 3.056907 4.252507 4.737693 0.000000 36 H 9.998101 2.499118 4.718431 4.534221 1.773728 37 H 9.061776 2.475841 4.855544 4.874938 1.772307 38 H 8.696787 4.038325 2.602119 3.469907 3.476145 39 H 10.547019 4.309736 4.531628 4.586279 3.548034 40 H 13.925700 4.478121 6.132918 4.635867 6.449533 41 H 13.025586 5.787443 6.596933 6.114252 5.567987 42 H 11.768273 4.908999 3.577181 2.545420 6.839456 43 H 6.624429 5.149970 4.681319 5.387653 5.914992 44 H 11.007291 6.968967 4.770271 5.190431 7.125861 45 H 4.580118 6.836562 5.939386 7.089121 6.680811 46 H 4.595369 5.573769 4.417244 5.955213 3.853162 47 H 2.673005 8.950172 7.712432 9.118774 8.180599 48 H 2.673250 8.046655 6.631918 8.289560 6.106264 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979979 4.813314 0.000000 39 H 3.160111 4.704808 2.417812 0.000000 40 H 4.958571 6.145952 6.051970 4.946065 0.000000 41 H 4.520974 6.285799 4.772439 2.497970 4.292602 42 H 6.427902 7.183832 4.527284 5.369707 4.667899 43 H 6.811898 5.585118 6.679974 8.355044 9.333347 44 H 7.265424 8.341873 3.684972 4.668812 7.108450 45 H 7.984118 6.705858 7.484070 9.328863 11.167678 46 H 5.550954 4.970025 4.332573 6.017779 9.468331 47 H 9.722225 8.513529 8.833315 10.767373 13.269070 48 H 7.862463 7.240299 6.401346 8.083095 11.894707 41 42 43 44 45 41 H 0.000000 42 H 6.243812 0.000000 43 H 10.483841 7.600783 0.000000 44 H 5.794008 4.164927 9.321545 0.000000 45 H 11.664733 9.218096 2.254600 10.136899 0.000000 46 H 8.489356 7.909482 4.778122 7.366649 4.288357 47 H 13.215231 11.089589 4.697718 11.287705 2.452659 48 H 10.532378 10.049654 6.327492 8.898058 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747191 0.0627364 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4846375273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 0.000000 -0.000002 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3542 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3159 599. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002767 -0.000001976 2 9 0.000000406 -0.000001987 -0.000000443 3 9 -0.000000274 0.000001206 0.000000354 4 8 -0.000000305 0.000001300 0.000000507 5 7 -0.000000091 -0.000000854 0.000002678 6 7 0.000000274 -0.000000152 -0.000001288 7 7 -0.000000255 0.000000267 0.000003234 8 7 0.000000068 -0.000000771 0.000004851 9 7 -0.000000417 0.000002132 -0.000000487 10 6 -0.000000007 0.000000050 0.000000215 11 6 0.000000055 -0.000000215 -0.000001443 12 6 0.000000181 -0.000001136 0.000001179 13 6 -0.000000073 0.000000383 0.000000145 14 6 -0.000000063 0.000000912 -0.000002468 15 6 0.000000202 -0.000001002 -0.000001373 16 6 0.000000122 -0.000000739 0.000000086 17 6 -0.000000308 0.000001715 0.000000535 18 6 0.000000137 -0.000001043 -0.000001566 19 6 0.000000085 -0.000000411 -0.000000021 20 6 -0.000000450 0.000002004 0.000000571 21 6 0.000000360 -0.000001628 0.000003616 22 6 0.000000575 -0.000002457 -0.000001811 23 6 -0.000000128 0.000000943 0.000000211 24 6 0.000000153 -0.000000423 -0.000001313 25 6 -0.000000283 0.000000193 0.000004630 26 6 0.000000203 -0.000001166 -0.000001641 27 6 -0.000000195 0.000000960 -0.000000700 28 6 0.000000122 -0.000000534 -0.000001274 29 6 -0.000000336 0.000001650 -0.000000676 30 6 -0.000000199 0.000000903 -0.000000895 31 6 -0.000000057 0.000001561 -0.000000871 32 1 0.000000265 -0.000001193 -0.000001746 33 1 0.000000186 -0.000001238 0.000001295 34 1 0.000000352 -0.000002184 0.000000901 35 1 -0.000000247 0.000001789 -0.000002133 36 1 -0.000000158 0.000001357 -0.000002431 37 1 0.000000024 0.000000606 -0.000003549 38 1 -0.000000284 0.000001393 0.000001604 39 1 -0.000000506 0.000002544 0.000000717 40 1 0.000000240 -0.000001289 -0.000000247 41 1 -0.000000603 0.000003079 0.000000802 42 1 0.000000360 -0.000002589 0.000003259 43 1 0.000000685 -0.000003293 -0.000001994 44 1 -0.000000406 0.000001085 0.000005406 45 1 0.000000480 -0.000002209 -0.000001978 46 1 -0.000000263 0.000001563 -0.000000586 47 1 0.000000283 -0.000001056 -0.000001642 48 1 -0.000000478 0.000002739 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005406 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000089 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 1.82D-11 DEPred=-4.18D-11 R=-4.35D-01 Trust test=-4.35D-01 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.03666930D-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: 0.86192 0.13808 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 -0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 0.00000 0.00000 2.57976 R33 2.78643 -0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 0.00000 -0.00000 0.00000 0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 0.00000 -0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 -0.00000 0.00000 0.00000 1.95760 A7 1.79603 -0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 -0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 -0.00000 -0.00000 0.00000 0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.90973 0.00000 -0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 -0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 -0.00000 0.00000 0.00000 1.94307 A16 1.97250 -0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 -0.00000 -0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94247 0.00000 -0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 -0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 -0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 -0.00000 0.00000 -0.00000 1.92384 A31 1.93324 0.00000 -0.00000 0.00000 0.00000 1.93324 A32 1.92022 -0.00000 -0.00000 0.00000 0.00000 1.92022 A33 1.89921 0.00000 -0.00000 -0.00000 -0.00000 1.89921 A34 1.89635 0.00000 0.00000 -0.00000 0.00000 1.89635 A35 1.89018 -0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 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3.14047 D116 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D117 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13728 D120 -0.00292 -0.00000 -0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-5.980828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747293 -1.743848 2.565045 2 9 0 -3.543905 -1.092406 1.743305 3 9 0 -7.012276 -1.094028 -1.394632 4 8 0 -0.864944 0.257833 -1.278717 5 7 0 -2.114333 2.041043 0.697278 6 7 0 1.541055 -1.028297 0.241947 7 7 0 -1.823949 2.732771 -0.429211 8 7 0 -3.466190 3.759437 0.714520 9 7 0 8.629815 0.991798 -1.645791 10 6 0 -1.554007 -0.222508 -0.148067 11 6 0 -0.891256 -1.574435 0.258604 12 6 0 -1.417101 0.803469 1.000068 13 6 0 -3.033846 -0.459026 -0.479767 14 6 0 -0.807064 -2.534089 -0.932240 15 6 0 0.474435 -1.400011 0.874049 16 6 0 -3.958612 -0.880213 0.471245 17 6 0 -3.520163 -0.263882 -1.771319 18 6 0 2.646795 -0.984820 1.067088 19 6 0 -5.295200 -1.101243 0.199456 20 6 0 -4.854849 -0.472588 -2.096970 21 6 0 -3.095953 2.667832 1.360370 22 6 0 2.403118 -1.339583 2.362618 23 6 0 -5.719298 -0.887629 -1.100499 24 6 0 3.942753 -0.568978 0.499846 25 6 0 -2.662295 3.750479 -0.374494 26 6 0 5.123720 -0.629032 1.248075 27 6 0 4.000782 -0.101311 -0.816972 28 6 0 6.329836 -0.228246 0.701903 29 6 0 5.202493 0.301115 -1.373915 30 6 0 6.374307 0.240237 -0.615006 31 6 0 7.622251 0.655955 -1.185723 32 1 0 -1.536910 -2.014359 1.022418 33 1 0 -0.359596 1.030070 1.142998 34 1 0 -1.830291 0.414683 1.928980 35 1 0 -0.148689 -2.126422 -1.698788 36 1 0 -1.794589 -2.698517 -1.367377 37 1 0 -0.410363 -3.498501 -0.607918 38 1 0 -1.055025 1.212117 -1.357860 39 1 0 -2.820829 0.053049 -2.534424 40 1 0 -5.976128 -1.427363 0.974996 41 1 0 -5.224488 -0.319156 -3.103404 42 1 0 -3.498420 2.302301 2.294222 43 1 0 3.089259 -1.380432 3.194713 44 1 0 -2.688796 4.508219 -1.144536 45 1 0 5.108242 -0.998443 2.266843 46 1 0 3.087407 -0.056926 -1.396459 47 1 0 7.239404 -0.279142 1.288944 48 1 0 5.237997 0.663843 -2.394663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417467 0.000000 3 F 8.735687 4.677205 0.000000 4 O 4.623909 4.258238 6.295288 0.000000 5 N 5.099300 3.599493 6.180179 2.940300 0.000000 6 N 2.557119 5.302358 8.708741 3.123360 4.794792 7 N 5.967996 4.723352 6.518832 2.786874 1.353436 8 N 7.173843 4.960324 6.370194 4.795905 2.186479 9 N 9.346071 12.807393 15.782546 9.530157 11.046610 10 C 3.869294 2.879879 5.666231 1.408511 2.480370 11 C 2.834292 3.077862 6.358527 2.391914 3.841879 12 C 3.690878 2.944493 6.375035 2.407375 1.452379 13 C 5.021818 2.367145 4.131357 2.419989 2.912265 14 C 3.907878 4.089900 6.386880 2.813934 5.029524 15 C 1.747038 4.122776 7.828881 3.029321 4.309736 16 C 5.222586 1.354674 3.584980 3.732063 3.462108 17 C 6.261433 3.611038 3.609139 2.750461 3.658280 18 C 2.535371 6.228452 9.968433 4.402192 5.653402 19 C 6.520788 2.334648 2.342973 4.864077 4.498856 20 C 7.398275 4.104930 2.352437 4.137921 4.651515 21 C 5.973668 3.806139 6.089270 4.213107 1.340199 22 C 1.716439 5.984289 10.140358 5.146968 5.882971 23 C 7.482388 3.586292 1.341979 4.990851 4.980452 24 C 3.982001 7.607247 11.130022 5.192384 6.598446 25 C 7.103084 5.358716 6.590316 4.030715 2.090724 26 C 4.704288 8.694117 12.429099 6.560129 7.734474 27 C 4.972037 8.028672 11.072787 4.900763 6.654116 28 C 6.077263 9.966045 13.533551 7.478234 8.743780 29 C 6.288568 9.389272 12.294204 6.068339 7.800842 30 C 6.761109 10.281463 13.475484 7.269634 8.776218 31 C 8.190992 11.675572 14.740266 8.497036 10.013252 32 H 2.769559 2.323295 6.055475 3.302971 4.109187 33 H 3.307876 3.873641 7.430310 2.591607 2.073604 34 H 3.421662 2.289599 6.338421 3.353478 2.059810 35 H 4.373719 4.944156 6.947458 2.524709 5.193521 36 H 4.778755 3.913571 5.458882 3.100340 5.179621 37 H 3.806136 4.597459 7.070054 3.842742 5.940842 38 H 5.232137 4.595929 6.388153 0.976244 2.456185 39 H 6.478034 4.487078 4.492565 2.333286 3.859424 40 H 6.916127 2.572587 2.607653 5.834665 5.198118 41 H 8.356030 5.187761 2.591623 4.761095 5.448742 42 H 5.871180 3.439421 6.122898 4.886812 2.129362 43 H 2.452214 6.796205 11.098879 6.191220 6.709772 44 H 8.040898 6.359075 7.080975 4.627118 3.131971 45 H 4.434234 8.668481 12.661852 7.058907 7.991721 46 H 4.900546 7.409766 10.152792 3.966613 5.986928 47 H 6.776525 10.823474 14.525013 8.518314 9.655347 48 H 7.110703 9.865545 12.416093 6.217400 8.094043 6 7 8 9 10 6 N 0.000000 7 N 5.091103 0.000000 8 N 6.943934 2.249249 0.000000 9 N 7.608867 10.667344 12.631082 0.000000 10 C 3.221927 2.980870 4.500709 10.364745 0.000000 11 C 2.492925 4.460385 5.940399 10.043060 1.559592 12 C 3.561011 2.435276 3.608054 10.391177 1.545828 13 C 4.666332 3.413792 4.405528 11.811244 1.534891 14 C 3.026514 5.387662 7.027890 10.099293 2.552696 15 C 1.294373 4.905196 6.494142 8.864568 2.558478 16 C 5.506436 4.292000 4.672046 12.901735 2.568706 17 C 5.500318 3.695717 4.729630 12.215337 2.549987 18 C 1.380366 6.003911 7.746023 6.860266 4.438971 19 C 6.836776 5.210036 5.218887 14.201823 3.858688 20 C 6.832783 4.716153 5.267151 13.571446 3.841395 21 C 6.034408 2.196545 1.321286 12.220463 3.606528 22 C 2.310259 6.499728 7.947641 7.763661 4.817699 23 C 7.384759 5.360193 5.474122 14.481941 4.324253 24 C 2.458789 6.709661 8.583339 5.385938 5.545647 25 C 6.394125 1.319677 1.353617 11.693513 4.130883 26 C 3.742619 7.898424 9.660739 4.826412 6.834216 27 C 2.833879 6.489211 8.544385 4.828020 5.596231 28 C 4.876891 8.748214 10.576573 3.505721 7.929531 29 C 4.217165 7.495086 9.563871 3.506778 6.886740 30 C 5.069898 8.570802 10.535074 2.591270 7.955521 31 C 6.469613 9.701348 11.670306 1.157428 9.276429 32 H 3.324954 4.972410 6.095378 10.932457 2.140340 33 H 2.942998 2.741416 4.157399 9.412137 2.159263 34 H 4.036613 3.306757 3.916435 11.069140 2.190084 35 H 2.797778 5.294344 7.174483 9.316020 2.829231 36 H 4.062767 5.511797 6.988112 11.061832 2.770419 37 H 3.260708 6.392098 7.985273 10.147157 3.500217 38 H 3.783974 1.940624 4.073980 9.691623 1.941837 39 H 5.282383 3.550577 4.970859 11.523375 2.715782 40 H 7.563376 6.043104 5.768062 15.035107 4.718909 41 H 7.580688 5.294264 5.856883 13.992318 4.713363 42 H 6.379735 3.225871 2.149358 12.819329 4.014994 43 H 3.352575 7.361445 8.691577 7.730182 5.837369 44 H 7.104011 2.100444 2.149675 11.862859 4.965931 45 H 4.101941 8.321414 9.928142 5.627720 7.128775 46 H 2.453393 5.730567 7.872134 5.646262 4.809223 47 H 5.841971 9.704022 11.456432 3.487291 8.910235 48 H 4.845867 7.616728 9.747440 3.488953 7.208615 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529362 0.000000 14 C 1.531709 3.904517 3.077202 0.000000 15 C 1.508080 2.906736 3.876378 2.488182 0.000000 16 C 3.152116 3.094142 1.391766 3.825877 4.481556 17 C 3.570615 3.639052 1.393805 3.635767 4.923980 18 C 3.676832 4.440464 5.910914 4.280969 2.220089 19 C 4.429688 4.394150 2.446938 4.845322 5.816616 20 C 4.740555 4.799799 2.435483 4.689450 6.171574 21 C 4.906262 2.534603 3.628664 6.128218 5.434292 22 C 3.915983 4.587296 6.197992 4.752704 2.437069 23 C 5.062495 5.077509 2.789383 5.183549 6.521020 24 C 4.943357 5.555346 7.045897 5.336037 3.586067 25 C 5.647309 3.482068 4.227182 6.576378 6.158367 26 C 6.168692 6.700440 8.340277 6.599789 4.727595 27 C 5.221014 5.785647 7.051784 5.389534 4.120836 28 C 7.358866 7.821021 9.440771 7.676111 5.973976 29 C 6.581534 7.050332 8.319532 6.659447 5.504699 30 C 7.539537 7.976950 9.435073 7.705167 6.302077 31 C 8.918549 9.301039 10.737503 9.016317 7.717572 32 H 1.092618 2.820462 2.629912 2.150229 2.108304 33 H 2.801474 1.090914 3.464446 4.148502 2.583261 34 H 2.761980 1.088466 2.830896 4.234244 3.117332 35 H 2.165059 4.180545 3.548289 1.089608 2.745077 36 H 2.173335 4.243960 2.709046 1.091598 3.443628 37 H 2.164290 4.701711 4.017150 1.092084 2.717122 38 H 3.225623 2.420313 2.734868 3.778451 3.760834 39 H 3.764700 3.876366 2.128195 3.649044 4.958612 40 H 5.137195 5.075625 3.422139 5.619752 6.451411 41 H 5.626343 5.709200 3.420811 5.397547 7.033215 42 H 5.096089 2.872842 3.941544 6.406568 5.613162 43 H 4.950037 5.467464 7.200222 5.791718 3.496165 44 H 6.496048 4.465614 5.023396 7.292468 6.999136 45 H 6.352855 6.887068 8.609787 6.898057 4.855234 46 H 4.568569 5.174380 6.202560 4.638829 3.713045 47 H 8.297410 8.728721 10.425947 8.646623 6.869737 48 H 7.043966 7.472217 8.564523 6.993440 6.134777 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633052 6.826982 0.000000 19 C 1.381735 2.781346 7.990095 0.000000 20 C 2.750477 1.389601 8.157714 2.421299 0.000000 21 C 3.758104 4.310728 6.812271 4.515566 4.990907 22 C 6.652812 7.302864 1.365149 8.000010 8.562574 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907544 7.806817 1.474515 9.258148 9.173360 25 C 4.882522 4.336145 7.258626 5.549848 5.060485 26 C 9.118953 9.163339 2.508883 10.482197 10.525475 27 C 8.100503 7.582996 2.482649 9.404694 8.955358 28 C 10.311665 10.155815 3.777638 11.668592 11.532153 29 C 9.419448 8.749965 3.760813 10.707178 10.112940 30 C 10.450098 9.974554 4.269021 11.774561 11.348932 31 C 11.799226 11.195643 5.702846 13.109805 12.561130 32 H 2.730333 3.847393 4.308751 3.954212 4.807947 33 H 4.129570 4.489626 3.619935 5.458292 5.741312 34 H 2.886433 4.124116 4.769252 4.158711 5.113068 35 H 4.558245 3.852422 4.094882 5.580403 5.004164 36 H 3.371907 3.011350 5.346893 4.154579 3.853862 37 H 4.539835 4.635420 4.297727 5.500939 5.579146 38 H 4.019240 2.902831 4.940685 5.075032 4.221750 39 H 3.346577 1.082517 6.628950 3.863807 2.145902 40 H 2.150235 3.863638 8.634763 1.082349 3.406734 41 H 3.833451 2.163846 8.932705 3.394930 1.083091 42 H 3.696406 4.807743 7.076347 4.381846 5.368656 43 H 7.572316 8.342219 2.208862 8.907786 9.588270 44 H 5.767008 4.884361 7.970777 6.329749 5.514287 45 H 9.243700 9.554879 2.738306 10.607368 10.889562 46 H 7.335701 6.621430 2.669117 8.596839 7.983916 47 H 11.243909 11.186319 4.651801 12.608692 12.560763 48 H 9.755775 8.829190 4.627757 10.990597 10.160985 21 22 23 24 25 21 C 0.000000 22 C 6.877765 0.000000 23 C 5.057580 8.841441 0.000000 24 C 7.794923 2.536578 9.798871 0.000000 25 C 2.090439 7.684979 5.602178 7.940330 0.000000 26 C 8.856915 3.024692 11.097464 1.399334 9.079364 27 C 7.922917 3.767710 9.755954 1.398602 7.708998 28 C 9.882629 4.405923 12.201027 2.419729 9.891779 29 C 9.052175 4.948744 10.989695 2.419708 8.645915 30 C 9.974024 5.208878 12.155783 2.794669 9.697412 31 C 11.198666 6.619081 13.430817 4.228511 10.770610 32 H 4.946487 4.216073 4.823761 5.691126 6.037483 33 H 3.196430 3.838660 6.118599 4.634739 3.873735 34 H 2.646111 4.602959 5.098837 6.028105 4.138328 35 H 6.405442 4.860643 5.737965 4.898931 6.527629 36 H 6.158884 5.777568 4.330575 6.398324 6.582422 37 H 7.007869 4.626088 5.936672 5.362730 7.594300 38 H 3.697738 5.684353 5.121583 5.621490 3.161267 39 H 4.699170 7.294523 3.367809 7.439070 4.285022 40 H 5.021409 8.493819 2.159851 9.967287 6.293859 41 H 5.777373 9.439229 2.140006 9.853128 5.529350 42 H 1.080589 6.935138 5.160628 8.175273 3.149344 43 H 7.616436 1.079278 9.812358 2.940955 8.493871 44 H 3.134861 8.510258 6.188785 8.512307 1.080665 45 H 9.031727 2.728232 11.339616 2.159880 9.482097 46 H 7.297832 4.030399 8.850746 2.142379 6.971357 47 H 10.747528 5.066258 13.191196 3.402145 10.818896 48 H 9.357936 5.889140 11.142003 3.402306 8.719117 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718127 2.452606 2.452866 1.433843 32 H 6.806911 6.140776 8.073328 7.518204 8.387592 33 H 5.729783 4.912677 6.821028 6.148420 7.004274 34 H 7.064788 6.465904 8.276880 7.770590 8.591724 35 H 6.222899 4.700722 7.165032 5.885035 7.023185 36 H 7.680257 6.374539 8.740162 7.612949 8.713965 37 H 6.504202 5.571607 7.605293 6.821143 7.746609 38 H 6.953963 5.251555 7.800861 6.323505 7.529366 39 H 8.825440 7.036181 9.710181 8.110612 9.395197 40 H 11.131870 10.222930 12.367264 11.552775 12.563528 41 H 11.230174 9.506884 12.165157 10.587626 11.875904 42 H 9.166702 8.467284 10.272963 9.652247 10.496973 43 H 2.914280 4.308206 4.247702 5.307139 5.285079 44 H 9.651494 8.130530 10.352737 8.945658 10.031745 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386360 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323027 3.266367 0.000000 34 H 9.955407 2.609246 1.777474 0.000000 35 H 8.269967 3.056907 4.252490 4.737689 0.000000 36 H 9.998117 2.499118 4.718426 4.534231 1.773728 37 H 9.061802 2.475840 4.855537 4.874942 1.772307 38 H 8.696784 4.038326 2.602124 3.469907 3.476136 39 H 10.547057 4.309727 4.531630 4.586275 3.548058 40 H 13.925690 4.478110 6.132914 4.635859 6.449562 41 H 13.025631 5.787431 6.596932 6.114244 5.568025 42 H 11.768168 4.909028 3.577164 2.545419 6.839475 43 H 6.624432 5.149967 4.681309 5.387623 5.914994 44 H 11.007239 6.968971 4.770273 5.190431 7.125855 45 H 4.580118 6.836572 5.939288 7.089028 6.680860 46 H 4.595369 5.573761 4.417265 5.955226 3.853120 47 H 2.673005 8.950178 7.712337 9.118684 8.180642 48 H 2.673250 8.046650 6.631909 8.289551 6.106243 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979963 4.813307 0.000000 39 H 3.160109 4.704815 2.417810 0.000000 40 H 4.958610 6.145972 6.051969 4.946065 0.000000 41 H 4.520992 6.285817 4.772436 2.497970 4.292602 42 H 6.427949 7.183858 4.527293 5.369738 4.667954 43 H 6.811899 5.585121 6.679993 8.355059 9.333305 44 H 7.265419 8.341870 3.684970 4.668807 7.108453 45 H 7.984164 6.705934 7.484043 9.328878 11.167637 46 H 5.550921 4.969973 4.332632 6.017833 9.468345 47 H 9.722265 8.513595 8.833288 10.767395 13.269034 48 H 7.862445 7.240272 6.401382 8.083148 11.894719 41 42 43 44 45 41 H 0.000000 42 H 6.243854 0.000000 43 H 10.483843 7.600718 0.000000 44 H 5.794001 4.164927 9.321545 0.000000 45 H 11.664746 9.217933 2.254585 10.136796 0.000000 46 H 8.489407 7.909500 4.778130 7.366718 4.288358 47 H 13.215254 11.089422 4.697712 11.287595 2.452658 48 H 10.532436 10.049635 6.327500 8.898095 4.950724 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747192 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4851737506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 -0.000002 0.000004 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 868. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 868. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1640 1445. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002653 -0.000001873 2 9 0.000000307 -0.000002060 -0.000000322 3 9 -0.000000094 0.000001186 0.000000344 4 8 -0.000000178 0.000001194 0.000000523 5 7 0.000000451 -0.000001038 0.000002995 6 7 -0.000000021 -0.000000015 -0.000001331 7 7 -0.000000404 0.000000375 0.000003334 8 7 0.000000017 -0.000001113 0.000004628 9 7 -0.000000317 0.000002074 -0.000000664 10 6 -0.000000029 0.000000232 0.000000123 11 6 0.000000243 -0.000000631 -0.000001342 12 6 0.000000126 -0.000001055 0.000001368 13 6 -0.000000066 0.000000332 0.000000055 14 6 -0.000000088 0.000000924 -0.000002509 15 6 0.000000307 -0.000001055 -0.000001447 16 6 -0.000000068 -0.000000685 -0.000000036 17 6 -0.000000407 0.000001698 0.000000443 18 6 0.000000213 -0.000001238 -0.000001559 19 6 0.000000302 -0.000000461 0.000000136 20 6 -0.000000369 0.000002025 0.000000589 21 6 -0.000000105 -0.000001590 0.000003447 22 6 0.000000513 -0.000002392 -0.000001730 23 6 -0.000000357 0.000000937 0.000000137 24 6 0.000000166 -0.000000333 -0.000001226 25 6 -0.000000207 0.000000682 0.000004646 26 6 0.000000432 -0.000001121 -0.000001509 27 6 -0.000000105 0.000001113 -0.000001113 28 6 0.000000148 -0.000000566 -0.000001372 29 6 -0.000000303 0.000001658 -0.000000510 30 6 -0.000000104 0.000000908 -0.000001091 31 6 -0.000000508 0.000001493 -0.000000425 32 1 0.000000359 -0.000001084 -0.000001776 33 1 0.000000199 -0.000001300 0.000001200 34 1 0.000000402 -0.000002089 0.000000876 35 1 -0.000000251 0.000001791 -0.000002150 36 1 -0.000000156 0.000001409 -0.000002398 37 1 -0.000000034 0.000000645 -0.000003528 38 1 -0.000000397 0.000001345 0.000001640 39 1 -0.000000460 0.000002580 0.000000720 40 1 0.000000230 -0.000001312 -0.000000233 41 1 -0.000000626 0.000003066 0.000000758 42 1 0.000000411 -0.000002579 0.000003223 43 1 0.000000706 -0.000003323 -0.000002004 44 1 -0.000000401 0.000001092 0.000005434 45 1 0.000000515 -0.000002266 -0.000002026 46 1 -0.000000251 0.000001606 -0.000000557 47 1 0.000000280 -0.000001150 -0.000001626 48 1 -0.000000534 0.000002748 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005434 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000076 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 1.82D-12 DEPred=-5.98D-11 R=-3.04D-02 Trust test=-3.04D-02 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-9.69872986D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53165 0.46835 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.739552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747297 -1.743850 2.565053 2 9 0 -3.543910 -1.092388 1.743312 3 9 0 -7.012275 -1.094031 -1.394631 4 8 0 -0.864941 0.257820 -1.278718 5 7 0 -2.114327 2.041046 0.697265 6 7 0 1.541052 -1.028296 0.241953 7 7 0 -1.823940 2.732768 -0.429227 8 7 0 -3.466186 3.759439 0.714492 9 7 0 8.629804 0.991823 -1.645788 10 6 0 -1.554006 -0.222512 -0.148064 11 6 0 -0.891257 -1.574438 0.258615 12 6 0 -1.417097 0.803473 1.000063 13 6 0 -3.033845 -0.459030 -0.479764 14 6 0 -0.807068 -2.534099 -0.932223 15 6 0 0.474435 -1.400013 0.874058 16 6 0 -3.958614 -0.880205 0.471250 17 6 0 -3.520160 -0.263895 -1.771319 18 6 0 2.646795 -0.984822 1.067091 19 6 0 -5.295201 -1.101235 0.199461 20 6 0 -4.854845 -0.472602 -2.096970 21 6 0 -3.095951 2.667838 1.360349 22 6 0 2.403121 -1.339586 2.362621 23 6 0 -5.719297 -0.887632 -1.100498 24 6 0 3.942751 -0.568978 0.499847 25 6 0 -2.662286 3.750476 -0.374518 26 6 0 5.123728 -0.629090 1.248055 27 6 0 4.000767 -0.101249 -0.816949 28 6 0 6.329843 -0.228298 0.701883 29 6 0 5.202476 0.301184 -1.373892 30 6 0 6.374300 0.240249 -0.615003 31 6 0 7.622242 0.655974 -1.185719 32 1 0 -1.536912 -2.014354 1.022433 33 1 0 -0.359592 1.030072 1.142991 34 1 0 -1.830287 0.414693 1.928978 35 1 0 -0.148687 -2.126441 -1.698771 36 1 0 -1.794592 -2.698523 -1.367362 37 1 0 -0.410375 -3.498512 -0.607893 38 1 0 -1.055020 1.212103 -1.357867 39 1 0 -2.820823 0.053027 -2.534425 40 1 0 -5.976133 -1.427347 0.975001 41 1 0 -5.224483 -0.319177 -3.103407 42 1 0 -3.498420 2.302313 2.294202 43 1 0 3.089265 -1.380432 3.194715 44 1 0 -2.688785 4.508212 -1.144565 45 1 0 5.108260 -0.998555 2.266803 46 1 0 3.087384 -0.056822 -1.396420 47 1 0 7.239420 -0.279240 1.288907 48 1 0 5.237970 0.663961 -2.394623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417478 0.000000 3 F 8.735692 4.677205 0.000000 4 O 4.623912 4.258239 6.295287 0.000000 5 N 5.099310 3.599490 6.180180 2.940301 0.000000 6 N 2.557119 5.302360 8.708738 3.123354 4.794786 7 N 5.968005 4.723350 6.518835 2.786877 1.353436 8 N 7.173856 4.960316 6.370190 4.795904 2.186479 9 N 9.346069 12.807390 15.782537 9.530146 11.046589 10 C 3.869298 2.879880 5.666231 1.408511 2.480370 11 C 2.834292 3.077867 6.358527 2.391914 3.841880 12 C 3.690887 2.944493 6.375036 2.407375 1.452379 13 C 5.021824 2.367145 4.131356 2.419989 2.912266 14 C 3.907874 4.089905 6.386878 2.813933 5.029524 15 C 1.747038 4.122781 7.828882 3.029320 4.309737 16 C 5.222594 1.354674 3.584979 3.732064 3.462108 17 C 6.261436 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228456 9.968431 4.402189 5.653400 19 C 6.520795 2.334647 2.342973 4.864077 4.498856 20 C 7.398279 4.104931 2.352436 4.137920 4.651518 21 C 5.973680 3.806130 6.089267 4.213106 1.340199 22 C 1.716439 5.984299 10.140361 5.146969 5.882977 23 C 7.482393 3.586292 1.341979 4.990850 4.980453 24 C 3.982000 7.607250 11.130019 5.192378 6.598439 25 C 7.103095 5.358713 6.590317 4.030716 2.090725 26 C 4.704288 8.694129 12.429100 6.560134 7.734497 27 C 4.972036 8.028663 11.072778 4.900742 6.654070 28 C 6.077262 9.966053 13.533550 7.478236 8.743795 29 C 6.288567 9.389264 12.294194 6.068319 7.800797 30 C 6.761107 10.281462 13.475478 7.269625 8.776202 31 C 8.190990 11.675570 14.740259 8.497027 10.013233 32 H 2.769559 2.323301 6.055476 3.302970 4.109187 33 H 3.307886 3.873642 7.430311 2.591607 2.073604 34 H 3.421672 2.289600 6.338424 3.353478 2.059810 35 H 4.373712 4.944162 6.947460 2.524711 5.193523 36 H 4.778753 3.913576 5.458878 3.100334 5.179617 37 H 3.806131 4.597460 7.070047 3.842742 5.940842 38 H 5.232141 4.595929 6.388152 0.976243 2.456185 39 H 6.478034 4.487078 4.492565 2.333284 3.859427 40 H 6.916137 2.572588 2.607651 5.834665 5.198118 41 H 8.356033 5.187761 2.591623 4.761094 5.448746 42 H 5.871193 3.439411 6.122893 4.886811 2.129362 43 H 2.452215 6.796215 11.098884 6.191221 6.709779 44 H 8.040908 6.359072 7.080977 4.627120 3.131972 45 H 4.434232 8.668500 12.661855 7.058918 7.991770 46 H 4.900545 7.409748 10.152778 3.966576 5.986849 47 H 6.776525 10.823488 14.525015 8.518321 9.655379 48 H 7.110702 9.865530 12.416079 6.217373 8.093974 6 7 8 9 10 6 N 0.000000 7 N 5.091096 0.000000 8 N 6.943928 2.249248 0.000000 9 N 7.608867 10.667318 12.631056 0.000000 10 C 3.221922 2.980871 4.500708 10.364736 0.000000 11 C 2.492925 4.460386 5.940398 10.043060 1.559592 12 C 3.561005 2.435277 3.608054 10.391161 1.545828 13 C 4.666329 3.413795 4.405524 11.811236 1.534891 14 C 3.026516 5.387664 7.027887 10.099299 2.552696 15 C 1.294373 4.905197 6.494143 8.864567 2.558479 16 C 5.506436 4.292000 4.672040 12.901729 2.568707 17 C 5.500313 3.695722 4.729629 12.215327 2.549987 18 C 1.380366 6.003909 7.746023 6.860265 4.438969 19 C 6.836774 5.210036 5.218880 14.201817 3.858688 20 C 6.832778 4.716158 5.267150 13.571435 3.841396 21 C 6.034402 2.196545 1.321287 12.220442 3.606526 22 C 2.310259 6.499733 7.947651 7.763658 4.817702 23 C 7.384756 5.360196 5.474118 14.481933 4.324253 24 C 2.458789 6.709652 8.583333 5.385937 5.545644 25 C 6.394119 1.319677 1.353617 11.693485 4.130884 26 C 3.742616 7.898447 9.660771 4.826412 6.834222 27 C 2.833882 6.489159 8.544331 4.828019 5.596214 28 C 4.876890 8.748229 10.576596 3.505721 7.929534 29 C 4.217167 7.495033 9.563816 3.506777 6.886723 30 C 5.069898 8.570783 10.535057 2.591270 7.955515 31 C 6.469613 9.701326 11.670284 1.157428 9.276421 32 H 3.324954 4.972411 6.095377 10.932457 2.140340 33 H 2.942991 2.741415 4.157401 9.412119 2.159262 34 H 4.036607 3.306757 3.916435 11.069126 2.190084 35 H 2.797776 5.294348 7.174484 9.316023 2.829233 36 H 4.062767 5.511795 6.988106 11.061836 2.770415 37 H 3.260717 6.392100 7.985270 10.147176 3.500216 38 H 3.783966 1.940626 4.073980 9.691606 1.941836 39 H 5.282375 3.550583 4.970860 11.523362 2.715781 40 H 7.563377 6.043105 5.768054 15.035102 4.718910 41 H 7.580683 5.294270 5.856883 13.992306 4.713364 42 H 6.379731 3.225871 2.149358 12.819311 4.014991 43 H 3.352576 7.361451 8.691589 7.730177 5.837372 44 H 7.104004 2.100444 2.149676 11.862827 4.965932 45 H 4.101935 8.321463 9.928207 5.627721 7.128787 46 H 2.453400 5.730478 7.872043 5.646261 4.809193 47 H 5.841968 9.704054 11.456477 3.487292 8.910243 48 H 4.845871 7.616648 9.747354 3.488951 7.208592 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077202 0.000000 15 C 1.508081 2.906737 3.876379 2.488182 0.000000 16 C 3.152119 3.094143 1.391767 3.825878 4.481559 17 C 3.570614 3.639053 1.393805 3.635763 4.923979 18 C 3.676831 4.440463 5.910913 4.280967 2.220089 19 C 4.429689 4.394151 2.446938 4.845322 5.816618 20 C 4.740555 4.799801 2.435483 4.689447 6.171574 21 C 4.906261 2.534603 3.628660 6.128215 5.434293 22 C 3.915983 4.587301 6.197995 4.752702 2.437069 23 C 5.062496 5.077510 2.789383 5.183548 6.521021 24 C 4.943357 5.555341 7.045894 5.336038 3.586067 25 C 5.647310 3.482068 4.227183 6.576379 6.158368 26 C 6.168689 6.700458 8.340281 6.599774 4.727592 27 C 5.221017 5.785612 7.051771 5.389557 4.120839 28 C 7.358863 7.821032 9.440773 7.676100 5.973974 29 C 6.581536 7.050299 8.319518 6.659468 5.504700 30 C 7.539537 7.976938 9.435067 7.705172 6.302077 31 C 8.918549 9.301025 10.737496 9.016324 7.717572 32 H 1.092618 2.820462 2.629913 2.150230 2.108304 33 H 2.801475 1.090914 3.464447 4.148501 2.583262 34 H 2.761979 1.088466 2.830898 4.234244 3.117332 35 H 2.165059 4.180546 3.548292 1.089608 2.745073 36 H 2.173335 4.243958 2.709042 1.091597 3.443628 37 H 2.164289 4.701711 4.017147 1.092084 2.717125 38 H 3.225623 2.420312 2.734867 3.778450 3.760834 39 H 3.764697 3.876367 2.128194 3.649039 4.958609 40 H 5.137198 5.075627 3.422139 5.619754 6.451415 41 H 5.626342 5.709203 3.420811 5.397543 7.033214 42 H 5.096088 2.872842 3.941539 6.406565 5.613164 43 H 4.950037 5.467471 7.200226 5.791716 3.496165 44 H 6.496049 4.465614 5.023397 7.292468 6.999137 45 H 6.352847 6.887105 8.609797 6.898026 4.855229 46 H 4.568575 5.174320 6.202538 4.638872 3.713050 47 H 8.297406 8.728745 10.425953 8.646605 6.869735 48 H 7.043971 7.472167 8.564504 6.993474 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633054 6.826979 0.000000 19 C 1.381734 2.781346 7.990096 0.000000 20 C 2.750478 1.389601 8.157711 2.421299 0.000000 21 C 3.758098 4.310726 6.812272 4.515560 4.990905 22 C 6.652818 7.302865 1.365150 8.000015 8.562575 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907544 7.806812 1.474515 9.258147 9.173355 25 C 4.882520 4.336148 7.258625 5.549847 5.060488 26 C 9.118960 9.163339 2.508883 10.482202 10.525474 27 C 8.100492 7.582982 2.482650 9.404684 8.955346 28 C 10.311669 10.155814 3.777638 11.668595 11.532151 29 C 9.419438 8.749951 3.760813 10.707168 10.112927 30 C 10.450095 9.974546 4.269020 11.774557 11.348924 31 C 11.799222 11.195634 5.702845 13.109800 12.561121 32 H 2.730337 3.847393 4.308751 3.954214 4.807948 33 H 4.129571 4.489626 3.619934 5.458293 5.741313 34 H 2.886435 4.124118 4.769251 4.158713 5.113072 35 H 4.558249 3.852424 4.094876 5.580406 5.004165 36 H 3.371908 3.011342 5.346891 4.154579 3.853856 37 H 4.539833 4.635415 4.297732 5.500935 5.579140 38 H 4.019239 2.902831 4.940681 5.075031 4.221750 39 H 3.346577 1.082517 6.628944 3.863807 2.145903 40 H 2.150235 3.863638 8.634766 1.082349 3.406734 41 H 3.833452 2.163846 8.932701 3.394930 1.083091 42 H 3.696398 4.807740 7.076350 4.381838 5.368653 43 H 7.572323 8.342220 2.208862 8.907793 9.588272 44 H 5.767007 4.884365 7.970775 6.329748 5.514291 45 H 9.243713 9.554883 2.738304 10.607377 10.889564 46 H 7.335682 6.621409 2.669118 8.596823 7.983899 47 H 11.243918 11.186321 4.651801 12.608699 12.560764 48 H 9.755759 8.829171 4.627757 10.990582 10.160969 21 22 23 24 25 21 C 0.000000 22 C 6.877775 0.000000 23 C 5.057576 8.841444 0.000000 24 C 7.794919 2.536578 9.798868 0.000000 25 C 2.090439 7.684986 5.602179 7.940322 0.000000 26 C 8.856945 3.024693 11.097465 1.399334 9.079392 27 C 7.922870 3.767707 9.755943 1.398602 7.708943 28 C 9.882650 4.405923 12.201027 2.419729 9.891798 29 C 9.052128 4.948741 10.989684 2.419707 8.645858 30 C 9.974009 5.208876 12.155777 2.794668 9.697393 31 C 11.198648 6.619079 13.430810 4.228510 10.770586 32 H 4.946485 4.216074 4.823762 5.691126 6.037484 33 H 3.196433 3.838667 6.118600 4.634733 3.873736 34 H 2.646111 4.602965 5.098840 6.028101 4.138329 35 H 6.405442 4.860635 5.737967 4.898927 6.527632 36 H 6.158878 5.777567 4.330572 6.398323 6.582418 37 H 7.007865 4.626087 5.936667 5.362739 7.594301 38 H 3.697737 5.684355 5.121582 5.621482 3.161268 39 H 4.699170 7.294520 3.367809 7.439061 4.285028 40 H 5.021403 8.493827 2.159850 9.967288 6.293857 41 H 5.777372 9.439229 2.140006 9.853122 5.529355 42 H 1.080589 6.935150 5.160623 8.175271 3.149344 43 H 7.616448 1.079278 9.812363 2.940954 8.493879 44 H 3.134861 8.510264 6.188787 8.512298 1.080665 45 H 9.031787 2.728234 11.339621 2.159880 9.482155 46 H 7.297751 4.030396 8.850731 2.142379 6.971263 47 H 10.747570 5.066259 13.191199 3.402145 10.818936 48 H 9.357862 5.889137 11.141988 3.402306 8.719028 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806908 6.140780 8.073325 7.518207 8.387592 33 H 5.729804 4.912635 6.821042 6.148380 7.004261 34 H 7.064805 6.465872 8.276891 7.770560 8.591713 35 H 6.222878 4.700743 7.165015 5.885054 7.023186 36 H 7.680242 6.374556 8.740151 7.612966 8.713967 37 H 6.504185 5.571649 7.605285 6.821183 7.746625 38 H 6.953974 5.251520 7.800867 6.323471 7.529352 39 H 8.825437 7.036164 9.710176 8.110595 9.395186 40 H 11.131877 10.222922 12.367269 11.552767 12.563526 41 H 11.230171 9.506872 12.165153 10.587613 11.875895 42 H 9.166733 8.467241 10.272986 9.652204 10.496961 43 H 2.914282 4.308201 4.247701 5.307133 5.285074 44 H 9.651521 8.130471 10.352755 8.945596 10.031723 45 H 1.083786 3.397238 2.129444 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323011 3.266366 0.000000 34 H 9.955394 2.609246 1.777474 0.000000 35 H 8.269970 3.056907 4.252490 4.737690 0.000000 36 H 9.998120 2.499121 4.718423 4.534230 1.773728 37 H 9.061820 2.475838 4.855538 4.874941 1.772307 38 H 8.696769 4.038326 2.602123 3.469906 3.476138 39 H 10.547045 4.309725 4.531629 4.586276 3.548057 40 H 13.925686 4.478114 6.132916 4.635862 6.449566 41 H 13.025621 5.787431 6.596934 6.114248 5.568025 42 H 11.768153 4.909025 3.577168 2.545420 6.839474 43 H 6.624427 5.149969 4.681315 5.387630 5.914987 44 H 11.007212 6.968972 4.770273 5.190432 7.125859 45 H 4.580118 6.836565 5.939334 7.089065 6.680823 46 H 4.595369 5.573768 4.417192 5.955173 3.853167 47 H 2.673004 8.950175 7.712365 9.118707 8.180617 48 H 2.673250 8.046656 6.631851 8.289507 6.106278 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979957 4.813307 0.000000 39 H 3.160098 4.704808 2.417810 0.000000 40 H 4.958612 6.145969 6.051968 4.946065 0.000000 41 H 4.520984 6.285809 4.772437 2.497971 4.292602 42 H 6.427942 7.183854 4.527292 5.369736 4.667946 43 H 6.811899 5.585120 6.679995 8.355057 9.333315 44 H 7.265415 8.341871 3.684972 4.668814 7.108452 45 H 7.984135 6.705893 7.484067 9.328878 11.167649 46 H 5.550956 4.970043 4.332570 6.017809 9.468332 47 H 9.722246 8.513573 8.833303 10.767393 13.269043 48 H 7.862474 7.240330 6.401332 8.083126 11.894706 41 42 43 44 45 41 H 0.000000 42 H 6.243852 0.000000 43 H 10.483845 7.600732 0.000000 44 H 5.794007 4.164927 9.321552 0.000000 45 H 11.664745 9.217995 2.254594 10.136854 0.000000 46 H 8.489391 7.909426 4.778124 7.366620 4.288357 47 H 13.215252 11.089465 4.697714 11.287636 2.452659 48 H 10.532420 10.049567 6.327493 8.897997 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747189 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4853916083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1626 725. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000711 -0.000002771 -0.000001780 2 9 0.000000453 -0.000002058 -0.000000245 3 9 -0.000000275 0.000001182 0.000000253 4 8 -0.000000238 0.000001376 0.000000635 5 7 -0.000000015 -0.000000623 0.000002612 6 7 -0.000000281 -0.000000416 -0.000001385 7 7 -0.000000071 0.000000477 0.000003334 8 7 -0.000000035 -0.000001192 0.000005056 9 7 -0.000000489 0.000002002 -0.000000486 10 6 -0.000000090 -0.000000023 0.000000020 11 6 0.000000156 -0.000000375 -0.000001429 12 6 0.000000209 -0.000001405 0.000001235 13 6 -0.000000074 0.000000307 0.000000565 14 6 -0.000000144 0.000001045 -0.000002328 15 6 0.000000226 -0.000000705 -0.000001766 16 6 0.000000296 -0.000000542 -0.000000476 17 6 -0.000000325 0.000001723 0.000000505 18 6 0.000000655 -0.000000909 -0.000001208 19 6 -0.000000096 -0.000000463 -0.000000206 20 6 -0.000000336 0.000002044 0.000000451 21 6 -0.000000158 -0.000001266 0.000003553 22 6 0.000000374 -0.000002482 -0.000001862 23 6 -0.000000160 0.000000834 0.000000669 24 6 0.000000093 -0.000000412 -0.000001271 25 6 -0.000000026 0.000000054 0.000004484 26 6 0.000000150 -0.000001148 -0.000001594 27 6 -0.000000154 0.000000958 -0.000000719 28 6 0.000000180 -0.000000467 -0.000001501 29 6 -0.000000302 0.000001673 -0.000000707 30 6 -0.000000216 0.000000796 -0.000000737 31 6 0.000000032 0.000001692 -0.000000903 32 1 0.000000258 -0.000001190 -0.000001716 33 1 0.000000218 -0.000001243 0.000001224 34 1 0.000000372 -0.000002088 0.000000938 35 1 -0.000000259 0.000001745 -0.000002148 36 1 -0.000000166 0.000001353 -0.000002426 37 1 0.000000047 0.000000583 -0.000003579 38 1 -0.000000342 0.000001416 0.000001530 39 1 -0.000000537 0.000002586 0.000000663 40 1 0.000000298 -0.000001290 -0.000000231 41 1 -0.000000584 0.000003083 0.000000773 42 1 0.000000424 -0.000002625 0.000003188 43 1 0.000000665 -0.000003321 -0.000001990 44 1 -0.000000437 0.000001095 0.000005471 45 1 0.000000514 -0.000002202 -0.000001977 46 1 -0.000000305 0.000001577 -0.000000629 47 1 0.000000272 -0.000001092 -0.000001617 48 1 -0.000000489 0.000002710 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005471 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000068 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 9.09D-12 DEPred=-2.74D-11 R=-3.32D-01 Trust test=-3.32D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-6.62198933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50401 0.49599 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 0.00000 -0.00000 2.94720 R17 2.92119 0.00000 -0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 -0.00000 0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 0.00000 0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 0.00000 -0.00000 2.64436 R41 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 0.00000 -0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R50 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R51 2.70957 0.00000 0.00000 -0.00000 0.00000 2.70957 A1 1.56096 0.00000 -0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 -0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 -0.00000 0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 0.00000 -0.00000 0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 -0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 -0.00000 -0.00000 0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 -0.00000 0.00000 0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 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0.00000 2.10835 A73 2.07450 0.00000 -0.00000 0.00000 -0.00000 2.07450 A74 2.10033 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A75 2.09045 0.00000 0.00000 -0.00000 0.00000 2.09045 A76 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A77 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A78 2.09070 -0.00000 0.00000 -0.00000 0.00000 2.09070 A79 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A80 2.09274 0.00000 -0.00000 0.00000 0.00000 2.09274 A81 2.09363 -0.00000 -0.00000 0.00000 -0.00000 2.09363 A82 2.09396 0.00000 0.00000 -0.00000 0.00000 2.09396 A83 2.09560 0.00000 0.00000 -0.00000 0.00000 2.09560 A84 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 A85 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D1 0.00652 0.00000 0.00000 -0.00000 0.00000 0.00652 D2 3.12155 0.00000 0.00000 -0.00000 -0.00000 3.12155 D3 -0.00447 -0.00000 -0.00000 0.00000 0.00000 -0.00447 D4 3.13165 0.00000 0.00000 0.00000 0.00000 3.13166 D5 -2.81277 -0.00000 -0.00000 -0.00000 -0.00000 -2.81277 D6 -0.73142 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0.00449 0.00000 0.00000 -0.00000 -0.00000 0.00449 D25 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D26 0.00675 -0.00000 -0.00000 0.00000 0.00000 0.00675 D27 -3.14058 0.00000 0.00000 -0.00000 -0.00000 -3.14058 D28 -0.00711 -0.00000 -0.00000 0.00000 -0.00000 -0.00711 D29 3.13782 0.00000 0.00000 0.00000 0.00000 3.13782 D30 -0.91077 -0.00000 -0.00000 -0.00001 -0.00001 -0.91078 D31 1.25732 -0.00000 0.00000 -0.00001 -0.00001 1.25731 D32 -2.97767 -0.00000 0.00000 -0.00001 -0.00001 -2.97768 D33 -2.98015 -0.00000 -0.00000 -0.00001 -0.00001 -2.98016 D34 -0.81207 -0.00000 0.00000 -0.00001 -0.00001 -0.81208 D35 1.23613 -0.00000 0.00000 -0.00001 -0.00001 1.23613 D36 1.18264 -0.00000 0.00000 -0.00001 -0.00001 1.18263 D37 -2.93246 -0.00000 0.00000 -0.00001 -0.00001 -2.93247 D38 -0.88426 -0.00000 0.00000 -0.00001 -0.00001 -0.88427 D39 1.16944 -0.00000 -0.00000 0.00000 0.00000 1.16944 D40 -0.91659 -0.00000 -0.00000 0.00000 0.00000 -0.91659 D41 -3.01852 -0.00000 -0.00000 0.00000 0.00000 -3.01852 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0.00066 D114 -3.13974 -0.00000 -0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 -0.00000 0.00000 0.00000 3.14047 D116 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 0.00000 0.00000 -0.00000 0.00000 3.13728 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.201417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743823 2.565060 2 9 0 -3.543918 -1.092397 1.743303 3 9 0 -7.012259 -1.094045 -1.394667 4 8 0 -0.864936 0.257846 -1.278698 5 7 0 -2.114348 2.041049 0.697290 6 7 0 1.541058 -1.028287 0.241955 7 7 0 -1.823953 2.732786 -0.429191 8 7 0 -3.466238 3.759418 0.714508 9 7 0 8.629820 0.991765 -1.645819 10 6 0 -1.554006 -0.222498 -0.148053 11 6 0 -0.891252 -1.574423 0.258622 12 6 0 -1.417111 0.803479 1.000083 13 6 0 -3.033842 -0.459022 -0.479765 14 6 0 -0.807062 -2.534081 -0.932219 15 6 0 0.474439 -1.399996 0.874063 16 6 0 -3.958615 -0.880210 0.471239 17 6 0 -3.520148 -0.263883 -1.771323 18 6 0 2.646802 -0.984810 1.067092 19 6 0 -5.295198 -1.101247 0.199438 20 6 0 -4.854829 -0.472596 -2.096985 21 6 0 -3.095996 2.667817 1.360361 22 6 0 2.403127 -1.339565 2.362625 23 6 0 -5.719285 -0.887638 -1.100522 24 6 0 3.942759 -0.568978 0.499843 25 6 0 -2.662317 3.750480 -0.374487 26 6 0 5.123733 -0.629063 1.248058 27 6 0 4.000780 -0.101288 -0.816967 28 6 0 6.329849 -0.228286 0.701880 29 6 0 5.202492 0.301130 -1.373916 30 6 0 6.374312 0.240220 -0.615021 31 6 0 7.622256 0.655930 -1.185744 32 1 0 -1.536905 -2.014344 1.022439 33 1 0 -0.359607 1.030086 1.143016 34 1 0 -1.830301 0.414691 1.928994 35 1 0 -0.148688 -2.126418 -1.698770 36 1 0 -1.794587 -2.698512 -1.367353 37 1 0 -0.410361 -3.498493 -0.607894 38 1 0 -1.055020 1.212129 -1.357842 39 1 0 -2.820807 0.053049 -2.534422 40 1 0 -5.976133 -1.427368 0.974972 41 1 0 -5.224460 -0.319168 -3.103423 42 1 0 -3.498477 2.302275 2.294203 43 1 0 3.089271 -1.380410 3.194718 44 1 0 -2.688814 4.508224 -1.144526 45 1 0 5.108261 -0.998495 2.266818 46 1 0 3.087400 -0.056881 -1.396444 47 1 0 7.239423 -0.279207 1.288910 48 1 0 5.237989 0.663875 -2.394659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417489 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623902 4.258238 6.295287 0.000000 5 N 5.099301 3.599487 6.180180 2.940301 0.000000 6 N 2.557119 5.302371 8.708736 3.123352 4.794805 7 N 5.967991 4.723351 6.518842 2.786881 1.353436 8 N 7.173850 4.960299 6.370164 4.795899 2.186479 9 N 9.346070 12.807411 15.782532 9.530152 11.046642 10 C 3.869293 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077867 6.358526 2.391914 3.841879 12 C 3.690878 2.944493 6.375038 2.407375 1.452379 13 C 5.021825 2.367145 4.131357 2.419988 2.912264 14 C 3.907879 4.089897 6.386864 2.813939 5.029524 15 C 1.747039 4.122790 7.828882 3.029314 4.309740 16 C 5.222601 1.354674 3.584979 3.732063 3.462105 17 C 6.261435 3.611038 3.609139 2.750459 3.658283 18 C 2.535371 6.228471 9.968433 4.402184 5.653418 19 C 6.520804 2.334647 2.342973 4.864077 4.498854 20 C 7.398280 4.104930 2.352436 4.137920 4.651518 21 C 5.973676 3.806112 6.089244 4.213101 1.340199 22 C 1.716439 5.984313 10.140366 5.146959 5.882982 23 C 7.482399 3.586292 1.341979 4.990850 4.980453 24 C 3.982001 7.607266 11.130018 5.192377 6.598468 25 C 7.103084 5.358705 6.590310 4.030715 2.090724 26 C 4.704289 8.694143 12.429099 6.560127 7.734512 27 C 4.972037 8.028683 11.072775 4.900752 6.654125 28 C 6.077263 9.966070 13.533548 7.478232 8.743819 29 C 6.288568 9.389284 12.294189 6.068329 7.800857 30 C 6.761108 10.281481 13.475474 7.269628 8.776246 31 C 8.190991 11.675591 14.740254 8.497032 10.013283 32 H 2.769560 2.323302 6.055481 3.302971 4.109182 33 H 3.307874 3.873644 7.430312 2.591603 2.073604 34 H 3.421667 2.289603 6.338430 3.353478 2.059810 35 H 4.373720 4.944153 6.947437 2.524715 5.193525 36 H 4.778756 3.913559 5.458861 3.100348 5.179617 37 H 3.806138 4.597456 7.070039 3.842746 5.940842 38 H 5.232129 4.595928 6.388152 0.976243 2.456186 39 H 6.478030 4.487078 4.492565 2.333284 3.859428 40 H 6.916148 2.572587 2.607653 5.834664 5.198116 41 H 8.356033 5.187761 2.591623 4.761094 5.448747 42 H 5.871193 3.439383 6.122860 4.886803 2.129362 43 H 2.452215 6.796231 11.098891 6.191210 6.709783 44 H 8.040896 6.359066 7.080971 4.627120 3.131971 45 H 4.434234 8.668512 12.661857 7.058907 7.991767 46 H 4.900546 7.409770 10.152774 3.966595 5.986921 47 H 6.776525 10.823503 14.525013 8.518314 9.655395 48 H 7.110703 9.865552 12.416073 6.217389 8.094049 6 7 8 9 10 6 N 0.000000 7 N 5.091111 0.000000 8 N 6.943949 2.249249 0.000000 9 N 7.608867 10.667366 12.631138 0.000000 10 C 3.221928 2.980875 4.500700 10.364750 0.000000 11 C 2.492925 4.460389 5.940391 10.043059 1.559592 12 C 3.561023 2.435276 3.608053 10.391201 1.545828 13 C 4.666331 3.413800 4.405507 11.811243 1.534891 14 C 3.026511 5.387671 7.027877 10.099285 2.552696 15 C 1.294373 4.905198 6.494147 8.864567 2.558478 16 C 5.506441 4.292004 4.672019 12.901740 2.568706 17 C 5.500309 3.695730 4.729610 12.215322 2.549986 18 C 1.380366 6.003918 7.746049 6.860265 4.438973 19 C 6.836777 5.210041 5.218856 14.201824 3.858688 20 C 6.832774 4.716166 5.267127 13.571427 3.841395 21 C 6.034425 2.196545 1.321286 12.220517 3.606518 22 C 2.310259 6.499729 7.947664 7.763660 4.817701 23 C 7.384755 5.360203 5.474093 14.481931 4.324253 24 C 2.458789 6.709673 8.583375 5.385937 5.545651 25 C 6.394136 1.319677 1.353617 11.693551 4.130881 26 C 3.742618 7.898451 9.660799 4.826412 6.834224 27 C 2.833880 6.489211 8.544403 4.828019 5.596229 28 C 4.876890 8.748243 10.576637 3.505721 7.929539 29 C 4.217166 7.495090 9.563898 3.506777 6.886739 30 C 5.069898 8.570821 10.535123 2.591270 7.955526 31 C 6.469613 9.701369 11.670359 1.157428 9.276433 32 H 3.324954 4.972411 6.095365 10.932455 2.140340 33 H 2.943015 2.741410 4.157406 9.412166 2.159262 34 H 4.036626 3.306757 3.916435 11.069166 2.190085 35 H 2.797775 5.294356 7.174476 9.316012 2.829231 36 H 4.062764 5.511806 6.988091 11.061824 2.770418 37 H 3.260704 6.392106 7.985261 10.147146 3.500217 38 H 3.783971 1.940631 4.073977 9.691626 1.941836 39 H 5.282369 3.550592 4.970844 11.523353 2.715781 40 H 7.563381 6.043108 5.768030 15.035112 4.718909 41 H 7.580675 5.294279 5.856860 13.992291 4.713363 42 H 6.379755 3.225871 2.149358 12.819391 4.014980 43 H 3.352576 7.361445 8.691603 7.730181 5.837371 44 H 7.104020 2.100444 2.149675 11.862894 4.965932 45 H 4.101939 8.321449 9.928214 5.627721 7.128785 46 H 2.453397 5.730550 7.872129 5.646261 4.809215 47 H 5.841969 9.704059 11.456509 3.487292 8.910245 48 H 4.845869 7.616724 9.747454 3.488952 7.208612 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077195 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391766 3.825868 4.481563 17 C 3.570614 3.639054 1.393805 3.635757 4.923976 18 C 3.676832 4.440479 5.910916 4.280965 2.220089 19 C 4.429688 4.394153 2.446938 4.845310 5.816622 20 C 4.740553 4.799802 2.435483 4.689436 6.171571 21 C 4.906254 2.534603 3.628643 6.128204 5.434298 22 C 3.915983 4.587306 6.197997 4.752703 2.437069 23 C 5.062494 5.077512 2.789383 5.183535 6.521022 24 C 4.943357 5.555365 7.045898 5.336032 3.586067 25 C 5.647308 3.482068 4.227176 6.576377 6.158370 26 C 6.168690 6.700470 8.340282 6.599775 4.727593 27 C 5.221015 5.785656 7.051778 5.389537 4.120838 28 C 7.358864 7.821052 9.440775 7.676098 5.973975 29 C 6.581534 7.050345 8.319526 6.659448 5.504699 30 C 7.539536 7.976972 9.435072 7.705161 6.302077 31 C 8.918548 9.301062 10.737501 9.016310 7.717572 32 H 1.092618 2.820457 2.629917 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148506 2.583267 34 H 2.761980 1.088466 2.830901 4.234243 3.117338 35 H 2.165059 4.180550 3.548280 1.089608 2.745076 36 H 2.173335 4.243958 2.709036 1.091597 3.443628 37 H 2.164290 4.701712 4.017145 1.092084 2.717123 38 H 3.225623 2.420312 2.734867 3.778455 3.760830 39 H 3.764697 3.876368 2.128195 3.649036 4.958604 40 H 5.137197 5.075627 3.422139 5.619740 6.451419 41 H 5.626340 5.709204 3.420811 5.397534 7.033210 42 H 5.096077 2.872842 3.941516 6.406548 5.613169 43 H 4.950037 5.467474 7.200228 5.791716 3.496165 44 H 6.496048 4.465614 5.023393 7.292470 6.999138 45 H 6.352851 6.887104 8.609796 6.898037 4.855232 46 H 4.568572 5.174377 6.202549 4.638842 3.713047 47 H 8.297407 8.728757 10.425954 8.646606 6.869736 48 H 7.043968 7.472223 8.564514 6.993447 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633061 6.826976 0.000000 19 C 1.381734 2.781346 7.990103 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758077 4.310709 6.812299 4.515537 4.990884 22 C 6.652827 7.302862 1.365150 8.000024 8.562574 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907553 7.806808 1.474515 9.258154 9.173350 25 C 4.882512 4.336142 7.258641 5.549838 5.060482 26 C 9.118967 9.163334 2.508883 10.482208 10.525468 27 C 8.100503 7.582980 2.482650 9.404691 8.955340 28 C 10.311677 10.155808 3.777638 11.668601 11.532144 29 C 9.419449 8.749949 3.760813 10.707175 10.112921 30 C 10.450105 9.974542 4.269021 11.774564 11.348917 31 C 11.799232 11.195629 5.702845 13.109807 12.561113 32 H 2.730340 3.847398 4.308751 3.954219 4.807953 33 H 4.129572 4.489626 3.619954 5.458294 5.741313 34 H 2.886440 4.124122 4.769269 4.158719 5.113076 35 H 4.558235 3.852407 4.094878 5.580388 5.004144 36 H 3.371892 3.011340 5.346890 4.154560 3.853847 37 H 4.539828 4.635412 4.297722 5.500928 5.579134 38 H 4.019238 2.902831 4.940681 5.075031 4.221750 39 H 3.346577 1.082517 6.628937 3.863807 2.145902 40 H 2.150235 3.863638 8.634775 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696368 4.807716 7.076382 4.381804 5.368625 43 H 7.572333 8.342218 2.208862 8.907803 9.588272 44 H 5.767001 4.884362 7.970789 6.329742 5.514287 45 H 9.243718 9.554877 2.738305 10.607384 10.889560 46 H 7.335695 6.621409 2.669118 8.596830 7.983894 47 H 11.243924 11.186314 4.651801 12.608705 12.560757 48 H 9.755772 8.829170 4.627757 10.990589 10.160962 21 22 23 24 25 21 C 0.000000 22 C 6.877790 0.000000 23 C 5.057554 8.841448 0.000000 24 C 7.794961 2.536578 9.798868 0.000000 25 C 2.090439 7.684989 5.602171 7.940352 0.000000 26 C 8.856974 3.024693 11.097465 1.399334 9.079406 27 C 7.922937 3.767709 9.755943 1.398602 7.709006 28 C 9.882691 4.405924 12.201027 2.419729 9.891825 29 C 9.052203 4.948743 10.989683 2.419708 8.645929 30 C 9.974071 5.208877 12.155775 2.794668 9.697445 31 C 11.198718 6.619081 13.430808 4.228510 10.770646 32 H 4.946472 4.216074 4.823768 5.691126 6.037478 33 H 3.196440 3.838671 6.118601 4.634764 3.873736 34 H 2.646111 4.602974 5.098845 6.028126 4.138328 35 H 6.405434 4.860640 5.737946 4.898924 6.527632 36 H 6.158861 5.777567 4.330556 6.398319 6.582418 37 H 7.007856 4.626085 5.936659 5.362722 7.594300 38 H 3.697734 5.684346 5.121582 5.621488 3.161268 39 H 4.699156 7.294514 3.367809 7.439053 4.285024 40 H 5.021379 8.493838 2.159851 9.967296 6.293848 41 H 5.777353 9.439225 2.140006 9.853113 5.529349 42 H 1.080589 6.935172 5.160591 8.175317 3.149344 43 H 7.616465 1.079278 9.812368 2.940955 8.493881 44 H 3.134861 8.510264 6.188782 8.512326 1.080665 45 H 9.031797 2.728234 11.339622 2.159880 9.482148 46 H 7.297831 4.030398 8.850731 2.142379 6.971344 47 H 10.747602 5.066259 13.191198 3.402145 10.818952 48 H 9.357952 5.889139 11.141986 3.402306 8.719120 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806909 6.140778 8.073326 7.518205 8.387591 33 H 5.729819 4.912690 6.821065 6.148436 7.004302 34 H 7.064820 6.465914 8.276913 7.770604 8.591748 35 H 6.222884 4.700725 7.165017 5.885035 7.023177 36 H 7.680244 6.374541 8.740150 7.612950 8.713958 37 H 6.504181 5.571613 7.605274 6.821146 7.746600 38 H 6.953970 5.251545 7.800868 6.323498 7.529367 39 H 8.825426 7.036158 9.710166 8.110588 9.395177 40 H 11.131886 10.222931 12.367278 11.552776 12.563535 41 H 11.230161 9.506861 12.165141 10.587600 11.875882 42 H 9.166769 8.467311 10.273034 9.652281 10.497029 43 H 2.914282 4.308204 4.247703 5.307136 5.285078 44 H 9.651532 8.130533 10.352779 8.945668 10.031774 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323056 3.266362 0.000000 34 H 9.955432 2.609240 1.777474 0.000000 35 H 8.269960 3.056907 4.252499 4.737692 0.000000 36 H 9.998110 2.499118 4.718428 4.534226 1.773728 37 H 9.061792 2.475840 4.855542 4.874940 1.772307 38 H 8.696787 4.038326 2.602120 3.469907 3.476142 39 H 10.547036 4.309731 4.531628 4.586280 3.548043 40 H 13.925696 4.478117 6.132917 4.635866 6.449548 41 H 13.025606 5.787437 6.596933 6.114252 5.568003 42 H 11.768227 4.909007 3.577177 2.545420 6.839461 43 H 6.624431 5.149968 4.681318 5.387638 5.914992 44 H 11.007272 6.968968 4.770272 5.190431 7.125861 45 H 4.580118 6.836568 5.939332 7.089067 6.680840 46 H 4.595369 5.573764 4.417263 5.955225 3.853135 47 H 2.673005 8.950176 7.712380 9.118723 8.180624 48 H 2.673250 8.046652 6.631918 8.289559 6.106250 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979969 4.813311 0.000000 39 H 3.160105 4.704807 2.417811 0.000000 40 H 4.958590 6.145961 6.051968 4.946065 0.000000 41 H 4.520978 6.285803 4.772436 2.497970 4.292602 42 H 6.427916 7.183838 4.527287 5.369718 4.667910 43 H 6.811898 5.585119 6.679986 8.355051 9.333328 44 H 7.265420 8.341872 3.684973 4.668812 7.108445 45 H 7.984146 6.705904 7.484054 9.328868 11.167658 46 H 5.550933 4.969993 4.332611 6.017806 9.468340 47 H 9.722248 8.513569 8.833299 10.767381 13.269052 48 H 7.862451 7.240282 6.401370 8.083121 11.894715 41 42 43 44 45 41 H 0.000000 42 H 6.243825 0.000000 43 H 10.483842 7.600758 0.000000 44 H 5.794004 4.164927 9.321551 0.000000 45 H 11.664738 9.218013 2.254591 10.136844 0.000000 46 H 8.489380 7.909504 4.778128 7.366701 4.288358 47 H 13.215240 11.089507 4.697714 11.287648 2.452658 48 H 10.532405 10.049657 6.327497 8.898093 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747193 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4849230004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2895 1269. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000507 -0.000002743 -0.000002001 2 9 0.000000403 -0.000001983 -0.000000453 3 9 -0.000000230 0.000001179 0.000000340 4 8 -0.000000233 0.000001327 0.000000497 5 7 0.000000063 -0.000001042 0.000002617 6 7 0.000000236 -0.000000150 -0.000001214 7 7 -0.000000227 0.000000298 0.000003452 8 7 0.000000043 -0.000000725 0.000004622 9 7 -0.000000307 0.000002118 -0.000000588 10 6 0.000000012 0.000000133 0.000000230 11 6 0.000000110 -0.000000270 -0.000001344 12 6 0.000000136 -0.000001019 0.000001205 13 6 -0.000000094 0.000000401 0.000000088 14 6 -0.000000047 0.000000888 -0.000002476 15 6 0.000000262 -0.000001028 -0.000001421 16 6 0.000000112 -0.000000760 0.000000205 17 6 -0.000000406 0.000001740 0.000000450 18 6 0.000000106 -0.000001129 -0.000001605 19 6 0.000000109 -0.000000441 0.000000022 20 6 -0.000000402 0.000002008 0.000000602 21 6 0.000000375 -0.000001723 0.000003550 22 6 0.000000590 -0.000002378 -0.000001825 23 6 -0.000000169 0.000000964 0.000000091 24 6 0.000000089 -0.000000401 -0.000001334 25 6 -0.000000375 0.000000335 0.000004676 26 6 0.000000318 -0.000001162 -0.000001593 27 6 -0.000000168 0.000001043 -0.000000809 28 6 0.000000155 -0.000000556 -0.000001330 29 6 -0.000000335 0.000001653 -0.000000598 30 6 -0.000000118 0.000000917 -0.000000970 31 6 -0.000000332 0.000001498 -0.000000686 32 1 0.000000258 -0.000001165 -0.000001756 33 1 0.000000149 -0.000001257 0.000001282 34 1 0.000000344 -0.000002206 0.000000899 35 1 -0.000000246 0.000001799 -0.000002145 36 1 -0.000000171 0.000001361 -0.000002429 37 1 0.000000013 0.000000619 -0.000003542 38 1 -0.000000290 0.000001375 0.000001609 39 1 -0.000000507 0.000002541 0.000000745 40 1 0.000000235 -0.000001305 -0.000000232 41 1 -0.000000601 0.000003067 0.000000819 42 1 0.000000311 -0.000002622 0.000003319 43 1 0.000000712 -0.000003280 -0.000001970 44 1 -0.000000393 0.000001074 0.000005417 45 1 0.000000482 -0.000002256 -0.000001987 46 1 -0.000000242 0.000001612 -0.000000541 47 1 0.000000267 -0.000001124 -0.000001658 48 1 -0.000000503 0.000002770 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005417 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000048 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -4.00D-11 DEPred=-2.20D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.76062141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47877 0.52123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 -0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 -0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 -0.00000 0.00000 2.84986 R21 2.06475 0.00000 -0.00000 0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 0.00000 2.63006 R25 2.63391 0.00000 -0.00000 0.00000 -0.00000 2.63391 R26 2.05906 0.00000 -0.00000 0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R29 2.61110 0.00000 -0.00000 0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 -0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 -0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 -0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 0.00000 -0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 0.00000 -0.00000 2.61415 R44 2.04806 0.00000 -0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 -0.00000 0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 -0.00000 0.00000 2.04820 R51 2.70957 -0.00000 -0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 0.00000 1.56096 A2 1.87882 0.00000 -0.00000 0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 0.00000 2.10136 A4 1.90702 -0.00000 -0.00000 0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 -0.00000 0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 -0.00000 0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 0.00000 1.79402 A9 1.87239 -0.00000 -0.00000 0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 -0.00000 0.00000 1.90344 A11 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 -0.00000 -0.00000 0.00000 -0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 -0.00000 0.00000 1.85479 A18 1.91768 -0.00000 -0.00000 0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 -0.00000 -0.00000 0.00000 -0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 0.00000 1.94785 A22 1.89197 0.00000 0.00000 -0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 0.00000 0.00000 -0.00000 0.00000 1.89761 A25 1.94247 0.00000 -0.00000 0.00000 -0.00000 1.94246 A26 1.90748 -0.00000 -0.00000 0.00000 0.00000 1.90748 A27 2.14074 -0.00000 -0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 0.00000 0.00000 -0.00000 0.00000 2.03054 A30 1.92384 -0.00000 -0.00000 0.00000 -0.00000 1.92384 A31 1.93324 0.00000 -0.00000 0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 -0.00000 0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89635 0.00000 0.00000 -0.00000 0.00000 1.89635 A35 1.89018 0.00000 0.00000 -0.00000 0.00000 1.89018 A36 1.98286 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.302751D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747300 -1.743832 2.565059 2 9 0 -3.543915 -1.092395 1.743306 3 9 0 -7.012264 -1.094043 -1.394654 4 8 0 -0.864938 0.257836 -1.278705 5 7 0 -2.114341 2.041049 0.697280 6 7 0 1.541055 -1.028290 0.241955 7 7 0 -1.823948 2.732779 -0.429206 8 7 0 -3.466216 3.759428 0.714501 9 7 0 8.629813 0.991786 -1.645808 10 6 0 -1.554006 -0.222503 -0.148057 11 6 0 -0.891254 -1.574428 0.258620 12 6 0 -1.417107 0.803477 1.000075 13 6 0 -3.033843 -0.459025 -0.479765 14 6 0 -0.807065 -2.534088 -0.932219 15 6 0 0.474437 -1.400001 0.874062 16 6 0 -3.958614 -0.880209 0.471243 17 6 0 -3.520152 -0.263888 -1.771322 18 6 0 2.646799 -0.984814 1.067092 19 6 0 -5.295199 -1.101245 0.199446 20 6 0 -4.854834 -0.472599 -2.096980 21 6 0 -3.095978 2.667827 1.360356 22 6 0 2.403125 -1.339571 2.362624 23 6 0 -5.719289 -0.887638 -1.100514 24 6 0 3.942756 -0.568977 0.499845 25 6 0 -2.662304 3.750479 -0.374500 26 6 0 5.123732 -0.629078 1.248055 27 6 0 4.000774 -0.101268 -0.816958 28 6 0 6.329848 -0.228296 0.701879 29 6 0 5.202484 0.301155 -1.373905 30 6 0 6.374307 0.240231 -0.615014 31 6 0 7.622251 0.655946 -1.185735 32 1 0 -1.536908 -2.014347 1.022438 33 1 0 -0.359603 1.030081 1.143007 34 1 0 -1.830298 0.414692 1.928987 35 1 0 -0.148689 -2.126427 -1.698769 36 1 0 -1.794590 -2.698517 -1.367354 37 1 0 -0.410366 -3.498500 -0.607891 38 1 0 -1.055020 1.212119 -1.357851 39 1 0 -2.820813 0.053041 -2.534423 40 1 0 -5.976132 -1.427363 0.974982 41 1 0 -5.224468 -0.319173 -3.103418 42 1 0 -3.498455 2.302293 2.294202 43 1 0 3.089268 -1.380416 3.194718 44 1 0 -2.688801 4.508219 -1.144542 45 1 0 5.108262 -0.998527 2.266809 46 1 0 3.087391 -0.056849 -1.396432 47 1 0 7.239424 -0.279229 1.288905 48 1 0 5.237980 0.663917 -2.394642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417485 0.000000 3 F 8.735696 4.677205 0.000000 4 O 4.623905 4.258238 6.295288 0.000000 5 N 5.099305 3.599489 6.180181 2.940301 0.000000 6 N 2.557119 5.302366 8.708737 3.123352 4.794798 7 N 5.967996 4.723351 6.518840 2.786878 1.353436 8 N 7.173852 4.960309 6.370178 4.795901 2.186479 9 N 9.346070 12.807403 15.782533 9.530149 11.046622 10 C 3.869295 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077865 6.358526 2.391914 3.841879 12 C 3.690882 2.944492 6.375037 2.407375 1.452379 13 C 5.021825 2.367145 4.131357 2.419989 2.912265 14 C 3.907877 4.089897 6.386868 2.813938 5.029524 15 C 1.747038 4.122786 7.828882 3.029316 4.309739 16 C 5.222599 1.354674 3.584979 3.732064 3.462107 17 C 6.261436 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228465 9.968432 4.402185 5.653411 19 C 6.520800 2.334647 2.342973 4.864077 4.498856 20 C 7.398280 4.104930 2.352436 4.137921 4.651518 21 C 5.973678 3.806123 6.089256 4.213103 1.340199 22 C 1.716439 5.984307 10.140364 5.146962 5.882980 23 C 7.482397 3.586292 1.341979 4.990851 4.980454 24 C 3.982001 7.607260 11.130018 5.192377 6.598457 25 C 7.103088 5.358710 6.590315 4.030715 2.090724 26 C 4.704288 8.694138 12.429099 6.560129 7.734509 27 C 4.972036 8.028674 11.072775 4.900746 6.654101 28 C 6.077263 9.966064 13.533548 7.478233 8.743813 29 C 6.288567 9.389275 12.294190 6.068323 7.800831 30 C 6.761108 10.281473 13.475475 7.269626 8.776230 31 C 8.190991 11.675583 14.740256 8.497029 10.013265 32 H 2.769560 2.323300 6.055479 3.302971 4.109183 33 H 3.307878 3.873642 7.430312 2.591605 2.073604 34 H 3.421670 2.289601 6.338427 3.353478 2.059810 35 H 4.373717 4.944154 6.947444 2.524714 5.193524 36 H 4.778755 3.913562 5.458866 3.100345 5.179618 37 H 3.806135 4.597456 7.070041 3.842745 5.940842 38 H 5.232134 4.595929 6.388153 0.976243 2.456186 39 H 6.478032 4.487078 4.492565 2.333285 3.859427 40 H 6.916143 2.572587 2.607652 5.834665 5.198118 41 H 8.356033 5.187761 2.591623 4.761095 5.448746 42 H 5.871194 3.439398 6.122876 4.886807 2.129362 43 H 2.452215 6.796225 11.098888 6.191213 6.709781 44 H 8.040900 6.359070 7.080977 4.627120 3.131971 45 H 4.434233 8.668508 12.661857 7.058912 7.991773 46 H 4.900545 7.409759 10.152774 3.966584 5.986887 47 H 6.776525 10.823498 14.525014 8.518317 9.655393 48 H 7.110702 9.865542 12.416073 6.217380 8.094016 6 7 8 9 10 6 N 0.000000 7 N 5.091105 0.000000 8 N 6.943941 2.249248 0.000000 9 N 7.608867 10.667348 12.631106 0.000000 10 C 3.221926 2.980873 4.500703 10.364745 0.000000 11 C 2.492925 4.460387 5.940394 10.043059 1.559592 12 C 3.561017 2.435276 3.608054 10.391187 1.545828 13 C 4.666330 3.413798 4.405515 11.811240 1.534891 14 C 3.026513 5.387668 7.027882 10.099291 2.552696 15 C 1.294373 4.905197 6.494145 8.864567 2.558478 16 C 5.506438 4.292003 4.672030 12.901736 2.568706 17 C 5.500310 3.695727 4.729619 12.215324 2.549987 18 C 1.380366 6.003914 7.746038 6.860265 4.438971 19 C 6.836776 5.210041 5.218870 14.201821 3.858688 20 C 6.832775 4.716163 5.267138 13.571430 3.841395 21 C 6.034417 2.196545 1.321286 12.220488 3.606522 22 C 2.310259 6.499730 7.947658 7.763660 4.817701 23 C 7.384755 5.360201 5.474106 14.481931 4.324253 24 C 2.458789 6.709665 8.583358 5.385937 5.545648 25 C 6.394129 1.319677 1.353617 11.693525 4.130882 26 C 3.742617 7.898452 9.660791 4.826412 6.834224 27 C 2.833881 6.489188 8.544371 4.828019 5.596222 28 C 4.876890 8.748240 10.576624 3.505721 7.929538 29 C 4.217167 7.495065 9.563862 3.506777 6.886732 30 C 5.069898 8.570806 10.535097 2.591270 7.955521 31 C 6.469613 9.701353 11.670330 1.157428 9.276429 32 H 3.324954 4.972410 6.095370 10.932456 2.140340 33 H 2.943007 2.741412 4.157403 9.412150 2.159262 34 H 4.036620 3.306757 3.916435 11.069152 2.190085 35 H 2.797776 5.294352 7.174479 9.316017 2.829231 36 H 4.062765 5.511802 6.988098 11.061829 2.770417 37 H 3.260708 6.392103 7.985266 10.147156 3.500217 38 H 3.783969 1.940628 4.073978 9.691618 1.941836 39 H 5.282372 3.550588 4.970851 11.523356 2.715781 40 H 7.563378 6.043108 5.768044 15.035108 4.718909 41 H 7.580678 5.294276 5.856871 13.992296 4.713364 42 H 6.379746 3.225871 2.149358 12.819360 4.014985 43 H 3.352576 7.361446 8.691596 7.730179 5.837371 44 H 7.104013 2.100444 2.149675 11.862867 4.965932 45 H 4.101937 8.321459 9.928216 5.627721 7.128787 46 H 2.453399 5.730515 7.872089 5.646261 4.809204 47 H 5.841969 9.704061 11.456501 3.487292 8.910246 48 H 4.845870 7.616689 9.747409 3.488952 7.208602 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904517 3.077197 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825870 4.481561 17 C 3.570614 3.639054 1.393805 3.635760 4.923977 18 C 3.676832 4.440474 5.910915 4.280966 2.220089 19 C 4.429688 4.394152 2.446938 4.845313 5.816620 20 C 4.740554 4.799802 2.435483 4.689440 6.171572 21 C 4.906257 2.534603 3.628651 6.128209 5.434297 22 C 3.915983 4.587304 6.197996 4.752702 2.437069 23 C 5.062494 5.077511 2.789383 5.183539 6.521021 24 C 4.943357 5.555357 7.045896 5.336034 3.586067 25 C 5.647309 3.482068 4.227179 6.576378 6.158369 26 C 6.168689 6.700469 8.340282 6.599773 4.727593 27 C 5.221016 5.785638 7.051774 5.389546 4.120838 28 C 7.358863 7.821047 9.440775 7.676098 5.973975 29 C 6.581535 7.050326 8.319522 6.659457 5.504700 30 C 7.539536 7.976960 9.435070 7.705165 6.302077 31 C 8.918548 9.301049 10.737499 9.016316 7.717572 32 H 1.092618 2.820458 2.629915 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148504 2.583265 34 H 2.761979 1.088466 2.830899 4.234243 3.117337 35 H 2.165059 4.180548 3.548283 1.089608 2.745075 36 H 2.173335 4.243958 2.709038 1.091597 3.443628 37 H 2.164290 4.701712 4.017146 1.092084 2.717123 38 H 3.225623 2.420312 2.734867 3.778454 3.760831 39 H 3.764698 3.876368 2.128195 3.649039 4.958607 40 H 5.137196 5.075627 3.422139 5.619743 6.451417 41 H 5.626341 5.709203 3.420811 5.397537 7.033211 42 H 5.096082 2.872842 3.941527 6.406556 5.613168 43 H 4.950037 5.467473 7.200228 5.791716 3.496165 44 H 6.496048 4.465614 5.023395 7.292470 6.999137 45 H 6.352849 6.887109 8.609798 6.898030 4.855230 46 H 4.568574 5.174351 6.202542 4.638857 3.713048 47 H 8.297406 8.728756 10.425954 8.646604 6.869735 48 H 7.043969 7.472199 8.564508 6.993460 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633058 6.826977 0.000000 19 C 1.381734 2.781346 7.990100 0.000000 20 C 2.750477 1.389601 8.157709 2.421299 0.000000 21 C 3.758088 4.310717 6.812289 4.515549 4.990894 22 C 6.652823 7.302863 1.365150 8.000021 8.562575 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907549 7.806809 1.474515 9.258151 9.173352 25 C 4.882517 4.336145 7.258634 5.549844 5.060486 26 C 9.118964 9.163336 2.508883 10.482206 10.525471 27 C 8.100498 7.582980 2.482649 9.404687 8.955341 28 C 10.311675 10.155811 3.777638 11.668599 11.532147 29 C 9.419444 8.749949 3.760813 10.707171 10.112922 30 C 10.450101 9.974543 4.269020 11.774561 11.348920 31 C 11.799228 11.195631 5.702845 13.109804 12.561116 32 H 2.730338 3.847396 4.308751 3.954216 4.807951 33 H 4.129571 4.489626 3.619947 5.458293 5.741313 34 H 2.886437 4.124120 4.769264 4.158716 5.113074 35 H 4.558239 3.852412 4.094878 5.580393 5.004151 36 H 3.371896 3.011341 5.346891 4.154565 3.853851 37 H 4.539829 4.635414 4.297725 5.500930 5.579136 38 H 4.019239 2.902832 4.940681 5.075032 4.221751 39 H 3.346577 1.082517 6.628940 3.863807 2.145902 40 H 2.150235 3.863638 8.634771 1.082349 3.406734 41 H 3.833451 2.163846 8.932697 3.394930 1.083091 42 H 3.696383 4.807727 7.076370 4.381822 5.368638 43 H 7.572329 8.342219 2.208862 8.907799 9.588272 44 H 5.767005 4.884363 7.970783 6.329747 5.514290 45 H 9.243717 9.554880 2.738304 10.607382 10.889562 46 H 7.335688 6.621408 2.669118 8.596826 7.983894 47 H 11.243923 11.186317 4.651801 12.608703 12.560760 48 H 9.755765 8.829169 4.627757 10.990584 10.160963 21 22 23 24 25 21 C 0.000000 22 C 6.877784 0.000000 23 C 5.057566 8.841447 0.000000 24 C 7.794945 2.536578 9.798868 0.000000 25 C 2.090439 7.684987 5.602177 7.940340 0.000000 26 C 8.856965 3.024693 11.097465 1.399334 9.079403 27 C 7.922908 3.767708 9.755942 1.398602 7.708977 28 C 9.882678 4.405923 12.201027 2.419729 9.891817 29 C 9.052171 4.948742 10.989682 2.419708 8.645897 30 C 9.974047 5.208877 12.155775 2.794668 9.697424 31 C 11.198691 6.619080 13.430808 4.228510 10.770622 32 H 4.946478 4.216074 4.823765 5.691126 6.037480 33 H 3.196436 3.838669 6.118601 4.634753 3.873736 34 H 2.646111 4.602972 5.098842 6.028118 4.138328 35 H 6.405438 4.860639 5.737952 4.898926 6.527632 36 H 6.158869 5.777567 4.330561 6.398321 6.582419 37 H 7.007860 4.626086 5.936661 5.362728 7.594300 38 H 3.697735 5.684349 5.121583 5.621485 3.161267 39 H 4.699162 7.294517 3.367809 7.439056 4.285025 40 H 5.021392 8.493833 2.159851 9.967292 6.293855 41 H 5.777362 9.439227 2.140006 9.853116 5.529352 42 H 1.080589 6.935163 5.160607 8.175300 3.149344 43 H 7.616458 1.079278 9.812366 2.940955 8.493879 44 H 3.134861 8.510263 6.188786 8.512314 1.080665 45 H 9.031798 2.728234 11.339622 2.159880 9.482156 46 H 7.297794 4.030397 8.850729 2.142379 6.971305 47 H 10.747594 5.066259 13.191199 3.402145 10.818950 48 H 9.357912 5.889138 11.141985 3.402306 8.719078 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806908 6.140779 8.073325 7.518206 8.387592 33 H 5.729817 4.912667 6.821060 6.148414 7.004288 34 H 7.064819 6.465898 8.276908 7.770587 8.591736 35 H 6.222881 4.700734 7.165016 5.885045 7.023181 36 H 7.680242 6.374549 8.740149 7.612958 8.713962 37 H 6.504180 5.571629 7.605275 6.821162 7.746609 38 H 6.953972 5.251533 7.800868 6.323486 7.529361 39 H 8.825431 7.036160 9.710170 8.110590 9.395180 40 H 11.131882 10.222926 12.367275 11.552771 12.563531 41 H 11.230165 9.506864 12.165145 10.587604 11.875886 42 H 9.166759 8.467281 10.273018 9.652249 10.497003 43 H 2.914283 4.308202 4.247703 5.307135 5.285076 44 H 9.651530 8.130504 10.352772 8.945635 10.031753 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323040 3.266363 0.000000 34 H 9.955420 2.609241 1.777474 0.000000 35 H 8.269964 3.056907 4.252496 4.737691 0.000000 36 H 9.998114 2.499119 4.718426 4.534227 1.773728 37 H 9.061802 2.475840 4.855540 4.874940 1.772307 38 H 8.696779 4.038326 2.602121 3.469907 3.476141 39 H 10.547039 4.309730 4.531629 4.586278 3.548049 40 H 13.925692 4.478115 6.132916 4.635864 6.449553 41 H 13.025611 5.787435 6.596933 6.114250 5.568011 42 H 11.768199 4.909015 3.577173 2.545420 6.839467 43 H 6.624429 5.149968 4.681316 5.387636 5.914991 44 H 11.007248 6.968969 4.770272 5.190431 7.125860 45 H 4.580118 6.836566 5.939338 7.089072 6.680831 46 H 4.595369 5.573766 4.417232 5.955202 3.853152 47 H 2.673005 8.950175 7.712378 9.118722 8.180620 48 H 2.673250 8.046654 6.631890 8.289538 6.106264 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979966 4.813310 0.000000 39 H 3.160105 4.704809 2.417811 0.000000 40 H 4.958595 6.145962 6.051969 4.946065 0.000000 41 H 4.520981 6.285806 4.772438 2.497970 4.292602 42 H 6.427927 7.183846 4.527289 5.369726 4.667929 43 H 6.811898 5.585119 6.679988 8.355054 9.333323 44 H 7.265419 8.341872 3.684972 4.668812 7.108450 45 H 7.984139 6.705895 7.484061 9.328873 11.167655 46 H 5.550946 4.970016 4.332590 6.017806 9.468335 47 H 9.722246 8.513567 8.833302 10.767386 13.269049 48 H 7.862462 7.240304 6.401352 8.083122 11.894710 41 42 43 44 45 41 H 0.000000 42 H 6.243837 0.000000 43 H 10.483843 7.600748 0.000000 44 H 5.794007 4.164927 9.321550 0.000000 45 H 11.664741 9.218012 2.254593 10.136852 0.000000 46 H 8.489383 7.909469 4.778126 7.366661 4.288358 47 H 13.215245 11.089495 4.697714 11.287647 2.452658 48 H 10.532409 10.049618 6.327495 8.898049 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747191 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4850787092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1280 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1624 970. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000571 -0.000002666 -0.000001918 2 9 0.000000371 -0.000002023 -0.000000353 3 9 -0.000000237 0.000001174 0.000000315 4 8 -0.000000276 0.000001280 0.000000530 5 7 0.000000072 -0.000000870 0.000002726 6 7 0.000000089 -0.000000223 -0.000001327 7 7 -0.000000108 0.000000426 0.000003439 8 7 -0.000000072 -0.000000959 0.000004703 9 7 -0.000000248 0.000002096 -0.000000628 10 6 -0.000000037 0.000000086 0.000000188 11 6 0.000000112 -0.000000343 -0.000001399 12 6 0.000000188 -0.000001107 0.000001244 13 6 -0.000000083 0.000000373 0.000000172 14 6 -0.000000082 0.000000930 -0.000002444 15 6 0.000000233 -0.000000962 -0.000001480 16 6 0.000000127 -0.000000682 -0.000000086 17 6 -0.000000327 0.000001726 0.000000540 18 6 0.000000220 -0.000001043 -0.000001445 19 6 0.000000109 -0.000000455 -0.000000006 20 6 -0.000000393 0.000002019 0.000000554 21 6 0.000000166 -0.000001625 0.000003517 22 6 0.000000525 -0.000002477 -0.000001803 23 6 -0.000000177 0.000000920 0.000000277 24 6 0.000000103 -0.000000387 -0.000001306 25 6 -0.000000258 0.000000303 0.000004643 26 6 0.000000355 -0.000001106 -0.000001566 27 6 -0.000000125 0.000001018 -0.000000885 28 6 0.000000166 -0.000000433 -0.000001553 29 6 -0.000000128 0.000001606 -0.000000541 30 6 -0.000000031 0.000000915 -0.000000964 31 6 -0.000000632 0.000001436 -0.000000540 32 1 0.000000295 -0.000001165 -0.000001763 33 1 0.000000177 -0.000001254 0.000001266 34 1 0.000000371 -0.000002144 0.000000886 35 1 -0.000000248 0.000001788 -0.000002147 36 1 -0.000000162 0.000001361 -0.000002425 37 1 0.000000020 0.000000612 -0.000003554 38 1 -0.000000323 0.000001377 0.000001600 39 1 -0.000000503 0.000002575 0.000000713 40 1 0.000000249 -0.000001307 -0.000000242 41 1 -0.000000607 0.000003075 0.000000791 42 1 0.000000339 -0.000002623 0.000003230 43 1 0.000000696 -0.000003301 -0.000001991 44 1 -0.000000399 0.000001088 0.000005432 45 1 0.000000471 -0.000002205 -0.000001960 46 1 -0.000000281 0.000001567 -0.000000579 47 1 0.000000227 -0.000001088 -0.000001635 48 1 -0.000000517 0.000002698 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005432 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000058 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 5.32D-11 DEPred=-1.30D-11 R=-4.08D+00 Trust test=-4.08D+00 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-9.08604003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44681 0.55319 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 0.00000 -0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 0.00000 -0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 -0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 -0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 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-3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 -0.00000 0.00000 0.00000 3.14047 D116 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13728 0.00000 0.00000 -0.00000 0.00000 3.13728 D120 -0.00292 0.00000 0.00000 -0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.458591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743818 2.565064 2 9 0 -3.543919 -1.092398 1.743303 3 9 0 -7.012257 -1.094049 -1.394671 4 8 0 -0.864935 0.257847 -1.278695 5 7 0 -2.114351 2.041050 0.697290 6 7 0 1.541058 -1.028286 0.241957 7 7 0 -1.823952 2.732787 -0.429190 8 7 0 -3.466241 3.759418 0.714503 9 7 0 8.629819 0.991761 -1.645823 10 6 0 -1.554006 -0.222497 -0.148051 11 6 0 -0.891252 -1.574422 0.258625 12 6 0 -1.417113 0.803480 1.000085 13 6 0 -3.033841 -0.459022 -0.479765 14 6 0 -0.807062 -2.534081 -0.932215 15 6 0 0.474440 -1.399994 0.874066 16 6 0 -3.958614 -0.880211 0.471238 17 6 0 -3.520146 -0.263883 -1.771323 18 6 0 2.646802 -0.984809 1.067093 19 6 0 -5.295198 -1.101249 0.199436 20 6 0 -4.854826 -0.472598 -2.096987 21 6 0 -3.096001 2.667817 1.360358 22 6 0 2.403128 -1.339560 2.362627 23 6 0 -5.719284 -0.887641 -1.100525 24 6 0 3.942760 -0.568977 0.499843 25 6 0 -2.662317 3.750480 -0.374490 26 6 0 5.123736 -0.629074 1.248054 27 6 0 4.000778 -0.101278 -0.816964 28 6 0 6.329852 -0.228297 0.701875 29 6 0 5.202489 0.301139 -1.373914 30 6 0 6.374312 0.240218 -0.615023 31 6 0 7.622256 0.655927 -1.185747 32 1 0 -1.536905 -2.014341 1.022443 33 1 0 -0.359611 1.030088 1.143020 34 1 0 -1.830306 0.414692 1.928995 35 1 0 -0.148688 -2.126418 -1.698766 36 1 0 -1.794587 -2.698512 -1.367349 37 1 0 -0.410360 -3.498492 -0.607888 38 1 0 -1.055018 1.212130 -1.357839 39 1 0 -2.820805 0.053049 -2.534421 40 1 0 -5.976133 -1.427371 0.974969 41 1 0 -5.224457 -0.319170 -3.103426 42 1 0 -3.498484 2.302276 2.294198 43 1 0 3.089273 -1.380404 3.194720 44 1 0 -2.688812 4.508223 -1.144529 45 1 0 5.108266 -0.998514 2.266811 46 1 0 3.087396 -0.056862 -1.396438 47 1 0 7.239428 -0.279228 1.288901 48 1 0 5.237985 0.663892 -2.394653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417491 0.000000 3 F 8.735701 4.677205 0.000000 4 O 4.623900 4.258238 6.295288 0.000000 5 N 5.099301 3.599487 6.180180 2.940301 0.000000 6 N 2.557119 5.302371 8.708735 3.123351 4.794806 7 N 5.967990 4.723352 6.518844 2.786880 1.353436 8 N 7.173851 4.960300 6.370164 4.795898 2.186479 9 N 9.346070 12.807412 15.782529 9.530150 11.046646 10 C 3.869293 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690879 2.944492 6.375038 2.407375 1.452379 13 C 5.021826 2.367145 4.131357 2.419989 2.912264 14 C 3.907879 4.089894 6.386862 2.813940 5.029524 15 C 1.747039 4.122790 7.828882 3.029313 4.309741 16 C 5.222603 1.354674 3.584979 3.732063 3.462105 17 C 6.261436 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228472 9.968432 4.402182 5.653420 19 C 6.520806 2.334647 2.342973 4.864077 4.498854 20 C 7.398282 4.104930 2.352436 4.137921 4.651517 21 C 5.973678 3.806113 6.089243 4.213100 1.340199 22 C 1.716439 5.984315 10.140367 5.146957 5.882983 23 C 7.482401 3.586292 1.341978 4.990851 4.980452 24 C 3.982001 7.607268 11.130017 5.192375 6.598471 25 C 7.103083 5.358706 6.590311 4.030714 2.090724 26 C 4.704289 8.694147 12.429099 6.560126 7.734520 27 C 4.972037 8.028683 11.072772 4.900747 6.654122 28 C 6.077263 9.966073 13.533547 7.478231 8.743828 29 C 6.288567 9.389284 12.294186 6.068325 7.800854 30 C 6.761108 10.281482 13.475472 7.269626 8.776250 31 C 8.190991 11.675592 14.740252 8.497029 10.013286 32 H 2.769561 2.323301 6.055482 3.302971 4.109181 33 H 3.307872 3.873643 7.430312 2.591604 2.073604 34 H 3.421669 2.289601 6.338428 3.353478 2.059810 35 H 4.373719 4.944151 6.947434 2.524716 5.193525 36 H 4.778756 3.913556 5.458858 3.100350 5.179617 37 H 3.806138 4.597454 7.070037 3.842747 5.940842 38 H 5.232127 4.595928 6.388154 0.976243 2.456186 39 H 6.478030 4.487078 4.492565 2.333285 3.859427 40 H 6.916150 2.572587 2.607653 5.834665 5.198116 41 H 8.356034 5.187761 2.591623 4.761095 5.448746 42 H 5.871197 3.439384 6.122857 4.886803 2.129362 43 H 2.452215 6.796234 11.098892 6.191208 6.709784 44 H 8.040895 6.359067 7.080974 4.627119 3.131971 45 H 4.434234 8.668517 12.661858 7.058907 7.991779 46 H 4.900545 7.409767 10.152770 3.966588 5.986911 47 H 6.776525 10.823507 14.525013 8.518314 9.655406 48 H 7.110702 9.865550 12.416069 6.217384 8.094042 6 7 8 9 10 6 N 0.000000 7 N 5.091110 0.000000 8 N 6.943951 2.249249 0.000000 9 N 7.608866 10.667366 12.631142 0.000000 10 C 3.221928 2.980875 4.500699 10.364749 0.000000 11 C 2.492925 4.460389 5.940391 10.043058 1.559592 12 C 3.561025 2.435276 3.608053 10.391205 1.545828 13 C 4.666331 3.413800 4.405506 11.811242 1.534891 14 C 3.026510 5.387671 7.027876 10.099283 2.552696 15 C 1.294373 4.905197 6.494148 8.864567 2.558478 16 C 5.506441 4.292005 4.672019 12.901740 2.568706 17 C 5.500308 3.695731 4.729608 12.215320 2.549987 18 C 1.380366 6.003918 7.746051 6.860265 4.438973 19 C 6.836777 5.210043 5.218857 14.201823 3.858688 20 C 6.832773 4.716167 5.267125 13.571424 3.841395 21 C 6.034427 2.196545 1.321286 12.220522 3.606517 22 C 2.310259 6.499728 7.947666 7.763660 4.817701 23 C 7.384754 5.360205 5.474092 14.481929 4.324253 24 C 2.458789 6.709673 8.583378 5.385937 5.545651 25 C 6.394136 1.319677 1.353617 11.693552 4.130881 26 C 3.742617 7.898457 9.660809 4.826412 6.834226 27 C 2.833881 6.489204 8.544398 4.828019 5.596227 28 C 4.876890 8.748248 10.576647 3.505721 7.929541 29 C 4.217166 7.495085 9.563894 3.506777 6.886738 30 C 5.069898 8.570821 10.535127 2.591270 7.955526 31 C 6.469612 9.701370 11.670363 1.157428 9.276433 32 H 3.324954 4.972410 6.095364 10.932455 2.140340 33 H 2.943018 2.741410 4.157406 9.412171 2.159262 34 H 4.036629 3.306757 3.916435 11.069171 2.190085 35 H 2.797774 5.294356 7.174475 9.316010 2.829231 36 H 4.062763 5.511807 6.988090 11.061822 2.770418 37 H 3.260703 6.392105 7.985261 10.147144 3.500217 38 H 3.783969 1.940630 4.073975 9.691624 1.941837 39 H 5.282368 3.550592 4.970842 11.523349 2.715782 40 H 7.563381 6.043110 5.768031 15.035112 4.718909 41 H 7.580674 5.294280 5.856858 13.992287 4.713363 42 H 6.379758 3.225871 2.149358 12.819398 4.014979 43 H 3.352576 7.361443 8.691605 7.730180 5.837371 44 H 7.104019 2.100444 2.149675 11.862893 4.965931 45 H 4.101937 8.321459 9.928229 5.627721 7.128788 46 H 2.453398 5.730536 7.872117 5.646261 4.809211 47 H 5.841969 9.704067 11.456524 3.487292 8.910248 48 H 4.845870 7.616714 9.747445 3.488952 7.208609 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077194 0.000000 15 C 1.508080 2.906742 3.876380 2.488182 0.000000 16 C 3.152118 3.094143 1.391766 3.825866 4.481564 17 C 3.570614 3.639054 1.393805 3.635756 4.923976 18 C 3.676832 4.440482 5.910916 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845308 5.816622 20 C 4.740553 4.799802 2.435483 4.689435 6.171571 21 C 4.906254 2.534603 3.628642 6.128204 5.434300 22 C 3.915983 4.587307 6.197998 4.752702 2.437069 23 C 5.062494 5.077511 2.789383 5.183533 6.521022 24 C 4.943356 5.555368 7.045898 5.336031 3.586066 25 C 5.647308 3.482067 4.227176 6.576377 6.158369 26 C 6.168689 6.700478 8.340284 6.599771 4.727593 27 C 5.221016 5.785655 7.051776 5.389540 4.120838 28 C 7.358863 7.821059 9.440776 7.676094 5.973975 29 C 6.581535 7.050344 8.319524 6.659450 5.504699 30 C 7.539536 7.976976 9.435072 7.705159 6.302077 31 C 8.918547 9.301066 10.737501 9.016309 7.717572 32 H 1.092618 2.820455 2.629917 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148507 2.583268 34 H 2.761979 1.088466 2.830900 4.234243 3.117341 35 H 2.165059 4.180550 3.548278 1.089608 2.745076 36 H 2.173335 4.243958 2.709035 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778457 3.760828 39 H 3.764697 3.876368 2.128195 3.649037 4.958604 40 H 5.137196 5.075627 3.422139 5.619738 6.451420 41 H 5.626340 5.709204 3.420811 5.397533 7.033210 42 H 5.096077 2.872842 3.941514 6.406547 5.613172 43 H 4.950037 5.467475 7.200229 5.791716 3.496165 44 H 6.496048 4.465614 5.023393 7.292470 6.999137 45 H 6.352849 6.887115 8.609798 6.898031 4.855231 46 H 4.568573 5.174371 6.202545 4.638849 3.713048 47 H 8.297406 8.728767 10.425956 8.646601 6.869735 48 H 7.043968 7.472220 8.564510 6.993451 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633062 6.826975 0.000000 19 C 1.381734 2.781346 7.990103 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758076 4.310707 6.812303 4.515536 4.990882 22 C 6.652828 7.302862 1.365149 8.000026 8.562575 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907553 7.806807 1.474515 9.258154 9.173349 25 C 4.882513 4.336142 7.258641 5.549840 5.060482 26 C 9.118969 9.163334 2.508883 10.482210 10.525468 27 C 8.100502 7.582977 2.482649 9.404689 8.955337 28 C 10.311679 10.155808 3.777638 11.668602 11.532144 29 C 9.419448 8.749946 3.760813 10.707173 10.112918 30 C 10.450105 9.974540 4.269020 11.774563 11.348915 31 C 11.799232 11.195627 5.702845 13.109806 12.561111 32 H 2.730340 3.847399 4.308751 3.954218 4.807954 33 H 4.129571 4.489626 3.619957 5.458294 5.741313 34 H 2.886438 4.124121 4.769274 4.158717 5.113075 35 H 4.558233 3.852405 4.094876 5.580386 5.004142 36 H 3.371889 3.011340 5.346889 4.154556 3.853846 37 H 4.539826 4.635412 4.297721 5.500926 5.579133 38 H 4.019239 2.902833 4.940679 5.075032 4.221752 39 H 3.346577 1.082517 6.628935 3.863807 2.145902 40 H 2.150235 3.863638 8.634776 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696366 4.807713 7.076387 4.381802 5.368621 43 H 7.572335 8.342219 2.208862 8.907805 9.588273 44 H 5.767003 4.884362 7.970788 6.329745 5.514288 45 H 9.243722 9.554878 2.738305 10.607386 10.889560 46 H 7.335692 6.621405 2.669118 8.596827 7.983890 47 H 11.243927 11.186314 4.651801 12.608707 12.560757 48 H 9.755769 8.829166 4.627757 10.990585 10.160957 21 22 23 24 25 21 C 0.000000 22 C 6.877794 0.000000 23 C 5.057553 8.841449 0.000000 24 C 7.794965 2.536578 9.798867 0.000000 25 C 2.090439 7.684989 5.602172 7.940353 0.000000 26 C 8.856984 3.024693 11.097466 1.399334 9.079414 27 C 7.922934 3.767708 9.755940 1.398602 7.708999 28 C 9.882701 4.405924 12.201027 2.419729 9.891832 29 C 9.052201 4.948743 10.989680 2.419708 8.645923 30 C 9.974076 5.208877 12.155774 2.794668 9.697446 31 C 11.198722 6.619080 13.430806 4.228510 10.770647 32 H 4.946471 4.216074 4.823768 5.691126 6.037478 33 H 3.196440 3.838671 6.118601 4.634768 3.873736 34 H 2.646111 4.602978 5.098843 6.028131 4.138328 35 H 6.405434 4.860640 5.737944 4.898923 6.527631 36 H 6.158860 5.777567 4.330554 6.398318 6.582418 37 H 7.007855 4.626085 5.936658 5.362721 7.594299 38 H 3.697733 5.684344 5.121584 5.621486 3.161267 39 H 4.699154 7.294513 3.367809 7.439051 4.285022 40 H 5.021379 8.493840 2.159851 9.967297 6.293850 41 H 5.777350 9.439225 2.140006 9.853111 5.529349 42 H 1.080589 6.935177 5.160588 8.175323 3.149344 43 H 7.616468 1.079278 9.812370 2.940955 8.493881 44 H 3.134861 8.510263 6.188784 8.512324 1.080665 45 H 9.031812 2.728234 11.339624 2.159880 9.482160 46 H 7.297821 4.030397 8.850727 2.142379 6.971329 47 H 10.747617 5.066259 13.191199 3.402145 10.818963 48 H 9.357946 5.889138 11.141982 3.402306 8.719109 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806908 6.140779 8.073325 7.518205 8.387591 33 H 5.729828 4.912689 6.821074 6.148437 7.004308 34 H 7.064830 6.465915 8.276922 7.770606 8.591753 35 H 6.222880 4.700727 7.165013 5.885037 7.023176 36 H 7.680240 6.374543 8.740146 7.612951 8.713957 37 H 6.504175 5.571617 7.605269 6.821149 7.746598 38 H 6.953970 5.251539 7.800869 6.323493 7.529365 39 H 8.825425 7.036154 9.710164 8.110584 9.395174 40 H 11.131888 10.222930 12.367280 11.552774 12.563535 41 H 11.230160 9.506857 12.165139 10.587596 11.875879 42 H 9.166783 8.467310 10.273047 9.652281 10.497035 43 H 2.914283 4.308203 4.247703 5.307135 5.285077 44 H 9.651538 8.130524 10.352784 8.945659 10.031773 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323061 3.266360 0.000000 34 H 9.955438 2.609238 1.777474 0.000000 35 H 8.269958 3.056907 4.252501 4.737692 0.000000 36 H 9.998108 2.499118 4.718428 4.534225 1.773728 37 H 9.061790 2.475841 4.855542 4.874939 1.772307 38 H 8.696784 4.038325 2.602120 3.469907 3.476143 39 H 10.547033 4.309732 4.531629 4.586279 3.548043 40 H 13.925696 4.478117 6.132917 4.635864 6.449545 41 H 13.025603 5.787438 6.596933 6.114251 5.568002 42 H 11.768235 4.909006 3.577178 2.545420 6.839461 43 H 6.624430 5.149969 4.681318 5.387642 5.914991 44 H 11.007271 6.968967 4.770271 5.190431 7.125860 45 H 4.580118 6.836567 5.939343 7.089080 6.680833 46 H 4.595369 5.573766 4.417257 5.955221 3.853142 47 H 2.673005 8.950175 7.712391 9.118734 8.180618 48 H 2.673250 8.046653 6.631916 8.289558 6.106254 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979971 4.813311 0.000000 39 H 3.160107 4.704808 2.417813 0.000000 40 H 4.958586 6.145958 6.051969 4.946065 0.000000 41 H 4.520978 6.285803 4.772439 2.497970 4.292602 42 H 6.427913 7.183838 4.527286 5.369715 4.667909 43 H 6.811898 5.585119 6.679982 8.355050 9.333331 44 H 7.265420 8.341871 3.684972 4.668811 7.108448 45 H 7.984139 6.705894 7.484056 9.328868 11.167661 46 H 5.550938 4.970002 4.332600 6.017801 9.468338 47 H 9.722243 8.513561 8.833301 10.767380 13.269055 48 H 7.862454 7.240288 6.401362 8.083116 11.894712 41 42 43 44 45 41 H 0.000000 42 H 6.243821 0.000000 43 H 10.483842 7.600764 0.000000 44 H 5.794005 4.164927 9.321549 0.000000 45 H 11.664737 9.218031 2.254593 10.136854 0.000000 46 H 8.489376 7.909497 4.778126 7.366685 4.288358 47 H 13.215239 11.089524 4.697715 11.287658 2.452658 48 H 10.532400 10.049653 6.327496 8.898079 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747193 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4849535925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2423 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2258 2097. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000586 -0.000002751 -0.000001951 2 9 0.000000381 -0.000002014 -0.000000369 3 9 -0.000000252 0.000001190 0.000000333 4 8 -0.000000311 0.000001274 0.000000534 5 7 -0.000000068 -0.000000807 0.000002730 6 7 0.000000166 -0.000000219 -0.000001334 7 7 -0.000000244 0.000000288 0.000003237 8 7 0.000000077 -0.000000863 0.000004871 9 7 -0.000000406 0.000002096 -0.000000523 10 6 0.000000003 0.000000031 0.000000191 11 6 0.000000071 -0.000000279 -0.000001431 12 6 0.000000174 -0.000001156 0.000001201 13 6 -0.000000080 0.000000377 0.000000167 14 6 -0.000000073 0.000000935 -0.000002461 15 6 0.000000182 -0.000000938 -0.000001426 16 6 0.000000108 -0.000000686 -0.000000066 17 6 -0.000000290 0.000001713 0.000000577 18 6 0.000000195 -0.000001039 -0.000001504 19 6 0.000000093 -0.000000429 -0.000000024 20 6 -0.000000424 0.000002010 0.000000558 21 6 0.000000259 -0.000001618 0.000003604 22 6 0.000000547 -0.000002453 -0.000001770 23 6 -0.000000156 0.000000928 0.000000288 24 6 0.000000153 -0.000000401 -0.000001299 25 6 -0.000000266 0.000000260 0.000004613 26 6 0.000000260 -0.000001186 -0.000001615 27 6 -0.000000183 0.000001014 -0.000000764 28 6 0.000000130 -0.000000554 -0.000001359 29 6 -0.000000307 0.000001687 -0.000000628 30 6 -0.000000151 0.000000909 -0.000000904 31 6 -0.000000143 0.000001562 -0.000000799 32 1 0.000000305 -0.000001186 -0.000001751 33 1 0.000000191 -0.000001239 0.000001285 34 1 0.000000370 -0.000002156 0.000000885 35 1 -0.000000254 0.000001781 -0.000002133 36 1 -0.000000152 0.000001360 -0.000002425 37 1 0.000000024 0.000000604 -0.000003549 38 1 -0.000000310 0.000001387 0.000001599 39 1 -0.000000492 0.000002557 0.000000703 40 1 0.000000247 -0.000001292 -0.000000250 41 1 -0.000000608 0.000003074 0.000000782 42 1 0.000000387 -0.000002572 0.000003220 43 1 0.000000684 -0.000003293 -0.000001998 44 1 -0.000000406 0.000001091 0.000005409 45 1 0.000000487 -0.000002257 -0.000001992 46 1 -0.000000286 0.000001605 -0.000000576 47 1 0.000000280 -0.000001115 -0.000001648 48 1 -0.000000499 0.000002772 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005409 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000060 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 1.00D-11 DEPred=-1.46D-11 R=-6.86D-01 Trust test=-6.86D-01 RLast= 3.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.12542049D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50165 0.49835 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 -0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 0.00000 2.05690 R24 2.63006 0.00000 -0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 -0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 0.00000 -0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 0.00000 -0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 -0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 0.00000 0.00000 -0.00000 0.00000 1.79402 A9 1.87239 -0.00000 -0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 -0.00000 0.00000 0.00000 1.92200 A13 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 -0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 -0.00000 -0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 -0.00000 0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 -0.00000 0.00000 0.00000 1.89761 A25 1.94246 0.00000 -0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 -0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 -0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 -0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 -0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 0.00000 -0.00000 0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 -0.00000 0.00000 -0.00000 1.92022 A33 1.89921 0.00000 -0.00000 -0.00000 -0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A35 1.89018 -0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 -0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 0.00000 -0.00000 0.00000 0.00000 2.07788 A40 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 -0.00000 -0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 0.00000 0.00000 0.00000 0.00000 2.13087 A43 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 0.00000 -0.00000 0.00000 -0.00000 2.09355 A45 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A46 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A47 2.20837 -0.00000 -0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 -0.00000 -0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 -0.00000 -0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A54 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A55 2.14383 0.00000 0.00000 0.00000 0.00000 2.14383 A56 2.21122 -0.00000 -0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 -0.00000 -0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 -0.00000 -0.00000 0.00000 0.00000 2.24979 A60 2.06847 -0.00000 -0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 -0.00000 0.00000 0.00000 0.00000 2.13127 A63 2.12228 -0.00000 -0.00000 0.00000 -0.00000 2.12228 A64 2.08630 0.00000 -0.00000 0.00000 0.00000 2.08630 A65 2.07461 0.00000 0.00000 -0.00000 -0.00000 2.07461 A66 1.99955 -0.00000 -0.00000 0.00000 -0.00000 1.99955 A67 2.12559 -0.00000 -0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10041 -0.00000 -0.00000 0.00000 -0.00000 2.10041 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10835 -0.00000 0.00000 0.00000 0.00000 2.10835 A73 2.07450 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0.00449 D25 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D26 0.00675 0.00000 -0.00000 -0.00000 -0.00000 0.00675 D27 -3.14058 -0.00000 0.00000 0.00000 0.00000 -3.14058 D28 -0.00711 -0.00000 -0.00000 -0.00000 -0.00000 -0.00711 D29 3.13782 -0.00000 -0.00000 -0.00000 -0.00000 3.13782 D30 -0.91078 0.00000 0.00000 0.00000 0.00001 -0.91078 D31 1.25730 0.00000 0.00000 0.00000 0.00001 1.25731 D32 -2.97768 0.00000 0.00000 0.00000 0.00001 -2.97767 D33 -2.98017 0.00000 0.00000 0.00000 0.00001 -2.98016 D34 -0.81208 0.00000 0.00000 0.00000 0.00001 -0.81207 D35 1.23612 0.00000 0.00000 0.00000 0.00001 1.23613 D36 1.18263 0.00000 0.00000 0.00000 0.00001 1.18263 D37 -2.93247 0.00000 0.00000 0.00000 0.00001 -2.93246 D38 -0.88427 0.00000 0.00000 0.00000 0.00001 -0.88426 D39 1.16944 -0.00000 -0.00000 -0.00000 -0.00000 1.16944 D40 -0.91659 0.00000 -0.00000 -0.00000 -0.00000 -0.91659 D41 -3.01852 0.00000 -0.00000 -0.00000 -0.00000 -3.01852 D42 -3.06351 -0.00000 -0.00000 -0.00000 -0.00000 -3.06352 D43 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0.00000 0.00162 D80 -3.13980 0.00000 -0.00000 0.00000 0.00000 -3.13980 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14096 0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D83 3.13258 0.00000 0.00000 0.00000 0.00000 3.13258 D84 -0.00782 -0.00000 -0.00000 0.00000 0.00000 -0.00782 D85 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D86 -3.13369 0.00000 0.00000 -0.00000 -0.00000 -3.13369 D87 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D88 0.00275 -0.00000 -0.00000 -0.00000 -0.00000 0.00275 D89 -3.03101 0.00000 0.00000 -0.00000 -0.00000 -3.03101 D90 0.11130 0.00000 0.00000 -0.00000 -0.00000 0.11129 D91 0.11593 0.00000 0.00000 -0.00000 -0.00000 0.11593 D92 -3.02495 0.00000 0.00000 -0.00000 -0.00000 -3.02495 D93 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D96 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14100 -0.00000 -0.00000 -0.00000 -0.00000 3.14100 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 -0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D102 0.01326 0.00000 0.00000 -0.00000 0.00000 0.01326 D103 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D104 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D105 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13684 D106 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00406 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D108 3.13929 0.00000 -0.00000 0.00000 0.00000 3.13929 D109 -0.00278 0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 -0.00000 0.00000 0.00000 3.13150 D112 -0.00646 0.00000 -0.00000 0.00000 0.00000 -0.00646 D113 0.00066 0.00000 0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 0.00000 0.00000 -0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13728 -0.00000 -0.00000 0.00000 0.00000 3.13728 D120 -0.00292 -0.00000 -0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.217548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747300 -1.743830 2.565058 2 9 0 -3.543915 -1.092396 1.743306 3 9 0 -7.012264 -1.094041 -1.394655 4 8 0 -0.864938 0.257838 -1.278705 5 7 0 -2.114342 2.041048 0.697282 6 7 0 1.541056 -1.028290 0.241954 7 7 0 -1.823950 2.732780 -0.429203 8 7 0 -3.466220 3.759426 0.714504 9 7 0 8.629815 0.991782 -1.645809 10 6 0 -1.554006 -0.222502 -0.148057 11 6 0 -0.891254 -1.574428 0.258619 12 6 0 -1.417107 0.803477 1.000076 13 6 0 -3.033843 -0.459024 -0.479765 14 6 0 -0.807064 -2.534086 -0.932221 15 6 0 0.474438 -1.400001 0.874061 16 6 0 -3.958614 -0.880209 0.471243 17 6 0 -3.520152 -0.263887 -1.771322 18 6 0 2.646799 -0.984814 1.067092 19 6 0 -5.295199 -1.101244 0.199446 20 6 0 -4.854834 -0.472598 -2.096980 21 6 0 -3.095981 2.667825 1.360358 22 6 0 2.403125 -1.339570 2.362624 23 6 0 -5.719289 -0.887637 -1.100514 24 6 0 3.942757 -0.568977 0.499844 25 6 0 -2.662308 3.750479 -0.374497 26 6 0 5.123731 -0.629071 1.248058 27 6 0 4.000776 -0.101276 -0.816962 28 6 0 6.329847 -0.228290 0.701882 29 6 0 5.202487 0.301146 -1.373908 30 6 0 6.374309 0.240228 -0.615015 31 6 0 7.622252 0.655942 -1.185736 32 1 0 -1.536907 -2.014347 1.022436 33 1 0 -0.359603 1.030082 1.143008 34 1 0 -1.830298 0.414691 1.928988 35 1 0 -0.148688 -2.126424 -1.698771 36 1 0 -1.794588 -2.698515 -1.367357 37 1 0 -0.410364 -3.498498 -0.607895 38 1 0 -1.055021 1.212121 -1.357850 39 1 0 -2.820813 0.053043 -2.534423 40 1 0 -5.976132 -1.427363 0.974982 41 1 0 -5.224468 -0.319171 -3.103418 42 1 0 -3.498457 2.302289 2.294204 43 1 0 3.089268 -1.380415 3.194717 44 1 0 -2.688805 4.508220 -1.144538 45 1 0 5.108261 -0.998513 2.266814 46 1 0 3.087395 -0.056862 -1.396437 47 1 0 7.239422 -0.279218 1.288910 48 1 0 5.237984 0.663901 -2.394647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417484 0.000000 3 F 8.735696 4.677205 0.000000 4 O 4.623905 4.258238 6.295287 0.000000 5 N 5.099303 3.599488 6.180180 2.940301 0.000000 6 N 2.557119 5.302367 8.708737 3.123353 4.794799 7 N 5.967995 4.723351 6.518839 2.786879 1.353436 8 N 7.173850 4.960307 6.370175 4.795901 2.186479 9 N 9.346070 12.807404 15.782535 9.530151 11.046627 10 C 3.869294 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690880 2.944492 6.375037 2.407375 1.452379 13 C 5.021824 2.367145 4.131357 2.419988 2.912264 14 C 3.907878 4.089899 6.386869 2.813937 5.029524 15 C 1.747038 4.122786 7.828882 3.029316 4.309739 16 C 5.222598 1.354674 3.584979 3.732063 3.462106 17 C 6.261435 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228465 9.968432 4.402186 5.653412 19 C 6.520800 2.334647 2.342973 4.864077 4.498855 20 C 7.398279 4.104930 2.352436 4.137920 4.651517 21 C 5.973676 3.806120 6.089254 4.213103 1.340199 22 C 1.716439 5.984307 10.140364 5.146962 5.882980 23 C 7.482396 3.586292 1.341979 4.990851 4.980453 24 C 3.982001 7.607260 11.130018 5.192378 6.598459 25 C 7.103086 5.358708 6.590313 4.030715 2.090724 26 C 4.704288 8.694138 12.429100 6.560129 7.734507 27 C 4.972037 8.028677 11.072776 4.900750 6.654108 28 C 6.077263 9.966064 13.533549 7.478234 8.743813 29 C 6.288567 9.389277 12.294191 6.068327 7.800839 30 C 6.761108 10.281475 13.475476 7.269628 8.776233 31 C 8.190991 11.675584 14.740257 8.497031 10.013269 32 H 2.769560 2.323301 6.055479 3.302971 4.109184 33 H 3.307877 3.873643 7.430312 2.591605 2.073604 34 H 3.421668 2.289601 6.338427 3.353478 2.059810 35 H 4.373718 4.944155 6.947444 2.524713 5.193524 36 H 4.778755 3.913564 5.458867 3.100344 5.179618 37 H 3.806136 4.597457 7.070042 3.842745 5.940842 38 H 5.232133 4.595928 6.388153 0.976243 2.456186 39 H 6.478031 4.487078 4.492565 2.333285 3.859428 40 H 6.916143 2.572587 2.607652 5.834664 5.198116 41 H 8.356033 5.187761 2.591623 4.761094 5.448746 42 H 5.871192 3.439395 6.122873 4.886806 2.129362 43 H 2.452215 6.796224 11.098888 6.191214 6.709781 44 H 8.040899 6.359068 7.080974 4.627120 3.131971 45 H 4.434233 8.668507 12.661856 7.058911 7.991768 46 H 4.900545 7.409763 10.152776 3.966590 5.986899 47 H 6.776525 10.823497 14.525014 8.518317 9.655390 48 H 7.110702 9.865545 12.416076 6.217385 8.094026 6 7 8 9 10 6 N 0.000000 7 N 5.091106 0.000000 8 N 6.943943 2.249249 0.000000 9 N 7.608866 10.667353 12.631113 0.000000 10 C 3.221927 2.980873 4.500703 10.364746 0.000000 11 C 2.492925 4.460388 5.940394 10.043059 1.559592 12 C 3.561018 2.435276 3.608054 10.391189 1.545828 13 C 4.666331 3.413797 4.405514 11.811241 1.534891 14 C 3.026512 5.387668 7.027881 10.099289 2.552696 15 C 1.294373 4.905197 6.494146 8.864567 2.558478 16 C 5.506439 4.292002 4.672028 12.901737 2.568706 17 C 5.500311 3.695727 4.729618 12.215325 2.549987 18 C 1.380366 6.003915 7.746040 6.860265 4.438972 19 C 6.836776 5.210039 5.218866 14.201822 3.858688 20 C 6.832776 4.716162 5.267136 13.571431 3.841395 21 C 6.034418 2.196545 1.321286 12.220493 3.606521 22 C 2.310259 6.499730 7.947658 7.763660 4.817701 23 C 7.384756 5.360200 5.474103 14.481932 4.324253 24 C 2.458789 6.709667 8.583361 5.385937 5.545649 25 C 6.394131 1.319677 1.353617 11.693532 4.130882 26 C 3.742617 7.898451 9.660789 4.826412 6.834223 27 C 2.833881 6.489196 8.544380 4.828019 5.596225 28 C 4.876890 8.748240 10.576624 3.505721 7.929538 29 C 4.217166 7.495074 9.563872 3.506777 6.886735 30 C 5.069898 8.570810 10.535102 2.591270 7.955523 31 C 6.469612 9.701357 11.670336 1.157428 9.276430 32 H 3.324954 4.972411 6.095369 10.932456 2.140340 33 H 2.943008 2.741412 4.157403 9.412152 2.159262 34 H 4.036621 3.306757 3.916435 11.069154 2.190084 35 H 2.797775 5.294353 7.174479 9.316015 2.829231 36 H 4.062765 5.511802 6.988097 11.061827 2.770417 37 H 3.260707 6.392103 7.985265 10.147153 3.500217 38 H 3.783970 1.940629 4.073978 9.691621 1.941836 39 H 5.282372 3.550588 4.970850 11.523357 2.715781 40 H 7.563379 6.043107 5.768040 15.035109 4.718909 41 H 7.580678 5.294275 5.856869 13.992298 4.713363 42 H 6.379747 3.225871 2.149358 12.819365 4.014984 43 H 3.352576 7.361446 8.691597 7.730179 5.837371 44 H 7.104015 2.100444 2.149675 11.862874 4.965932 45 H 4.101938 8.321454 9.928211 5.627721 7.128786 46 H 2.453398 5.730528 7.872102 5.646261 4.809209 47 H 5.841969 9.704059 11.456498 3.487292 8.910245 48 H 4.845870 7.616701 9.747423 3.488952 7.208606 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904517 3.077198 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825871 4.481562 17 C 3.570614 3.639054 1.393805 3.635759 4.923977 18 C 3.676832 4.440474 5.910915 4.280966 2.220089 19 C 4.429688 4.394152 2.446938 4.845314 5.816620 20 C 4.740554 4.799802 2.435483 4.689440 6.171572 21 C 4.906257 2.534603 3.628650 6.128209 5.434297 22 C 3.915983 4.587304 6.197996 4.752703 2.437069 23 C 5.062494 5.077511 2.789383 5.183539 6.521021 24 C 4.943357 5.555358 7.045897 5.336034 3.586067 25 C 5.647309 3.482068 4.227178 6.576378 6.158369 26 C 6.168690 6.700467 8.340282 6.599775 4.727593 27 C 5.221016 5.785643 7.051777 5.389543 4.120838 28 C 7.358863 7.821046 9.440775 7.676098 5.973975 29 C 6.581535 7.050331 8.319525 6.659454 5.504700 30 C 7.539536 7.976962 9.435071 7.705164 6.302077 31 C 8.918548 9.301051 10.737500 9.016314 7.717572 32 H 1.092618 2.820458 2.629915 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148505 2.583265 34 H 2.761979 1.088466 2.830900 4.234243 3.117336 35 H 2.165059 4.180548 3.548283 1.089608 2.745075 36 H 2.173335 4.243958 2.709039 1.091597 3.443628 37 H 2.164290 4.701712 4.017146 1.092084 2.717123 38 H 3.225623 2.420313 2.734867 3.778454 3.760831 39 H 3.764697 3.876368 2.128195 3.649038 4.958606 40 H 5.137197 5.075627 3.422139 5.619745 6.451417 41 H 5.626341 5.709203 3.420811 5.397537 7.033211 42 H 5.096081 2.872842 3.941525 6.406555 5.613168 43 H 4.950037 5.467472 7.200227 5.791717 3.496165 44 H 6.496048 4.465614 5.023394 7.292469 6.999137 45 H 6.352849 6.887105 8.609796 6.898034 4.855231 46 H 4.568573 5.174359 6.202546 4.638851 3.713048 47 H 8.297407 8.728754 10.425954 8.646605 6.869735 48 H 7.043969 7.472206 8.564511 6.993455 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633058 6.826977 0.000000 19 C 1.381734 2.781346 7.990100 0.000000 20 C 2.750477 1.389601 8.157710 2.421299 0.000000 21 C 3.758085 4.310716 6.812290 4.515547 4.990893 22 C 6.652823 7.302863 1.365150 8.000020 8.562574 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907550 7.806810 1.474515 9.258152 9.173352 25 C 4.882515 4.336144 7.258635 5.549842 5.060484 26 C 9.118964 9.163336 2.508883 10.482206 10.525471 27 C 8.100500 7.582981 2.482650 9.404689 8.955343 28 C 10.311675 10.155811 3.777638 11.668599 11.532147 29 C 9.419446 8.749951 3.760813 10.707173 10.112924 30 C 10.450102 9.974544 4.269020 11.774562 11.348921 31 C 11.799229 11.195632 5.702845 13.109805 12.561117 32 H 2.730338 3.847396 4.308751 3.954216 4.807951 33 H 4.129571 4.489626 3.619948 5.458293 5.741313 34 H 2.886437 4.124120 4.769264 4.158716 5.113074 35 H 4.558239 3.852412 4.094877 5.580394 5.004151 36 H 3.371897 3.011341 5.346890 4.154566 3.853851 37 H 4.539830 4.635413 4.297725 5.500931 5.579137 38 H 4.019239 2.902831 4.940682 5.075031 4.221750 39 H 3.346577 1.082517 6.628940 3.863807 2.145902 40 H 2.150235 3.863638 8.634772 1.082349 3.406734 41 H 3.833451 2.163846 8.932697 3.394930 1.083091 42 H 3.696380 4.807726 7.076371 4.381818 5.368636 43 H 7.572329 8.342219 2.208862 8.907799 9.588272 44 H 5.767003 4.884362 7.970784 6.329745 5.514288 45 H 9.243716 9.554879 2.738305 10.607381 10.889561 46 H 7.335692 6.621410 2.669118 8.596828 7.983897 47 H 11.243922 11.186317 4.651801 12.608703 12.560760 48 H 9.755768 8.829172 4.627757 10.990587 10.160966 21 22 23 24 25 21 C 0.000000 22 C 6.877784 0.000000 23 C 5.057563 8.841446 0.000000 24 C 7.794947 2.536578 9.798868 0.000000 25 C 2.090439 7.684987 5.602174 7.940343 0.000000 26 C 8.856964 3.024693 11.097465 1.399334 9.079402 27 C 7.922916 3.767708 9.755944 1.398602 7.708986 28 C 9.882677 4.405923 12.201027 2.419729 9.891817 29 C 9.052180 4.948743 10.989684 2.419708 8.645908 30 C 9.974052 5.208877 12.155777 2.794668 9.697430 31 C 11.198696 6.619080 13.430809 4.228510 10.770628 32 H 4.946477 4.216074 4.823765 5.691126 6.037480 33 H 3.196437 3.838669 6.118600 4.634755 3.873736 34 H 2.646111 4.602971 5.098843 6.028119 4.138328 35 H 6.405437 4.860640 5.737953 4.898925 6.527631 36 H 6.158868 5.777567 4.330562 6.398320 6.582418 37 H 7.007860 4.626086 5.936662 5.362727 7.594300 38 H 3.697735 5.684349 5.121583 5.621487 3.161268 39 H 4.699162 7.294516 3.367809 7.439057 4.285024 40 H 5.021389 8.493833 2.159851 9.967293 6.293852 41 H 5.777360 9.439227 2.140006 9.853117 5.529351 42 H 1.080589 6.935163 5.160604 8.175302 3.149344 43 H 7.616458 1.079278 9.812366 2.940955 8.493879 44 H 3.134861 8.510264 6.188784 8.512317 1.080665 45 H 9.031792 2.728234 11.339622 2.159880 9.482150 46 H 7.297806 4.030397 8.850731 2.142379 6.971319 47 H 10.747591 5.066259 13.191198 3.402145 10.818947 48 H 9.357924 5.889139 11.141988 3.402306 8.719092 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806908 6.140779 8.073325 7.518206 8.387592 33 H 5.729815 4.912673 6.821059 6.148420 7.004290 34 H 7.064816 6.465902 8.276907 7.770591 8.591738 35 H 6.222883 4.700731 7.165017 5.885041 7.023180 36 H 7.680243 6.374546 8.740150 7.612955 8.713961 37 H 6.504182 5.571623 7.605276 6.821156 7.746606 38 H 6.953972 5.251538 7.800869 6.323491 7.529364 39 H 8.825431 7.036162 9.710170 8.110592 9.395182 40 H 11.131882 10.222928 12.367275 11.552773 12.563532 41 H 11.230165 9.506866 12.165146 10.587606 11.875887 42 H 9.166757 8.467288 10.273018 9.652256 10.497007 43 H 2.914282 4.308203 4.247703 5.307135 5.285077 44 H 9.651529 8.130514 10.352772 8.945646 10.031759 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323043 3.266363 0.000000 34 H 9.955421 2.609242 1.777474 0.000000 35 H 8.269963 3.056907 4.252496 4.737691 0.000000 36 H 9.998113 2.499119 4.718427 4.534228 1.773728 37 H 9.061799 2.475840 4.855541 4.874940 1.772307 38 H 8.696782 4.038326 2.602121 3.469907 3.476140 39 H 10.547040 4.309729 4.531629 4.586278 3.548048 40 H 13.925693 4.478116 6.132916 4.635864 6.449554 41 H 13.025612 5.787435 6.596933 6.114250 5.568011 42 H 11.768203 4.909014 3.577173 2.545420 6.839466 43 H 6.624429 5.149968 4.681316 5.387635 5.914991 44 H 11.007254 6.968969 4.770272 5.190431 7.125859 45 H 4.580118 6.836567 5.939332 7.089067 6.680835 46 H 4.595369 5.573766 4.417242 5.955209 3.853145 47 H 2.673004 8.950175 7.712376 9.118719 8.180622 48 H 2.673250 8.046653 6.631898 8.289544 6.106259 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979966 4.813309 0.000000 39 H 3.160104 4.704808 2.417811 0.000000 40 H 4.958597 6.145964 6.051968 4.946065 0.000000 41 H 4.520981 6.285806 4.772437 2.497970 4.292602 42 H 6.427926 7.183845 4.527289 5.369725 4.667925 43 H 6.811899 5.585120 6.679988 8.355053 9.333322 44 H 7.265419 8.341871 3.684972 4.668812 7.108448 45 H 7.984142 6.705900 7.484058 9.328872 11.167654 46 H 5.550940 4.970008 4.332599 6.017808 9.468338 47 H 9.722247 8.513569 8.833301 10.767386 13.269049 48 H 7.862458 7.240296 6.401359 8.083124 11.894712 41 42 43 44 45 41 H 0.000000 42 H 6.243836 0.000000 43 H 10.483843 7.600747 0.000000 44 H 5.794005 4.164927 9.321550 0.000000 45 H 11.664741 9.218006 2.254592 10.136847 0.000000 46 H 8.489385 7.909480 4.778126 7.366676 4.288358 47 H 13.215245 11.089492 4.697714 11.287645 2.452658 48 H 10.532412 10.049629 6.327496 8.898064 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747192 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4850688270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2241. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3655 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2241. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3159 599. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002711 -0.000001898 2 9 0.000000392 -0.000002026 -0.000000360 3 9 -0.000000214 0.000001170 0.000000313 4 8 -0.000000238 0.000001332 0.000000551 5 7 0.000000093 -0.000000854 0.000002689 6 7 0.000000080 -0.000000230 -0.000001311 7 7 -0.000000114 0.000000422 0.000003460 8 7 -0.000000096 -0.000000979 0.000004728 9 7 -0.000000336 0.000002062 -0.000000599 10 6 -0.000000029 0.000000094 0.000000148 11 6 0.000000132 -0.000000358 -0.000001402 12 6 0.000000164 -0.000001121 0.000001238 13 6 -0.000000075 0.000000369 0.000000220 14 6 -0.000000084 0.000000939 -0.000002448 15 6 0.000000238 -0.000000915 -0.000001489 16 6 0.000000124 -0.000000678 -0.000000055 17 6 -0.000000360 0.000001736 0.000000490 18 6 0.000000261 -0.000001074 -0.000001494 19 6 0.000000091 -0.000000462 -0.000000024 20 6 -0.000000394 0.000002016 0.000000556 21 6 0.000000128 -0.000001632 0.000003514 22 6 0.000000509 -0.000002416 -0.000001805 23 6 -0.000000199 0.000000917 0.000000272 24 6 0.000000118 -0.000000387 -0.000001286 25 6 -0.000000201 0.000000295 0.000004617 26 6 0.000000289 -0.000001145 -0.000001581 27 6 -0.000000154 0.000001034 -0.000000828 28 6 0.000000154 -0.000000524 -0.000001450 29 6 -0.000000256 0.000001657 -0.000000590 30 6 -0.000000089 0.000000891 -0.000000944 31 6 -0.000000359 0.000001533 -0.000000649 32 1 0.000000280 -0.000001170 -0.000001739 33 1 0.000000183 -0.000001262 0.000001254 34 1 0.000000366 -0.000002154 0.000000905 35 1 -0.000000254 0.000001782 -0.000002141 36 1 -0.000000164 0.000001364 -0.000002423 37 1 0.000000018 0.000000613 -0.000003549 38 1 -0.000000310 0.000001375 0.000001595 39 1 -0.000000511 0.000002574 0.000000716 40 1 0.000000253 -0.000001310 -0.000000240 41 1 -0.000000602 0.000003073 0.000000793 42 1 0.000000342 -0.000002622 0.000003229 43 1 0.000000692 -0.000003299 -0.000001987 44 1 -0.000000403 0.000001099 0.000005434 45 1 0.000000492 -0.000002242 -0.000001986 46 1 -0.000000279 0.000001607 -0.000000571 47 1 0.000000265 -0.000001127 -0.000001641 48 1 -0.000000512 0.000002744 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005434 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000058 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -3.87D-11 DEPred=-1.22D-11 R= 3.17D+00 Trust test= 3.17D+00 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-8.16849395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30143 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 -0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 -0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 0.00000 0.00000 1.94247 A26 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 -0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 -0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 -0.00000 0.00000 0.00000 0.00000 2.07788 A40 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 0.00000 0.00000 0.00000 0.00000 2.16126 A42 2.13087 -0.00000 0.00000 -0.00000 -0.00000 2.13087 A43 2.05873 0.00000 0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A46 2.07484 -0.00000 0.00000 -0.00000 -0.00000 2.07484 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 0.00000 -0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 0.00000 0.00000 2.12558 A51 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 0.00000 0.00000 -0.00000 -0.00000 1.92813 A55 2.14383 0.00000 0.00000 -0.00000 -0.00000 2.14383 A56 2.21121 -0.00000 0.00000 0.00000 0.00000 2.21122 A57 1.92338 -0.00000 0.00000 0.00000 0.00000 1.92338 A58 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 0.00000 0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 A61 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A62 2.13127 0.00000 0.00000 -0.00000 -0.00000 2.13127 A63 2.12228 0.00000 0.00000 -0.00000 -0.00000 2.12228 A64 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A68 2.15804 0.00000 0.00000 -0.00000 -0.00000 2.15804 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10835 0.00000 0.00000 -0.00000 -0.00000 2.10835 A73 2.07450 -0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A75 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A76 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 2.09339 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.918002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747312 -1.743784 2.565082 2 9 0 -3.543933 -1.092396 1.743299 3 9 0 -7.012239 -1.094069 -1.394709 4 8 0 -0.864926 0.257864 -1.278673 5 7 0 -2.114371 2.041056 0.697302 6 7 0 1.541062 -1.028275 0.241967 7 7 0 -1.823956 2.732804 -0.429167 8 7 0 -3.466295 3.759398 0.714488 9 7 0 8.629827 0.991715 -1.645858 10 6 0 -1.554005 -0.222486 -0.148036 11 6 0 -0.891248 -1.574407 0.258645 12 6 0 -1.417128 0.803491 1.000103 13 6 0 -3.033836 -0.459018 -0.479764 14 6 0 -0.807057 -2.534071 -0.932191 15 6 0 0.474445 -1.399974 0.874082 16 6 0 -3.958616 -0.880212 0.471231 17 6 0 -3.520129 -0.263881 -1.771327 18 6 0 2.646809 -0.984796 1.067099 19 6 0 -5.295195 -1.101259 0.199415 20 6 0 -4.854805 -0.472604 -2.097004 21 6 0 -3.096053 2.667801 1.360346 22 6 0 2.403138 -1.339534 2.362637 23 6 0 -5.719270 -0.887653 -1.100550 24 6 0 3.942767 -0.568976 0.499840 25 6 0 -2.662341 3.750481 -0.374483 26 6 0 5.123751 -0.629110 1.248034 27 6 0 4.000776 -0.101251 -0.816958 28 6 0 6.329868 -0.228345 0.701847 29 6 0 5.202488 0.301155 -1.373916 30 6 0 6.374319 0.240197 -0.615041 31 6 0 7.622263 0.655892 -1.185774 32 1 0 -1.536899 -2.014325 1.022465 33 1 0 -0.359628 1.030106 1.143046 34 1 0 -1.830325 0.414700 1.929009 35 1 0 -0.148687 -2.126409 -1.698746 36 1 0 -1.794583 -2.698508 -1.367321 37 1 0 -0.410351 -3.498479 -0.607862 38 1 0 -1.055011 1.212146 -1.357816 39 1 0 -2.820783 0.053056 -2.534418 40 1 0 -5.976136 -1.427385 0.974942 41 1 0 -5.224427 -0.319178 -3.103446 42 1 0 -3.498554 2.302247 2.294174 43 1 0 3.089285 -1.380371 3.194728 44 1 0 -2.688829 4.508229 -1.144518 45 1 0 5.108288 -0.998574 2.266783 46 1 0 3.087387 -0.056808 -1.396419 47 1 0 7.239451 -0.279306 1.288860 48 1 0 5.237977 0.663928 -2.394648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417512 0.000000 3 F 8.735714 4.677205 0.000000 4 O 4.623890 4.258238 6.295287 0.000000 5 N 5.099299 3.599483 6.180180 2.940301 0.000000 6 N 2.557119 5.302384 8.708731 3.123344 4.794822 7 N 5.967980 4.723355 6.518858 2.786885 1.353436 8 N 7.173855 4.960281 6.370132 4.795889 2.186479 9 N 9.346069 12.807433 15.782515 9.530147 11.046688 10 C 3.869291 2.879880 5.666231 1.408511 2.480369 11 C 2.834294 3.077868 6.358524 2.391915 3.841878 12 C 3.690877 2.944492 6.375039 2.407375 1.452378 13 C 5.021831 2.367145 4.131357 2.419988 2.912262 14 C 3.907882 4.089885 6.386846 2.813947 5.029524 15 C 1.747039 4.122803 7.828884 3.029305 4.309746 16 C 5.222617 1.354675 3.584979 3.732063 3.462102 17 C 6.261438 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228492 9.968433 4.402173 5.653439 19 C 6.520822 2.334647 2.342973 4.864077 4.498853 20 C 7.398288 4.104930 2.352436 4.137920 4.651517 21 C 5.973686 3.806091 6.089213 4.213092 1.340199 22 C 1.716439 5.984338 10.140376 5.146946 5.882994 23 C 7.482413 3.586292 1.341978 4.990851 4.980452 24 C 3.982001 7.607288 11.130013 5.192367 6.598498 25 C 7.103079 5.358700 6.590307 4.030712 2.090724 26 C 4.704289 8.694174 12.429100 6.560124 7.734566 27 C 4.972036 8.028694 11.072759 4.900735 6.654134 28 C 6.077263 9.966100 13.533545 7.478230 8.743877 29 C 6.288567 9.389296 12.294171 6.068316 7.800874 30 C 6.761107 10.281503 13.475462 7.269621 8.776287 31 C 8.190990 11.675612 14.740240 8.497025 10.013327 32 H 2.769563 2.323303 6.055489 3.302972 4.109175 33 H 3.307865 3.873644 7.430313 2.591603 2.073604 34 H 3.421674 2.289603 6.338432 3.353478 2.059810 35 H 4.373722 4.944143 6.947410 2.524721 5.193527 36 H 4.778758 3.913538 5.458837 3.100364 5.179615 37 H 3.806142 4.597448 7.070024 3.842751 5.940841 38 H 5.232114 4.595929 6.388157 0.976243 2.456186 39 H 6.478027 4.487078 4.492565 2.333285 3.859427 40 H 6.916170 2.572587 2.607653 5.834664 5.198114 41 H 8.356038 5.187761 2.591623 4.761094 5.448746 42 H 5.871212 3.439349 6.122810 4.886792 2.129362 43 H 2.452215 6.796260 11.098904 6.191196 6.709794 44 H 8.040887 6.359064 7.080975 4.627119 3.131972 45 H 4.434234 8.668550 12.661864 7.058907 7.991835 46 H 4.900545 7.409769 10.152752 3.966568 5.986902 47 H 6.776526 10.823538 14.525014 8.518315 9.655465 48 H 7.110702 9.865557 12.416047 6.217372 8.094051 6 7 8 9 10 6 N 0.000000 7 N 5.091118 0.000000 8 N 6.943970 2.249249 0.000000 9 N 7.608865 10.667394 12.631210 0.000000 10 C 3.221930 2.980880 4.500689 10.364757 0.000000 11 C 2.492924 4.460392 5.940382 10.043056 1.559592 12 C 3.561043 2.435275 3.608053 10.391238 1.545828 13 C 4.666330 3.413809 4.405484 11.811242 1.534891 14 C 3.026505 5.387680 7.027863 10.099271 2.552696 15 C 1.294373 4.905197 6.494153 8.864566 2.558478 16 C 5.506446 4.292013 4.671995 12.901747 2.568706 17 C 5.500300 3.695744 4.729583 12.215306 2.549987 18 C 1.380366 6.003924 7.746080 6.860265 4.438976 19 C 6.836779 5.210053 5.218828 14.201825 3.858688 20 C 6.832764 4.716181 5.267095 13.571406 3.841395 21 C 6.034450 2.196545 1.321286 12.220588 3.606506 22 C 2.310259 6.499725 7.947688 7.763659 4.817702 23 C 7.384751 5.360218 5.474061 14.481919 4.324253 24 C 2.458788 6.709686 8.583419 5.385936 5.545655 25 C 6.394147 1.319677 1.353617 11.693598 4.130878 26 C 3.742615 7.898487 9.660878 4.826412 6.834236 27 C 2.833883 6.489203 8.544419 4.828018 5.596226 28 C 4.876889 8.748282 10.576723 3.505721 7.929551 29 C 4.217167 7.495091 9.563926 3.506776 6.886739 30 C 5.069897 8.570844 10.535185 2.591270 7.955532 31 C 6.469612 9.701396 11.670427 1.157428 9.276440 32 H 3.324953 4.972411 6.095351 10.932454 2.140340 33 H 2.943042 2.741403 4.157413 9.412213 2.159262 34 H 4.036649 3.306757 3.916435 11.069209 2.190085 35 H 2.797770 5.294366 7.174465 9.315998 2.829230 36 H 4.062759 5.511819 6.988069 11.061811 2.770419 37 H 3.260694 6.392113 7.985248 10.147123 3.500217 38 H 3.783964 1.940636 4.073970 9.691627 1.941837 39 H 5.282355 3.550605 4.970820 11.523328 2.715781 40 H 7.563386 6.043119 5.768003 15.035118 4.718909 41 H 7.580662 5.294296 5.856828 13.992260 4.713363 42 H 6.379785 3.225871 2.149358 12.819476 4.014964 43 H 3.352576 7.361437 8.691630 7.730179 5.837371 44 H 7.104027 2.100445 2.149675 11.862933 4.965930 45 H 4.101934 8.321498 9.928312 5.627721 7.128801 46 H 2.453402 5.730515 7.872110 5.646260 4.809203 47 H 5.841967 9.704110 11.456615 3.487293 8.910261 48 H 4.845872 7.616710 9.747462 3.488951 7.208607 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904519 3.077187 0.000000 15 C 1.508080 2.906749 3.876381 2.488181 0.000000 16 C 3.152118 3.094144 1.391766 3.825855 4.481570 17 C 3.570613 3.639055 1.393806 3.635749 4.923973 18 C 3.676831 4.440500 5.910918 4.280959 2.220089 19 C 4.429687 4.394153 2.446938 4.845293 5.816627 20 C 4.740552 4.799803 2.435483 4.689424 6.171569 21 C 4.906245 2.534603 3.628618 6.128189 5.434307 22 C 3.915983 4.587318 6.198002 4.752701 2.437069 23 C 5.062493 5.077513 2.789383 5.183519 6.521023 24 C 4.943356 5.555393 7.045899 5.336023 3.586066 25 C 5.647306 3.482067 4.227171 6.576376 6.158371 26 C 6.168687 6.700516 8.340290 6.599754 4.727591 27 C 5.221017 5.785668 7.051770 5.389541 4.120839 28 C 7.358860 7.821099 9.440782 7.676077 5.973973 29 C 6.581535 7.050363 8.319519 6.659449 5.504700 30 C 7.539535 7.977007 9.435072 7.705149 6.302076 31 C 8.918546 9.301098 10.737501 9.016298 7.717571 32 H 1.092618 2.820449 2.629923 2.150230 2.108305 33 H 2.801477 1.090914 3.464446 4.148513 2.583274 34 H 2.761979 1.088466 2.830903 4.234241 3.117351 35 H 2.165059 4.180555 3.548266 1.089608 2.745076 36 H 2.173335 4.243957 2.709026 1.091597 3.443627 37 H 2.164289 4.701713 4.017139 1.092084 2.717121 38 H 3.225623 2.420311 2.734869 3.778463 3.760821 39 H 3.764697 3.876369 2.128195 3.649034 4.958598 40 H 5.137196 5.075628 3.422139 5.619723 6.451427 41 H 5.626339 5.709205 3.420811 5.397522 7.033206 42 H 5.096064 2.872842 3.941482 6.406525 5.613183 43 H 4.950038 5.467485 7.200235 5.791715 3.496165 44 H 6.496047 4.465613 5.023392 7.292472 6.999136 45 H 6.352844 6.887159 8.609809 6.898007 4.855228 46 H 4.568576 5.174368 6.202532 4.638862 3.713050 47 H 8.297403 8.728813 10.425965 8.646579 6.869734 48 H 7.043970 7.472231 8.564501 6.993456 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633072 6.826969 0.000000 19 C 1.381734 2.781346 7.990111 0.000000 20 C 2.750477 1.389601 8.157702 2.421299 0.000000 21 C 3.758050 4.310682 6.812336 4.515507 4.990854 22 C 6.652842 7.302861 1.365149 8.000040 8.562575 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907562 7.806798 1.474515 9.258160 9.173339 25 C 4.882507 4.336137 7.258656 5.549835 5.060477 26 C 9.118984 9.163329 2.508882 10.482222 10.525462 27 C 8.100502 7.582960 2.482650 9.404686 8.955319 28 C 10.311693 10.155801 3.777638 11.668612 11.532135 29 C 9.419449 8.749929 3.760813 10.707170 10.112898 30 C 10.450113 9.974528 4.269020 11.774567 11.348900 31 C 11.799239 11.195614 5.702844 13.109808 12.561094 32 H 2.730346 3.847405 4.308751 3.954225 4.807961 33 H 4.129572 4.489626 3.619980 5.458295 5.741313 34 H 2.886441 4.124124 4.769298 4.158721 5.113078 35 H 4.558219 3.852388 4.094872 5.580367 5.004121 36 H 3.371871 3.011335 5.346885 4.154534 3.853835 37 H 4.539819 4.635407 4.297712 5.500915 5.579125 38 H 4.019241 2.902836 4.940672 5.075035 4.221755 39 H 3.346577 1.082517 6.628923 3.863807 2.145902 40 H 2.150235 3.863638 8.634788 1.082349 3.406734 41 H 3.833451 2.163846 8.932684 3.394930 1.083091 42 H 3.696326 4.807679 7.076429 4.381756 5.368581 43 H 7.572351 8.342218 2.208862 8.907823 9.588275 44 H 5.767001 4.884361 7.970797 6.329744 5.514289 45 H 9.243742 9.554877 2.738304 10.607404 10.889559 46 H 7.335685 6.621383 2.669118 8.596817 7.983867 47 H 11.243945 11.186310 4.651801 12.608721 12.560751 48 H 9.755765 8.829144 4.627757 10.990577 10.160933 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 5.057522 8.841457 0.000000 24 C 7.795009 2.536578 9.798865 0.000000 25 C 2.090439 7.684996 5.602167 7.940377 0.000000 26 C 8.857054 3.024694 11.097468 1.399334 9.079461 27 C 7.922959 3.767707 9.755929 1.398603 7.709005 28 C 9.882776 4.405924 12.201026 2.419729 9.891884 29 C 9.052236 4.948741 10.989667 2.419707 8.645939 30 C 9.974135 5.208876 12.155767 2.794668 9.697484 31 C 11.198786 6.619079 13.430797 4.228509 10.770690 32 H 4.946456 4.216076 4.823775 5.691125 6.037473 33 H 3.196449 3.838681 6.118602 4.634800 3.873735 34 H 2.646112 4.602997 5.098848 6.028161 4.138328 35 H 6.405424 4.860639 5.737922 4.898916 6.527631 36 H 6.158837 5.777565 4.330534 6.398311 6.582416 37 H 7.007842 4.626081 5.936647 5.362707 7.594298 38 H 3.697727 5.684332 5.121587 5.621482 3.161266 39 H 4.699133 7.294505 3.367809 7.439035 4.285018 40 H 5.021351 8.493859 2.159851 9.967307 6.293845 41 H 5.777323 9.439223 2.140006 9.853096 5.529345 42 H 1.080589 6.935216 5.160542 8.175378 3.149344 43 H 7.616498 1.079278 9.812381 2.940954 8.493886 44 H 3.134861 8.510264 6.188784 8.512343 1.080665 45 H 9.031895 2.728237 11.339631 2.159880 9.482219 46 H 7.297820 4.030395 8.850709 2.142379 6.971311 47 H 10.747706 5.066261 13.191202 3.402144 10.819028 48 H 9.357967 5.889137 11.141964 3.402306 8.719112 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140780 8.073323 7.518206 8.387590 33 H 5.729875 4.912709 6.821122 6.148463 7.004346 34 H 7.064874 6.465932 8.276967 7.770628 8.591788 35 H 6.222863 4.700730 7.164996 5.885037 7.023166 36 H 7.680224 6.374546 8.740130 7.612951 8.713947 37 H 6.504146 5.571618 7.605239 6.821145 7.746580 38 H 6.953976 5.251526 7.800876 6.323484 7.529366 39 H 8.825413 7.036131 9.710150 8.110560 9.395155 40 H 11.131905 10.222931 12.367296 11.552775 12.563543 41 H 11.230148 9.506834 12.165123 10.587570 11.875856 42 H 9.166865 8.467343 10.273134 9.652325 10.497105 43 H 2.914286 4.308200 4.247705 5.307133 5.285076 44 H 9.651579 8.130524 10.352831 8.945668 10.031805 45 H 1.083786 3.397238 2.129445 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154803 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792683 0.000000 33 H 8.323102 3.266354 0.000000 34 H 9.955474 2.609230 1.777474 0.000000 35 H 8.269947 3.056908 4.252512 4.737694 0.000000 36 H 9.998098 2.499118 4.718432 4.534219 1.773728 37 H 9.061770 2.475842 4.855547 4.874937 1.772307 38 H 8.696787 4.038325 2.602115 3.469906 3.476148 39 H 10.547012 4.309738 4.531628 4.586281 3.548029 40 H 13.925703 4.478123 6.132918 4.635868 6.449527 41 H 13.025578 5.787445 6.596933 6.114255 5.567979 42 H 11.768309 4.908984 3.577191 2.545421 6.839445 43 H 6.624429 5.149971 4.681324 5.387660 5.914991 44 H 11.007308 6.968965 4.770269 5.190431 7.125862 45 H 4.580118 6.836562 5.939396 7.089131 6.680809 46 H 4.595369 5.573769 4.417259 5.955224 3.853159 47 H 2.673005 8.950171 7.712445 9.118786 8.180597 48 H 2.673250 8.046655 6.631934 8.289573 6.106260 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979984 4.813316 0.000000 39 H 3.160112 4.704806 2.417816 0.000000 40 H 4.958562 6.145947 6.051971 4.946065 0.000000 41 H 4.520969 6.285795 4.772442 2.497970 4.292602 42 H 6.427878 7.183818 4.527279 5.369687 4.667863 43 H 6.811897 5.585116 6.679969 8.355041 9.333355 44 H 7.265424 8.341873 3.684972 4.668811 7.108446 45 H 7.984116 6.705854 7.484066 9.328859 11.167684 46 H 5.550952 4.970020 4.332574 6.017773 9.468331 47 H 9.722222 8.513524 8.833313 10.767368 13.269075 48 H 7.862460 7.240293 6.401349 8.083088 11.894707 41 42 43 44 45 41 H 0.000000 42 H 6.243782 0.000000 43 H 10.483841 7.600808 0.000000 44 H 5.794007 4.164927 9.321548 0.000000 45 H 11.664730 9.218128 2.254600 10.136907 0.000000 46 H 8.489348 7.909503 4.778122 7.366661 4.288358 47 H 13.215225 11.089626 4.697718 11.287717 2.452659 48 H 10.532368 10.049682 6.327492 8.898075 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747195 0.0627363 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4847032189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000001 0.000001 -0.000003 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3500 3073. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1649 987. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000572 -0.000002732 -0.000002075 2 9 0.000000393 -0.000001972 -0.000000475 3 9 -0.000000316 0.000001178 0.000000332 4 8 -0.000000365 0.000001293 0.000000531 5 7 -0.000000277 -0.000000809 0.000002595 6 7 0.000000305 -0.000000287 -0.000001293 7 7 -0.000000107 0.000000339 0.000003255 8 7 0.000000090 -0.000000739 0.000004840 9 7 -0.000000359 0.000002116 -0.000000512 10 6 0.000000031 -0.000000037 0.000000223 11 6 0.000000031 -0.000000102 -0.000001457 12 6 0.000000217 -0.000001154 0.000001132 13 6 -0.000000093 0.000000433 0.000000128 14 6 -0.000000042 0.000000905 -0.000002470 15 6 0.000000121 -0.000000967 -0.000001327 16 6 0.000000170 -0.000000755 0.000000144 17 6 -0.000000255 0.000001750 0.000000613 18 6 0.000000108 -0.000000977 -0.000001556 19 6 0.000000061 -0.000000418 -0.000000046 20 6 -0.000000485 0.000001991 0.000000565 21 6 0.000000443 -0.000001662 0.000003649 22 6 0.000000593 -0.000002469 -0.000001767 23 6 -0.000000061 0.000000955 0.000000209 24 6 0.000000165 -0.000000426 -0.000001321 25 6 -0.000000360 0.000000107 0.000004662 26 6 0.000000221 -0.000001172 -0.000001657 27 6 -0.000000205 0.000000977 -0.000000648 28 6 0.000000107 -0.000000517 -0.000001369 29 6 -0.000000223 0.000001655 -0.000000647 30 6 -0.000000129 0.000000927 -0.000000902 31 6 -0.000000207 0.000001523 -0.000000844 32 1 0.000000262 -0.000001227 -0.000001746 33 1 0.000000175 -0.000001202 0.000001337 34 1 0.000000330 -0.000002228 0.000000910 35 1 -0.000000254 0.000001789 -0.000002127 36 1 -0.000000160 0.000001337 -0.000002441 37 1 0.000000043 0.000000601 -0.000003557 38 1 -0.000000260 0.000001419 0.000001590 39 1 -0.000000507 0.000002549 0.000000713 40 1 0.000000242 -0.000001298 -0.000000259 41 1 -0.000000595 0.000003078 0.000000815 42 1 0.000000329 -0.000002604 0.000003247 43 1 0.000000695 -0.000003272 -0.000001985 44 1 -0.000000393 0.000001076 0.000005408 45 1 0.000000460 -0.000002219 -0.000001961 46 1 -0.000000291 0.000001579 -0.000000582 47 1 0.000000264 -0.000001072 -0.000001656 48 1 -0.000000486 0.000002740 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005408 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000060 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 2.09D-11 DEPred=-2.92D-11 R=-7.17D-01 Trust test=-7.17D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-8.00874001D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058870D-03 Quartic linear search produced a step of -0.72263. Iteration 1 RMS(Cart)= 0.00002775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30143 -0.00000 -0.00000 0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 -0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 -0.00000 0.00000 2.84986 R21 2.06475 0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 -0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 0.00000 -0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 -0.00000 0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 0.00000 -0.00000 0.00000 2.04216 R43 2.61415 0.00000 -0.00000 0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 -0.00000 0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 -0.00000 0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 0.00000 0.00000 -0.00000 0.00000 2.70957 A1 1.56096 0.00000 0.00000 -0.00000 0.00000 1.56096 A2 1.87882 0.00000 -0.00000 0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 -0.00000 0.00000 0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 -0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 -0.00000 -0.00000 0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 -0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 -0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 -0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 -0.00000 0.00000 1.91768 A19 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 -0.00000 -0.00000 0.00000 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2.07788 -0.00000 -0.00000 0.00000 0.00000 2.07788 A40 2.04404 0.00000 0.00000 -0.00000 0.00000 2.04404 A41 2.16126 -0.00000 -0.00000 0.00000 -0.00000 2.16126 A42 2.13087 0.00000 0.00000 -0.00000 0.00000 2.13087 A43 2.05873 -0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 0.00000 -0.00000 -0.00000 -0.00000 1.99996 A46 2.07484 0.00000 0.00000 -0.00000 0.00000 2.07484 A47 2.20837 -0.00000 -0.00000 0.00000 0.00000 2.20837 A48 2.04485 0.00000 0.00000 -0.00000 0.00000 2.04485 A49 2.11276 0.00000 0.00000 -0.00000 0.00000 2.11276 A50 2.12558 -0.00000 -0.00000 0.00000 -0.00000 2.12558 A51 2.06758 -0.00000 -0.00000 0.00000 -0.00000 2.06758 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 0.00000 0.00000 -0.00000 0.00000 2.09294 A54 1.92813 -0.00000 0.00000 -0.00000 0.00000 1.92813 A55 2.14383 0.00000 0.00000 -0.00000 0.00000 2.14383 A56 2.21122 -0.00000 -0.00000 0.00000 -0.00000 2.21122 A57 1.92338 -0.00000 -0.00000 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-3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13728 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.435699D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743814 2.565065 2 9 0 -3.543919 -1.092406 1.743301 3 9 0 -7.012256 -1.094061 -1.394673 4 8 0 -0.864937 0.257852 -1.278694 5 7 0 -2.114357 2.041052 0.697290 6 7 0 1.541058 -1.028279 0.241959 7 7 0 -1.823956 2.732790 -0.429189 8 7 0 -3.466244 3.759423 0.714504 9 7 0 8.629824 0.991745 -1.645828 10 6 0 -1.554007 -0.222494 -0.148050 11 6 0 -0.891251 -1.574417 0.258626 12 6 0 -1.417119 0.803483 1.000086 13 6 0 -3.033842 -0.459022 -0.479765 14 6 0 -0.807058 -2.534076 -0.932215 15 6 0 0.474440 -1.399988 0.874067 16 6 0 -3.958614 -0.880216 0.471237 17 6 0 -3.520147 -0.263882 -1.771323 18 6 0 2.646803 -0.984804 1.067095 19 6 0 -5.295197 -1.101259 0.199434 20 6 0 -4.854827 -0.472600 -2.096987 21 6 0 -3.096006 2.667822 1.360358 22 6 0 2.403129 -1.339558 2.362628 23 6 0 -5.719283 -0.887649 -1.100526 24 6 0 3.942761 -0.568975 0.499844 25 6 0 -2.662319 3.750484 -0.374489 26 6 0 5.123737 -0.629075 1.248053 27 6 0 4.000779 -0.101276 -0.816963 28 6 0 6.329855 -0.228303 0.701873 29 6 0 5.202492 0.301137 -1.373914 30 6 0 6.374315 0.240212 -0.615024 31 6 0 7.622259 0.655916 -1.185751 32 1 0 -1.536904 -2.014339 1.022442 33 1 0 -0.359617 1.030091 1.143026 34 1 0 -1.830315 0.414694 1.928994 35 1 0 -0.148683 -2.126411 -1.698764 36 1 0 -1.794582 -2.698507 -1.367350 37 1 0 -0.410355 -3.498486 -0.607889 38 1 0 -1.055021 1.212135 -1.357837 39 1 0 -2.820807 0.053055 -2.534420 40 1 0 -5.976130 -1.427385 0.974967 41 1 0 -5.224458 -0.319171 -3.103425 42 1 0 -3.498490 2.302280 2.294198 43 1 0 3.089274 -1.380404 3.194720 44 1 0 -2.688813 4.508228 -1.144528 45 1 0 5.108267 -0.998516 2.266811 46 1 0 3.087397 -0.056857 -1.396436 47 1 0 7.239431 -0.279237 1.288898 48 1 0 5.237987 0.663890 -2.394654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417490 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623901 4.258238 6.295288 0.000000 5 N 5.099304 3.599492 6.180182 2.940300 0.000000 6 N 2.557119 5.302370 8.708735 3.123352 4.794808 7 N 5.967991 4.723358 6.518849 2.786878 1.353436 8 N 7.173854 4.960312 6.370175 4.795897 2.186479 9 N 9.346070 12.807415 15.782532 9.530155 11.046658 10 C 3.869294 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077863 6.358525 2.391914 3.841879 12 C 3.690882 2.944493 6.375037 2.407375 1.452379 13 C 5.021826 2.367145 4.131357 2.419989 2.912264 14 C 3.907879 4.089891 6.386861 2.813940 5.029524 15 C 1.747039 4.122788 7.828882 3.029314 4.309742 16 C 5.222602 1.354674 3.584980 3.732064 3.462109 17 C 6.261437 3.611038 3.609139 2.750460 3.658280 18 C 2.535371 6.228472 9.968433 4.402185 5.653424 19 C 6.520805 2.334647 2.342973 4.864077 4.498858 20 C 7.398282 4.104930 2.352436 4.137921 4.651517 21 C 5.973682 3.806124 6.089250 4.213100 1.340199 22 C 1.716439 5.984315 10.140367 5.146960 5.882989 23 C 7.482400 3.586292 1.341979 4.990851 4.980454 24 C 3.982001 7.607269 11.130018 5.192378 6.598477 25 C 7.103085 5.358715 6.590321 4.030713 2.090724 26 C 4.704289 8.694148 12.429101 6.560130 7.734529 27 C 4.972037 8.028684 11.072773 4.900751 6.654128 28 C 6.077264 9.966075 13.533549 7.478236 8.743838 29 C 6.288567 9.389286 12.294188 6.068330 7.800863 30 C 6.761108 10.281485 13.475474 7.269631 8.776260 31 C 8.190991 11.675594 14.740254 8.497034 10.013298 32 H 2.769561 2.323297 6.055480 3.302971 4.109182 33 H 3.307872 3.873642 7.430312 2.591607 2.073604 34 H 3.421675 2.289600 6.338423 3.353478 2.059810 35 H 4.373718 4.944149 6.947434 2.524716 5.193525 36 H 4.778756 3.913553 5.458856 3.100349 5.179616 37 H 3.806137 4.597449 7.070034 3.842747 5.940842 38 H 5.232128 4.595930 6.388156 0.976243 2.456184 39 H 6.478032 4.487078 4.492565 2.333285 3.859424 40 H 6.916148 2.572587 2.607653 5.834665 5.198121 41 H 8.356035 5.187761 2.591623 4.761095 5.448744 42 H 5.871202 3.439395 6.122862 4.886803 2.129362 43 H 2.452215 6.796234 11.098893 6.191211 6.709791 44 H 8.040896 6.359077 7.080987 4.627118 3.131971 45 H 4.434234 8.668518 12.661859 7.058911 7.991788 46 H 4.900545 7.409767 10.152772 3.966591 5.986915 47 H 6.776526 10.823509 14.525015 8.518319 9.655417 48 H 7.110702 9.865552 12.416071 6.217388 8.094051 6 7 8 9 10 6 N 0.000000 7 N 5.091110 0.000000 8 N 6.943952 2.249249 0.000000 9 N 7.608866 10.667378 12.631154 0.000000 10 C 3.221929 2.980875 4.500701 10.364754 0.000000 11 C 2.492925 4.460388 5.940393 10.043057 1.559592 12 C 3.561028 2.435276 3.608053 10.391216 1.545828 13 C 4.666331 3.413802 4.405511 11.811246 1.534891 14 C 3.026509 5.387670 7.027878 10.099277 2.552696 15 C 1.294373 4.905196 6.494149 8.864566 2.558479 16 C 5.506440 4.292010 4.672030 12.901743 2.568706 17 C 5.500309 3.695731 4.729611 12.215324 2.549987 18 C 1.380366 6.003920 7.746054 6.860265 4.438975 19 C 6.836777 5.210049 5.218869 14.201826 3.858688 20 C 6.832773 4.716169 5.267131 13.571428 3.841395 21 C 6.034429 2.196545 1.321286 12.220534 3.606519 22 C 2.310259 6.499731 7.947670 7.763660 4.817703 23 C 7.384754 5.360209 5.474103 14.481932 4.324253 24 C 2.458788 6.709678 8.583382 5.385937 5.545654 25 C 6.394135 1.319677 1.353617 11.693564 4.130882 26 C 3.742617 7.898463 9.660816 4.826412 6.834229 27 C 2.833881 6.489209 8.544403 4.828019 5.596230 28 C 4.876890 8.748257 10.576656 3.505721 7.929545 29 C 4.217166 7.495092 9.563901 3.506777 6.886741 30 C 5.069898 8.570830 10.535136 2.591270 7.955530 31 C 6.469612 9.701380 11.670374 1.157428 9.276438 32 H 3.324954 4.972411 6.095368 10.932454 2.140340 33 H 2.943022 2.741411 4.157404 9.412185 2.159263 34 H 4.036635 3.306757 3.916435 11.069185 2.190084 35 H 2.797772 5.294355 7.174476 9.316002 2.829231 36 H 4.062762 5.511805 6.988092 11.061815 2.770417 37 H 3.260702 6.392105 7.985263 10.147134 3.500217 38 H 3.783970 1.940628 4.073974 9.691632 1.941837 39 H 5.282370 3.550590 4.970841 11.523354 2.715782 40 H 7.563380 6.043117 5.768046 15.035114 4.718909 41 H 7.580675 5.294281 5.856862 13.992291 4.713364 42 H 6.379762 3.225871 2.149358 12.819411 4.014981 43 H 3.352576 7.361447 8.691611 7.730181 5.837373 44 H 7.104018 2.100444 2.149675 11.862904 4.965932 45 H 4.101938 8.321465 9.928236 5.627721 7.128791 46 H 2.453398 5.730539 7.872119 5.646261 4.809213 47 H 5.841968 9.704077 11.456534 3.487292 8.910252 48 H 4.845869 7.616721 9.747452 3.488951 7.208612 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529362 0.000000 14 C 1.531709 3.904518 3.077194 0.000000 15 C 1.508080 2.906744 3.876380 2.488181 0.000000 16 C 3.152116 3.094143 1.391766 3.825864 4.481563 17 C 3.570615 3.639053 1.393805 3.635758 4.923977 18 C 3.676832 4.440487 5.910918 4.280962 2.220089 19 C 4.429686 4.394152 2.446938 4.845305 5.816621 20 C 4.740553 4.799801 2.435483 4.689436 6.171572 21 C 4.906256 2.534603 3.628646 6.128206 5.434302 22 C 3.915983 4.587313 6.197999 4.752700 2.437069 23 C 5.062493 5.077511 2.789383 5.183532 6.521021 24 C 4.943356 5.555375 7.045900 5.336027 3.586066 25 C 5.647308 3.482068 4.227181 6.576377 6.158369 26 C 6.168689 6.700486 8.340286 6.599767 4.727593 27 C 5.221015 5.785662 7.051779 5.389536 4.120838 28 C 7.358863 7.821068 9.440779 7.676089 5.973975 29 C 6.581534 7.050353 8.319527 6.659445 5.504699 30 C 7.539535 7.976986 9.435075 7.705154 6.302077 31 C 8.918546 9.301076 10.737504 9.016303 7.717571 32 H 1.092618 2.820456 2.629917 2.150229 2.108304 33 H 2.801476 1.090914 3.464447 4.148508 2.583268 34 H 2.761980 1.088466 2.830897 4.234243 3.117345 35 H 2.165059 4.180551 3.548279 1.089608 2.745075 36 H 2.173335 4.243957 2.709034 1.091597 3.443627 37 H 2.164290 4.701712 4.017143 1.092084 2.717122 38 H 3.225623 2.420312 2.734869 3.778456 3.760828 39 H 3.764699 3.876367 2.128195 3.649040 4.958606 40 H 5.137194 5.075627 3.422139 5.619734 6.451418 41 H 5.626341 5.709202 3.420811 5.397534 7.033210 42 H 5.096080 2.872842 3.941517 6.406550 5.613175 43 H 4.950037 5.467482 7.200231 5.791714 3.496165 44 H 6.496048 4.465614 5.023398 7.292470 6.999136 45 H 6.352849 6.887122 8.609801 6.898027 4.855231 46 H 4.568573 5.174376 6.202546 4.638846 3.713048 47 H 8.297406 8.728777 10.425959 8.646596 6.869735 48 H 7.043967 7.472228 8.564513 6.993446 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633062 6.826977 0.000000 19 C 1.381734 2.781346 7.990103 0.000000 20 C 2.750477 1.389601 8.157709 2.421299 0.000000 21 C 3.758085 4.310708 6.812307 4.515546 4.990885 22 C 6.652829 7.302864 1.365150 8.000026 8.562576 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907554 7.806809 1.474515 9.258155 9.173351 25 C 4.882522 4.336144 7.258643 5.549851 5.060487 26 C 9.118970 9.163337 2.508883 10.482211 10.525470 27 C 8.100503 7.582980 2.482649 9.404690 8.955340 28 C 10.311681 10.155811 3.777638 11.668604 11.532146 29 C 9.419450 8.749949 3.760813 10.707175 10.112920 30 C 10.450107 9.974543 4.269020 11.774565 11.348918 31 C 11.799235 11.195631 5.702845 13.109808 12.561114 32 H 2.730337 3.847399 4.308751 3.954216 4.807953 33 H 4.129571 4.489627 3.619963 5.458293 5.741314 34 H 2.886434 4.124117 4.769282 4.158713 5.113070 35 H 4.558232 3.852408 4.094873 5.580385 5.004144 36 H 3.371887 3.011340 5.346887 4.154554 3.853846 37 H 4.539823 4.635412 4.297719 5.500922 5.579133 38 H 4.019241 2.902834 4.940681 5.075035 4.221753 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634775 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696374 4.807714 7.076393 4.381811 5.368623 43 H 7.572336 8.342221 2.208862 8.907806 9.588275 44 H 5.767012 4.884365 7.970788 6.329756 5.514295 45 H 9.243723 9.554881 2.738305 10.607387 10.889562 46 H 7.335693 6.621407 2.669118 8.596828 7.983892 47 H 11.243930 11.186318 4.651801 12.608709 12.560759 48 H 9.755771 8.829169 4.627757 10.990587 10.160960 21 22 23 24 25 21 C 0.000000 22 C 6.877799 0.000000 23 C 5.057559 8.841450 0.000000 24 C 7.794971 2.536578 9.798869 0.000000 25 C 2.090439 7.684992 5.602181 7.940357 0.000000 26 C 8.856993 3.024693 11.097467 1.399334 9.079420 27 C 7.922940 3.767708 9.755942 1.398602 7.709003 28 C 9.882711 4.405924 12.201029 2.419729 9.891840 29 C 9.052209 4.948743 10.989682 2.419708 8.645929 30 C 9.974086 5.208877 12.155776 2.794668 9.697454 31 C 11.198734 6.619080 13.430808 4.228510 10.770657 32 H 4.946475 4.216075 4.823766 5.691125 6.037480 33 H 3.196438 3.838676 6.118601 4.634776 3.873735 34 H 2.646111 4.602987 5.098839 6.028141 4.138328 35 H 6.405436 4.860637 5.737944 4.898918 6.527631 36 H 6.158862 5.777565 4.330552 6.398314 6.582418 37 H 7.007857 4.626082 5.936655 5.362717 7.594300 38 H 3.697732 5.684346 5.121586 5.621490 3.161265 39 H 4.699152 7.294516 3.367809 7.439054 4.285021 40 H 5.021391 8.493839 2.159851 9.967297 6.293863 41 H 5.777352 9.439227 2.140006 9.853113 5.529353 42 H 1.080589 6.935184 5.160593 8.175330 3.149344 43 H 7.616475 1.079278 9.812371 2.940955 8.493885 44 H 3.134861 8.510265 6.188794 8.512327 1.080665 45 H 9.031820 2.728234 11.339625 2.159880 9.482166 46 H 7.297825 4.030397 8.850728 2.142379 6.971331 47 H 10.747628 5.066260 13.191201 3.402144 10.818972 48 H 9.357953 5.889139 11.141984 3.402306 8.719115 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806908 6.140778 8.073325 7.518205 8.387591 33 H 5.729838 4.912699 6.821085 6.148448 7.004319 34 H 7.064841 6.465924 8.276934 7.770616 8.591765 35 H 6.222875 4.700722 7.165007 5.885031 7.023169 36 H 7.680236 6.374539 8.740141 7.612946 8.713951 37 H 6.504170 5.571612 7.605262 6.821142 7.746591 38 H 6.953975 5.251543 7.800875 6.323499 7.529371 39 H 8.825429 7.036158 9.710168 8.110588 9.395179 40 H 11.131888 10.222931 12.367281 11.552775 12.563537 41 H 11.230163 9.506860 12.165142 10.587599 11.875882 42 H 9.166792 8.467316 10.273058 9.652290 10.497046 43 H 2.914283 4.308203 4.247704 5.307136 5.285078 44 H 9.651542 8.130527 10.352791 8.945665 10.031780 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792683 0.000000 33 H 8.323074 3.266359 0.000000 34 H 9.955450 2.609239 1.777474 0.000000 35 H 8.269950 3.056907 4.252502 4.737693 0.000000 36 H 9.998102 2.499119 4.718428 4.534224 1.773728 37 H 9.061781 2.475840 4.855543 4.874940 1.772307 38 H 8.696792 4.038326 2.602123 3.469906 3.476143 39 H 10.547037 4.309733 4.531630 4.586275 3.548047 40 H 13.925697 4.478114 6.132916 4.635861 6.449544 41 H 13.025606 5.787438 6.596934 6.114246 5.568004 42 H 11.768247 4.909010 3.577175 2.545420 6.839463 43 H 6.624431 5.149969 4.681323 5.387652 5.914988 44 H 11.007280 6.968969 4.770271 5.190431 7.125859 45 H 4.580118 6.836567 5.939351 7.089091 6.680828 46 H 4.595369 5.573765 4.417265 5.955228 3.853138 47 H 2.673005 8.950174 7.712402 9.118747 8.180612 48 H 2.673250 8.046652 6.631927 8.289568 6.106248 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979970 4.813311 0.000000 39 H 3.160108 4.704811 2.417812 0.000000 40 H 4.958583 6.145953 6.051971 4.946065 0.000000 41 H 4.520978 6.285804 4.772440 2.497970 4.292602 42 H 6.427917 7.183841 4.527286 5.369713 4.667920 43 H 6.811896 5.585115 6.679986 8.355053 9.333331 44 H 7.265420 8.341872 3.684970 4.668810 7.108461 45 H 7.984136 6.705889 7.484061 9.328871 11.167662 46 H 5.550935 4.969999 4.332604 6.017804 9.468338 47 H 9.722238 8.513554 8.833307 10.767384 13.269056 48 H 7.862449 7.240282 6.401368 8.083120 11.894714 41 42 43 44 45 41 H 0.000000 42 H 6.243821 0.000000 43 H 10.483844 7.600772 0.000000 44 H 5.794011 4.164927 9.321552 0.000000 45 H 11.664740 9.218041 2.254593 10.136859 0.000000 46 H 8.489378 7.909501 4.778126 7.366686 4.288358 47 H 13.215242 11.089536 4.697715 11.287666 2.452658 48 H 10.532403 10.049661 6.327496 8.898084 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747191 0.0627364 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4844510846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000001 -0.000002 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 67. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2801 2618. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 3500 3073. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000558 -0.000002736 -0.000001977 2 9 0.000000351 -0.000002018 -0.000000376 3 9 -0.000000233 0.000001183 0.000000334 4 8 -0.000000273 0.000001279 0.000000552 5 7 0.000000196 -0.000000800 0.000002794 6 7 0.000000189 -0.000000263 -0.000001312 7 7 -0.000000271 0.000000334 0.000003329 8 7 0.000000046 -0.000000862 0.000004748 9 7 -0.000000425 0.000002080 -0.000000530 10 6 -0.000000025 0.000000041 0.000000206 11 6 0.000000087 -0.000000271 -0.000001396 12 6 0.000000107 -0.000001167 0.000001216 13 6 -0.000000086 0.000000399 0.000000074 14 6 -0.000000081 0.000000903 -0.000002487 15 6 0.000000209 -0.000000963 -0.000001404 16 6 0.000000083 -0.000000709 0.000000015 17 6 -0.000000316 0.000001717 0.000000554 18 6 0.000000175 -0.000001085 -0.000001539 19 6 0.000000128 -0.000000440 0.000000010 20 6 -0.000000427 0.000002009 0.000000575 21 6 0.000000120 -0.000001706 0.000003478 22 6 0.000000545 -0.000002398 -0.000001797 23 6 -0.000000169 0.000000946 0.000000202 24 6 0.000000142 -0.000000386 -0.000001293 25 6 -0.000000271 0.000000329 0.000004670 26 6 0.000000274 -0.000001188 -0.000001626 27 6 -0.000000176 0.000001051 -0.000000793 28 6 0.000000116 -0.000000555 -0.000001300 29 6 -0.000000370 0.000001642 -0.000000643 30 6 -0.000000177 0.000000894 -0.000000904 31 6 -0.000000080 0.000001584 -0.000000800 32 1 0.000000340 -0.000001163 -0.000001735 33 1 0.000000193 -0.000001252 0.000001230 34 1 0.000000401 -0.000002148 0.000000916 35 1 -0.000000253 0.000001791 -0.000002145 36 1 -0.000000155 0.000001355 -0.000002422 37 1 0.000000024 0.000000614 -0.000003552 38 1 -0.000000312 0.000001386 0.000001612 39 1 -0.000000493 0.000002562 0.000000710 40 1 0.000000238 -0.000001297 -0.000000244 41 1 -0.000000603 0.000003074 0.000000790 42 1 0.000000374 -0.000002588 0.000003260 43 1 0.000000688 -0.000003277 -0.000001981 44 1 -0.000000407 0.000001083 0.000005426 45 1 0.000000490 -0.000002245 -0.000001987 46 1 -0.000000263 0.000001601 -0.000000569 47 1 0.000000287 -0.000001110 -0.000001646 48 1 -0.000000495 0.000002772 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005426 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000033 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -2.09D-11 DEPred=-2.44D-11 R= 8.59D-01 Trust test= 8.59D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.56712329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 -0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 -0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 -0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 -0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 0.00000 0.00000 0.00000 0.00000 2.07789 A40 2.04404 -0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 -0.00000 0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 0.00000 0.00000 0.00000 0.00000 2.13087 A43 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A45 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A46 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 -0.00000 0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 -0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A55 2.14383 -0.00000 0.00000 0.00000 0.00000 2.14383 A56 2.21122 -0.00000 0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 -0.00000 0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 0.00000 0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 -0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 0.00000 0.00000 0.00000 0.00000 2.13127 A63 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A65 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 -0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A75 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09935 A77 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A78 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A79 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A80 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A81 2.09363 -0.00000 0.00000 0.00000 0.00000 2.09363 A82 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00652 -0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.12154 0.00000 0.00000 0.00000 0.00000 3.12155 D3 -0.00447 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D4 3.13166 -0.00000 0.00000 -0.00001 -0.00001 3.13165 D5 -2.81276 0.00000 0.00000 -0.00000 -0.00000 -2.81276 D6 -0.73142 -0.00000 0.00000 -0.00000 -0.00000 -0.73142 D7 1.38945 -0.00000 0.00000 -0.00000 -0.00000 1.38945 D8 3.11485 0.00000 0.00000 0.00000 0.00000 3.11486 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98063 0.00000 0.00000 0.00000 0.00000 -0.98063 D11 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0.00000 1.14213 D48 -3.09324 0.00000 0.00000 0.00000 0.00000 -3.09324 D49 0.05333 0.00000 0.00000 0.00000 0.00000 0.05333 D50 1.13171 0.00000 0.00000 0.00000 0.00000 1.13171 D51 -2.00490 0.00000 0.00000 0.00000 0.00000 -2.00490 D52 -0.98601 0.00000 0.00000 0.00000 0.00000 -0.98601 D53 2.16056 -0.00000 0.00000 0.00000 0.00000 2.16056 D54 1.12515 -0.00000 0.00000 0.00000 0.00000 1.12515 D55 -0.97777 -0.00000 0.00000 0.00000 0.00000 -0.97776 D56 -3.06705 -0.00000 0.00000 0.00000 0.00000 -3.06704 D57 -1.07359 -0.00000 0.00000 0.00000 0.00000 -1.07358 D58 3.10669 -0.00000 0.00000 0.00000 0.00000 3.10669 D59 1.01741 -0.00000 0.00000 0.00000 0.00000 1.01741 D60 -3.11878 0.00000 0.00000 0.00000 0.00000 -3.11878 D61 1.06149 0.00000 0.00000 0.00000 0.00000 1.06149 D62 -1.02779 0.00000 0.00000 0.00000 0.00000 -1.02779 D63 1.94482 0.00000 0.00000 0.00001 0.00001 1.94483 D64 -1.22666 0.00000 0.00000 0.00001 0.00001 -1.22665 D65 -2.15645 0.00000 0.00000 0.00001 0.00001 -2.15644 D66 0.95526 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00514 D104 -3.12904 0.00000 0.00000 0.00001 0.00001 -3.12904 D105 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D108 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13150 0.00000 0.00000 -0.00000 -0.00000 3.13150 D112 -0.00646 0.00000 0.00000 -0.00000 -0.00000 -0.00647 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.750239D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743822 2.565070 2 9 0 -3.543922 -1.092384 1.743311 3 9 0 -7.012261 -1.094052 -1.394661 4 8 0 -0.864934 0.257827 -1.278702 5 7 0 -2.114341 2.041052 0.697270 6 7 0 1.541054 -1.028289 0.241963 7 7 0 -1.823944 2.732776 -0.429219 8 7 0 -3.466217 3.759432 0.714476 9 7 0 8.629806 0.991794 -1.645814 10 6 0 -1.554005 -0.222505 -0.148053 11 6 0 -0.891254 -1.574428 0.258634 12 6 0 -1.417109 0.803481 1.000074 13 6 0 -3.033842 -0.459029 -0.479763 14 6 0 -0.807065 -2.534096 -0.932200 15 6 0 0.474438 -1.399999 0.874073 16 6 0 -3.958616 -0.880206 0.471245 17 6 0 -3.520147 -0.263899 -1.771323 18 6 0 2.646799 -0.984812 1.067097 19 6 0 -5.295200 -1.101243 0.199445 20 6 0 -4.854829 -0.472613 -2.096984 21 6 0 -3.095982 2.667833 1.360338 22 6 0 2.403129 -1.339562 2.362631 23 6 0 -5.719286 -0.887645 -1.100518 24 6 0 3.942755 -0.568975 0.499846 25 6 0 -2.662300 3.750478 -0.374521 26 6 0 5.123743 -0.629140 1.248033 27 6 0 4.000759 -0.101203 -0.816936 28 6 0 6.329858 -0.228355 0.701855 29 6 0 5.202469 0.301222 -1.373883 30 6 0 6.374303 0.240236 -0.615016 31 6 0 7.622245 0.655952 -1.185738 32 1 0 -1.536908 -2.014341 1.022454 33 1 0 -0.359605 1.030086 1.143008 34 1 0 -1.830303 0.414702 1.928987 35 1 0 -0.148686 -2.126441 -1.698751 36 1 0 -1.794589 -2.698524 -1.367337 37 1 0 -0.410369 -3.498507 -0.607865 38 1 0 -1.055015 1.212110 -1.357853 39 1 0 -2.820805 0.053024 -2.534423 40 1 0 -5.976136 -1.427357 0.974981 41 1 0 -5.224459 -0.319192 -3.103424 42 1 0 -3.498463 2.302304 2.294184 43 1 0 3.089274 -1.380399 3.194723 44 1 0 -2.688793 4.508214 -1.144567 45 1 0 5.108283 -0.998643 2.266767 46 1 0 3.087368 -0.056737 -1.396391 47 1 0 7.239443 -0.279339 1.288862 48 1 0 5.237954 0.664033 -2.394603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417496 0.000000 3 F 8.735703 4.677205 0.000000 4 O 4.623905 4.258239 6.295287 0.000000 5 N 5.099310 3.599489 6.180182 2.940301 0.000000 6 N 2.557119 5.302370 8.708734 3.123347 4.794796 7 N 5.967999 4.723353 6.518843 2.786879 1.353436 8 N 7.173859 4.960308 6.370179 4.795901 2.186479 9 N 9.346068 12.807405 15.782525 9.530141 11.046615 10 C 3.869298 2.879881 5.666231 1.408511 2.480370 11 C 2.834293 3.077869 6.358526 2.391914 3.841879 12 C 3.690887 2.944493 6.375038 2.407375 1.452379 13 C 5.021829 2.367146 4.131356 2.419989 2.912265 14 C 3.907876 4.089899 6.386866 2.813937 5.029524 15 C 1.747038 4.122792 7.828883 3.029314 4.309740 16 C 5.222607 1.354674 3.584979 3.732064 3.462107 17 C 6.261438 3.611038 3.609139 2.750459 3.658283 18 C 2.535371 6.228472 9.968431 4.402181 5.653413 19 C 6.520809 2.334647 2.342973 4.864077 4.498856 20 C 7.398284 4.104931 2.352436 4.137920 4.651519 21 C 5.973686 3.806120 6.089256 4.213103 1.340199 22 C 1.716439 5.984318 10.140368 5.146960 5.882985 23 C 7.482403 3.586292 1.341978 4.990850 4.980455 24 C 3.982000 7.607266 11.130015 5.192371 6.598457 25 C 7.103093 5.358711 6.590319 4.030716 2.090725 26 C 4.704288 8.694153 12.429101 6.560134 7.734541 27 C 4.972035 8.028668 11.072765 4.900725 6.654061 28 C 6.077262 9.966077 13.533548 7.478236 8.743839 29 C 6.288566 9.389269 12.294179 6.068305 7.800794 30 C 6.761106 10.281477 13.475469 7.269619 8.776225 31 C 8.190989 11.675585 14.740248 8.497021 10.013258 32 H 2.769561 2.323304 6.055482 3.302971 4.109183 33 H 3.307880 3.873643 7.430313 2.591606 2.073604 34 H 3.421679 2.289600 6.338426 3.353478 2.059810 35 H 4.373713 4.944157 6.947443 2.524715 5.193525 36 H 4.778755 3.913563 5.458862 3.100343 5.179616 37 H 3.806133 4.597456 7.070036 3.842745 5.940842 38 H 5.232133 4.595929 6.388154 0.976243 2.456185 39 H 6.478032 4.487078 4.492565 2.333283 3.859428 40 H 6.916154 2.572587 2.607651 5.834665 5.198119 41 H 8.356037 5.187761 2.591623 4.761094 5.448748 42 H 5.871205 3.439395 6.122874 4.886806 2.129362 43 H 2.452216 6.796237 11.098894 6.191210 6.709785 44 H 8.040904 6.359071 7.080982 4.627120 3.131972 45 H 4.434232 8.668531 12.661861 7.058923 7.991831 46 H 4.900544 7.409743 10.152759 3.966547 5.986811 47 H 6.776525 10.823517 14.525017 8.518325 9.655438 48 H 7.110701 9.865529 12.416058 6.217354 8.093955 6 7 8 9 10 6 N 0.000000 7 N 5.091101 0.000000 8 N 6.943939 2.249248 0.000000 9 N 7.608866 10.667334 12.631095 0.000000 10 C 3.221924 2.980874 4.500703 10.364740 0.000000 11 C 2.492924 4.460388 5.940394 10.043058 1.559592 12 C 3.561017 2.435277 3.608054 10.391183 1.545828 13 C 4.666328 3.413800 4.405515 11.811234 1.534892 14 C 3.026512 5.387669 7.027881 10.099291 2.552696 15 C 1.294373 4.905197 6.494147 8.864567 2.558479 16 C 5.506439 4.292005 4.672029 12.901733 2.568707 17 C 5.500306 3.695729 4.729619 12.215314 2.549987 18 C 1.380366 6.003913 7.746041 6.860264 4.438970 19 C 6.836776 5.210043 5.218869 14.201817 3.858688 20 C 6.832771 4.716166 5.267139 13.571419 3.841396 21 C 6.034417 2.196545 1.321286 12.220482 3.606521 22 C 2.310260 6.499732 7.947664 7.763657 4.817703 23 C 7.384753 5.360204 5.474107 14.481923 4.324253 24 C 2.458788 6.709661 8.583358 5.385936 5.545646 25 C 6.394126 1.319677 1.353617 11.693510 4.130883 26 C 3.742614 7.898481 9.660830 4.826412 6.834232 27 C 2.833885 6.489140 8.544323 4.828018 5.596206 28 C 4.876888 8.748263 10.576657 3.505721 7.929544 29 C 4.217169 7.495020 9.563815 3.506776 6.886718 30 C 5.069898 8.570796 10.535090 2.591270 7.955518 31 C 6.469612 9.701341 11.670321 1.157428 9.276425 32 H 3.324954 4.972411 6.095370 10.932456 2.140340 33 H 2.943008 2.741413 4.157404 9.412147 2.159263 34 H 4.036623 3.306757 3.916435 11.069152 2.190084 35 H 2.797772 5.294355 7.174480 9.316014 2.829233 36 H 4.062763 5.511801 6.988095 11.061827 2.770416 37 H 3.260711 6.392104 7.985265 10.147163 3.500217 38 H 3.783962 1.940629 4.073977 9.691606 1.941836 39 H 5.282364 3.550590 4.970851 11.523342 2.715780 40 H 7.563380 6.043111 5.768044 15.035106 4.718910 41 H 7.580673 5.294279 5.856872 13.992283 4.713364 42 H 6.379749 3.225871 2.149358 12.819358 4.014984 43 H 3.352576 7.361446 8.691602 7.730175 5.837372 44 H 7.104008 2.100444 2.149676 11.862847 4.965933 45 H 4.101930 8.321514 9.928289 5.627722 7.128802 46 H 2.453406 5.730427 7.871999 5.646260 4.809176 47 H 5.841966 9.704103 11.456558 3.487293 8.910257 48 H 4.845874 7.616616 9.747330 3.488950 7.208581 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525872 2.529363 0.000000 14 C 1.531710 3.904518 3.077197 0.000000 15 C 1.508080 2.906742 3.876380 2.488182 0.000000 16 C 3.152119 3.094144 1.391767 3.825871 4.481565 17 C 3.570614 3.639054 1.393805 3.635758 4.923977 18 C 3.676831 4.440477 5.910915 4.280963 2.220089 19 C 4.429689 4.394153 2.446938 4.845312 5.816623 20 C 4.740554 4.799802 2.435483 4.689438 6.171572 21 C 4.906257 2.534603 3.628650 6.128208 5.434299 22 C 3.915984 4.587310 6.197999 4.752701 2.437069 23 C 5.062495 5.077512 2.789383 5.183537 6.521022 24 C 4.943356 5.555358 7.045895 5.336032 3.586066 25 C 5.647310 3.482068 4.227181 6.576379 6.158369 26 C 6.168685 6.700494 8.340288 6.599754 4.727590 27 C 5.221019 5.785609 7.051761 5.389566 4.120840 28 C 7.358860 7.821068 9.440779 7.676082 5.973973 29 C 6.581538 7.050301 8.319510 6.659475 5.504702 30 C 7.539536 7.976958 9.435066 7.705165 6.302077 31 C 8.918547 9.301046 10.737494 9.016316 7.717572 32 H 1.092618 2.820457 2.629918 2.150230 2.108304 33 H 2.801475 1.090914 3.464447 4.148506 2.583266 34 H 2.761979 1.088466 2.830899 4.234243 3.117340 35 H 2.165059 4.180550 3.548284 1.089608 2.745073 36 H 2.173335 4.243957 2.709036 1.091597 3.443627 37 H 2.164289 4.701712 4.017144 1.092084 2.717124 38 H 3.225623 2.420312 2.734868 3.778454 3.760828 39 H 3.764696 3.876367 2.128194 3.649036 4.958604 40 H 5.137198 5.075628 3.422139 5.619743 6.451421 41 H 5.626341 5.709204 3.420811 5.397535 7.033211 42 H 5.096082 2.872843 3.941525 6.406555 5.613172 43 H 4.950038 5.467477 7.200231 5.791715 3.496165 44 H 6.496049 4.465614 5.023398 7.292471 6.999137 45 H 6.352840 6.887154 8.609809 6.897995 4.855224 46 H 4.568580 5.174295 6.202520 4.638899 3.713053 47 H 8.297401 8.728791 10.425963 8.646579 6.869733 48 H 7.043974 7.472157 8.564490 6.993490 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633061 6.826973 0.000000 19 C 1.381734 2.781346 7.990102 0.000000 20 C 2.750478 1.389601 8.157707 2.421299 0.000000 21 C 3.758086 4.310716 6.812293 4.515548 4.990893 22 C 6.652830 7.302864 1.365150 8.000027 8.562576 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907550 7.806804 1.474515 9.258151 9.173347 25 C 4.882519 4.336148 7.258633 5.549847 5.060489 26 C 9.118974 9.163337 2.508882 10.482213 10.525470 27 C 8.100489 7.582965 2.482650 9.404678 8.955328 28 C 10.311682 10.155809 3.777637 11.668604 11.532145 29 C 9.419435 8.749934 3.760813 10.707162 10.112909 30 C 10.450100 9.974535 4.269020 11.774558 11.348911 31 C 11.799226 11.195622 5.702844 13.109800 12.561107 32 H 2.730342 3.847398 4.308751 3.954219 4.807954 33 H 4.129572 4.489627 3.619950 5.458294 5.741314 34 H 2.886436 4.124119 4.769270 4.158715 5.113073 35 H 4.558240 3.852412 4.094870 5.580393 5.004150 36 H 3.371895 3.011337 5.346887 4.154563 3.853847 37 H 4.539827 4.635411 4.297725 5.500927 5.579133 38 H 4.019240 2.902832 4.940676 5.075032 4.221752 39 H 3.346577 1.082517 6.628933 3.863807 2.145903 40 H 2.150235 3.863638 8.634776 1.082349 3.406734 41 H 3.833452 2.163846 8.932693 3.394930 1.083091 42 H 3.696379 4.807725 7.076378 4.381818 5.368636 43 H 7.572337 8.342220 2.208862 8.907807 9.588275 44 H 5.767008 4.884367 7.970780 6.329750 5.514294 45 H 9.243732 9.554884 2.738302 10.607394 10.889564 46 H 7.335670 6.621385 2.669118 8.596809 7.983875 47 H 11.243935 11.186320 4.651801 12.608713 12.560761 48 H 9.755750 8.829149 4.627757 10.990570 10.160945 21 22 23 24 25 21 C 0.000000 22 C 6.877792 0.000000 23 C 5.057565 8.841451 0.000000 24 C 7.794947 2.536577 9.798865 0.000000 25 C 2.090439 7.684990 5.602180 7.940336 0.000000 26 C 8.857004 3.024694 11.097468 1.399334 9.079438 27 C 7.922867 3.767705 9.755931 1.398603 7.708925 28 C 9.882710 4.405923 12.201028 2.419729 9.891845 29 C 9.052132 4.948739 10.989671 2.419707 8.645847 30 C 9.974044 5.208874 12.155770 2.794667 9.697414 31 C 11.198686 6.619077 13.430801 4.228509 10.770609 32 H 4.946477 4.216075 4.823768 5.691126 6.037482 33 H 3.196437 3.838673 6.118601 4.634755 3.873736 34 H 2.646111 4.602981 5.098842 6.028123 4.138329 35 H 6.405438 4.860633 5.737952 4.898919 6.527634 36 H 6.158866 5.777566 4.330557 6.398317 6.582418 37 H 7.007859 4.626085 5.936658 5.362730 7.594301 38 H 3.697734 5.684346 5.121584 5.621478 3.161268 39 H 4.699161 7.294513 3.367809 7.439047 4.285027 40 H 5.021391 8.493842 2.159850 9.967295 6.293857 41 H 5.777361 9.439227 2.140006 9.853109 5.529356 42 H 1.080589 6.935175 5.160604 8.175305 3.149344 43 H 7.616466 1.079278 9.812372 2.940953 8.493880 44 H 3.134861 8.510264 6.188790 8.512307 1.080665 45 H 9.031867 2.728237 11.339629 2.159879 9.482220 46 H 7.297716 4.030393 8.850712 2.142379 6.971211 47 H 10.747648 5.066260 13.191203 3.402144 10.819000 48 H 9.357846 5.889135 11.141969 3.402306 8.718995 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420775 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140783 8.073322 7.518209 8.387592 33 H 5.729848 4.912634 6.821085 6.148386 7.004287 34 H 7.064847 6.465875 8.276932 7.770567 8.591738 35 H 6.222857 4.700753 7.164995 5.885061 7.023178 36 H 7.680223 6.374565 8.740133 7.612971 8.713960 37 H 6.504154 5.571664 7.605256 6.821193 7.746614 38 H 6.953984 5.251498 7.800877 6.323454 7.529351 39 H 8.825427 7.036142 9.710165 8.110572 9.395169 40 H 11.131892 10.222920 12.367283 11.552764 12.563531 41 H 11.230162 9.506850 12.165140 10.587589 11.875876 42 H 9.166800 8.467245 10.273053 9.652215 10.497004 43 H 2.914286 4.308197 4.247703 5.307128 5.285072 44 H 9.651562 8.130448 10.352798 8.945579 10.031739 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867057 2.145989 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323039 3.266361 0.000000 34 H 9.955420 2.609240 1.777474 0.000000 35 H 8.269961 3.056907 4.252498 4.737691 0.000000 36 H 9.998113 2.499121 4.718426 4.534225 1.773728 37 H 9.061808 2.475839 4.855541 4.874939 1.772307 38 H 8.696768 4.038325 2.602122 3.469906 3.476142 39 H 10.547027 4.309730 4.531629 4.586277 3.548047 40 H 13.925691 4.478119 6.132918 4.635864 6.449553 41 H 13.025600 5.787437 6.596934 6.114250 5.568010 42 H 11.768198 4.909014 3.577174 2.545421 6.839467 43 H 6.624425 5.149971 4.681318 5.387645 5.914985 44 H 11.007231 6.968971 4.770272 5.190432 7.125862 45 H 4.580118 6.836558 5.939391 7.089119 6.680791 46 H 4.595369 5.573774 4.417166 5.955156 3.853198 47 H 2.673004 8.950170 7.712418 9.118758 8.180590 48 H 2.673250 8.046659 6.631844 8.289503 6.106295 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979964 4.813310 0.000000 39 H 3.160100 4.704806 2.417811 0.000000 40 H 4.958594 6.145960 6.051969 4.946065 0.000000 41 H 4.520977 6.285802 4.772438 2.497971 4.292602 42 H 6.427924 7.183844 4.527288 5.369723 4.667926 43 H 6.811899 5.585120 6.679984 8.355050 9.333334 44 H 7.265418 8.341873 3.684973 4.668816 7.108454 45 H 7.984106 6.705845 7.484085 9.328873 11.167670 46 H 5.550980 4.970082 4.332527 6.017780 9.468321 47 H 9.722221 8.513533 8.833321 10.767385 13.269062 48 H 7.862489 7.240354 6.401304 8.083098 11.894697 41 42 43 44 45 41 H 0.000000 42 H 6.243835 0.000000 43 H 10.483844 7.600760 0.000000 44 H 5.794012 4.164927 9.321549 0.000000 45 H 11.664740 9.218084 2.254604 10.136916 0.000000 46 H 8.489365 7.909399 4.778118 7.366562 4.288357 47 H 13.215242 11.089552 4.697717 11.287697 2.452660 48 H 10.532390 10.049559 6.327488 8.897956 4.950725 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747188 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4851173667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 0.000003 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2346 2260. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2258 2097. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000698 -0.000002744 -0.000001705 2 9 0.000000506 -0.000002032 -0.000000296 3 9 -0.000000310 0.000001194 0.000000268 4 8 -0.000000321 0.000001460 0.000000606 5 7 -0.000000108 -0.000000497 0.000002359 6 7 -0.000000185 -0.000000479 -0.000001302 7 7 0.000000004 0.000000377 0.000003513 8 7 -0.000000161 -0.000000958 0.000005095 9 7 -0.000000398 0.000002049 -0.000000483 10 6 -0.000000015 -0.000000041 0.000000099 11 6 0.000000117 -0.000000315 -0.000001505 12 6 0.000000141 -0.000001334 0.000001186 13 6 -0.000000012 0.000000312 0.000000604 14 6 -0.000000167 0.000001064 -0.000002283 15 6 0.000000259 -0.000000637 -0.000001862 16 6 0.000000402 -0.000000576 -0.000000366 17 6 -0.000000339 0.000001722 0.000000445 18 6 0.000000597 -0.000000786 -0.000001234 19 6 -0.000000257 -0.000000455 -0.000000310 20 6 -0.000000321 0.000002036 0.000000462 21 6 0.000000080 -0.000001367 0.000003585 22 6 0.000000423 -0.000002555 -0.000001954 23 6 -0.000000109 0.000000830 0.000000682 24 6 0.000000030 -0.000000442 -0.000001322 25 6 -0.000000001 -0.000000229 0.000004459 26 6 0.000000094 -0.000001177 -0.000001654 27 6 -0.000000148 0.000000917 -0.000000541 28 6 0.000000229 -0.000000389 -0.000001691 29 6 -0.000000180 0.000001693 -0.000000676 30 6 -0.000000138 0.000000814 -0.000000667 31 6 -0.000000195 0.000001608 -0.000000895 32 1 0.000000170 -0.000001247 -0.000001693 33 1 0.000000198 -0.000001246 0.000001234 34 1 0.000000373 -0.000002097 0.000000941 35 1 -0.000000255 0.000001748 -0.000002143 36 1 -0.000000190 0.000001328 -0.000002450 37 1 0.000000078 0.000000566 -0.000003589 38 1 -0.000000290 0.000001396 0.000001514 39 1 -0.000000564 0.000002578 0.000000672 40 1 0.000000310 -0.000001282 -0.000000230 41 1 -0.000000566 0.000003085 0.000000807 42 1 0.000000374 -0.000002647 0.000003242 43 1 0.000000657 -0.000003337 -0.000001973 44 1 -0.000000446 0.000001112 0.000005469 45 1 0.000000503 -0.000002218 -0.000001951 46 1 -0.000000325 0.000001580 -0.000000632 47 1 0.000000238 -0.000001088 -0.000001637 48 1 -0.000000481 0.000002711 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005469 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000079 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 1.82D-12 DEPred=-1.75D-11 R=-1.04D-01 Trust test=-1.04D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-5.85931566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30143 R2 3.24360 -0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95760 A7 1.79603 -0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 -0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 0.00000 0.00000 0.00000 0.00000 1.94246 A26 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 -0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07789 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 0.00000 0.00000 0.00000 0.00000 2.16126 A42 2.13087 -0.00000 0.00000 -0.00000 -0.00000 2.13087 A43 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A46 2.07484 -0.00000 0.00000 -0.00000 -0.00000 2.07484 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 0.00000 -0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 0.00000 0.00000 2.12558 A51 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A54 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A55 2.14383 -0.00000 0.00000 -0.00000 -0.00000 2.14383 A56 2.21121 0.00000 0.00000 0.00000 0.00000 2.21122 A57 1.92338 0.00000 0.00000 0.00000 0.00000 1.92338 A58 2.11000 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2.09934 A77 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A78 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A79 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A80 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A81 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A82 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.12155 0.00000 0.00000 -0.00000 -0.00000 3.12155 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.13165 0.00000 0.00000 0.00000 0.00000 3.13165 D5 -2.81276 -0.00000 0.00000 0.00000 0.00000 -2.81276 D6 -0.73142 -0.00000 0.00000 0.00000 0.00000 -0.73142 D7 1.38945 -0.00000 0.00000 0.00000 0.00000 1.38945 D8 3.11486 -0.00000 0.00000 -0.00001 -0.00001 3.11485 D9 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D10 -0.98063 0.00000 0.00000 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3.13727 0.00000 0.00000 0.00000 0.00000 3.13728 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.499062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743818 2.565063 2 9 0 -3.543915 -1.092398 1.743304 3 9 0 -7.012260 -1.094049 -1.394661 4 8 0 -0.864937 0.257845 -1.278699 5 7 0 -2.114349 2.041051 0.697284 6 7 0 1.541058 -1.028287 0.241957 7 7 0 -1.823950 2.732786 -0.429197 8 7 0 -3.466240 3.759419 0.714495 9 7 0 8.629821 0.991764 -1.645817 10 6 0 -1.554006 -0.222498 -0.148054 11 6 0 -0.891252 -1.574422 0.258624 12 6 0 -1.417112 0.803481 1.000080 13 6 0 -3.033841 -0.459023 -0.479765 14 6 0 -0.807061 -2.534082 -0.932215 15 6 0 0.474439 -1.399993 0.874065 16 6 0 -3.958613 -0.880211 0.471241 17 6 0 -3.520149 -0.263884 -1.771322 18 6 0 2.646802 -0.984809 1.067094 19 6 0 -5.295197 -1.101250 0.199442 20 6 0 -4.854830 -0.472599 -2.096982 21 6 0 -3.095999 2.667819 1.360351 22 6 0 2.403127 -1.339561 2.362627 23 6 0 -5.719286 -0.887642 -1.100518 24 6 0 3.942759 -0.568977 0.499844 25 6 0 -2.662316 3.750478 -0.374498 26 6 0 5.123737 -0.629086 1.248051 27 6 0 4.000776 -0.101264 -0.816957 28 6 0 6.329854 -0.228309 0.701873 29 6 0 5.202488 0.301154 -1.373907 30 6 0 6.374312 0.240220 -0.615019 31 6 0 7.622256 0.655929 -1.185743 32 1 0 -1.536905 -2.014341 1.022441 33 1 0 -0.359609 1.030089 1.143015 34 1 0 -1.830304 0.414695 1.928991 35 1 0 -0.148690 -2.126418 -1.698768 36 1 0 -1.794587 -2.698517 -1.367347 37 1 0 -0.410356 -3.498492 -0.607889 38 1 0 -1.055018 1.212128 -1.357844 39 1 0 -2.820810 0.053049 -2.534422 40 1 0 -5.976130 -1.427371 0.974977 41 1 0 -5.224463 -0.319171 -3.103420 42 1 0 -3.498482 2.302278 2.294192 43 1 0 3.089270 -1.380404 3.194721 44 1 0 -2.688812 4.508221 -1.144538 45 1 0 5.108268 -0.998537 2.266804 46 1 0 3.087393 -0.056839 -1.396428 47 1 0 7.239431 -0.279249 1.288896 48 1 0 5.237982 0.663917 -2.394642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417485 0.000000 3 F 8.735698 4.677205 0.000000 4 O 4.623903 4.258237 6.295288 0.000000 5 N 5.099302 3.599488 6.180179 2.940300 0.000000 6 N 2.557119 5.302368 8.708736 3.123354 4.794805 7 N 5.967991 4.723354 6.518846 2.786879 1.353436 8 N 7.173851 4.960303 6.370161 4.795896 2.186479 9 N 9.346070 12.807408 15.782534 9.530153 11.046643 10 C 3.869294 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077863 6.358525 2.391915 3.841879 12 C 3.690879 2.944492 6.375037 2.407375 1.452379 13 C 5.021824 2.367145 4.131357 2.419988 2.912263 14 C 3.907879 4.089893 6.386865 2.813940 5.029524 15 C 1.747039 4.122786 7.828881 3.029315 4.309740 16 C 5.222599 1.354675 3.584980 3.732063 3.462105 17 C 6.261435 3.611038 3.609139 2.750460 3.658280 18 C 2.535371 6.228468 9.968433 4.402186 5.653419 19 C 6.520801 2.334648 2.342973 4.864077 4.498855 20 C 7.398280 4.104930 2.352437 4.137921 4.651515 21 C 5.973679 3.806115 6.089240 4.213099 1.340199 22 C 1.716439 5.984309 10.140365 5.146961 5.882984 23 C 7.482397 3.586292 1.341979 4.990851 4.980452 24 C 3.982001 7.607263 11.130018 5.192378 6.598469 25 C 7.103084 5.358708 6.590311 4.030712 2.090724 26 C 4.704289 8.694143 12.429101 6.560132 7.734525 27 C 4.972036 8.028677 11.072774 4.900747 6.654112 28 C 6.077264 9.966069 13.533549 7.478236 8.743831 29 C 6.288567 9.389278 12.294189 6.068326 7.800845 30 C 6.761108 10.281478 13.475475 7.269629 8.776247 31 C 8.190991 11.675588 14.740256 8.497032 10.013283 32 H 2.769560 2.323298 6.055480 3.302972 4.109182 33 H 3.307874 3.873642 7.430312 2.591605 2.073604 34 H 3.421668 2.289601 6.338426 3.353478 2.059810 35 H 4.373721 4.944149 6.947435 2.524713 5.193523 36 H 4.778755 3.913556 5.458862 3.100352 5.179619 37 H 3.806136 4.597455 7.070042 3.842746 5.940842 38 H 5.232129 4.595929 6.388156 0.976243 2.456185 39 H 6.478032 4.487078 4.492564 2.333286 3.859425 40 H 6.916144 2.572587 2.607653 5.834664 5.198116 41 H 8.356033 5.187761 2.591623 4.761095 5.448743 42 H 5.871196 3.439385 6.122852 4.886801 2.129362 43 H 2.452215 6.796227 11.098889 6.191211 6.709784 44 H 8.040896 6.359069 7.080974 4.627117 3.131971 45 H 4.434234 8.668514 12.661858 7.058914 7.991789 46 H 4.900545 7.409760 10.152773 3.966584 5.986893 47 H 6.776526 10.823504 14.525015 8.518320 9.655413 48 H 7.110702 9.865544 12.416072 6.217382 8.094028 6 7 8 9 10 6 N 0.000000 7 N 5.091109 0.000000 8 N 6.943950 2.249249 0.000000 9 N 7.608867 10.667364 12.631138 0.000000 10 C 3.221928 2.980875 4.500698 10.364750 0.000000 11 C 2.492925 4.460388 5.940390 10.043059 1.559592 12 C 3.561024 2.435276 3.608053 10.391202 1.545828 13 C 4.666331 3.413801 4.405505 11.811243 1.534891 14 C 3.026510 5.387670 7.027876 10.099285 2.552696 15 C 1.294373 4.905196 6.494147 8.864567 2.558478 16 C 5.506439 4.292007 4.672020 12.901739 2.568706 17 C 5.500311 3.695730 4.729605 12.215325 2.549987 18 C 1.380366 6.003917 7.746050 6.860265 4.438973 19 C 6.836777 5.210045 5.218857 14.201824 3.858688 20 C 6.832775 4.716167 5.267121 13.571430 3.841395 21 C 6.034426 2.196546 1.321286 12.220518 3.606517 22 C 2.310259 6.499729 7.947666 7.763660 4.817701 23 C 7.384755 5.360206 5.474090 14.481933 4.324253 24 C 2.458788 6.709672 8.583376 5.385937 5.545651 25 C 6.394135 1.319677 1.353617 11.693550 4.130880 26 C 3.742616 7.898462 9.660815 4.826412 6.834228 27 C 2.833881 6.489194 8.544387 4.828019 5.596225 28 C 4.876890 8.748252 10.576652 3.505720 7.929543 29 C 4.217167 7.495075 9.563883 3.506778 6.886736 30 C 5.069898 8.570818 10.535123 2.591270 7.955526 31 C 6.469612 9.701367 11.670360 1.157428 9.276433 32 H 3.324954 4.972411 6.095364 10.932456 2.140340 33 H 2.943017 2.741409 4.157406 9.412167 2.159262 34 H 4.036627 3.306757 3.916435 11.069167 2.190085 35 H 2.797777 5.294353 7.174472 9.316014 2.829229 36 H 4.062764 5.511809 6.988092 11.061826 2.770420 37 H 3.260700 6.392105 7.985261 10.147141 3.500217 38 H 3.783970 1.940630 4.073974 9.691625 1.941837 39 H 5.282373 3.550591 4.970837 11.523357 2.715782 40 H 7.563379 6.043112 5.768032 15.035111 4.718909 41 H 7.580677 5.294280 5.856853 13.992295 4.713363 42 H 6.379757 3.225871 2.149358 12.819394 4.014978 43 H 3.352576 7.361443 8.691605 7.730180 5.837371 44 H 7.104019 2.100444 2.149675 11.862891 4.965930 45 H 4.101937 8.321469 9.928242 5.627721 7.128792 46 H 2.453399 5.730518 7.872097 5.646262 4.809206 47 H 5.841968 9.704075 11.456533 3.487292 8.910251 48 H 4.845870 7.616698 9.747427 3.488953 7.208605 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529362 0.000000 14 C 1.531709 3.904518 3.077196 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152116 3.094143 1.391766 3.825867 4.481561 17 C 3.570614 3.639053 1.393806 3.635759 4.923977 18 C 3.676832 4.440480 5.910916 4.280964 2.220089 19 C 4.429687 4.394152 2.446938 4.845309 5.816620 20 C 4.740553 4.799801 2.435483 4.689438 6.171572 21 C 4.906253 2.534603 3.628640 6.128203 5.434299 22 C 3.915983 4.587307 6.197997 4.752702 2.437069 23 C 5.062493 5.077511 2.789384 5.183535 6.521021 24 C 4.943357 5.555366 7.045898 5.336031 3.586066 25 C 5.647306 3.482067 4.227175 6.576376 6.158368 26 C 6.168689 6.700481 8.340285 6.599768 4.727593 27 C 5.221016 5.785646 7.051775 5.389544 4.120838 28 C 7.358863 7.821061 9.440778 7.676092 5.973974 29 C 6.581535 7.050336 8.319524 6.659454 5.504699 30 C 7.539536 7.976973 9.435072 7.705160 6.302077 31 C 8.918548 9.301063 10.737502 9.016310 7.717572 32 H 1.092618 2.820457 2.629916 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148507 2.583267 34 H 2.761980 1.088466 2.830899 4.234243 3.117339 35 H 2.165059 4.180549 3.548278 1.089608 2.745078 36 H 2.173335 4.243960 2.709039 1.091597 3.443628 37 H 2.164290 4.701712 4.017146 1.092085 2.717121 38 H 3.225623 2.420312 2.734869 3.778456 3.760829 39 H 3.764699 3.876367 2.128195 3.649041 4.958607 40 H 5.137194 5.075626 3.422139 5.619738 6.451416 41 H 5.626341 5.709202 3.420811 5.397536 7.033210 42 H 5.096076 2.872842 3.941511 6.406546 5.613170 43 H 4.950037 5.467474 7.200228 5.791716 3.496165 44 H 6.496047 4.465613 5.023393 7.292468 6.999136 45 H 6.352848 6.887122 8.609801 6.898025 4.855230 46 H 4.568574 5.174356 6.202542 4.638858 3.713048 47 H 8.297405 8.728771 10.425958 8.646597 6.869735 48 H 7.043969 7.472208 8.564509 6.993457 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633060 6.826977 0.000000 19 C 1.381735 2.781346 7.990102 0.000000 20 C 2.750477 1.389601 8.157709 2.421299 0.000000 21 C 3.758076 4.310704 6.812302 4.515536 4.990879 22 C 6.652825 7.302863 1.365149 8.000022 8.562575 23 C 2.360180 2.382279 8.642882 1.383970 1.382926 24 C 7.907551 7.806810 1.474515 9.258153 9.173352 25 C 4.882514 4.336139 7.258640 5.549841 5.060479 26 C 9.118968 9.163337 2.508883 10.482209 10.525471 27 C 8.100499 7.582979 2.482649 9.404688 8.955340 28 C 10.311678 10.155812 3.777638 11.668602 11.532147 29 C 9.419445 8.749949 3.760813 10.707173 10.112921 30 C 10.450104 9.974544 4.269020 11.774563 11.348919 31 C 11.799231 11.195631 5.702845 13.109806 12.561116 32 H 2.730337 3.847398 4.308751 3.954216 4.807952 33 H 4.129571 4.489626 3.619956 5.458293 5.741312 34 H 2.886437 4.124120 4.769272 4.158716 5.113073 35 H 4.558232 3.852406 4.094880 5.580385 5.004143 36 H 3.371891 3.011345 5.346890 4.154559 3.853851 37 H 4.539828 4.635415 4.297718 5.500930 5.579138 38 H 4.019241 2.902834 4.940681 5.075034 4.221753 39 H 3.346577 1.082517 6.628940 3.863807 2.145902 40 H 2.150235 3.863638 8.634773 1.082349 3.406734 41 H 3.833451 2.163846 8.932697 3.394930 1.083091 42 H 3.696365 4.807709 7.076385 4.381800 5.368616 43 H 7.572331 8.342219 2.208862 8.907801 9.588272 44 H 5.767004 4.884359 7.970788 6.329746 5.514286 45 H 9.243721 9.554882 2.738304 10.607386 10.889563 46 H 7.335688 6.621406 2.669118 8.596825 7.983892 47 H 11.243927 11.186319 4.651801 12.608707 12.560760 48 H 9.755766 8.829168 4.627757 10.990585 10.160961 21 22 23 24 25 21 C 0.000000 22 C 6.877793 0.000000 23 C 5.057550 8.841447 0.000000 24 C 7.794963 2.536578 9.798868 0.000000 25 C 2.090439 7.684990 5.602172 7.940352 0.000000 26 C 8.856989 3.024694 11.097467 1.399334 9.079420 27 C 7.922924 3.767708 9.755942 1.398602 7.708987 28 C 9.882705 4.405924 12.201028 2.419729 9.891837 29 C 9.052191 4.948742 10.989682 2.419708 8.645912 30 C 9.974073 5.208877 12.155776 2.794668 9.697444 31 C 11.198719 6.619080 13.430809 4.228510 10.770644 32 H 4.946472 4.216074 4.823766 5.691125 6.037478 33 H 3.196440 3.838672 6.118600 4.634765 3.873735 34 H 2.646111 4.602976 5.098842 6.028128 4.138328 35 H 6.405432 4.860642 5.737944 4.898926 6.527627 36 H 6.158862 5.777566 4.330558 6.398319 6.582419 37 H 7.007856 4.626082 5.936662 5.362718 7.594298 38 H 3.697733 5.684346 5.121586 5.621487 3.161265 39 H 4.699150 7.294517 3.367809 7.439057 4.285018 40 H 5.021379 8.493835 2.159851 9.967294 6.293852 41 H 5.777346 9.439226 2.140006 9.853115 5.529345 42 H 1.080589 6.935176 5.160583 8.175320 3.149344 43 H 7.616467 1.079278 9.812367 2.940955 8.493881 44 H 3.134861 8.510264 6.188784 8.512324 1.080665 45 H 9.031823 2.728236 11.339624 2.159880 9.482173 46 H 7.297803 4.030396 8.850728 2.142379 6.971309 47 H 10.747624 5.066260 13.191200 3.402144 10.818973 48 H 9.357930 5.889138 11.141984 3.402306 8.719091 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806907 6.140779 8.073325 7.518206 8.387591 33 H 5.729832 4.912678 6.821076 6.148427 7.004304 34 H 7.064831 6.465906 8.276922 7.770597 8.591749 35 H 6.222880 4.700735 7.165014 5.885044 7.023180 36 H 7.680238 6.374550 8.740145 7.612957 8.713959 37 H 6.504167 5.571620 7.605261 6.821151 7.746595 38 H 6.953976 5.251535 7.800873 6.323489 7.529366 39 H 8.825432 7.036159 9.710171 8.110590 9.395181 40 H 11.131885 10.222927 12.367278 11.552772 12.563533 41 H 11.230164 9.506862 12.165144 10.587602 11.875885 42 H 9.166786 8.467299 10.273049 9.652271 10.497031 43 H 2.914285 4.308202 4.247705 5.307135 5.285077 44 H 9.651545 8.130513 10.352791 8.945649 10.031771 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323057 3.266362 0.000000 34 H 9.955434 2.609240 1.777474 0.000000 35 H 8.269962 3.056907 4.252500 4.737691 0.000000 36 H 9.998111 2.499117 4.718430 4.534227 1.773728 37 H 9.061787 2.475842 4.855541 4.874940 1.772307 38 H 8.696785 4.038326 2.602120 3.469907 3.476140 39 H 10.547040 4.309732 4.531629 4.586278 3.548045 40 H 13.925694 4.478114 6.132916 4.635863 6.449545 41 H 13.025609 5.787436 6.596932 6.114249 5.568003 42 H 11.768230 4.909006 3.577178 2.545420 6.839458 43 H 6.624431 5.149968 4.681318 5.387639 5.914994 44 H 11.007269 6.968967 4.770271 5.190431 7.125856 45 H 4.580118 6.836565 5.939353 7.089085 6.680830 46 H 4.595369 5.573767 4.417239 5.955208 3.853155 47 H 2.673005 8.950174 7.712396 9.118737 8.180617 48 H 2.673250 8.046653 6.631902 8.289547 6.106264 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979974 4.813311 0.000000 39 H 3.160113 4.704812 2.417813 0.000000 40 H 4.958588 6.145962 6.051971 4.946065 0.000000 41 H 4.520983 6.285808 4.772440 2.497969 4.292602 42 H 6.427915 7.183838 4.527285 5.369710 4.667907 43 H 6.811897 5.585116 6.679985 8.355053 9.333325 44 H 7.265422 8.341870 3.684971 4.668807 7.108450 45 H 7.984134 6.705881 7.484064 9.328874 11.167659 46 H 5.550949 4.970011 4.332590 6.017804 9.468335 47 H 9.722240 8.513551 8.833308 10.767387 13.269053 48 H 7.862463 7.240294 6.401355 8.083121 11.894710 41 42 43 44 45 41 H 0.000000 42 H 6.243815 0.000000 43 H 10.483842 7.600762 0.000000 44 H 5.794002 4.164927 9.321550 0.000000 45 H 11.664741 9.218041 2.254596 10.136868 0.000000 46 H 8.489380 7.909479 4.778125 7.366665 4.288357 47 H 13.215244 11.089530 4.697716 11.287669 2.452658 48 H 10.532406 10.049637 6.327495 8.898061 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747195 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4850993934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2439 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3148 651. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000465 -0.000002671 -0.000002049 2 9 0.000000304 -0.000002021 -0.000000403 3 9 -0.000000138 0.000001176 0.000000369 4 8 -0.000000195 0.000001184 0.000000477 5 7 0.000000299 -0.000001186 0.000002979 6 7 0.000000280 0.000000055 -0.000001275 7 7 -0.000000410 0.000000318 0.000003275 8 7 0.000000115 -0.000000868 0.000004495 9 7 -0.000000334 0.000002108 -0.000000639 10 6 -0.000000010 0.000000202 0.000000235 11 6 0.000000131 -0.000000439 -0.000001314 12 6 0.000000142 -0.000000961 0.000001305 13 6 -0.000000111 0.000000401 -0.000000143 14 6 -0.000000031 0.000000838 -0.000002570 15 6 0.000000262 -0.000001199 -0.000001253 16 6 -0.000000132 -0.000000774 0.000000171 17 6 -0.000000369 0.000001716 0.000000536 18 6 -0.000000046 -0.000001298 -0.000001678 19 6 0.000000392 -0.000000442 0.000000236 20 6 -0.000000435 0.000002007 0.000000643 21 6 0.000000210 -0.000001800 0.000003505 22 6 0.000000616 -0.000002351 -0.000001709 23 6 -0.000000284 0.000001006 -0.000000086 24 6 0.000000185 -0.000000348 -0.000001276 25 6 -0.000000407 0.000000739 0.000004752 26 6 0.000000451 -0.000001109 -0.000001516 27 6 -0.000000161 0.000001088 -0.000001072 28 6 0.000000096 -0.000000634 -0.000001120 29 6 -0.000000426 0.000001624 -0.000000575 30 6 -0.000000131 0.000000947 -0.000001131 31 6 -0.000000308 0.000001504 -0.000000555 32 1 0.000000366 -0.000001090 -0.000001806 33 1 0.000000159 -0.000001267 0.000001261 34 1 0.000000378 -0.000002170 0.000000859 35 1 -0.000000244 0.000001818 -0.000002149 36 1 -0.000000148 0.000001400 -0.000002402 37 1 -0.000000033 0.000000652 -0.000003519 38 1 -0.000000357 0.000001353 0.000001667 39 1 -0.000000456 0.000002548 0.000000750 40 1 0.000000200 -0.000001316 -0.000000244 41 1 -0.000000636 0.000003064 0.000000778 42 1 0.000000359 -0.000002572 0.000003267 43 1 0.000000723 -0.000003289 -0.000002008 44 1 -0.000000377 0.000001067 0.000005405 45 1 0.000000488 -0.000002259 -0.000002028 46 1 -0.000000219 0.000001604 -0.000000524 47 1 0.000000294 -0.000001126 -0.000001647 48 1 -0.000000518 0.000002771 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005405 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000073 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 1.32D-11 DEPred=-1.50D-11 R=-8.80D-01 Trust test=-8.80D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-5.97281218D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30143 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -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 0.000276 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.064272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743826 2.565071 2 9 0 -3.543921 -1.092379 1.743313 3 9 0 -7.012262 -1.094052 -1.394657 4 8 0 -0.864935 0.257822 -1.278704 5 7 0 -2.114338 2.041052 0.697265 6 7 0 1.541053 -1.028289 0.241964 7 7 0 -1.823941 2.732774 -0.429225 8 7 0 -3.466211 3.759434 0.714469 9 7 0 8.629803 0.991805 -1.645810 10 6 0 -1.554005 -0.222507 -0.148054 11 6 0 -0.891255 -1.574430 0.258635 12 6 0 -1.417106 0.803482 1.000071 13 6 0 -3.033842 -0.459030 -0.479763 14 6 0 -0.807066 -2.534099 -0.932197 15 6 0 0.474437 -1.400000 0.874074 16 6 0 -3.958616 -0.880204 0.471247 17 6 0 -3.520148 -0.263904 -1.771322 18 6 0 2.646799 -0.984813 1.067097 19 6 0 -5.295201 -1.101241 0.199448 20 6 0 -4.854829 -0.472616 -2.096983 21 6 0 -3.095977 2.667837 1.360333 22 6 0 2.403129 -1.339566 2.362631 23 6 0 -5.719287 -0.887645 -1.100515 24 6 0 3.942754 -0.568975 0.499847 25 6 0 -2.662295 3.750477 -0.374529 26 6 0 5.123744 -0.629153 1.248029 27 6 0 4.000755 -0.101188 -0.816930 28 6 0 6.329858 -0.228366 0.701852 29 6 0 5.202464 0.301240 -1.373877 30 6 0 6.374301 0.240241 -0.615013 31 6 0 7.622242 0.655961 -1.185735 32 1 0 -1.536909 -2.014341 1.022456 33 1 0 -0.359603 1.030085 1.143004 34 1 0 -1.830301 0.414705 1.928985 35 1 0 -0.148687 -2.126446 -1.698748 36 1 0 -1.794591 -2.698527 -1.367334 37 1 0 -0.410373 -3.498510 -0.607861 38 1 0 -1.055014 1.212105 -1.357857 39 1 0 -2.820806 0.053018 -2.534424 40 1 0 -5.976137 -1.427352 0.974985 41 1 0 -5.224460 -0.319199 -3.103423 42 1 0 -3.498457 2.302310 2.294181 43 1 0 3.089275 -1.380404 3.194723 44 1 0 -2.688788 4.508212 -1.144577 45 1 0 5.108286 -0.998669 2.266758 46 1 0 3.087362 -0.056713 -1.396381 47 1 0 7.239446 -0.279360 1.288855 48 1 0 5.237947 0.664063 -2.394592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417497 0.000000 3 F 8.735703 4.677205 0.000000 4 O 4.623907 4.258239 6.295287 0.000000 5 N 5.099313 3.599489 6.180184 2.940301 0.000000 6 N 2.557119 5.302369 8.708734 3.123346 4.794793 7 N 5.968003 4.723352 6.518844 2.786879 1.353436 8 N 7.173862 4.960308 6.370182 4.795901 2.186480 9 N 9.346068 12.807402 15.782524 9.530138 11.046605 10 C 3.869299 2.879881 5.666231 1.408511 2.480370 11 C 2.834293 3.077869 6.358526 2.391914 3.841879 12 C 3.690890 2.944493 6.375039 2.407375 1.452379 13 C 5.021830 2.367146 4.131356 2.419989 2.912266 14 C 3.907874 4.089900 6.386866 2.813937 5.029524 15 C 1.747038 4.122791 7.828882 3.029315 4.309740 16 C 5.222607 1.354674 3.584979 3.732064 3.462107 17 C 6.261439 3.611038 3.609139 2.750459 3.658284 18 C 2.535371 6.228471 9.968431 4.402181 5.653412 19 C 6.520809 2.334647 2.342973 4.864077 4.498857 20 C 7.398284 4.104931 2.352436 4.137920 4.651520 21 C 5.973690 3.806120 6.089258 4.213103 1.340199 22 C 1.716439 5.984318 10.140368 5.146962 5.882987 23 C 7.482403 3.586292 1.341978 4.990850 4.980456 24 C 3.982000 7.607264 11.130014 5.192370 6.598453 25 C 7.103096 5.358710 6.590320 4.030716 2.090725 26 C 4.704288 8.694154 12.429101 6.560136 7.734544 27 C 4.972035 8.028664 11.072763 4.900720 6.654047 28 C 6.077262 9.966076 13.533548 7.478237 8.743840 29 C 6.288565 9.389265 12.294177 6.068300 7.800780 30 C 6.761106 10.281474 13.475468 7.269617 8.776217 31 C 8.190989 11.675582 14.740248 8.497019 10.013249 32 H 2.769561 2.323305 6.055481 3.302971 4.109183 33 H 3.307884 3.873643 7.430313 2.591606 2.073604 34 H 3.421681 2.289601 6.338427 3.353478 2.059810 35 H 4.373711 4.944158 6.947443 2.524714 5.193525 36 H 4.778754 3.913565 5.458862 3.100341 5.179615 37 H 3.806130 4.597457 7.070036 3.842745 5.940842 38 H 5.232135 4.595929 6.388154 0.976243 2.456185 39 H 6.478032 4.487078 4.492565 2.333283 3.859429 40 H 6.916154 2.572588 2.607651 5.834665 5.198119 41 H 8.356037 5.187761 2.591623 4.761094 5.448749 42 H 5.871208 3.439395 6.122877 4.886807 2.129362 43 H 2.452216 6.796237 11.098894 6.191212 6.709788 44 H 8.040907 6.359071 7.080983 4.627120 3.131972 45 H 4.434232 8.668533 12.661861 7.058926 7.991841 46 H 4.900543 7.409737 10.152757 3.966538 5.986790 47 H 6.776525 10.823518 14.525017 8.518328 9.655442 48 H 7.110700 9.865524 12.416056 6.217347 8.093934 6 7 8 9 10 6 N 0.000000 7 N 5.091098 0.000000 8 N 6.943936 2.249248 0.000000 9 N 7.608866 10.667325 12.631082 0.000000 10 C 3.221922 2.980874 4.500703 10.364737 0.000000 11 C 2.492924 4.460388 5.940394 10.043058 1.559592 12 C 3.561014 2.435277 3.608054 10.391176 1.545828 13 C 4.666327 3.413800 4.405516 11.811232 1.534892 14 C 3.026513 5.387668 7.027882 10.099294 2.552696 15 C 1.294374 4.905197 6.494147 8.864567 2.558479 16 C 5.506438 4.292005 4.672030 12.901731 2.568707 17 C 5.500305 3.695730 4.729621 12.215312 2.549987 18 C 1.380365 6.003912 7.746039 6.860264 4.438970 19 C 6.836775 5.210042 5.218871 14.201815 3.858688 20 C 6.832771 4.716167 5.267141 13.571418 3.841396 21 C 6.034413 2.196545 1.321287 12.220470 3.606521 22 C 2.310260 6.499734 7.947666 7.763657 4.817704 23 C 7.384752 5.360204 5.474109 14.481922 4.324253 24 C 2.458788 6.709657 8.583353 5.385936 5.545645 25 C 6.394122 1.319677 1.353617 11.693499 4.130883 26 C 3.742613 7.898485 9.660834 4.826412 6.834233 27 C 2.833885 6.489125 8.544306 4.828018 5.596202 28 C 4.876887 8.748265 10.576657 3.505721 7.929544 29 C 4.217169 7.495005 9.563797 3.506776 6.886714 30 C 5.069898 8.570789 10.535081 2.591270 7.955515 31 C 6.469612 9.701332 11.670309 1.157428 9.276422 32 H 3.324954 4.972411 6.095371 10.932456 2.140340 33 H 2.943003 2.741413 4.157403 9.412139 2.159262 34 H 4.036619 3.306757 3.916436 11.069145 2.190084 35 H 2.797773 5.294354 7.174480 9.316017 2.829233 36 H 4.062764 5.511800 6.988095 11.061830 2.770415 37 H 3.260714 6.392104 7.985265 10.147169 3.500216 38 H 3.783960 1.940629 4.073977 9.691601 1.941836 39 H 5.282363 3.550591 4.970853 11.523341 2.715780 40 H 7.563380 6.043110 5.768045 15.035104 4.718910 41 H 7.580672 5.294280 5.856875 13.992283 4.713364 42 H 6.379745 3.225871 2.149358 12.819346 4.014985 43 H 3.352576 7.361449 8.691605 7.730174 5.837374 44 H 7.104005 2.100444 2.149676 11.862835 4.965933 45 H 4.101929 8.321525 9.928300 5.627723 7.128805 46 H 2.453407 5.730404 7.871974 5.646260 4.809168 47 H 5.841965 9.704109 11.456564 3.487293 8.910259 48 H 4.845875 7.616594 9.747305 3.488950 7.208575 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525872 2.529364 0.000000 14 C 1.531710 3.904518 3.077197 0.000000 15 C 1.508080 2.906741 3.876380 2.488182 0.000000 16 C 3.152119 3.094144 1.391767 3.825871 4.481565 17 C 3.570613 3.639054 1.393805 3.635757 4.923977 18 C 3.676831 4.440475 5.910914 4.280963 2.220089 19 C 4.429689 4.394153 2.446938 4.845312 5.816622 20 C 4.740553 4.799803 2.435483 4.689437 6.171572 21 C 4.906257 2.534603 3.628651 6.128209 5.434299 22 C 3.915984 4.587311 6.198000 4.752700 2.437069 23 C 5.062495 5.077512 2.789383 5.183537 6.521022 24 C 4.943356 5.555355 7.045894 5.336034 3.586066 25 C 5.647310 3.482068 4.227182 6.576379 6.158369 26 C 6.168684 6.700497 8.340289 6.599751 4.727590 27 C 5.221020 5.785598 7.051758 5.389572 4.120841 28 C 7.358859 7.821068 9.440779 7.676081 5.973972 29 C 6.581538 7.050290 8.319507 6.659481 5.504702 30 C 7.539536 7.976952 9.435064 7.705168 6.302077 31 C 8.918548 9.301040 10.737492 9.016319 7.717572 32 H 1.092618 2.820458 2.629917 2.150230 2.108304 33 H 2.801475 1.090914 3.464447 4.148505 2.583265 34 H 2.761979 1.088466 2.830899 4.234243 3.117340 35 H 2.165059 4.180549 3.548285 1.089608 2.745072 36 H 2.173335 4.243957 2.709035 1.091597 3.443627 37 H 2.164289 4.701712 4.017143 1.092084 2.717124 38 H 3.225623 2.420312 2.734868 3.778453 3.760829 39 H 3.764695 3.876368 2.128194 3.649034 4.958603 40 H 5.137198 5.075629 3.422139 5.619744 6.451421 41 H 5.626340 5.709205 3.420812 5.397534 7.033210 42 H 5.096083 2.872843 3.941526 6.406555 5.613171 43 H 4.950038 5.467479 7.200232 5.791714 3.496165 44 H 6.496049 4.465614 5.023398 7.292470 6.999137 45 H 6.352838 6.887161 8.609811 6.897989 4.855223 46 H 4.568582 5.174278 6.202515 4.638910 3.713054 47 H 8.297401 8.728794 10.425964 8.646576 6.869732 48 H 7.043975 7.472142 8.564485 6.993499 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633060 6.826973 0.000000 19 C 1.381734 2.781345 7.990101 0.000000 20 C 2.750478 1.389601 8.157706 2.421299 0.000000 21 C 3.758087 4.310718 6.812291 4.515549 4.990896 22 C 6.652830 7.302864 1.365150 8.000027 8.562577 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907549 7.806803 1.474515 9.258150 9.173346 25 C 4.882519 4.336149 7.258632 5.549847 5.060491 26 C 9.118974 9.163337 2.508882 10.482213 10.525471 27 C 8.100485 7.582962 2.482650 9.404676 8.955327 28 C 10.311682 10.155810 3.777637 11.668604 11.532145 29 C 9.419431 8.749932 3.760813 10.707160 10.112907 30 C 10.450098 9.974534 4.269020 11.774557 11.348911 31 C 11.799224 11.195620 5.702844 13.109799 12.561106 32 H 2.730341 3.847397 4.308751 3.954219 4.807952 33 H 4.129572 4.489627 3.619948 5.458294 5.741314 34 H 2.886437 4.124120 4.769268 4.158716 5.113074 35 H 4.558241 3.852412 4.094870 5.580394 5.004151 36 H 3.371896 3.011336 5.346888 4.154563 3.853846 37 H 4.539827 4.635409 4.297726 5.500926 5.579132 38 H 4.019239 2.902833 4.940676 5.075032 4.221752 39 H 3.346577 1.082517 6.628933 3.863807 2.145903 40 H 2.150235 3.863638 8.634775 1.082349 3.406734 41 H 3.833452 2.163846 8.932693 3.394930 1.083091 42 H 3.696381 4.807727 7.076375 4.381820 5.368639 43 H 7.572337 8.342221 2.208861 8.907807 9.588275 44 H 5.767008 4.884368 7.970779 6.329751 5.514296 45 H 9.243734 9.554886 2.738302 10.607395 10.889565 46 H 7.335665 6.621381 2.669118 8.596805 7.983873 47 H 11.243936 11.186321 4.651801 12.608713 12.560762 48 H 9.755746 8.829146 4.627757 10.990566 10.160942 21 22 23 24 25 21 C 0.000000 22 C 6.877794 0.000000 23 C 5.057567 8.841451 0.000000 24 C 7.794942 2.536577 9.798865 0.000000 25 C 2.090439 7.684992 5.602181 7.940332 0.000000 26 C 8.857007 3.024694 11.097468 1.399334 9.079442 27 C 7.922852 3.767705 9.755929 1.398603 7.708909 28 C 9.882710 4.405923 12.201028 2.419729 9.891846 29 C 9.052116 4.948739 10.989669 2.419707 8.645830 30 C 9.974035 5.208874 12.155769 2.794667 9.697405 31 C 11.198675 6.619077 13.430800 4.228509 10.770599 32 H 4.946478 4.216075 4.823767 5.691126 6.037482 33 H 3.196437 3.838675 6.118602 4.634751 3.873736 34 H 2.646112 4.602982 5.098843 6.028119 4.138329 35 H 6.405439 4.860632 5.737953 4.898920 6.527634 36 H 6.158866 5.777566 4.330557 6.398318 6.582417 37 H 7.007859 4.626084 5.936657 5.362733 7.594301 38 H 3.697734 5.684348 5.121583 5.621477 3.161268 39 H 4.699163 7.294514 3.367809 7.439047 4.285029 40 H 5.021393 8.493842 2.159850 9.967294 6.293857 41 H 5.777364 9.439227 2.140006 9.853109 5.529359 42 H 1.080589 6.935176 5.160607 8.175301 3.149344 43 H 7.616468 1.079278 9.812372 2.940953 8.493884 44 H 3.134861 8.510267 6.188791 8.512304 1.080665 45 H 9.031877 2.728237 11.339629 2.159879 9.482232 46 H 7.297693 4.030393 8.850709 2.142379 6.971186 47 H 10.747653 5.066260 13.191204 3.402145 10.819007 48 H 9.357823 5.889134 11.141967 3.402306 8.718970 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420775 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140784 8.073322 7.518210 8.387592 33 H 5.729851 4.912620 6.821085 6.148373 7.004280 34 H 7.064848 6.465865 8.276931 7.770557 8.591732 35 H 6.222854 4.700760 7.164994 5.885067 7.023180 36 H 7.680221 6.374570 8.740131 7.612977 8.713962 37 H 6.504151 5.571674 7.605255 6.821204 7.746619 38 H 6.953987 5.251490 7.800878 6.323446 7.529347 39 H 8.825428 7.036139 9.710165 8.110570 9.395168 40 H 11.131892 10.222917 12.367283 11.552761 12.563529 41 H 11.230162 9.506849 12.165141 10.587588 11.875876 42 H 9.166802 8.467231 10.273053 9.652199 10.496995 43 H 2.914286 4.308196 4.247703 5.307127 5.285071 44 H 9.651567 8.130431 10.352799 8.945561 10.031730 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386362 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867058 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323031 3.266361 0.000000 34 H 9.955413 2.609241 1.777474 0.000000 35 H 8.269964 3.056907 4.252497 4.737691 0.000000 36 H 9.998115 2.499121 4.718425 4.534226 1.773728 37 H 9.061814 2.475838 4.855541 4.874939 1.772308 38 H 8.696764 4.038325 2.602121 3.469906 3.476141 39 H 10.547026 4.309728 4.531629 4.586277 3.548047 40 H 13.925689 4.478119 6.132918 4.635865 6.449555 41 H 13.025599 5.787436 6.596935 6.114251 5.568010 42 H 11.768187 4.909015 3.577174 2.545421 6.839468 43 H 6.624424 5.149971 4.681321 5.387646 5.914984 44 H 11.007220 6.968971 4.770272 5.190432 7.125862 45 H 4.580119 6.836556 5.939400 7.089126 6.680785 46 H 4.595369 5.573775 4.417145 5.955141 3.853211 47 H 2.673004 8.950170 7.712422 9.118760 8.180587 48 H 2.673250 8.046661 6.631826 8.289489 6.106305 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979963 4.813310 0.000000 39 H 3.160097 4.704804 2.417812 0.000000 40 H 4.958595 6.145960 6.051969 4.946065 0.000000 41 H 4.520975 6.285801 4.772439 2.497971 4.292602 42 H 6.427925 7.183845 4.527288 5.369726 4.667928 43 H 6.811898 5.585119 6.679987 8.355051 9.333334 44 H 7.265417 8.341872 3.684973 4.668818 7.108454 45 H 7.984100 6.705836 7.484092 9.328874 11.167671 46 H 5.550990 4.970099 4.332512 6.017776 9.468317 47 H 9.722218 8.513529 8.833324 10.767386 13.269062 48 H 7.862497 7.240369 6.401292 8.083095 11.894694 41 42 43 44 45 41 H 0.000000 42 H 6.243838 0.000000 43 H 10.483844 7.600762 0.000000 44 H 5.794014 4.164927 9.321552 0.000000 45 H 11.664741 9.218093 2.254606 10.136928 0.000000 46 H 8.489363 7.909377 4.778117 7.366536 4.288357 47 H 13.215243 11.089556 4.697718 11.287704 2.452660 48 H 10.532389 10.049537 6.327486 8.897929 4.950725 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747187 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4852062983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 970. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3135 1664. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2253. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2257 2123. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000719 -0.000002852 -0.000001713 2 9 0.000000501 -0.000002030 -0.000000307 3 9 -0.000000342 0.000001194 0.000000253 4 8 -0.000000322 0.000001465 0.000000627 5 7 -0.000000196 -0.000000401 0.000002280 6 7 -0.000000214 -0.000000605 -0.000001321 7 7 0.000000033 0.000000408 0.000003505 8 7 -0.000000159 -0.000001001 0.000005152 9 7 -0.000000418 0.000002042 -0.000000461 10 6 -0.000000046 -0.000000084 0.000000065 11 6 0.000000112 -0.000000237 -0.000001484 12 6 0.000000195 -0.000001376 0.000001154 13 6 -0.000000030 0.000000323 0.000000656 14 6 -0.000000152 0.000001070 -0.000002275 15 6 0.000000237 -0.000000539 -0.000001872 16 6 0.000000476 -0.000000553 -0.000000360 17 6 -0.000000336 0.000001731 0.000000451 18 6 0.000000680 -0.000000749 -0.000001225 19 6 -0.000000325 -0.000000457 -0.000000367 20 6 -0.000000324 0.000002038 0.000000442 21 6 0.000000051 -0.000001323 0.000003618 22 6 0.000000388 -0.000002514 -0.000001956 23 6 -0.000000067 0.000000810 0.000000759 24 6 0.000000029 -0.000000459 -0.000001312 25 6 0.000000045 -0.000000319 0.000004446 26 6 0.000000034 -0.000001184 -0.000001684 27 6 -0.000000146 0.000000907 -0.000000486 28 6 0.000000223 -0.000000377 -0.000001740 29 6 -0.000000153 0.000001689 -0.000000685 30 6 -0.000000143 0.000000808 -0.000000632 31 6 -0.000000160 0.000001618 -0.000000940 32 1 0.000000186 -0.000001261 -0.000001677 33 1 0.000000220 -0.000001248 0.000001251 34 1 0.000000354 -0.000002119 0.000000956 35 1 -0.000000257 0.000001736 -0.000002141 36 1 -0.000000183 0.000001322 -0.000002448 37 1 0.000000085 0.000000558 -0.000003597 38 1 -0.000000291 0.000001426 0.000001500 39 1 -0.000000564 0.000002587 0.000000659 40 1 0.000000320 -0.000001279 -0.000000226 41 1 -0.000000559 0.000003087 0.000000807 42 1 0.000000374 -0.000002650 0.000003224 43 1 0.000000651 -0.000003318 -0.000001961 44 1 -0.000000454 0.000001115 0.000005471 45 1 0.000000503 -0.000002205 -0.000001937 46 1 -0.000000335 0.000001581 -0.000000645 47 1 0.000000242 -0.000001086 -0.000001629 48 1 -0.000000481 0.000002712 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005471 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000091 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -3.77D-11 DEPred=-2.06D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-8.53546966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30143 R2 3.24360 -0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62596 R31 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 -0.00000 2.61532 R35 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13575 D102 0.01327 -0.00000 0.00000 -0.00001 -0.00001 0.01326 D103 0.00514 0.00000 0.00000 -0.00000 -0.00000 0.00513 D104 -3.12904 -0.00000 0.00000 -0.00001 -0.00001 -3.12904 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D106 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D107 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00406 D108 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D109 -0.00278 -0.00000 0.00000 0.00000 0.00000 -0.00278 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 0.00000 0.00001 0.00001 3.13150 D112 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00646 D113 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00006 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13728 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.244283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743821 2.565062 2 9 0 -3.543914 -1.092397 1.743305 3 9 0 -7.012260 -1.094048 -1.394660 4 8 0 -0.864936 0.257844 -1.278700 5 7 0 -2.114349 2.041051 0.697283 6 7 0 1.541058 -1.028288 0.241956 7 7 0 -1.823949 2.732786 -0.429198 8 7 0 -3.466239 3.759418 0.714494 9 7 0 8.629820 0.991767 -1.645816 10 6 0 -1.554005 -0.222498 -0.148054 11 6 0 -0.891252 -1.574422 0.258624 12 6 0 -1.417111 0.803481 1.000080 13 6 0 -3.033841 -0.459022 -0.479765 14 6 0 -0.807062 -2.534083 -0.932215 15 6 0 0.474439 -1.399994 0.874064 16 6 0 -3.958612 -0.880210 0.471241 17 6 0 -3.520149 -0.263884 -1.771322 18 6 0 2.646802 -0.984810 1.067094 19 6 0 -5.295197 -1.101249 0.199443 20 6 0 -4.854831 -0.472599 -2.096982 21 6 0 -3.095999 2.667819 1.360350 22 6 0 2.403127 -1.339562 2.362627 23 6 0 -5.719286 -0.887641 -1.100517 24 6 0 3.942759 -0.568977 0.499844 25 6 0 -2.662316 3.750477 -0.374499 26 6 0 5.123737 -0.629087 1.248051 27 6 0 4.000776 -0.101264 -0.816957 28 6 0 6.329853 -0.228309 0.701873 29 6 0 5.202487 0.301155 -1.373906 30 6 0 6.374312 0.240221 -0.615019 31 6 0 7.622256 0.655932 -1.185742 32 1 0 -1.536905 -2.014341 1.022442 33 1 0 -0.359608 1.030089 1.143013 34 1 0 -1.830302 0.414695 1.928991 35 1 0 -0.148692 -2.126419 -1.698769 36 1 0 -1.794588 -2.698519 -1.367346 37 1 0 -0.410356 -3.498492 -0.607889 38 1 0 -1.055018 1.212127 -1.357845 39 1 0 -2.820811 0.053048 -2.534422 40 1 0 -5.976129 -1.427370 0.974978 41 1 0 -5.224463 -0.319171 -3.103419 42 1 0 -3.498482 2.302278 2.294191 43 1 0 3.089270 -1.380405 3.194721 44 1 0 -2.688812 4.508220 -1.144539 45 1 0 5.108268 -0.998539 2.266804 46 1 0 3.087392 -0.056838 -1.396428 47 1 0 7.239430 -0.279249 1.288897 48 1 0 5.237982 0.663919 -2.394641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417485 0.000000 3 F 8.735697 4.677205 0.000000 4 O 4.623903 4.258237 6.295288 0.000000 5 N 5.099303 3.599488 6.180179 2.940300 0.000000 6 N 2.557119 5.302367 8.708737 3.123354 4.794805 7 N 5.967992 4.723353 6.518845 2.786879 1.353436 8 N 7.173853 4.960302 6.370159 4.795896 2.186479 9 N 9.346070 12.807407 15.782534 9.530153 11.046641 10 C 3.869294 2.879878 5.666231 1.408511 2.480369 11 C 2.834293 3.077863 6.358525 2.391915 3.841879 12 C 3.690880 2.944491 6.375037 2.407375 1.452379 13 C 5.021824 2.367145 4.131357 2.419988 2.912263 14 C 3.907878 4.089893 6.386865 2.813940 5.029524 15 C 1.747039 4.122785 7.828881 3.029315 4.309740 16 C 5.222599 1.354675 3.584980 3.732063 3.462105 17 C 6.261436 3.611038 3.609139 2.750460 3.658280 18 C 2.535371 6.228467 9.968433 4.402186 5.653419 19 C 6.520801 2.334648 2.342973 4.864077 4.498854 20 C 7.398280 4.104930 2.352437 4.137921 4.651515 21 C 5.973680 3.806114 6.089239 4.213099 1.340199 22 C 1.716439 5.984308 10.140365 5.146961 5.882984 23 C 7.482397 3.586292 1.341979 4.990851 4.980451 24 C 3.982001 7.607262 11.130018 5.192378 6.598468 25 C 7.103085 5.358707 6.590309 4.030712 2.090723 26 C 4.704289 8.694142 12.429101 6.560132 7.734524 27 C 4.972036 8.028675 11.072774 4.900747 6.654110 28 C 6.077264 9.966068 13.533549 7.478236 8.743830 29 C 6.288567 9.389277 12.294189 6.068325 7.800843 30 C 6.761108 10.281477 13.475475 7.269629 8.776245 31 C 8.190991 11.675586 14.740256 8.497032 10.013282 32 H 2.769560 2.323297 6.055480 3.302972 4.109182 33 H 3.307876 3.873642 7.430311 2.591604 2.073604 34 H 3.421669 2.289601 6.338427 3.353478 2.059810 35 H 4.373722 4.944148 6.947434 2.524713 5.193523 36 H 4.778754 3.913555 5.458862 3.100354 5.179619 37 H 3.806135 4.597455 7.070043 3.842746 5.940842 38 H 5.232130 4.595929 6.388156 0.976243 2.456185 39 H 6.478033 4.487078 4.492564 2.333286 3.859425 40 H 6.916143 2.572587 2.607653 5.834664 5.198115 41 H 8.356033 5.187760 2.591623 4.761095 5.448743 42 H 5.871197 3.439383 6.122850 4.886801 2.129362 43 H 2.452214 6.796226 11.098889 6.191211 6.709784 44 H 8.040897 6.359068 7.080972 4.627117 3.131971 45 H 4.434234 8.668513 12.661858 7.058914 7.991789 46 H 4.900545 7.409759 10.152773 3.966584 5.986892 47 H 6.776526 10.823503 14.525015 8.518320 9.655412 48 H 7.110702 9.865543 12.416072 6.217381 8.094025 6 7 8 9 10 6 N 0.000000 7 N 5.091110 0.000000 8 N 6.943950 2.249249 0.000000 9 N 7.608867 10.667362 12.631137 0.000000 10 C 3.221928 2.980875 4.500698 10.364749 0.000000 11 C 2.492925 4.460388 5.940389 10.043059 1.559592 12 C 3.561024 2.435276 3.608053 10.391200 1.545828 13 C 4.666331 3.413801 4.405503 11.811243 1.534891 14 C 3.026511 5.387670 7.027875 10.099287 2.552696 15 C 1.294373 4.905196 6.494147 8.864567 2.558478 16 C 5.506439 4.292006 4.672018 12.901739 2.568705 17 C 5.500311 3.695730 4.729603 12.215325 2.549987 18 C 1.380367 6.003917 7.746050 6.860265 4.438973 19 C 6.836776 5.210045 5.218854 14.201824 3.858688 20 C 6.832775 4.716167 5.267119 13.571430 3.841395 21 C 6.034427 2.196546 1.321286 12.220516 3.606516 22 C 2.310259 6.499729 7.947666 7.763660 4.817701 23 C 7.384755 5.360206 5.474088 14.481933 4.324253 24 C 2.458788 6.709671 8.583376 5.385937 5.545651 25 C 6.394135 1.319677 1.353617 11.693548 4.130879 26 C 3.742616 7.898462 9.660815 4.826412 6.834228 27 C 2.833881 6.489193 8.544386 4.828020 5.596224 28 C 4.876890 8.748251 10.576652 3.505720 7.929542 29 C 4.217167 7.495073 9.563881 3.506778 6.886735 30 C 5.069898 8.570817 10.535122 2.591270 7.955525 31 C 6.469613 9.701365 11.670358 1.157428 9.276433 32 H 3.324954 4.972411 6.095364 10.932456 2.140340 33 H 2.943017 2.741409 4.157406 9.412165 2.159262 34 H 4.036627 3.306756 3.916435 11.069165 2.190085 35 H 2.797778 5.294353 7.174471 9.316017 2.829229 36 H 4.062765 5.511810 6.988091 11.061828 2.770421 37 H 3.260700 6.392105 7.985260 10.147142 3.500217 38 H 3.783971 1.940629 4.073974 9.691624 1.941837 39 H 5.282373 3.550591 4.970836 11.523357 2.715782 40 H 7.563378 6.043112 5.768029 15.035110 4.718909 41 H 7.580677 5.294280 5.856851 13.992296 4.713363 42 H 6.379757 3.225871 2.149358 12.819392 4.014978 43 H 3.352576 7.361443 8.691605 7.730180 5.837371 44 H 7.104019 2.100444 2.149675 11.862890 4.965930 45 H 4.101937 8.321469 9.928243 5.627720 7.128792 46 H 2.453399 5.730516 7.872096 5.646262 4.809205 47 H 5.841968 9.704074 11.456532 3.487291 8.910250 48 H 4.845870 7.616695 9.747425 3.488953 7.208604 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529362 0.000000 14 C 1.531709 3.904518 3.077196 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152116 3.094143 1.391766 3.825866 4.481561 17 C 3.570614 3.639053 1.393806 3.635759 4.923977 18 C 3.676832 4.440480 5.910916 4.280965 2.220090 19 C 4.429687 4.394152 2.446938 4.845309 5.816620 20 C 4.740553 4.799801 2.435483 4.689438 6.171571 21 C 4.906253 2.534603 3.628639 6.128203 5.434299 22 C 3.915983 4.587307 6.197996 4.752702 2.437069 23 C 5.062493 5.077510 2.789384 5.183535 6.521020 24 C 4.943357 5.555365 7.045898 5.336032 3.586066 25 C 5.647306 3.482067 4.227174 6.576375 6.158368 26 C 6.168689 6.700480 8.340285 6.599769 4.727593 27 C 5.221016 5.785644 7.051775 5.389545 4.120838 28 C 7.358863 7.821059 9.440777 7.676093 5.973974 29 C 6.581535 7.050335 8.319523 6.659456 5.504699 30 C 7.539536 7.976971 9.435072 7.705162 6.302077 31 C 8.918548 9.301061 10.737501 9.016311 7.717572 32 H 1.092618 2.820457 2.629916 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148507 2.583267 34 H 2.761980 1.088466 2.830899 4.234243 3.117339 35 H 2.165059 4.180548 3.548277 1.089608 2.745078 36 H 2.173335 4.243960 2.709039 1.091597 3.443628 37 H 2.164290 4.701712 4.017147 1.092085 2.717120 38 H 3.225624 2.420312 2.734869 3.778457 3.760829 39 H 3.764699 3.876368 2.128195 3.649041 4.958607 40 H 5.137194 5.075626 3.422139 5.619738 6.451416 41 H 5.626340 5.709202 3.420811 5.397536 7.033210 42 H 5.096075 2.872842 3.941510 6.406545 5.613170 43 H 4.950037 5.467474 7.200227 5.791716 3.496165 44 H 6.496047 4.465613 5.023392 7.292468 6.999136 45 H 6.352848 6.887121 8.609801 6.898026 4.855230 46 H 4.568574 5.174355 6.202542 4.638859 3.713048 47 H 8.297405 8.728770 10.425957 8.646598 6.869735 48 H 7.043969 7.472206 8.564508 6.993459 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366684 0.000000 18 C 6.633059 6.826978 0.000000 19 C 1.381735 2.781346 7.990101 0.000000 20 C 2.750477 1.389601 8.157710 2.421299 0.000000 21 C 3.758075 4.310702 6.812302 4.515534 4.990877 22 C 6.652824 7.302863 1.365149 8.000022 8.562574 23 C 2.360180 2.382279 8.642882 1.383970 1.382926 24 C 7.907551 7.806810 1.474515 9.258152 9.173352 25 C 4.882513 4.336138 7.258641 5.549839 5.060478 26 C 9.118967 9.163338 2.508882 10.482209 10.525471 27 C 8.100498 7.582979 2.482649 9.404688 8.955340 28 C 10.311678 10.155812 3.777638 11.668601 11.532147 29 C 9.419445 8.749949 3.760813 10.707172 10.112921 30 C 10.450103 9.974544 4.269020 11.774563 11.348919 31 C 11.799230 11.195631 5.702845 13.109806 12.561116 32 H 2.730337 3.847398 4.308751 3.954216 4.807952 33 H 4.129571 4.489625 3.619956 5.458293 5.741312 34 H 2.886437 4.124120 4.769271 4.158716 5.113073 35 H 4.558231 3.852405 4.094881 5.580385 5.004142 36 H 3.371891 3.011346 5.346891 4.154559 3.853852 37 H 4.539829 4.635416 4.297718 5.500930 5.579139 38 H 4.019240 2.902834 4.940681 5.075034 4.221753 39 H 3.346577 1.082517 6.628941 3.863807 2.145902 40 H 2.150235 3.863638 8.634772 1.082349 3.406734 41 H 3.833450 2.163846 8.932697 3.394930 1.083091 42 H 3.696363 4.807708 7.076385 4.381798 5.368615 43 H 7.572330 8.342219 2.208862 8.907800 9.588272 44 H 5.767003 4.884358 7.970789 6.329745 5.514285 45 H 9.243721 9.554882 2.738304 10.607385 10.889563 46 H 7.335688 6.621406 2.669118 8.596825 7.983893 47 H 11.243926 11.186319 4.651801 12.608706 12.560760 48 H 9.755766 8.829168 4.627757 10.990584 10.160961 21 22 23 24 25 21 C 0.000000 22 C 6.877793 0.000000 23 C 5.057549 8.841447 0.000000 24 C 7.794962 2.536578 9.798868 0.000000 25 C 2.090439 7.684990 5.602170 7.940351 0.000000 26 C 8.856989 3.024694 11.097467 1.399334 9.079420 27 C 7.922922 3.767708 9.755942 1.398602 7.708986 28 C 9.882704 4.405924 12.201028 2.419729 9.891836 29 C 9.052189 4.948742 10.989682 2.419708 8.645911 30 C 9.974071 5.208877 12.155776 2.794668 9.697442 31 C 11.198717 6.619081 13.430809 4.228511 10.770643 32 H 4.946471 4.216074 4.823765 5.691125 6.037477 33 H 3.196440 3.838672 6.118600 4.634764 3.873735 34 H 2.646111 4.602975 5.098842 6.028127 4.138328 35 H 6.405431 4.860644 5.737943 4.898928 6.527627 36 H 6.158861 5.777566 4.330558 6.398320 6.582419 37 H 7.007855 4.626081 5.936663 5.362718 7.594298 38 H 3.697732 5.684347 5.121586 5.621488 3.161265 39 H 4.699149 7.294517 3.367809 7.439057 4.285017 40 H 5.021377 8.493834 2.159851 9.967293 6.293850 41 H 5.777345 9.439226 2.140006 9.853115 5.529344 42 H 1.080589 6.935176 5.160581 8.175320 3.149344 43 H 7.616467 1.079278 9.812366 2.940955 8.493881 44 H 3.134860 8.510265 6.188782 8.512324 1.080665 45 H 9.031823 2.728236 11.339624 2.159880 9.482174 46 H 7.297802 4.030396 8.850728 2.142379 6.971308 47 H 10.747623 5.066260 13.191200 3.402144 10.818972 48 H 9.357927 5.889138 11.141984 3.402306 8.719089 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718127 2.452606 2.452866 1.433843 32 H 6.806907 6.140779 8.073325 7.518206 8.387591 33 H 5.729831 4.912676 6.821075 6.148425 7.004302 34 H 7.064830 6.465904 8.276921 7.770595 8.591747 35 H 6.222882 4.700737 7.165016 5.885046 7.023182 36 H 7.680239 6.374551 8.740146 7.612959 8.713961 37 H 6.504167 5.571620 7.605261 6.821152 7.746596 38 H 6.953976 5.251534 7.800873 6.323488 7.529365 39 H 8.825432 7.036160 9.710171 8.110590 9.395181 40 H 11.131885 10.222927 12.367277 11.552771 12.563533 41 H 11.230165 9.506862 12.165145 10.587602 11.875885 42 H 9.166786 8.467297 10.273048 9.652269 10.497030 43 H 2.914285 4.308202 4.247705 5.307135 5.285078 44 H 9.651546 8.130513 10.352790 8.945648 10.031770 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323055 3.266362 0.000000 34 H 9.955431 2.609240 1.777474 0.000000 35 H 8.269964 3.056907 4.252500 4.737691 0.000000 36 H 9.998113 2.499116 4.718430 4.534227 1.773728 37 H 9.061788 2.475842 4.855541 4.874940 1.772307 38 H 8.696784 4.038326 2.602119 3.469907 3.476140 39 H 10.547040 4.309732 4.531629 4.586279 3.548044 40 H 13.925693 4.478113 6.132915 4.635863 6.449544 41 H 13.025610 5.787436 6.596932 6.114249 5.568002 42 H 11.768228 4.909005 3.577178 2.545420 6.839458 43 H 6.624431 5.149968 4.681318 5.387638 5.914996 44 H 11.007268 6.968967 4.770271 5.190431 7.125856 45 H 4.580118 6.836565 5.939352 7.089084 6.680832 46 H 4.595369 5.573767 4.417237 5.955206 3.853157 47 H 2.673005 8.950174 7.712394 9.118735 8.180619 48 H 2.673250 8.046653 6.631899 8.289545 6.106266 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979976 4.813311 0.000000 39 H 3.160114 4.704813 2.417813 0.000000 40 H 4.958588 6.145962 6.051970 4.946065 0.000000 41 H 4.520984 6.285809 4.772439 2.497969 4.292602 42 H 6.427914 7.183838 4.527285 5.369709 4.667904 43 H 6.811897 5.585115 6.679985 8.355054 9.333323 44 H 7.265422 8.341870 3.684970 4.668806 7.108448 45 H 7.984135 6.705881 7.484065 9.328875 11.167658 46 H 5.550951 4.970012 4.332589 6.017805 9.468334 47 H 9.722241 8.513551 8.833307 10.767388 13.269052 48 H 7.862465 7.240295 6.401354 8.083121 11.894709 41 42 43 44 45 41 H 0.000000 42 H 6.243814 0.000000 43 H 10.483842 7.600761 0.000000 44 H 5.794000 4.164927 9.321551 0.000000 45 H 11.664741 9.218041 2.254597 10.136869 0.000000 46 H 8.489381 7.909478 4.778125 7.366664 4.288357 47 H 13.215244 11.089529 4.697717 11.287669 2.452658 48 H 10.532407 10.049635 6.327495 8.898059 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747195 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4851710767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3159. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1452 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3159. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000424 -0.000002545 -0.000002078 2 9 0.000000279 -0.000002016 -0.000000415 3 9 -0.000000114 0.000001172 0.000000386 4 8 -0.000000191 0.000001143 0.000000451 5 7 0.000000366 -0.000001320 0.000003079 6 7 0.000000344 0.000000211 -0.000001265 7 7 -0.000000450 0.000000309 0.000003263 8 7 0.000000141 -0.000000829 0.000004410 9 7 -0.000000317 0.000002116 -0.000000664 10 6 0.000000010 0.000000239 0.000000266 11 6 0.000000126 -0.000000455 -0.000001318 12 6 0.000000132 -0.000000908 0.000001333 13 6 -0.000000117 0.000000406 -0.000000239 14 6 -0.000000022 0.000000808 -0.000002613 15 6 0.000000266 -0.000001367 -0.000001179 16 6 -0.000000214 -0.000000813 0.000000232 17 6 -0.000000364 0.000001713 0.000000550 18 6 -0.000000166 -0.000001345 -0.000001716 19 6 0.000000485 -0.000000438 0.000000310 20 6 -0.000000449 0.000002003 0.000000669 21 6 0.000000262 -0.000001861 0.000003480 22 6 0.000000669 -0.000002414 -0.000001686 23 6 -0.000000310 0.000001034 -0.000000190 24 6 0.000000204 -0.000000329 -0.000001278 25 6 -0.000000495 0.000000874 0.000004784 26 6 0.000000521 -0.000001108 -0.000001493 27 6 -0.000000165 0.000001117 -0.000001149 28 6 0.000000082 -0.000000656 -0.000001056 29 6 -0.000000443 0.000001614 -0.000000557 30 6 -0.000000124 0.000000967 -0.000001192 31 6 -0.000000347 0.000001483 -0.000000502 32 1 0.000000376 -0.000001072 -0.000001822 33 1 0.000000145 -0.000001263 0.000001267 34 1 0.000000383 -0.000002175 0.000000842 35 1 -0.000000244 0.000001830 -0.000002146 36 1 -0.000000146 0.000001405 -0.000002403 37 1 -0.000000047 0.000000663 -0.000003508 38 1 -0.000000356 0.000001336 0.000001687 39 1 -0.000000445 0.000002542 0.000000764 40 1 0.000000185 -0.000001321 -0.000000250 41 1 -0.000000646 0.000003062 0.000000777 42 1 0.000000355 -0.000002566 0.000003270 43 1 0.000000732 -0.000003294 -0.000002018 44 1 -0.000000364 0.000001064 0.000005396 45 1 0.000000482 -0.000002263 -0.000002037 46 1 -0.000000207 0.000001604 -0.000000508 47 1 0.000000294 -0.000001129 -0.000001654 48 1 -0.000000522 0.000002774 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005396 RMS 0.000001488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000094 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 3.18D-11 DEPred=-2.24D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.01211424D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30143 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62596 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61532 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64272 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95760 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 -0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 -0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94247 -0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 -0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 0.00000 0.00000 0.00000 0.00000 2.07789 A40 2.04404 -0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 -0.00000 0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 0.00000 0.00000 0.00000 0.00000 2.13087 A43 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A46 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 -0.00000 0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 -0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A55 2.14383 -0.00000 0.00000 0.00000 0.00000 2.14383 A56 2.21122 -0.00000 0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 -0.00000 0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 -0.00000 0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 -0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 0.00000 0.00000 0.00000 0.00000 2.13127 A63 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10034 A75 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09935 A77 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A78 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A79 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A80 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A81 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00652 -0.00000 0.00000 -0.00001 -0.00001 0.00651 D2 3.12155 -0.00000 0.00000 -0.00000 -0.00000 3.12155 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.13165 0.00000 0.00000 -0.00000 -0.00000 3.13165 D5 -2.81276 -0.00000 0.00000 -0.00000 -0.00000 -2.81276 D6 -0.73142 0.00000 0.00000 -0.00000 -0.00000 -0.73142 D7 1.38945 0.00000 0.00000 0.00000 0.00000 1.38945 D8 3.11485 0.00000 0.00000 0.00001 0.00001 3.11486 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98063 0.00000 0.00000 0.00001 0.00001 -0.98062 D11 1.10873 0.00000 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-0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.013226D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743828 2.565072 2 9 0 -3.543922 -1.092375 1.743315 3 9 0 -7.012262 -1.094052 -1.394655 4 8 0 -0.864934 0.257818 -1.278706 5 7 0 -2.114335 2.041053 0.697261 6 7 0 1.541052 -1.028289 0.241965 7 7 0 -1.823938 2.732772 -0.429231 8 7 0 -3.466205 3.759437 0.714463 9 7 0 8.629799 0.991814 -1.645808 10 6 0 -1.554005 -0.222508 -0.148054 11 6 0 -0.891256 -1.574431 0.258637 12 6 0 -1.417105 0.803482 1.000069 13 6 0 -3.033842 -0.459031 -0.479763 14 6 0 -0.807068 -2.534103 -0.932194 15 6 0 0.474436 -1.400002 0.874076 16 6 0 -3.958617 -0.880203 0.471248 17 6 0 -3.520148 -0.263907 -1.771322 18 6 0 2.646798 -0.984815 1.067098 19 6 0 -5.295201 -1.101238 0.199450 20 6 0 -4.854830 -0.472620 -2.096982 21 6 0 -3.095972 2.667840 1.360329 22 6 0 2.403129 -1.339570 2.362632 23 6 0 -5.719288 -0.887645 -1.100513 24 6 0 3.942753 -0.568975 0.499847 25 6 0 -2.662291 3.750476 -0.374536 26 6 0 5.123745 -0.629165 1.248025 27 6 0 4.000751 -0.101174 -0.816924 28 6 0 6.329859 -0.228376 0.701849 29 6 0 5.202459 0.301257 -1.373870 30 6 0 6.374299 0.240245 -0.615012 31 6 0 7.622240 0.655968 -1.185733 32 1 0 -1.536911 -2.014341 1.022459 33 1 0 -0.359601 1.030084 1.143001 34 1 0 -1.830299 0.414707 1.928983 35 1 0 -0.148687 -2.126451 -1.698745 36 1 0 -1.794592 -2.698529 -1.367331 37 1 0 -0.410376 -3.498514 -0.607856 38 1 0 -1.055013 1.212101 -1.357860 39 1 0 -2.820805 0.053012 -2.534425 40 1 0 -5.976138 -1.427347 0.974988 41 1 0 -5.224461 -0.319204 -3.103422 42 1 0 -3.498452 2.302316 2.294178 43 1 0 3.089276 -1.380408 3.194723 44 1 0 -2.688783 4.508210 -1.144585 45 1 0 5.108289 -0.998694 2.266750 46 1 0 3.087356 -0.056689 -1.396372 47 1 0 7.239448 -0.279380 1.288848 48 1 0 5.237940 0.664092 -2.394582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417499 0.000000 3 F 8.735703 4.677204 0.000000 4 O 4.623908 4.258240 6.295287 0.000000 5 N 5.099316 3.599489 6.180184 2.940302 0.000000 6 N 2.557119 5.302369 8.708733 3.123344 4.794789 7 N 5.968005 4.723352 6.518844 2.786879 1.353436 8 N 7.173865 4.960308 6.370185 4.795901 2.186480 9 N 9.346067 12.807400 15.782522 9.530136 11.046597 10 C 3.869301 2.879881 5.666231 1.408512 2.480370 11 C 2.834293 3.077870 6.358526 2.391914 3.841879 12 C 3.690893 2.944493 6.375039 2.407376 1.452379 13 C 5.021831 2.367146 4.131356 2.419988 2.912266 14 C 3.907873 4.089902 6.386866 2.813936 5.029524 15 C 1.747038 4.122792 7.828882 3.029315 4.309740 16 C 5.222608 1.354674 3.584979 3.732064 3.462108 17 C 6.261439 3.611038 3.609139 2.750459 3.658285 18 C 2.535371 6.228471 9.968430 4.402181 5.653410 19 C 6.520810 2.334647 2.342973 4.864077 4.498857 20 C 7.398285 4.104931 2.352436 4.137920 4.651521 21 C 5.973692 3.806121 6.089260 4.213103 1.340199 22 C 1.716439 5.984319 10.140369 5.146963 5.882988 23 C 7.482404 3.586292 1.341978 4.990850 4.980457 24 C 3.982000 7.607263 11.130013 5.192369 6.598449 25 C 7.103099 5.358710 6.590322 4.030717 2.090725 26 C 4.704288 8.694155 12.429101 6.560136 7.734547 27 C 4.972035 8.028661 11.072761 4.900715 6.654034 28 C 6.077262 9.966077 13.533548 7.478237 8.743840 29 C 6.288565 9.389262 12.294175 6.068296 7.800766 30 C 6.761106 10.281473 13.475467 7.269614 8.776211 31 C 8.190988 11.675581 14.740246 8.497016 10.013242 32 H 2.769561 2.323305 6.055481 3.302971 4.109184 33 H 3.307887 3.873643 7.430313 2.591606 2.073604 34 H 3.421684 2.289601 6.338427 3.353478 2.059810 35 H 4.373709 4.944159 6.947445 2.524714 5.193525 36 H 4.778753 3.913567 5.458862 3.100340 5.179615 37 H 3.806129 4.597458 7.070035 3.842745 5.940842 38 H 5.232137 4.595929 6.388153 0.976243 2.456185 39 H 6.478032 4.487078 4.492565 2.333282 3.859430 40 H 6.916155 2.572588 2.607651 5.834665 5.198120 41 H 8.356037 5.187761 2.591623 4.761094 5.448751 42 H 5.871211 3.439396 6.122880 4.886807 2.129362 43 H 2.452217 6.796239 11.098894 6.191214 6.709790 44 H 8.040910 6.359071 7.080984 4.627121 3.131972 45 H 4.434232 8.668536 12.661862 7.058929 7.991849 46 H 4.900543 7.409732 10.152754 3.966530 5.986769 47 H 6.776525 10.823519 14.525017 8.518329 9.655446 48 H 7.110700 9.865519 12.416053 6.217340 8.093915 6 7 8 9 10 6 N 0.000000 7 N 5.091094 0.000000 8 N 6.943932 2.249248 0.000000 9 N 7.608866 10.667316 12.631070 0.000000 10 C 3.221920 2.980874 4.500704 10.364734 0.000000 11 C 2.492924 4.460388 5.940395 10.043058 1.559593 12 C 3.561011 2.435277 3.608054 10.391170 1.545828 13 C 4.666326 3.413800 4.405518 11.811230 1.534892 14 C 3.026515 5.387668 7.027882 10.099297 2.552696 15 C 1.294374 4.905197 6.494147 8.864567 2.558479 16 C 5.506438 4.292005 4.672032 12.901729 2.568707 17 C 5.500304 3.695730 4.729624 12.215310 2.549987 18 C 1.380365 6.003910 7.746037 6.860264 4.438969 19 C 6.836774 5.210042 5.218873 14.201813 3.858688 20 C 6.832770 4.716167 5.267144 13.571417 3.841396 21 C 6.034409 2.196545 1.321287 12.220460 3.606521 22 C 2.310260 6.499736 7.947667 7.763656 4.817705 23 C 7.384752 5.360204 5.474112 14.481920 4.324253 24 C 2.458788 6.709654 8.583348 5.385936 5.545643 25 C 6.394119 1.319677 1.353616 11.693488 4.130884 26 C 3.742613 7.898489 9.660837 4.826412 6.834234 27 C 2.833886 6.489111 8.544290 4.828018 5.596197 28 C 4.876887 8.748266 10.576657 3.505721 7.929544 29 C 4.217170 7.494990 9.563780 3.506776 6.886709 30 C 5.069898 8.570782 10.535071 2.591270 7.955513 31 C 6.469612 9.701324 11.670299 1.157428 9.276419 32 H 3.324954 4.972411 6.095371 10.932457 2.140340 33 H 2.942999 2.741413 4.157403 9.412132 2.159262 34 H 4.036617 3.306757 3.916436 11.069140 2.190084 35 H 2.797773 5.294354 7.174481 9.316019 2.829233 36 H 4.062765 5.511799 6.988096 11.061832 2.770415 37 H 3.260717 6.392104 7.985266 10.147175 3.500216 38 H 3.783958 1.940629 4.073978 9.691596 1.941836 39 H 5.282362 3.550592 4.970855 11.523339 2.715780 40 H 7.563379 6.043110 5.768047 15.035102 4.718911 41 H 7.580671 5.294281 5.856878 13.992281 4.713364 42 H 6.379742 3.225871 2.149358 12.819336 4.014986 43 H 3.352576 7.361452 8.691607 7.730173 5.837375 44 H 7.104002 2.100444 2.149676 11.862823 4.965933 45 H 4.101928 8.321534 9.928311 5.627723 7.128808 46 H 2.453408 5.730381 7.871951 5.646260 4.809160 47 H 5.841965 9.704114 11.456569 3.487293 8.910260 48 H 4.845876 7.616572 9.747280 3.488950 7.208569 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525872 2.529364 0.000000 14 C 1.531710 3.904518 3.077197 0.000000 15 C 1.508081 2.906741 3.876380 2.488182 0.000000 16 C 3.152120 3.094144 1.391767 3.825872 4.481565 17 C 3.570613 3.639055 1.393805 3.635756 4.923976 18 C 3.676831 4.440474 5.910914 4.280964 2.220088 19 C 4.429689 4.394153 2.446938 4.845313 5.816622 20 C 4.740553 4.799803 2.435483 4.689437 6.171572 21 C 4.906258 2.534603 3.628652 6.128209 5.434298 22 C 3.915984 4.587313 6.198001 4.752699 2.437069 23 C 5.062495 5.077513 2.789383 5.183537 6.521022 24 C 4.943356 5.555352 7.045893 5.336034 3.586066 25 C 5.647310 3.482069 4.227183 6.576379 6.158369 26 C 6.168684 6.700499 8.340290 6.599749 4.727589 27 C 5.221020 5.785588 7.051755 5.389578 4.120841 28 C 7.358859 7.821069 9.440779 7.676079 5.973972 29 C 6.581539 7.050280 8.319503 6.659486 5.504702 30 C 7.539536 7.976948 9.435062 7.705169 6.302077 31 C 8.918548 9.301034 10.737490 9.016321 7.717572 32 H 1.092618 2.820458 2.629917 2.150230 2.108304 33 H 2.801475 1.090914 3.464447 4.148505 2.583265 34 H 2.761979 1.088466 2.830899 4.234243 3.117339 35 H 2.165059 4.180549 3.548286 1.089608 2.745072 36 H 2.173335 4.243956 2.709035 1.091597 3.443627 37 H 2.164289 4.701712 4.017143 1.092084 2.717125 38 H 3.225622 2.420312 2.734867 3.778453 3.760829 39 H 3.764695 3.876368 2.128194 3.649033 4.958603 40 H 5.137199 5.075629 3.422139 5.619745 6.451421 41 H 5.626340 5.709205 3.420812 5.397534 7.033210 42 H 5.096084 2.872843 3.941528 6.406557 5.613171 43 H 4.950038 5.467481 7.200233 5.791714 3.496165 44 H 6.496049 4.465615 5.023399 7.292470 6.999137 45 H 6.352837 6.887168 8.609813 6.897983 4.855222 46 H 4.568583 5.174263 6.202509 4.638920 3.713054 47 H 8.297400 8.728797 10.425965 8.646573 6.869732 48 H 7.043976 7.472129 8.564480 6.993507 6.134784 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633060 6.826973 0.000000 19 C 1.381734 2.781345 7.990101 0.000000 20 C 2.750478 1.389601 8.157706 2.421299 0.000000 21 C 3.758088 4.310720 6.812289 4.515551 4.990898 22 C 6.652831 7.302865 1.365150 8.000028 8.562577 23 C 2.360181 2.382278 8.642880 1.383971 1.382926 24 C 7.907549 7.806802 1.474515 9.258150 9.173345 25 C 4.882520 4.336151 7.258630 5.549848 5.060493 26 C 9.118975 9.163338 2.508882 10.482214 10.525471 27 C 8.100482 7.582960 2.482650 9.404673 8.955324 28 C 10.311682 10.155810 3.777637 11.668604 11.532145 29 C 9.419428 8.749929 3.760813 10.707157 10.112905 30 C 10.450096 9.974532 4.269019 11.774555 11.348909 31 C 11.799222 11.195619 5.702844 13.109797 12.561104 32 H 2.730341 3.847396 4.308751 3.954219 4.807952 33 H 4.129572 4.489627 3.619947 5.458294 5.741315 34 H 2.886437 4.124120 4.769267 4.158716 5.113074 35 H 4.558242 3.852413 4.094869 5.580396 5.004152 36 H 3.371897 3.011334 5.346888 4.154564 3.853845 37 H 4.539827 4.635408 4.297728 5.500926 5.579131 38 H 4.019239 2.902832 4.940675 5.075031 4.221752 39 H 3.346577 1.082517 6.628932 3.863806 2.145903 40 H 2.150235 3.863638 8.634775 1.082349 3.406734 41 H 3.833452 2.163846 8.932692 3.394930 1.083091 42 H 3.696383 4.807729 7.076373 4.381823 5.368642 43 H 7.572339 8.342221 2.208861 8.907808 9.588276 44 H 5.767008 4.884370 7.970777 6.329752 5.514298 45 H 9.243736 9.554887 2.738302 10.607396 10.889566 46 H 7.335661 6.621377 2.669119 8.596802 7.983869 47 H 11.243937 11.186321 4.651800 12.608714 12.560762 48 H 9.755742 8.829141 4.627757 10.990562 10.160939 21 22 23 24 25 21 C 0.000000 22 C 6.877795 0.000000 23 C 5.057569 8.841451 0.000000 24 C 7.794938 2.536577 9.798864 0.000000 25 C 2.090439 7.684994 5.602182 7.940328 0.000000 26 C 8.857009 3.024694 11.097469 1.399334 9.079445 27 C 7.922837 3.767704 9.755927 1.398603 7.708894 28 C 9.882710 4.405923 12.201028 2.419729 9.891846 29 C 9.052101 4.948738 10.989667 2.419707 8.645813 30 C 9.974027 5.208874 12.155767 2.794667 9.697397 31 C 11.198666 6.619076 13.430799 4.228509 10.770589 32 H 4.946478 4.216076 4.823767 5.691126 6.037482 33 H 3.196436 3.838676 6.118602 4.634748 3.873736 34 H 2.646112 4.602983 5.098843 6.028117 4.138329 35 H 6.405439 4.860630 5.737954 4.898920 6.527635 36 H 6.158867 5.777565 4.330557 6.398319 6.582417 37 H 7.007860 4.626083 5.936656 5.362735 7.594301 38 H 3.697735 5.684350 5.121583 5.621475 3.161269 39 H 4.699165 7.294514 3.367809 7.439045 4.285031 40 H 5.021394 8.493843 2.159850 9.967294 6.293858 41 H 5.777367 9.439228 2.140006 9.853108 5.529361 42 H 1.080589 6.935177 5.160610 8.175296 3.149344 43 H 7.616470 1.079278 9.812373 2.940952 8.493886 44 H 3.134861 8.510268 6.188793 8.512299 1.080665 45 H 9.031887 2.728238 11.339630 2.159879 9.482242 46 H 7.297671 4.030392 8.850706 2.142379 6.971162 47 H 10.747657 5.066261 13.191204 3.402145 10.819012 48 H 9.357802 5.889133 11.141963 3.402305 8.718945 26 27 28 29 30 26 C 0.000000 27 C 2.409130 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420775 0.000000 30 C 2.406380 2.406463 1.398465 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140785 8.073322 7.518211 8.387592 33 H 5.729854 4.912608 6.821086 6.148361 7.004274 34 H 7.064850 6.465856 8.276932 7.770548 8.591727 35 H 6.222850 4.700765 7.164991 5.885073 7.023181 36 H 7.680218 6.374575 8.740130 7.612982 8.713963 37 H 6.504149 5.571685 7.605254 6.821214 7.746624 38 H 6.953989 5.251481 7.800879 6.323437 7.529343 39 H 8.825428 7.036136 9.710165 8.110567 9.395166 40 H 11.131893 10.222915 12.367283 11.552759 12.563528 41 H 11.230162 9.506847 12.165140 10.587586 11.875874 42 H 9.166805 8.467217 10.273053 9.652185 10.496987 43 H 2.914286 4.308194 4.247702 5.307126 5.285071 44 H 9.651570 8.130415 10.352800 8.945543 10.031721 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386362 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867058 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323025 3.266361 0.000000 34 H 9.955408 2.609241 1.777474 0.000000 35 H 8.269966 3.056907 4.252496 4.737691 0.000000 36 H 9.998117 2.499121 4.718424 4.534226 1.773728 37 H 9.061819 2.475838 4.855541 4.874939 1.772308 38 H 8.696760 4.038325 2.602122 3.469906 3.476141 39 H 10.547024 4.309728 4.531629 4.586277 3.548047 40 H 13.925688 4.478119 6.132918 4.635865 6.449556 41 H 13.025598 5.787436 6.596935 6.114251 5.568011 42 H 11.768178 4.909016 3.577173 2.545421 6.839469 43 H 6.624423 5.149971 4.681323 5.387648 5.914982 44 H 11.007209 6.968971 4.770272 5.190432 7.125862 45 H 4.580119 6.836555 5.939408 7.089132 6.680777 46 H 4.595369 5.573777 4.417126 5.955127 3.853222 47 H 2.673004 8.950169 7.712426 9.118764 8.180582 48 H 2.673250 8.046662 6.631810 8.289477 6.106314 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979961 4.813310 0.000000 39 H 3.160095 4.704803 2.417811 0.000000 40 H 4.958597 6.145960 6.051969 4.946065 0.000000 41 H 4.520974 6.285800 4.772438 2.497971 4.292602 42 H 6.427927 7.183846 4.527289 5.369728 4.667931 43 H 6.811897 5.585118 6.679989 8.355051 9.333335 44 H 7.265417 8.341872 3.684973 4.668819 7.108455 45 H 7.984094 6.705827 7.484097 9.328875 11.167673 46 H 5.550998 4.970115 4.332498 6.017771 9.468314 47 H 9.722215 8.513526 8.833327 10.767386 13.269064 48 H 7.862504 7.240383 6.401279 8.083091 11.894690 41 42 43 44 45 41 H 0.000000 42 H 6.243842 0.000000 43 H 10.483845 7.600763 0.000000 44 H 5.794016 4.164927 9.321555 0.000000 45 H 11.664741 9.218103 2.254607 10.136939 0.000000 46 H 8.489360 7.909357 4.778116 7.366511 4.288357 47 H 13.215243 11.089560 4.697718 11.287709 2.452661 48 H 10.532386 10.049517 6.327485 8.897903 4.950725 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747185 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4852676067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1350 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2723 1530. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000767 -0.000002991 -0.000001703 2 9 0.000000524 -0.000002034 -0.000000299 3 9 -0.000000368 0.000001197 0.000000239 4 8 -0.000000334 0.000001504 0.000000650 5 7 -0.000000268 -0.000000282 0.000002198 6 7 -0.000000250 -0.000000751 -0.000001341 7 7 0.000000082 0.000000413 0.000003504 8 7 -0.000000180 -0.000001036 0.000005229 9 7 -0.000000433 0.000002033 -0.000000438 10 6 -0.000000058 -0.000000122 0.000000038 11 6 0.000000107 -0.000000199 -0.000001496 12 6 0.000000204 -0.000001421 0.000001124 13 6 -0.000000028 0.000000322 0.000000743 14 6 -0.000000158 0.000001094 -0.000002238 15 6 0.000000217 -0.000000367 -0.000001906 16 6 0.000000547 -0.000000520 -0.000000411 17 6 -0.000000332 0.000001735 0.000000445 18 6 0.000000775 -0.000000724 -0.000001193 19 6 -0.000000406 -0.000000459 -0.000000436 20 6 -0.000000318 0.000002040 0.000000419 21 6 0.000000017 -0.000001272 0.000003640 22 6 0.000000340 -0.000002440 -0.000001965 23 6 -0.000000037 0.000000785 0.000000852 24 6 0.000000015 -0.000000478 -0.000001315 25 6 0.000000111 -0.000000440 0.000004424 26 6 -0.000000022 -0.000001187 -0.000001707 27 6 -0.000000145 0.000000881 -0.000000416 28 6 0.000000232 -0.000000355 -0.000001805 29 6 -0.000000128 0.000001698 -0.000000696 30 6 -0.000000146 0.000000792 -0.000000576 31 6 -0.000000129 0.000001635 -0.000000990 32 1 0.000000174 -0.000001285 -0.000001661 33 1 0.000000231 -0.000001246 0.000001250 34 1 0.000000347 -0.000002117 0.000000968 35 1 -0.000000257 0.000001728 -0.000002141 36 1 -0.000000185 0.000001316 -0.000002449 37 1 0.000000098 0.000000547 -0.000003606 38 1 -0.000000285 0.000001438 0.000001487 39 1 -0.000000576 0.000002591 0.000000647 40 1 0.000000333 -0.000001275 -0.000000223 41 1 -0.000000551 0.000003090 0.000000809 42 1 0.000000375 -0.000002656 0.000003219 43 1 0.000000640 -0.000003308 -0.000001953 44 1 -0.000000463 0.000001119 0.000005478 45 1 0.000000506 -0.000002197 -0.000001925 46 1 -0.000000348 0.000001579 -0.000000661 47 1 0.000000240 -0.000001080 -0.000001624 48 1 -0.000000477 0.000002706 -0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005478 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000438 RMS 0.000000112 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -1.73D-11 DEPred=-3.01D-11 R= 5.73D-01 Trust test= 5.73D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.38045052D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48402 0.51598 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 0.00000 -0.00000 0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 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-0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64272 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 0.00000 -0.00000 2.64075 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.643911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743825 2.565067 2 9 0 -3.543917 -1.092386 1.743310 3 9 0 -7.012261 -1.094049 -1.394657 4 8 0 -0.864935 0.257831 -1.278703 5 7 0 -2.114342 2.041052 0.697272 6 7 0 1.541055 -1.028289 0.241961 7 7 0 -1.823944 2.732779 -0.429214 8 7 0 -3.466223 3.759427 0.714479 9 7 0 8.629810 0.991791 -1.645811 10 6 0 -1.554005 -0.222503 -0.148054 11 6 0 -0.891254 -1.574427 0.258630 12 6 0 -1.417108 0.803482 1.000074 13 6 0 -3.033842 -0.459027 -0.479764 14 6 0 -0.807065 -2.534093 -0.932205 15 6 0 0.474438 -1.399998 0.874070 16 6 0 -3.958614 -0.880206 0.471245 17 6 0 -3.520149 -0.263895 -1.771322 18 6 0 2.646800 -0.984813 1.067096 19 6 0 -5.295199 -1.101243 0.199447 20 6 0 -4.854830 -0.472609 -2.096982 21 6 0 -3.095986 2.667829 1.360340 22 6 0 2.403128 -1.339566 2.362629 23 6 0 -5.719287 -0.887643 -1.100515 24 6 0 3.942756 -0.568977 0.499846 25 6 0 -2.662304 3.750477 -0.374517 26 6 0 5.123741 -0.629125 1.248038 27 6 0 4.000764 -0.101220 -0.816941 28 6 0 6.329856 -0.228341 0.701862 29 6 0 5.202474 0.301205 -1.373888 30 6 0 6.374306 0.240233 -0.615015 31 6 0 7.622248 0.655950 -1.185737 32 1 0 -1.536908 -2.014341 1.022450 33 1 0 -0.359604 1.030087 1.143007 34 1 0 -1.830300 0.414701 1.928987 35 1 0 -0.148690 -2.126435 -1.698757 36 1 0 -1.794590 -2.698524 -1.367339 37 1 0 -0.410366 -3.498503 -0.607873 38 1 0 -1.055016 1.212114 -1.357853 39 1 0 -2.820809 0.053030 -2.534424 40 1 0 -5.976133 -1.427358 0.974983 41 1 0 -5.224462 -0.319187 -3.103421 42 1 0 -3.498467 2.302296 2.294184 43 1 0 3.089273 -1.380407 3.194722 44 1 0 -2.688798 4.508215 -1.144562 45 1 0 5.108279 -0.998614 2.266778 46 1 0 3.087375 -0.056766 -1.396401 47 1 0 7.239439 -0.279312 1.288873 48 1 0 5.237962 0.664003 -2.394612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417491 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623906 4.258238 6.295287 0.000000 5 N 5.099310 3.599488 6.180181 2.940301 0.000000 6 N 2.557119 5.302368 8.708735 3.123349 4.794798 7 N 5.967999 4.723352 6.518844 2.786879 1.353436 8 N 7.173860 4.960305 6.370171 4.795898 2.186479 9 N 9.346069 12.807403 15.782528 9.530144 11.046619 10 C 3.869298 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690887 2.944492 6.375038 2.407375 1.452379 13 C 5.021828 2.367145 4.131357 2.419988 2.912264 14 C 3.907875 4.089897 6.386865 2.813938 5.029524 15 C 1.747038 4.122788 7.828882 3.029315 4.309740 16 C 5.222603 1.354674 3.584979 3.732063 3.462106 17 C 6.261438 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228468 9.968431 4.402184 5.653414 19 C 6.520805 2.334647 2.342973 4.864077 4.498855 20 C 7.398282 4.104930 2.352436 4.137920 4.651518 21 C 5.973686 3.806117 6.089249 4.213101 1.340199 22 C 1.716439 5.984313 10.140366 5.146962 5.882986 23 C 7.482401 3.586292 1.341979 4.990851 4.980454 24 C 3.982000 7.607262 11.130016 5.192374 6.598459 25 C 7.103093 5.358708 6.590315 4.030714 2.090724 26 C 4.704288 8.694148 12.429101 6.560134 7.734535 27 C 4.972035 8.028668 11.072768 4.900732 6.654073 28 C 6.077263 9.966072 13.533549 7.478237 8.743835 29 C 6.288566 9.389269 12.294182 6.068311 7.800805 30 C 6.761107 10.281474 13.475471 7.269622 8.776228 31 C 8.190990 11.675583 14.740251 8.497024 10.013262 32 H 2.769560 2.323301 6.055480 3.302971 4.109183 33 H 3.307882 3.873643 7.430312 2.591605 2.073604 34 H 3.421677 2.289601 6.338427 3.353478 2.059810 35 H 4.373716 4.944153 6.947439 2.524714 5.193524 36 H 4.778753 3.913561 5.458862 3.100347 5.179617 37 H 3.806131 4.597456 7.070039 3.842745 5.940842 38 H 5.232134 4.595929 6.388155 0.976243 2.456185 39 H 6.478033 4.487078 4.492565 2.333285 3.859427 40 H 6.916148 2.572587 2.607652 5.834664 5.198117 41 H 8.356035 5.187761 2.591623 4.761094 5.448746 42 H 5.871204 3.439389 6.122864 4.886804 2.129362 43 H 2.452215 6.796231 11.098891 6.191213 6.709787 44 H 8.040904 6.359069 7.080978 4.627119 3.131971 45 H 4.434233 8.668524 12.661860 7.058922 7.991818 46 H 4.900544 7.409745 10.152764 3.966558 5.986832 47 H 6.776526 10.823510 14.525016 8.518325 9.655428 48 H 7.110701 9.865531 12.416063 6.217361 8.093971 6 7 8 9 10 6 N 0.000000 7 N 5.091102 0.000000 8 N 6.943942 2.249249 0.000000 9 N 7.608867 10.667339 12.631104 0.000000 10 C 3.221925 2.980874 4.500701 10.364742 0.000000 11 C 2.492925 4.460388 5.940392 10.043059 1.559592 12 C 3.561017 2.435276 3.608053 10.391185 1.545828 13 C 4.666329 3.413800 4.405510 11.811237 1.534891 14 C 3.026513 5.387669 7.027878 10.099292 2.552696 15 C 1.294373 4.905197 6.494147 8.864567 2.558478 16 C 5.506438 4.292005 4.672024 12.901734 2.568706 17 C 5.500308 3.695730 4.729613 12.215318 2.549987 18 C 1.380366 6.003914 7.746044 6.860265 4.438971 19 C 6.836775 5.210044 5.218863 14.201818 3.858688 20 C 6.832773 4.716167 5.267131 13.571424 3.841395 21 C 6.034418 2.196545 1.321286 12.220488 3.606519 22 C 2.310259 6.499732 7.947667 7.763658 4.817703 23 C 7.384754 5.360205 5.474099 14.481927 4.324253 24 C 2.458788 6.709663 8.583362 5.385937 5.545647 25 C 6.394127 1.319677 1.353617 11.693518 4.130881 26 C 3.742614 7.898475 9.660826 4.826412 6.834231 27 C 2.833884 6.489153 8.544339 4.828019 5.596211 28 C 4.876888 8.748258 10.576654 3.505721 7.929543 29 C 4.217168 7.495032 9.563832 3.506777 6.886722 30 C 5.069898 8.570799 10.535097 2.591270 7.955519 31 C 6.469613 9.701345 11.670329 1.157428 9.276426 32 H 3.324954 4.972411 6.095367 10.932456 2.140340 33 H 2.943008 2.741411 4.157405 9.412148 2.159262 34 H 4.036622 3.306757 3.916435 11.069152 2.190084 35 H 2.797776 5.294353 7.174476 9.316018 2.829231 36 H 4.062765 5.511805 6.988094 11.061830 2.770418 37 H 3.260708 6.392104 7.985263 10.147158 3.500217 38 H 3.783965 1.940629 4.073976 9.691611 1.941837 39 H 5.282368 3.550591 4.970845 11.523349 2.715781 40 H 7.563379 6.043111 5.768037 15.035106 4.718910 41 H 7.580675 5.294280 5.856864 13.992289 4.713363 42 H 6.379749 3.225871 2.149358 12.819364 4.014981 43 H 3.352576 7.361447 8.691606 7.730177 5.837373 44 H 7.104011 2.100444 2.149675 11.862857 4.965931 45 H 4.101932 8.321501 9.928276 5.627722 7.128800 46 H 2.453404 5.730450 7.872025 5.646261 4.809183 47 H 5.841966 9.704093 11.456550 3.487292 8.910255 48 H 4.845873 7.616635 9.747354 3.488952 7.208587 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077196 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825869 4.481563 17 C 3.570614 3.639054 1.393805 3.635758 4.923977 18 C 3.676831 4.440477 5.910915 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845311 5.816621 20 C 4.740553 4.799802 2.435483 4.689438 6.171572 21 C 4.906255 2.534603 3.628645 6.128206 5.434298 22 C 3.915983 4.587310 6.197998 4.752701 2.437069 23 C 5.062494 5.077511 2.789383 5.183536 6.521021 24 C 4.943356 5.555359 7.045895 5.336033 3.586066 25 C 5.647308 3.482068 4.227178 6.576377 6.158369 26 C 6.168686 6.700489 8.340287 6.599759 4.727591 27 C 5.221018 5.785617 7.051765 5.389562 4.120839 28 C 7.358861 7.821063 9.440778 7.676087 5.973973 29 C 6.581537 7.050308 8.319513 6.659471 5.504701 30 C 7.539536 7.976959 9.435067 7.705166 6.302077 31 C 8.918548 9.301047 10.737496 9.016317 7.717572 32 H 1.092618 2.820457 2.629916 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148506 2.583266 34 H 2.761979 1.088466 2.830899 4.234243 3.117339 35 H 2.165059 4.180549 3.548281 1.089608 2.745075 36 H 2.173335 4.243958 2.709037 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778455 3.760829 39 H 3.764697 3.876368 2.128195 3.649037 4.958605 40 H 5.137196 5.075627 3.422139 5.619741 6.451418 41 H 5.626340 5.709203 3.420811 5.397535 7.033210 42 H 5.096079 2.872842 3.941519 6.406551 5.613170 43 H 4.950038 5.467477 7.200230 5.791715 3.496165 44 H 6.496048 4.465614 5.023395 7.292469 6.999137 45 H 6.352843 6.887144 8.609806 6.898005 4.855226 46 H 4.568579 5.174310 6.202526 4.638889 3.713051 47 H 8.297403 8.728783 10.425961 8.646586 6.869733 48 H 7.043972 7.472168 8.564495 6.993483 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633060 6.826975 0.000000 19 C 1.381734 2.781346 7.990101 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758081 4.310711 6.812296 4.515542 4.990887 22 C 6.652827 7.302864 1.365150 8.000024 8.562576 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907549 7.806806 1.474515 9.258151 9.173349 25 C 4.882516 4.336144 7.258636 5.549843 5.060485 26 C 9.118971 9.163338 2.508882 10.482211 10.525471 27 C 8.100490 7.582970 2.482649 9.404680 8.955333 28 C 10.311680 10.155811 3.777638 11.668602 11.532146 29 C 9.419437 8.749939 3.760813 10.707165 10.112913 30 C 10.450099 9.974538 4.269020 11.774559 11.348915 31 C 11.799226 11.195625 5.702845 13.109801 12.561110 32 H 2.730339 3.847397 4.308751 3.954217 4.807952 33 H 4.129571 4.489626 3.619951 5.458294 5.741313 34 H 2.886437 4.124120 4.769269 4.158716 5.113074 35 H 4.558236 3.852409 4.094876 5.580390 5.004147 36 H 3.371894 3.011340 5.346889 4.154562 3.853849 37 H 4.539828 4.635412 4.297723 5.500928 5.579135 38 H 4.019240 2.902833 4.940678 5.075033 4.221752 39 H 3.346577 1.082517 6.628937 3.863807 2.145902 40 H 2.150235 3.863638 8.634773 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696372 4.807718 7.076379 4.381810 5.368627 43 H 7.572334 8.342220 2.208862 8.907804 9.588274 44 H 5.767005 4.884363 7.970783 6.329748 5.514290 45 H 9.243728 9.554884 2.738303 10.607390 10.889565 46 H 7.335674 6.621392 2.669118 8.596814 7.983881 47 H 11.243931 11.186320 4.651800 12.608710 12.560761 48 H 9.755754 8.829155 4.627757 10.990573 10.160951 21 22 23 24 25 21 C 0.000000 22 C 6.877794 0.000000 23 C 5.057558 8.841449 0.000000 24 C 7.794950 2.536577 9.798866 0.000000 25 C 2.090439 7.684992 5.602176 7.940340 0.000000 26 C 8.856999 3.024694 11.097468 1.399334 9.079432 27 C 7.922881 3.767706 9.755935 1.398602 7.708941 28 C 9.882706 4.405924 12.201028 2.419729 9.891841 29 C 9.052146 4.948740 10.989675 2.419707 8.645863 30 C 9.974049 5.208876 12.155772 2.794668 9.697420 31 C 11.198692 6.619079 13.430804 4.228510 10.770616 32 H 4.946475 4.216074 4.823766 5.691126 6.037479 33 H 3.196438 3.838674 6.118601 4.634756 3.873736 34 H 2.646111 4.602979 5.098843 6.028121 4.138328 35 H 6.405435 4.860637 5.737948 4.898925 6.527630 36 H 6.158864 5.777565 4.330558 6.398320 6.582418 37 H 7.007857 4.626082 5.936660 5.362726 7.594299 38 H 3.697733 5.684348 5.121584 5.621481 3.161266 39 H 4.699157 7.294516 3.367809 7.439052 4.285023 40 H 5.021385 8.493838 2.159851 9.967293 6.293854 41 H 5.777355 9.439227 2.140006 9.853112 5.529352 42 H 1.080589 6.935176 5.160595 8.175308 3.149344 43 H 7.616469 1.079278 9.812369 2.940954 8.493884 44 H 3.134861 8.510267 6.188787 8.512312 1.080665 45 H 9.031854 2.728237 11.339627 2.159880 9.482207 46 H 7.297738 4.030394 8.850717 2.142379 6.971237 47 H 10.747639 5.066260 13.191202 3.402144 10.818991 48 H 9.357866 5.889136 11.141974 3.402306 8.719019 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140782 8.073323 7.518208 8.387592 33 H 5.729842 4.912643 6.821079 6.148393 7.004288 34 H 7.064839 6.465880 8.276925 7.770571 8.591737 35 H 6.222867 4.700751 7.165004 5.885060 7.023182 36 H 7.680229 6.374563 8.740138 7.612971 8.713963 37 H 6.504158 5.571652 7.605258 6.821182 7.746610 38 H 6.953982 5.251508 7.800876 6.323463 7.529354 39 H 8.825430 7.036149 9.710169 8.110579 9.395174 40 H 11.131888 10.222921 12.367280 11.552765 12.563530 41 H 11.230163 9.506855 12.165143 10.587595 11.875880 42 H 9.166795 8.467258 10.273050 9.652228 10.497008 43 H 2.914286 4.308198 4.247704 5.307131 5.285074 44 H 9.651558 8.130465 10.352795 8.945596 10.031746 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323039 3.266362 0.000000 34 H 9.955420 2.609240 1.777474 0.000000 35 H 8.269966 3.056907 4.252498 4.737691 0.000000 36 H 9.998116 2.499119 4.718427 4.534226 1.773728 37 H 9.061803 2.475840 4.855541 4.874940 1.772307 38 H 8.696772 4.038326 2.602120 3.469906 3.476141 39 H 10.547032 4.309730 4.531629 4.586278 3.548045 40 H 13.925690 4.478116 6.132917 4.635864 6.449550 41 H 13.025604 5.787436 6.596933 6.114250 5.568006 42 H 11.768203 4.909010 3.577176 2.545420 6.839463 43 H 6.624427 5.149969 4.681321 5.387643 5.914989 44 H 11.007239 6.968969 4.770272 5.190431 7.125858 45 H 4.580118 6.836560 5.939379 7.089107 6.680806 46 H 4.595369 5.573772 4.417183 5.955167 3.853189 47 H 2.673005 8.950172 7.712409 9.118748 8.180602 48 H 2.673250 8.046658 6.631855 8.289511 6.106290 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979969 4.813310 0.000000 39 H 3.160105 4.704808 2.417813 0.000000 40 H 4.958592 6.145961 6.051969 4.946065 0.000000 41 H 4.520979 6.285804 4.772439 2.497970 4.292602 42 H 6.427920 7.183841 4.527287 5.369718 4.667917 43 H 6.811897 5.585116 6.679987 8.355053 9.333329 44 H 7.265419 8.341871 3.684971 4.668812 7.108451 45 H 7.984115 6.705855 7.484081 9.328875 11.167665 46 H 5.550974 4.970062 4.332545 6.017789 9.468324 47 H 9.722229 8.513539 8.833317 10.767387 13.269057 48 H 7.862485 7.240338 6.401317 8.083106 11.894700 41 42 43 44 45 41 H 0.000000 42 H 6.243827 0.000000 43 H 10.483844 7.600762 0.000000 44 H 5.794008 4.164927 9.321553 0.000000 45 H 11.664741 9.218071 2.254602 10.136903 0.000000 46 H 8.489371 7.909419 4.778120 7.366590 4.288357 47 H 13.215244 11.089544 4.697717 11.287688 2.452659 48 H 10.532397 10.049577 6.327490 8.897983 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747191 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4852314989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1475. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3313 2885. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000566 -0.000002697 -0.000001910 2 9 0.000000390 -0.000002025 -0.000000359 3 9 -0.000000230 0.000001182 0.000000322 4 8 -0.000000260 0.000001311 0.000000532 5 7 0.000000122 -0.000000898 0.000002656 6 7 0.000000077 -0.000000198 -0.000001276 7 7 -0.000000228 0.000000349 0.000003406 8 7 0.000000008 -0.000000868 0.000004725 9 7 -0.000000342 0.000002090 -0.000000575 10 6 -0.000000006 0.000000088 0.000000184 11 6 0.000000128 -0.000000341 -0.000001383 12 6 0.000000160 -0.000001124 0.000001241 13 6 -0.000000077 0.000000369 0.000000180 14 6 -0.000000087 0.000000931 -0.000002445 15 6 0.000000256 -0.000000959 -0.000001518 16 6 0.000000120 -0.000000689 -0.000000049 17 6 -0.000000358 0.000001722 0.000000497 18 6 0.000000225 -0.000001056 -0.000001464 19 6 0.000000085 -0.000000449 -0.000000014 20 6 -0.000000382 0.000002019 0.000000567 21 6 0.000000170 -0.000001607 0.000003544 22 6 0.000000536 -0.000002458 -0.000001841 23 6 -0.000000182 0.000000931 0.000000249 24 6 0.000000099 -0.000000395 -0.000001308 25 6 -0.000000257 0.000000290 0.000004647 26 6 0.000000313 -0.000001142 -0.000001583 27 6 -0.000000146 0.000001022 -0.000000838 28 6 0.000000154 -0.000000513 -0.000001417 29 6 -0.000000295 0.000001649 -0.000000606 30 6 -0.000000108 0.000000893 -0.000000914 31 6 -0.000000321 0.000001526 -0.000000691 32 1 0.000000283 -0.000001168 -0.000001753 33 1 0.000000175 -0.000001260 0.000001260 34 1 0.000000369 -0.000002149 0.000000897 35 1 -0.000000247 0.000001786 -0.000002149 36 1 -0.000000168 0.000001362 -0.000002428 37 1 0.000000020 0.000000610 -0.000003553 38 1 -0.000000323 0.000001377 0.000001594 39 1 -0.000000506 0.000002561 0.000000717 40 1 0.000000250 -0.000001300 -0.000000235 41 1 -0.000000601 0.000003072 0.000000798 42 1 0.000000355 -0.000002615 0.000003269 43 1 0.000000693 -0.000003305 -0.000001986 44 1 -0.000000407 0.000001081 0.000005441 45 1 0.000000490 -0.000002245 -0.000001987 46 1 -0.000000269 0.000001601 -0.000000567 47 1 0.000000260 -0.000001117 -0.000001648 48 1 -0.000000504 0.000002751 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005441 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000016 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -3.32D-11 DEPred=-2.64D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-5.70149103D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 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0.00513 -0.00000 0.00000 0.00000 0.00000 0.00514 D104 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D108 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13150 -0.00000 0.00000 -0.00000 -0.00000 3.13150 D112 -0.00646 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.711042D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743829 2.565070 2 9 0 -3.543919 -1.092379 1.743314 3 9 0 -7.012263 -1.094050 -1.394653 4 8 0 -0.864935 0.257822 -1.278706 5 7 0 -2.114336 2.041053 0.697262 6 7 0 1.541053 -1.028289 0.241964 7 7 0 -1.823939 2.732774 -0.429227 8 7 0 -3.466210 3.759434 0.714465 9 7 0 8.629802 0.991809 -1.645807 10 6 0 -1.554005 -0.222507 -0.148055 11 6 0 -0.891256 -1.574430 0.258635 12 6 0 -1.417105 0.803482 1.000070 13 6 0 -3.033842 -0.459030 -0.479763 14 6 0 -0.807067 -2.534100 -0.932197 15 6 0 0.474437 -1.400001 0.874074 16 6 0 -3.958615 -0.880204 0.471248 17 6 0 -3.520149 -0.263903 -1.771322 18 6 0 2.646799 -0.984815 1.067097 19 6 0 -5.295200 -1.101240 0.199451 20 6 0 -4.854831 -0.472616 -2.096981 21 6 0 -3.095976 2.667837 1.360329 22 6 0 2.403129 -1.339570 2.362631 23 6 0 -5.719288 -0.887645 -1.100512 24 6 0 3.942754 -0.568976 0.499847 25 6 0 -2.662294 3.750476 -0.374533 26 6 0 5.123744 -0.629156 1.248028 27 6 0 4.000754 -0.101185 -0.816928 28 6 0 6.329858 -0.228368 0.701852 29 6 0 5.202463 0.301245 -1.373874 30 6 0 6.374301 0.240243 -0.615012 31 6 0 7.622242 0.655964 -1.185733 32 1 0 -1.536910 -2.014341 1.022456 33 1 0 -0.359601 1.030085 1.143001 34 1 0 -1.830299 0.414706 1.928984 35 1 0 -0.148690 -2.126447 -1.698750 36 1 0 -1.794592 -2.698530 -1.367332 37 1 0 -0.410371 -3.498510 -0.607861 38 1 0 -1.055014 1.212104 -1.357859 39 1 0 -2.820808 0.053018 -2.534425 40 1 0 -5.976135 -1.427351 0.974988 41 1 0 -5.224463 -0.319198 -3.103420 42 1 0 -3.498457 2.302310 2.294177 43 1 0 3.089274 -1.380409 3.194723 44 1 0 -2.688787 4.508210 -1.144581 45 1 0 5.108287 -0.998675 2.266757 46 1 0 3.087361 -0.056707 -1.396379 47 1 0 7.239446 -0.279363 1.288854 48 1 0 5.237946 0.664071 -2.394588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417495 0.000000 3 F 8.735702 4.677205 0.000000 4 O 4.623909 4.258239 6.295287 0.000000 5 N 5.099315 3.599489 6.180183 2.940301 0.000000 6 N 2.557119 5.302367 8.708734 3.123347 4.794792 7 N 5.968005 4.723353 6.518845 2.786879 1.353436 8 N 7.173865 4.960308 6.370178 4.795899 2.186479 9 N 9.346068 12.807399 15.782525 9.530138 11.046602 10 C 3.869300 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077867 6.358526 2.391914 3.841879 12 C 3.690892 2.944493 6.375038 2.407375 1.452379 13 C 5.021830 2.367145 4.131356 2.419989 2.912265 14 C 3.907873 4.089899 6.386866 2.813937 5.029524 15 C 1.747038 4.122789 7.828882 3.029315 4.309740 16 C 5.222606 1.354674 3.584979 3.732064 3.462107 17 C 6.261439 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228468 9.968431 4.402182 5.653411 19 C 6.520807 2.334647 2.342973 4.864077 4.498857 20 C 7.398284 4.104931 2.352436 4.137920 4.651520 21 C 5.973692 3.806120 6.089255 4.213102 1.340199 22 C 1.716439 5.984315 10.140367 5.146963 5.882988 23 C 7.482402 3.586292 1.341978 4.990851 4.980455 24 C 3.982000 7.607261 11.130014 5.192371 6.598452 25 C 7.103098 5.358710 6.590319 4.030715 2.090725 26 C 4.704288 8.694151 12.429101 6.560137 7.734544 27 C 4.972035 8.028661 11.072764 4.900720 6.654043 28 C 6.077262 9.966074 13.533548 7.478238 8.743839 29 C 6.288565 9.389262 12.294178 6.068300 7.800775 30 C 6.761106 10.281471 13.475469 7.269617 8.776214 31 C 8.190989 11.675579 14.740248 8.497019 10.013246 32 H 2.769561 2.323302 6.055480 3.302971 4.109183 33 H 3.307887 3.873643 7.430313 2.591606 2.073604 34 H 3.421683 2.289600 6.338427 3.353478 2.059810 35 H 4.373712 4.944156 6.947442 2.524714 5.193524 36 H 4.778752 3.913563 5.458863 3.100344 5.179617 37 H 3.806128 4.597457 7.070038 3.842745 5.940842 38 H 5.232138 4.595929 6.388155 0.976243 2.456185 39 H 6.478034 4.487078 4.492565 2.333284 3.859428 40 H 6.916151 2.572587 2.607652 5.834665 5.198119 41 H 8.356037 5.187761 2.591623 4.761094 5.448748 42 H 5.871210 3.439394 6.122872 4.886805 2.129362 43 H 2.452216 6.796234 11.098893 6.191214 6.709789 44 H 8.040909 6.359071 7.080982 4.627119 3.131972 45 H 4.434233 8.668531 12.661861 7.058928 7.991842 46 H 4.900543 7.409733 10.152757 3.966537 5.986784 47 H 6.776525 10.823515 14.525017 8.518328 9.655442 48 H 7.110700 9.865520 12.416057 6.217345 8.093928 6 7 8 9 10 6 N 0.000000 7 N 5.091096 0.000000 8 N 6.943935 2.249248 0.000000 9 N 7.608866 10.667320 12.631079 0.000000 10 C 3.221922 2.980874 4.500702 10.364736 0.000000 11 C 2.492924 4.460388 5.940393 10.043059 1.559592 12 C 3.561012 2.435276 3.608054 10.391173 1.545828 13 C 4.666327 3.413800 4.405514 11.811232 1.534891 14 C 3.026514 5.387668 7.027880 10.099296 2.552696 15 C 1.294373 4.905196 6.494147 8.864567 2.558479 16 C 5.506437 4.292005 4.672029 12.901729 2.568707 17 C 5.500306 3.695730 4.729618 12.215313 2.549987 18 C 1.380366 6.003911 7.746039 6.860264 4.438970 19 C 6.836774 5.210044 5.218869 14.201814 3.858688 20 C 6.832771 4.716167 5.267137 13.571420 3.841396 21 C 6.034412 2.196545 1.321286 12.220467 3.606520 22 C 2.310260 6.499735 7.947668 7.763657 4.817704 23 C 7.384752 5.360205 5.474106 14.481923 4.324253 24 C 2.458788 6.709655 8.583352 5.385936 5.545644 25 C 6.394121 1.319677 1.353617 11.693495 4.130882 26 C 3.742613 7.898485 9.660835 4.826412 6.834233 27 C 2.833885 6.489120 8.544302 4.828019 5.596200 28 C 4.876887 8.748263 10.576657 3.505721 7.929544 29 C 4.217169 7.494999 9.563793 3.506777 6.886712 30 C 5.069898 8.570785 10.535078 2.591270 7.955514 31 C 6.469612 9.701328 11.670306 1.157428 9.276421 32 H 3.324954 4.972411 6.095370 10.932457 2.140340 33 H 2.943002 2.741412 4.157404 9.412135 2.159262 34 H 4.036618 3.306757 3.916436 11.069142 2.190084 35 H 2.797776 5.294353 7.174478 9.316021 2.829232 36 H 4.062766 5.511803 6.988095 11.061833 2.770417 37 H 3.260713 6.392104 7.985264 10.147169 3.500217 38 H 3.783961 1.940629 4.073976 9.691600 1.941836 39 H 5.282366 3.550591 4.970849 11.523344 2.715781 40 H 7.563378 6.043111 5.768043 15.035103 4.718910 41 H 7.580673 5.294281 5.856871 13.992285 4.713364 42 H 6.379744 3.225871 2.149358 12.819343 4.014984 43 H 3.352576 7.361450 8.691607 7.730175 5.837374 44 H 7.104004 2.100444 2.149676 11.862831 4.965932 45 H 4.101929 8.321526 9.928304 5.627722 7.128806 46 H 2.453407 5.730397 7.871968 5.646261 4.809166 47 H 5.841965 9.704108 11.456565 3.487293 8.910259 48 H 4.845875 7.616586 9.747298 3.488951 7.208573 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077197 0.000000 15 C 1.508080 2.906741 3.876380 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825870 4.481563 17 C 3.570614 3.639054 1.393805 3.635758 4.923977 18 C 3.676831 4.440474 5.910914 4.280964 2.220089 19 C 4.429688 4.394153 2.446938 4.845312 5.816621 20 C 4.740553 4.799803 2.435483 4.689438 6.171572 21 C 4.906257 2.534603 3.628649 6.128208 5.434298 22 C 3.915983 4.587312 6.198000 4.752699 2.437069 23 C 5.062494 5.077512 2.789383 5.183537 6.521021 24 C 4.943356 5.555353 7.045893 5.336035 3.586066 25 C 5.647309 3.482068 4.227181 6.576378 6.158369 26 C 6.168684 6.700496 8.340289 6.599752 4.727590 27 C 5.221020 5.785594 7.051757 5.389575 4.120840 28 C 7.358859 7.821067 9.440779 7.676082 5.973972 29 C 6.581538 7.050286 8.319506 6.659483 5.504702 30 C 7.539536 7.976950 9.435063 7.705169 6.302077 31 C 8.918548 9.301037 10.737492 9.016321 7.717572 32 H 1.092618 2.820458 2.629916 2.150230 2.108304 33 H 2.801475 1.090914 3.464447 4.148505 2.583265 34 H 2.761979 1.088466 2.830899 4.234243 3.117339 35 H 2.165059 4.180549 3.548283 1.089608 2.745074 36 H 2.173335 4.243958 2.709037 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717123 38 H 3.225623 2.420312 2.734868 3.778454 3.760829 39 H 3.764696 3.876368 2.128194 3.649036 4.958605 40 H 5.137197 5.075628 3.422139 5.619743 6.451419 41 H 5.626340 5.709204 3.420811 5.397535 7.033210 42 H 5.096081 2.872843 3.941523 6.406554 5.613171 43 H 4.950038 5.467480 7.200232 5.791714 3.496165 44 H 6.496048 4.465614 5.023397 7.292469 6.999136 45 H 6.352839 6.887162 8.609811 6.897989 4.855223 46 H 4.568582 5.174273 6.202513 4.638913 3.713053 47 H 8.297401 8.728793 10.425964 8.646576 6.869732 48 H 7.043975 7.472137 8.564484 6.993502 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633059 6.826974 0.000000 19 C 1.381734 2.781346 7.990101 0.000000 20 C 2.750478 1.389601 8.157707 2.421299 0.000000 21 C 3.758085 4.310715 6.812291 4.515547 4.990892 22 C 6.652829 7.302865 1.365150 8.000026 8.562577 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907548 7.806804 1.474515 9.258149 9.173347 25 C 4.882519 4.336147 7.258632 5.549847 5.060489 26 C 9.118973 9.163338 2.508882 10.482213 10.525472 27 C 8.100484 7.582963 2.482650 9.404674 8.955327 28 C 10.311681 10.155811 3.777637 11.668603 11.532146 29 C 9.419430 8.749932 3.760813 10.707159 10.112908 30 C 10.450096 9.974535 4.269020 11.774556 11.348911 31 C 11.799222 11.195621 5.702844 13.109798 12.561107 32 H 2.730340 3.847397 4.308751 3.954217 4.807952 33 H 4.129572 4.489627 3.619948 5.458294 5.741314 34 H 2.886437 4.124120 4.769267 4.158716 5.113074 35 H 4.558239 3.852411 4.094874 5.580392 5.004149 36 H 3.371896 3.011339 5.346889 4.154563 3.853848 37 H 4.539828 4.635411 4.297725 5.500928 5.579134 38 H 4.019240 2.902833 4.940676 5.075033 4.221752 39 H 3.346577 1.082517 6.628935 3.863807 2.145903 40 H 2.150235 3.863638 8.634773 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696378 4.807723 7.076375 4.381817 5.368634 43 H 7.572336 8.342221 2.208861 8.907806 9.588275 44 H 5.767007 4.884366 7.970779 6.329751 5.514294 45 H 9.243733 9.554887 2.738302 10.607394 10.889566 46 H 7.335663 6.621382 2.669118 8.596804 7.983873 47 H 11.243935 11.186322 4.651800 12.608712 12.560763 48 H 9.755744 8.829146 4.627757 10.990565 10.160943 21 22 23 24 25 21 C 0.000000 22 C 6.877795 0.000000 23 C 5.057564 8.841450 0.000000 24 C 7.794941 2.536577 9.798864 0.000000 25 C 2.090439 7.684994 5.602180 7.940331 0.000000 26 C 8.857007 3.024695 11.097468 1.399334 9.079442 27 C 7.922848 3.767705 9.755929 1.398602 7.708905 28 C 9.882710 4.405924 12.201028 2.419729 9.891845 29 C 9.052112 4.948739 10.989669 2.419707 8.645824 30 C 9.974033 5.208874 12.155769 2.794667 9.697402 31 C 11.198672 6.619077 13.430800 4.228509 10.770595 32 H 4.946477 4.216075 4.823766 5.691126 6.037481 33 H 3.196437 3.838676 6.118601 4.634749 3.873736 34 H 2.646112 4.602982 5.098842 6.028117 4.138329 35 H 6.405437 4.860634 5.737951 4.898924 6.527631 36 H 6.158866 5.777565 4.330558 6.398320 6.582418 37 H 7.007859 4.626081 5.936659 5.362731 7.594300 38 H 3.697734 5.684350 5.121584 5.621477 3.161267 39 H 4.699160 7.294516 3.367809 7.439049 4.285027 40 H 5.021391 8.493840 2.159851 9.967293 6.293857 41 H 5.777360 9.439228 2.140006 9.853110 5.529356 42 H 1.080589 6.935178 5.160602 8.175299 3.149344 43 H 7.616470 1.079278 9.812371 2.940953 8.493886 44 H 3.134861 8.510268 6.188791 8.512302 1.080665 45 H 9.031880 2.728238 11.339629 2.159879 9.482234 46 H 7.297687 4.030392 8.850709 2.142379 6.971179 47 H 10.747653 5.066261 13.191204 3.402144 10.819007 48 H 9.357817 5.889134 11.141967 3.402306 8.718962 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420775 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140784 8.073322 7.518210 8.387592 33 H 5.729851 4.912616 6.821084 6.148368 7.004277 34 H 7.064847 6.465861 8.276929 7.770552 8.591729 35 H 6.222856 4.700764 7.164997 5.885072 7.023184 36 H 7.680221 6.374574 8.740133 7.612981 8.713965 37 H 6.504149 5.571675 7.605253 6.821204 7.746619 38 H 6.953987 5.251488 7.800879 6.323444 7.529346 39 H 8.825430 7.036141 9.710168 8.110572 9.395170 40 H 11.131891 10.222915 12.367281 11.552760 12.563528 41 H 11.230163 9.506851 12.165142 10.587590 11.875877 42 H 9.166803 8.467227 10.273053 9.652195 10.496992 43 H 2.914287 4.308196 4.247704 5.307127 5.285072 44 H 9.651567 8.130427 10.352799 8.945555 10.031727 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323027 3.266362 0.000000 34 H 9.955410 2.609241 1.777474 0.000000 35 H 8.269968 3.056907 4.252497 4.737691 0.000000 36 H 9.998118 2.499120 4.718426 4.534226 1.773728 37 H 9.061814 2.475839 4.855541 4.874940 1.772307 38 H 8.696763 4.038325 2.602121 3.469906 3.476141 39 H 10.547028 4.309729 4.531629 4.586277 3.548046 40 H 13.925687 4.478117 6.132917 4.635864 6.449552 41 H 13.025601 5.787435 6.596934 6.114250 5.568008 42 H 11.768185 4.909014 3.577175 2.545421 6.839466 43 H 6.624425 5.149970 4.681323 5.387646 5.914986 44 H 11.007216 6.968970 4.770272 5.190432 7.125859 45 H 4.580119 6.836556 5.939402 7.089126 6.680787 46 H 4.595369 5.573775 4.417139 5.955136 3.853216 47 H 2.673005 8.950170 7.712421 9.118759 8.180590 48 H 2.673250 8.046661 6.631820 8.289484 6.106310 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979966 4.813310 0.000000 39 H 3.160101 4.704806 2.417812 0.000000 40 H 4.958595 6.145961 6.051970 4.946065 0.000000 41 H 4.520977 6.285803 4.772439 2.497971 4.292602 42 H 6.427924 7.183844 4.527288 5.369722 4.667924 43 H 6.811897 5.585116 6.679989 8.355053 9.333331 44 H 7.265419 8.341871 3.684972 4.668815 7.108454 45 H 7.984100 6.705833 7.484094 9.328877 11.167669 46 H 5.550994 4.970101 4.332509 6.017777 9.468316 47 H 9.722219 8.513527 8.833325 10.767388 13.269060 48 H 7.862502 7.240370 6.401288 8.083096 11.894692 41 42 43 44 45 41 H 0.000000 42 H 6.243833 0.000000 43 H 10.483845 7.600764 0.000000 44 H 5.794012 4.164927 9.321555 0.000000 45 H 11.664742 9.218096 2.254607 10.136931 0.000000 46 H 8.489364 7.909372 4.778117 7.366529 4.288357 47 H 13.215244 11.089557 4.697719 11.287704 2.452660 48 H 10.532391 10.049531 6.327486 8.897922 4.950725 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747187 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4853430709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2991. Iteration 1 A*A^-1 deviation from orthogonality is 5.00D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3051 820. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000678 -0.000002788 -0.000001797 2 9 0.000000433 -0.000002030 -0.000000349 3 9 -0.000000287 0.000001186 0.000000278 4 8 -0.000000282 0.000001357 0.000000597 5 7 -0.000000141 -0.000000542 0.000002572 6 7 -0.000000033 -0.000000380 -0.000001388 7 7 -0.000000046 0.000000464 0.000003299 8 7 -0.000000094 -0.000001103 0.000005083 9 7 -0.000000295 0.000002084 -0.000000559 10 6 -0.000000076 -0.000000038 0.000000070 11 6 0.000000058 -0.000000291 -0.000001487 12 6 0.000000219 -0.000001345 0.000001213 13 6 -0.000000056 0.000000343 0.000000462 14 6 -0.000000118 0.000001002 -0.000002367 15 6 0.000000203 -0.000000753 -0.000001637 16 6 0.000000286 -0.000000611 -0.000000247 17 6 -0.000000277 0.000001732 0.000000537 18 6 0.000000479 -0.000000913 -0.000001333 19 6 -0.000000075 -0.000000450 -0.000000196 20 6 -0.000000404 0.000002029 0.000000475 21 6 0.000000001 -0.000001416 0.000003639 22 6 0.000000427 -0.000002486 -0.000001837 23 6 -0.000000134 0.000000855 0.000000580 24 6 0.000000115 -0.000000430 -0.000001261 25 6 -0.000000005 -0.000000034 0.000004487 26 6 0.000000166 -0.000001129 -0.000001619 27 6 -0.000000140 0.000000944 -0.000000708 28 6 0.000000178 -0.000000366 -0.000001703 29 6 -0.000000032 0.000001638 -0.000000588 30 6 -0.000000028 0.000000888 -0.000000853 31 6 -0.000000550 0.000001474 -0.000000666 32 1 0.000000252 -0.000001204 -0.000001717 33 1 0.000000223 -0.000001233 0.000001259 34 1 0.000000357 -0.000002131 0.000000931 35 1 -0.000000256 0.000001761 -0.000002139 36 1 -0.000000158 0.000001348 -0.000002427 37 1 0.000000049 0.000000589 -0.000003573 38 1 -0.000000319 0.000001416 0.000001560 39 1 -0.000000526 0.000002586 0.000000668 40 1 0.000000288 -0.000001292 -0.000000243 41 1 -0.000000589 0.000003089 0.000000777 42 1 0.000000400 -0.000002608 0.000003166 43 1 0.000000664 -0.000003308 -0.000001992 44 1 -0.000000433 0.000001115 0.000005440 45 1 0.000000485 -0.000002181 -0.000001947 46 1 -0.000000326 0.000001550 -0.000000634 47 1 0.000000229 -0.000001066 -0.000001610 48 1 -0.000000513 0.000002678 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005440 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000082 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 5.64D-11 DEPred=-3.71D-12 R=-1.52D+01 Trust test=-1.52D+01 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.50801561D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15537 0.84463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 0.00000 -0.00000 0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55797 R15 2.18722 0.00000 -0.00000 0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 R32 2.57976 0.00000 -0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 -0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 0.00000 -0.00000 2.64298 R42 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 -0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 -0.00000 0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 -0.00000 0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 -0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.90973 0.00000 -0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 -0.00000 0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 0.00000 -0.00000 0.00000 -0.00000 1.87173 A21 1.94785 0.00000 -0.00000 0.00000 -0.00000 1.94785 A22 1.89197 -0.00000 -0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 0.00000 0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 0.00000 1.90748 A27 2.14074 -0.00000 -0.00000 0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 -0.00000 0.00000 2.11189 A29 2.03054 -0.00000 -0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 -0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 -0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 -0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 -0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 -0.00000 -0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 -0.00000 -0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 0.00000 -0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 0.00000 0.00000 0.00000 0.00000 2.16126 A42 2.13087 -0.00000 -0.00000 -0.00000 -0.00000 2.13087 A43 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 -0.00000 -0.00000 -0.00000 -0.00000 1.99996 A46 2.07484 -0.00000 -0.00000 -0.00000 -0.00000 2.07484 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.04485 -0.00000 -0.00000 -0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 -0.00000 -0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 0.00000 0.00000 2.12558 A51 2.06758 -0.00000 0.00000 0.00000 0.00000 2.06758 A52 2.12267 -0.00000 -0.00000 -0.00000 -0.00000 2.12267 A53 2.09294 0.00000 0.00000 -0.00000 0.00000 2.09294 A54 1.92813 -0.00000 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0.00066 D114 -3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 0.00000 0.00000 -0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 -0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.054791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743826 2.565067 2 9 0 -3.543918 -1.092385 1.743310 3 9 0 -7.012262 -1.094050 -1.394656 4 8 0 -0.864935 0.257830 -1.278704 5 7 0 -2.114341 2.041052 0.697270 6 7 0 1.541055 -1.028288 0.241961 7 7 0 -1.823943 2.732778 -0.429216 8 7 0 -3.466220 3.759428 0.714477 9 7 0 8.629809 0.991793 -1.645811 10 6 0 -1.554005 -0.222504 -0.148054 11 6 0 -0.891254 -1.574427 0.258631 12 6 0 -1.417107 0.803482 1.000073 13 6 0 -3.033842 -0.459027 -0.479763 14 6 0 -0.807065 -2.534094 -0.932204 15 6 0 0.474438 -1.399998 0.874070 16 6 0 -3.958615 -0.880206 0.471245 17 6 0 -3.520149 -0.263897 -1.771322 18 6 0 2.646800 -0.984813 1.067096 19 6 0 -5.295199 -1.101243 0.199447 20 6 0 -4.854830 -0.472610 -2.096981 21 6 0 -3.095984 2.667831 1.360338 22 6 0 2.403128 -1.339567 2.362629 23 6 0 -5.719287 -0.887643 -1.100514 24 6 0 3.942756 -0.568976 0.499846 25 6 0 -2.662302 3.750477 -0.374520 26 6 0 5.123742 -0.629130 1.248037 27 6 0 4.000762 -0.101214 -0.816939 28 6 0 6.329856 -0.228346 0.701860 29 6 0 5.202472 0.301211 -1.373886 30 6 0 6.374305 0.240235 -0.615015 31 6 0 7.622247 0.655952 -1.185737 32 1 0 -1.536908 -2.014341 1.022451 33 1 0 -0.359604 1.030086 1.143006 34 1 0 -1.830300 0.414702 1.928987 35 1 0 -0.148690 -2.126437 -1.698756 36 1 0 -1.794591 -2.698525 -1.367337 37 1 0 -0.410366 -3.498504 -0.607871 38 1 0 -1.055016 1.212113 -1.357854 39 1 0 -2.820808 0.053028 -2.534424 40 1 0 -5.976133 -1.427357 0.974984 41 1 0 -5.224462 -0.319189 -3.103421 42 1 0 -3.498465 2.302299 2.294183 43 1 0 3.089273 -1.380408 3.194722 44 1 0 -2.688796 4.508214 -1.144565 45 1 0 5.108280 -0.998624 2.266774 46 1 0 3.087372 -0.056756 -1.396397 47 1 0 7.239440 -0.279321 1.288870 48 1 0 5.237959 0.664015 -2.394608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417492 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623906 4.258238 6.295287 0.000000 5 N 5.099311 3.599488 6.180182 2.940301 0.000000 6 N 2.557119 5.302367 8.708735 3.123349 4.794796 7 N 5.968000 4.723353 6.518845 2.786879 1.353436 8 N 7.173860 4.960305 6.370173 4.795899 2.186479 9 N 9.346069 12.807402 15.782528 9.530144 11.046616 10 C 3.869298 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690888 2.944492 6.375038 2.407375 1.452379 13 C 5.021828 2.367145 4.131357 2.419988 2.912265 14 C 3.907875 4.089897 6.386865 2.813938 5.029524 15 C 1.747038 4.122788 7.828882 3.029315 4.309740 16 C 5.222604 1.354674 3.584979 3.732063 3.462106 17 C 6.261438 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228468 9.968431 4.402184 5.653414 19 C 6.520805 2.334647 2.342973 4.864077 4.498856 20 C 7.398283 4.104930 2.352436 4.137920 4.651518 21 C 5.973687 3.806118 6.089250 4.213101 1.340199 22 C 1.716439 5.984313 10.140367 5.146962 5.882987 23 C 7.482401 3.586292 1.341979 4.990851 4.980454 24 C 3.982000 7.607262 11.130015 5.192373 6.598458 25 C 7.103094 5.358709 6.590316 4.030714 2.090724 26 C 4.704288 8.694148 12.429101 6.560135 7.734536 27 C 4.972035 8.028667 11.072767 4.900730 6.654068 28 C 6.077263 9.966072 13.533549 7.478237 8.743835 29 C 6.288566 9.389268 12.294182 6.068309 7.800800 30 C 6.761107 10.281474 13.475471 7.269621 8.776226 31 C 8.190990 11.675582 14.740251 8.497023 10.013259 32 H 2.769560 2.323301 6.055480 3.302971 4.109183 33 H 3.307883 3.873643 7.430312 2.591605 2.073604 34 H 3.421678 2.289601 6.338427 3.353478 2.059810 35 H 4.373715 4.944153 6.947439 2.524714 5.193524 36 H 4.778753 3.913561 5.458862 3.100347 5.179618 37 H 3.806130 4.597456 7.070039 3.842745 5.940842 38 H 5.232135 4.595929 6.388154 0.976243 2.456185 39 H 6.478033 4.487078 4.492565 2.333285 3.859427 40 H 6.916149 2.572587 2.607652 5.834664 5.198118 41 H 8.356035 5.187761 2.591623 4.761094 5.448747 42 H 5.871205 3.439391 6.122866 4.886804 2.129362 43 H 2.452216 6.796232 11.098891 6.191213 6.709787 44 H 8.040905 6.359070 7.080979 4.627119 3.131972 45 H 4.434233 8.668525 12.661860 7.058923 7.991822 46 H 4.900544 7.409743 10.152763 3.966554 5.986824 47 H 6.776526 10.823511 14.525016 8.518325 9.655431 48 H 7.110701 9.865529 12.416062 6.217359 8.093964 6 7 8 9 10 6 N 0.000000 7 N 5.091101 0.000000 8 N 6.943940 2.249248 0.000000 9 N 7.608866 10.667336 12.631100 0.000000 10 C 3.221924 2.980874 4.500701 10.364741 0.000000 11 C 2.492925 4.460388 5.940392 10.043059 1.559592 12 C 3.561016 2.435276 3.608054 10.391183 1.545828 13 C 4.666329 3.413800 4.405511 11.811236 1.534891 14 C 3.026513 5.387669 7.027879 10.099293 2.552696 15 C 1.294373 4.905197 6.494147 8.864567 2.558478 16 C 5.506438 4.292005 4.672025 12.901733 2.568706 17 C 5.500307 3.695730 4.729614 12.215317 2.549987 18 C 1.380366 6.003913 7.746043 6.860265 4.438971 19 C 6.836775 5.210044 5.218864 14.201817 3.858688 20 C 6.832772 4.716167 5.267132 13.571423 3.841395 21 C 6.034417 2.196545 1.321286 12.220485 3.606519 22 C 2.310259 6.499733 7.947667 7.763658 4.817703 23 C 7.384753 5.360205 5.474101 14.481926 4.324253 24 C 2.458788 6.709661 8.583361 5.385936 5.545647 25 C 6.394126 1.319677 1.353617 11.693514 4.130881 26 C 3.742614 7.898476 9.660827 4.826412 6.834231 27 C 2.833884 6.489148 8.544333 4.828019 5.596209 28 C 4.876888 8.748259 10.576655 3.505721 7.929543 29 C 4.217168 7.495027 9.563825 3.506777 6.886721 30 C 5.069898 8.570797 10.535094 2.591270 7.955518 31 C 6.469612 9.701342 11.670325 1.157428 9.276425 32 H 3.324954 4.972411 6.095368 10.932456 2.140340 33 H 2.943007 2.741411 4.157405 9.412146 2.159262 34 H 4.036621 3.306757 3.916435 11.069150 2.190084 35 H 2.797776 5.294353 7.174476 9.316019 2.829231 36 H 4.062765 5.511805 6.988094 11.061831 2.770418 37 H 3.260709 6.392104 7.985263 10.147160 3.500217 38 H 3.783965 1.940629 4.073976 9.691609 1.941837 39 H 5.282368 3.550591 4.970846 11.523348 2.715781 40 H 7.563378 6.043111 5.768039 15.035106 4.718910 41 H 7.580674 5.294280 5.856865 13.992288 4.713363 42 H 6.379748 3.225871 2.149358 12.819361 4.014982 43 H 3.352576 7.361448 8.691607 7.730177 5.837373 44 H 7.104010 2.100444 2.149675 11.862853 4.965931 45 H 4.101932 8.321505 9.928280 5.627722 7.128801 46 H 2.453404 5.730442 7.872016 5.646261 4.809180 47 H 5.841966 9.704096 11.456552 3.487292 8.910256 48 H 4.845873 7.616627 9.747345 3.488951 7.208585 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077196 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825869 4.481563 17 C 3.570614 3.639054 1.393805 3.635758 4.923977 18 C 3.676831 4.440476 5.910915 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845311 5.816621 20 C 4.740553 4.799802 2.435483 4.689438 6.171572 21 C 4.906255 2.534603 3.628646 6.128206 5.434298 22 C 3.915983 4.587310 6.197999 4.752700 2.437069 23 C 5.062494 5.077512 2.789383 5.183536 6.521021 24 C 4.943356 5.555358 7.045895 5.336034 3.586066 25 C 5.647308 3.482068 4.227179 6.576377 6.158369 26 C 6.168686 6.700490 8.340287 6.599758 4.727591 27 C 5.221018 5.785613 7.051764 5.389564 4.120839 28 C 7.358861 7.821064 9.440778 7.676086 5.973973 29 C 6.581537 7.050304 8.319512 6.659473 5.504701 30 C 7.539536 7.976958 9.435067 7.705166 6.302077 31 C 8.918548 9.301046 10.737495 9.016317 7.717572 32 H 1.092618 2.820457 2.629916 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148505 2.583266 34 H 2.761979 1.088466 2.830899 4.234243 3.117339 35 H 2.165059 4.180549 3.548281 1.089608 2.745075 36 H 2.173335 4.243958 2.709037 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778455 3.760829 39 H 3.764697 3.876368 2.128195 3.649037 4.958605 40 H 5.137196 5.075627 3.422139 5.619741 6.451418 41 H 5.626340 5.709204 3.420811 5.397535 7.033210 42 H 5.096080 2.872842 3.941520 6.406551 5.613170 43 H 4.950038 5.467478 7.200230 5.791715 3.496165 44 H 6.496048 4.465614 5.023395 7.292469 6.999136 45 H 6.352842 6.887147 8.609807 6.898003 4.855226 46 H 4.568579 5.174304 6.202524 4.638893 3.713051 47 H 8.297402 8.728784 10.425962 8.646584 6.869733 48 H 7.043973 7.472163 8.564493 6.993486 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633060 6.826975 0.000000 19 C 1.381734 2.781346 7.990101 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758082 4.310712 6.812295 4.515543 4.990888 22 C 6.652828 7.302864 1.365149 8.000025 8.562576 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907549 7.806806 1.474515 9.258151 9.173348 25 C 4.882516 4.336145 7.258635 5.549844 5.060486 26 C 9.118971 9.163338 2.508882 10.482211 10.525471 27 C 8.100489 7.582969 2.482649 9.404679 8.955332 28 C 10.311680 10.155811 3.777638 11.668602 11.532146 29 C 9.419435 8.749938 3.760813 10.707164 10.112913 30 C 10.450099 9.974538 4.269020 11.774559 11.348914 31 C 11.799225 11.195625 5.702845 13.109801 12.561110 32 H 2.730339 3.847397 4.308751 3.954217 4.807952 33 H 4.129571 4.489626 3.619951 5.458294 5.741313 34 H 2.886437 4.124120 4.769268 4.158716 5.113074 35 H 4.558237 3.852409 4.094876 5.580390 5.004146 36 H 3.371894 3.011340 5.346889 4.154562 3.853848 37 H 4.539828 4.635412 4.297723 5.500928 5.579135 38 H 4.019240 2.902833 4.940678 5.075033 4.221752 39 H 3.346577 1.082517 6.628937 3.863807 2.145902 40 H 2.150235 3.863638 8.634773 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696374 4.807719 7.076378 4.381811 5.368629 43 H 7.572334 8.342220 2.208861 8.907804 9.588274 44 H 5.767006 4.884364 7.970783 6.329748 5.514291 45 H 9.243729 9.554885 2.738303 10.607391 10.889565 46 H 7.335672 6.621390 2.669118 8.596812 7.983880 47 H 11.243932 11.186320 4.651800 12.608710 12.560762 48 H 9.755752 8.829154 4.627757 10.990572 10.160949 21 22 23 24 25 21 C 0.000000 22 C 6.877795 0.000000 23 C 5.057560 8.841449 0.000000 24 C 7.794948 2.536577 9.798866 0.000000 25 C 2.090439 7.684993 5.602177 7.940339 0.000000 26 C 8.857000 3.024694 11.097468 1.399334 9.079434 27 C 7.922875 3.767706 9.755934 1.398602 7.708935 28 C 9.882707 4.405924 12.201028 2.419729 9.891842 29 C 9.052140 4.948740 10.989674 2.419707 8.645856 30 C 9.974047 5.208875 12.155771 2.794668 9.697417 31 C 11.198688 6.619078 13.430803 4.228510 10.770613 32 H 4.946475 4.216074 4.823766 5.691126 6.037480 33 H 3.196438 3.838675 6.118601 4.634755 3.873736 34 H 2.646111 4.602979 5.098843 6.028121 4.138329 35 H 6.405435 4.860637 5.737948 4.898925 6.527630 36 H 6.158865 5.777565 4.330558 6.398320 6.582419 37 H 7.007858 4.626081 5.936660 5.362727 7.594299 38 H 3.697734 5.684349 5.121584 5.621481 3.161266 39 H 4.699158 7.294516 3.367809 7.439051 4.285024 40 H 5.021387 8.493838 2.159851 9.967293 6.293854 41 H 5.777356 9.439227 2.140006 9.853112 5.529353 42 H 1.080589 6.935177 5.160596 8.175306 3.149344 43 H 7.616469 1.079278 9.812370 2.940954 8.493885 44 H 3.134861 8.510267 6.188788 8.512311 1.080665 45 H 9.031858 2.728237 11.339628 2.159880 9.482212 46 H 7.297730 4.030394 8.850716 2.142379 6.971227 47 H 10.747642 5.066261 13.191202 3.402144 10.818994 48 H 9.357858 5.889135 11.141973 3.402306 8.719009 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140782 8.073323 7.518208 8.387592 33 H 5.729843 4.912638 6.821080 6.148389 7.004286 34 H 7.064841 6.465877 8.276926 7.770568 8.591736 35 H 6.222865 4.700754 7.165004 5.885062 7.023183 36 H 7.680228 6.374565 8.740138 7.612972 8.713963 37 H 6.504156 5.571655 7.605257 6.821185 7.746611 38 H 6.953983 5.251505 7.800877 6.323460 7.529353 39 H 8.825430 7.036148 9.710168 8.110578 9.395173 40 H 11.131889 10.222920 12.367280 11.552764 12.563530 41 H 11.230163 9.506855 12.165143 10.587594 11.875880 42 H 9.166796 8.467253 10.273050 9.652222 10.497005 43 H 2.914286 4.308198 4.247704 5.307130 5.285074 44 H 9.651559 8.130459 10.352796 8.945590 10.031743 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323038 3.266362 0.000000 34 H 9.955418 2.609240 1.777474 0.000000 35 H 8.269966 3.056907 4.252498 4.737691 0.000000 36 H 9.998116 2.499119 4.718427 4.534227 1.773728 37 H 9.061804 2.475840 4.855541 4.874940 1.772307 38 H 8.696771 4.038326 2.602121 3.469907 3.476141 39 H 10.547032 4.309730 4.531629 4.586278 3.548045 40 H 13.925690 4.478116 6.132917 4.635864 6.449550 41 H 13.025604 5.787436 6.596934 6.114250 5.568006 42 H 11.768200 4.909011 3.577176 2.545420 6.839463 43 H 6.624427 5.149969 4.681321 5.387644 5.914989 44 H 11.007235 6.968969 4.770272 5.190431 7.125858 45 H 4.580118 6.836560 5.939383 7.089110 6.680803 46 H 4.595369 5.573772 4.417175 5.955162 3.853194 47 H 2.673005 8.950171 7.712411 9.118750 8.180600 48 H 2.673250 8.046658 6.631849 8.289506 6.106293 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979969 4.813310 0.000000 39 H 3.160105 4.704808 2.417812 0.000000 40 H 4.958592 6.145961 6.051969 4.946065 0.000000 41 H 4.520979 6.285804 4.772439 2.497970 4.292602 42 H 6.427921 7.183842 4.527287 5.369719 4.667919 43 H 6.811897 5.585116 6.679988 8.355053 9.333329 44 H 7.265420 8.341871 3.684971 4.668813 7.108451 45 H 7.984113 6.705851 7.484083 9.328876 11.167665 46 H 5.550978 4.970068 4.332539 6.017787 9.468323 47 H 9.722227 8.513536 8.833319 10.767387 13.269058 48 H 7.862488 7.240343 6.401312 8.083105 11.894699 41 42 43 44 45 41 H 0.000000 42 H 6.243828 0.000000 43 H 10.483844 7.600762 0.000000 44 H 5.794008 4.164927 9.321554 0.000000 45 H 11.664741 9.218075 2.254603 10.136908 0.000000 46 H 8.489370 7.909411 4.778120 7.366580 4.288357 47 H 13.215244 11.089546 4.697718 11.287691 2.452659 48 H 10.532396 10.049569 6.327489 8.897973 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747190 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4852421968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 769. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2524 976. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 769. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1626 725. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002747 -0.000001919 2 9 0.000000393 -0.000002021 -0.000000362 3 9 -0.000000225 0.000001184 0.000000324 4 8 -0.000000261 0.000001311 0.000000539 5 7 0.000000101 -0.000000859 0.000002644 6 7 0.000000049 -0.000000235 -0.000001290 7 7 -0.000000216 0.000000315 0.000003428 8 7 -0.000000007 -0.000000884 0.000004747 9 7 -0.000000346 0.000002088 -0.000000571 10 6 -0.000000005 0.000000084 0.000000174 11 6 0.000000141 -0.000000334 -0.000001389 12 6 0.000000146 -0.000001103 0.000001232 13 6 -0.000000069 0.000000369 0.000000197 14 6 -0.000000080 0.000000939 -0.000002444 15 6 0.000000245 -0.000000910 -0.000001518 16 6 0.000000139 -0.000000685 -0.000000036 17 6 -0.000000371 0.000001721 0.000000481 18 6 0.000000272 -0.000001057 -0.000001490 19 6 0.000000062 -0.000000449 -0.000000034 20 6 -0.000000378 0.000002019 0.000000564 21 6 0.000000191 -0.000001615 0.000003533 22 6 0.000000527 -0.000002430 -0.000001806 23 6 -0.000000186 0.000000925 0.000000264 24 6 0.000000102 -0.000000397 -0.000001309 25 6 -0.000000248 0.000000284 0.000004642 26 6 0.000000289 -0.000001156 -0.000001588 27 6 -0.000000151 0.000001023 -0.000000817 28 6 0.000000163 -0.000000513 -0.000001441 29 6 -0.000000279 0.000001659 -0.000000595 30 6 -0.000000106 0.000000898 -0.000000920 31 6 -0.000000322 0.000001526 -0.000000693 32 1 0.000000276 -0.000001172 -0.000001747 33 1 0.000000180 -0.000001262 0.000001260 34 1 0.000000367 -0.000002152 0.000000899 35 1 -0.000000252 0.000001782 -0.000002142 36 1 -0.000000167 0.000001363 -0.000002427 37 1 0.000000019 0.000000611 -0.000003553 38 1 -0.000000319 0.000001379 0.000001594 39 1 -0.000000506 0.000002563 0.000000716 40 1 0.000000252 -0.000001300 -0.000000235 41 1 -0.000000600 0.000003074 0.000000798 42 1 0.000000353 -0.000002612 0.000003266 43 1 0.000000695 -0.000003300 -0.000001982 44 1 -0.000000408 0.000001090 0.000005431 45 1 0.000000490 -0.000002244 -0.000001981 46 1 -0.000000274 0.000001599 -0.000000573 47 1 0.000000262 -0.000001117 -0.000001641 48 1 -0.000000508 0.000002750 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005431 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000017 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -3.46D-11 DEPred=-3.05D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-7.16765467D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81810 0.18190 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 0.00000 3.24360 R3 2.55996 0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 -0.00000 0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 -0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 0.00000 2.63006 R25 2.63391 0.00000 -0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R29 2.61110 0.00000 -0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 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0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.318102D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743828 2.565068 2 9 0 -3.543917 -1.092384 1.743311 3 9 0 -7.012262 -1.094049 -1.394655 4 8 0 -0.864935 0.257828 -1.278704 5 7 0 -2.114340 2.041052 0.697269 6 7 0 1.541054 -1.028289 0.241962 7 7 0 -1.823942 2.732778 -0.429218 8 7 0 -3.466219 3.759429 0.714473 9 7 0 8.629807 0.991797 -1.645810 10 6 0 -1.554005 -0.222504 -0.148054 11 6 0 -0.891255 -1.574428 0.258632 12 6 0 -1.417107 0.803482 1.000073 13 6 0 -3.033842 -0.459027 -0.479763 14 6 0 -0.807066 -2.534095 -0.932202 15 6 0 0.474438 -1.399999 0.874071 16 6 0 -3.958614 -0.880205 0.471246 17 6 0 -3.520149 -0.263898 -1.771322 18 6 0 2.646800 -0.984814 1.067096 19 6 0 -5.295199 -1.101242 0.199448 20 6 0 -4.854830 -0.472611 -2.096981 21 6 0 -3.095983 2.667831 1.360336 22 6 0 2.403128 -1.339568 2.362630 23 6 0 -5.719287 -0.887643 -1.100513 24 6 0 3.942755 -0.568976 0.499846 25 6 0 -2.662300 3.750476 -0.374523 26 6 0 5.123742 -0.629135 1.248035 27 6 0 4.000761 -0.101208 -0.816936 28 6 0 6.329857 -0.228350 0.701858 29 6 0 5.202470 0.301218 -1.373884 30 6 0 6.374304 0.240237 -0.615014 31 6 0 7.622245 0.655955 -1.185736 32 1 0 -1.536909 -2.014341 1.022452 33 1 0 -0.359603 1.030086 1.143005 34 1 0 -1.830300 0.414703 1.928986 35 1 0 -0.148691 -2.126439 -1.698755 36 1 0 -1.794591 -2.698527 -1.367335 37 1 0 -0.410367 -3.498505 -0.607869 38 1 0 -1.055015 1.212111 -1.357855 39 1 0 -2.820808 0.053027 -2.534424 40 1 0 -5.976133 -1.427356 0.974985 41 1 0 -5.224462 -0.319190 -3.103420 42 1 0 -3.498464 2.302300 2.294181 43 1 0 3.089273 -1.380409 3.194722 44 1 0 -2.688794 4.508213 -1.144569 45 1 0 5.108282 -0.998634 2.266771 46 1 0 3.087370 -0.056747 -1.396393 47 1 0 7.239441 -0.279329 1.288867 48 1 0 5.237956 0.664026 -2.394604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417492 0.000000 3 F 8.735701 4.677205 0.000000 4 O 4.623907 4.258238 6.295287 0.000000 5 N 5.099313 3.599488 6.180182 2.940301 0.000000 6 N 2.557119 5.302367 8.708734 3.123348 4.794796 7 N 5.968002 4.723353 6.518845 2.786879 1.353436 8 N 7.173862 4.960305 6.370172 4.795898 2.186479 9 N 9.346069 12.807401 15.782527 9.530142 11.046612 10 C 3.869299 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391915 3.841879 12 C 3.690890 2.944492 6.375038 2.407375 1.452379 13 C 5.021829 2.367145 4.131357 2.419988 2.912265 14 C 3.907874 4.089897 6.386865 2.813938 5.029524 15 C 1.747038 4.122788 7.828882 3.029315 4.309740 16 C 5.222604 1.354674 3.584979 3.732063 3.462106 17 C 6.261438 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228468 9.968431 4.402183 5.653414 19 C 6.520806 2.334647 2.342973 4.864077 4.498856 20 C 7.398283 4.104930 2.352436 4.137920 4.651518 21 C 5.973689 3.806118 6.089250 4.213101 1.340199 22 C 1.716439 5.984314 10.140367 5.146962 5.882987 23 C 7.482401 3.586292 1.341979 4.990851 4.980454 24 C 3.982000 7.607262 11.130015 5.192373 6.598456 25 C 7.103095 5.358709 6.590316 4.030714 2.090724 26 C 4.704289 8.694149 12.429101 6.560135 7.734538 27 C 4.972035 8.028665 11.072766 4.900728 6.654063 28 C 6.077263 9.966072 13.533548 7.478237 8.743836 29 C 6.288566 9.389266 12.294181 6.068307 7.800795 30 C 6.761107 10.281473 13.475470 7.269620 8.776223 31 C 8.190990 11.675581 14.740250 8.497022 10.013256 32 H 2.769560 2.323301 6.055480 3.302971 4.109183 33 H 3.307885 3.873642 7.430312 2.591605 2.073604 34 H 3.421680 2.289601 6.338427 3.353478 2.059810 35 H 4.373715 4.944153 6.947439 2.524714 5.193524 36 H 4.778752 3.913561 5.458862 3.100347 5.179617 37 H 3.806129 4.597456 7.070039 3.842745 5.940842 38 H 5.232136 4.595929 6.388155 0.976243 2.456185 39 H 6.478034 4.487078 4.492565 2.333285 3.859427 40 H 6.916149 2.572587 2.607652 5.834664 5.198118 41 H 8.356036 5.187761 2.591623 4.761094 5.448747 42 H 5.871207 3.439390 6.122865 4.886804 2.129362 43 H 2.452216 6.796232 11.098892 6.191213 6.709788 44 H 8.040907 6.359070 7.080979 4.627118 3.131971 45 H 4.434233 8.668526 12.661861 7.058924 7.991826 46 H 4.900544 7.409741 10.152761 3.966551 5.986816 47 H 6.776526 10.823512 14.525016 8.518325 9.655432 48 H 7.110701 9.865527 12.416061 6.217355 8.093956 6 7 8 9 10 6 N 0.000000 7 N 5.091100 0.000000 8 N 6.943939 2.249248 0.000000 9 N 7.608866 10.667332 12.631095 0.000000 10 C 3.221924 2.980874 4.500701 10.364739 0.000000 11 C 2.492925 4.460388 5.940392 10.043059 1.559592 12 C 3.561016 2.435276 3.608054 10.391180 1.545828 13 C 4.666328 3.413800 4.405510 11.811234 1.534891 14 C 3.026513 5.387669 7.027879 10.099294 2.552696 15 C 1.294373 4.905196 6.494147 8.864567 2.558478 16 C 5.506438 4.292005 4.672025 12.901732 2.568706 17 C 5.500307 3.695730 4.729613 12.215316 2.549987 18 C 1.380366 6.003913 7.746043 6.860265 4.438971 19 C 6.836775 5.210044 5.218864 14.201816 3.858688 20 C 6.832772 4.716167 5.267132 13.571422 3.841395 21 C 6.034416 2.196545 1.321286 12.220481 3.606519 22 C 2.310259 6.499734 7.947668 7.763658 4.817704 23 C 7.384753 5.360205 5.474100 14.481925 4.324253 24 C 2.458788 6.709660 8.583359 5.385936 5.545646 25 C 6.394125 1.319677 1.353617 11.693510 4.130881 26 C 3.742614 7.898477 9.660829 4.826412 6.834231 27 C 2.833884 6.489142 8.544327 4.828019 5.596207 28 C 4.876888 8.748259 10.576655 3.505721 7.929543 29 C 4.217169 7.495021 9.563819 3.506777 6.886719 30 C 5.069898 8.570794 10.535091 2.591270 7.955517 31 C 6.469612 9.701338 11.670321 1.157428 9.276424 32 H 3.324954 4.972411 6.095367 10.932456 2.140340 33 H 2.943006 2.741411 4.157405 9.412144 2.159262 34 H 4.036620 3.306757 3.916435 11.069148 2.190084 35 H 2.797777 5.294353 7.174476 9.316020 2.829231 36 H 4.062766 5.511805 6.988094 11.061832 2.770418 37 H 3.260709 6.392104 7.985263 10.147162 3.500217 38 H 3.783964 1.940629 4.073976 9.691606 1.941837 39 H 5.282367 3.550591 4.970845 11.523347 2.715781 40 H 7.563378 6.043111 5.768038 15.035105 4.718910 41 H 7.580674 5.294280 5.856864 13.992287 4.713363 42 H 6.379748 3.225871 2.149358 12.819357 4.014982 43 H 3.352576 7.361449 8.691608 7.730176 5.837373 44 H 7.104009 2.100444 2.149675 11.862848 4.965931 45 H 4.101931 8.321509 9.928285 5.627721 7.128802 46 H 2.453405 5.730432 7.872006 5.646261 4.809177 47 H 5.841966 9.704097 11.456555 3.487292 8.910256 48 H 4.845874 7.616618 9.747335 3.488951 7.208582 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077196 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825869 4.481563 17 C 3.570614 3.639054 1.393805 3.635758 4.923977 18 C 3.676831 4.440476 5.910915 4.280965 2.220089 19 C 4.429688 4.394152 2.446938 4.845311 5.816621 20 C 4.740553 4.799802 2.435483 4.689438 6.171572 21 C 4.906255 2.534603 3.628646 6.128206 5.434298 22 C 3.915983 4.587311 6.197999 4.752700 2.437069 23 C 5.062494 5.077512 2.789383 5.183536 6.521021 24 C 4.943356 5.555357 7.045894 5.336034 3.586066 25 C 5.647308 3.482068 4.227178 6.576377 6.158369 26 C 6.168686 6.700491 8.340288 6.599757 4.727591 27 C 5.221019 5.785609 7.051762 5.389566 4.120839 28 C 7.358860 7.821064 9.440778 7.676085 5.973973 29 C 6.581537 7.050300 8.319510 6.659475 5.504701 30 C 7.539536 7.976956 9.435066 7.705167 6.302077 31 C 8.918547 9.301043 10.737494 9.016318 7.717571 32 H 1.092618 2.820457 2.629916 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148505 2.583266 34 H 2.761979 1.088466 2.830899 4.234243 3.117339 35 H 2.165059 4.180549 3.548281 1.089608 2.745075 36 H 2.173335 4.243958 2.709037 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778455 3.760829 39 H 3.764697 3.876368 2.128195 3.649037 4.958605 40 H 5.137196 5.075627 3.422139 5.619741 6.451418 41 H 5.626340 5.709204 3.420811 5.397535 7.033210 42 H 5.096079 2.872842 3.941519 6.406551 5.613171 43 H 4.950038 5.467479 7.200231 5.791714 3.496165 44 H 6.496048 4.465614 5.023395 7.292469 6.999136 45 H 6.352842 6.887150 8.609808 6.898000 4.855226 46 H 4.568580 5.174297 6.202521 4.638897 3.713052 47 H 8.297402 8.728786 10.425962 8.646583 6.869733 48 H 7.043973 7.472157 8.564491 6.993489 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633059 6.826975 0.000000 19 C 1.381734 2.781346 7.990101 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758082 4.310711 6.812295 4.515543 4.990888 22 C 6.652828 7.302864 1.365150 8.000025 8.562576 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907549 7.806805 1.474515 9.258150 9.173348 25 C 4.882516 4.336144 7.258635 5.549844 5.060485 26 C 9.118971 9.163338 2.508882 10.482211 10.525471 27 C 8.100488 7.582967 2.482649 9.404678 8.955331 28 C 10.311680 10.155811 3.777638 11.668602 11.532146 29 C 9.419434 8.749937 3.760813 10.707162 10.112911 30 C 10.450098 9.974537 4.269020 11.774558 11.348913 31 C 11.799224 11.195623 5.702844 13.109800 12.561109 32 H 2.730339 3.847397 4.308751 3.954217 4.807952 33 H 4.129571 4.489626 3.619950 5.458294 5.741313 34 H 2.886437 4.124120 4.769268 4.158716 5.113074 35 H 4.558236 3.852409 4.094876 5.580390 5.004146 36 H 3.371894 3.011340 5.346889 4.154562 3.853848 37 H 4.539828 4.635412 4.297723 5.500928 5.579135 38 H 4.019240 2.902833 4.940678 5.075033 4.221752 39 H 3.346577 1.082517 6.628936 3.863807 2.145902 40 H 2.150235 3.863638 8.634773 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696373 4.807718 7.076378 4.381810 5.368628 43 H 7.572334 8.342221 2.208861 8.907804 9.588274 44 H 5.767006 4.884364 7.970782 6.329748 5.514291 45 H 9.243730 9.554885 2.738303 10.607392 10.889565 46 H 7.335670 6.621388 2.669118 8.596810 7.983878 47 H 11.243932 11.186320 4.651800 12.608710 12.560761 48 H 9.755750 8.829152 4.627757 10.990570 10.160948 21 22 23 24 25 21 C 0.000000 22 C 6.877796 0.000000 23 C 5.057559 8.841449 0.000000 24 C 7.794947 2.536577 9.798865 0.000000 25 C 2.090439 7.684993 5.602176 7.940337 0.000000 26 C 8.857002 3.024695 11.097468 1.399334 9.079435 27 C 7.922870 3.767706 9.755933 1.398602 7.708929 28 C 9.882708 4.405924 12.201028 2.419729 9.891842 29 C 9.052134 4.948740 10.989672 2.419707 8.645850 30 C 9.974044 5.208875 12.155771 2.794668 9.697413 31 C 11.198685 6.619078 13.430802 4.228509 10.770608 32 H 4.946475 4.216075 4.823766 5.691126 6.037480 33 H 3.196438 3.838676 6.118601 4.634754 3.873736 34 H 2.646112 4.602980 5.098843 6.028120 4.138329 35 H 6.405435 4.860637 5.737948 4.898925 6.527630 36 H 6.158864 5.777565 4.330558 6.398320 6.582418 37 H 7.007858 4.626081 5.936660 5.362728 7.594299 38 H 3.697733 5.684349 5.121585 5.621480 3.161266 39 H 4.699157 7.294516 3.367809 7.439051 4.285024 40 H 5.021386 8.493838 2.159851 9.967293 6.293854 41 H 5.777356 9.439227 2.140006 9.853111 5.529352 42 H 1.080589 6.935178 5.160595 8.175306 3.149344 43 H 7.616470 1.079278 9.812370 2.940954 8.493885 44 H 3.134861 8.510268 6.188788 8.512309 1.080665 45 H 9.031863 2.728237 11.339628 2.159879 9.482216 46 H 7.297721 4.030394 8.850714 2.142379 6.971217 47 H 10.747644 5.066261 13.191202 3.402144 10.818996 48 H 9.357849 5.889135 11.141971 3.402306 8.718999 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140782 8.073323 7.518209 8.387592 33 H 5.729845 4.912634 6.821081 6.148385 7.004284 34 H 7.064842 6.465874 8.276927 7.770565 8.591734 35 H 6.222864 4.700756 7.165003 5.885064 7.023184 36 H 7.680227 6.374567 8.740137 7.612975 8.713964 37 H 6.504155 5.571659 7.605256 6.821189 7.746612 38 H 6.953984 5.251501 7.800877 6.323456 7.529351 39 H 8.825430 7.036146 9.710168 8.110576 9.395173 40 H 11.131889 10.222919 12.367280 11.552763 12.563529 41 H 11.230163 9.506854 12.165142 10.587593 11.875879 42 H 9.166798 8.467248 10.273051 9.652217 10.497003 43 H 2.914286 4.308198 4.247704 5.307130 5.285074 44 H 9.651561 8.130452 10.352796 8.945582 10.031739 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323035 3.266362 0.000000 34 H 9.955416 2.609240 1.777474 0.000000 35 H 8.269967 3.056907 4.252498 4.737691 0.000000 36 H 9.998117 2.499119 4.718427 4.534226 1.773728 37 H 9.061806 2.475840 4.855541 4.874940 1.772307 38 H 8.696768 4.038326 2.602121 3.469906 3.476141 39 H 10.547030 4.309730 4.531629 4.586278 3.548045 40 H 13.925689 4.478116 6.132917 4.635864 6.449550 41 H 13.025603 5.787436 6.596934 6.114250 5.568006 42 H 11.768197 4.909011 3.577176 2.545421 6.839463 43 H 6.624426 5.149970 4.681322 5.387644 5.914989 44 H 11.007230 6.968969 4.770272 5.190431 7.125858 45 H 4.580118 6.836559 5.939387 7.089113 6.680801 46 H 4.595369 5.573773 4.417168 5.955157 3.853199 47 H 2.673005 8.950171 7.712413 9.118752 8.180599 48 H 2.673250 8.046658 6.631843 8.289501 6.106297 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979969 4.813310 0.000000 39 H 3.160105 4.704808 2.417813 0.000000 40 H 4.958592 6.145961 6.051970 4.946065 0.000000 41 H 4.520979 6.285804 4.772439 2.497970 4.292602 42 H 6.427920 7.183842 4.527287 5.369718 4.667918 43 H 6.811897 5.585115 6.679988 8.355053 9.333329 44 H 7.265420 8.341871 3.684971 4.668812 7.108451 45 H 7.984110 6.705848 7.484085 9.328876 11.167666 46 H 5.550981 4.970074 4.332532 6.017785 9.468321 47 H 9.722226 8.513535 8.833319 10.767387 13.269058 48 H 7.862491 7.240348 6.401307 8.083103 11.894697 41 42 43 44 45 41 H 0.000000 42 H 6.243827 0.000000 43 H 10.483844 7.600764 0.000000 44 H 5.794008 4.164927 9.321554 0.000000 45 H 11.664741 9.218080 2.254604 10.136912 0.000000 46 H 8.489368 7.909403 4.778119 7.366569 4.288357 47 H 13.215244 11.089548 4.697718 11.287693 2.452659 48 H 10.532394 10.049562 6.327489 8.897962 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747190 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4853062980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3542 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2892 1209. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 2 cycles NFock= 2 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002692 -0.000001923 2 9 0.000000390 -0.000002028 -0.000000361 3 9 -0.000000217 0.000001181 0.000000326 4 8 -0.000000268 0.000001315 0.000000537 5 7 0.000000134 -0.000000880 0.000002612 6 7 0.000000016 -0.000000231 -0.000001267 7 7 -0.000000232 0.000000278 0.000003509 8 7 -0.000000020 -0.000000833 0.000004716 9 7 -0.000000321 0.000002078 -0.000000583 10 6 0.000000015 0.000000092 0.000000190 11 6 0.000000164 -0.000000349 -0.000001375 12 6 0.000000128 -0.000001057 0.000001237 13 6 -0.000000065 0.000000372 0.000000170 14 6 -0.000000080 0.000000936 -0.000002446 15 6 0.000000268 -0.000000946 -0.000001536 16 6 0.000000143 -0.000000693 -0.000000013 17 6 -0.000000392 0.000001729 0.000000470 18 6 0.000000264 -0.000001030 -0.000001492 19 6 0.000000053 -0.000000460 -0.000000033 20 6 -0.000000365 0.000002023 0.000000576 21 6 0.000000244 -0.000001658 0.000003502 22 6 0.000000538 -0.000002461 -0.000001811 23 6 -0.000000191 0.000000931 0.000000238 24 6 0.000000082 -0.000000387 -0.000001319 25 6 -0.000000274 0.000000311 0.000004645 26 6 0.000000311 -0.000001111 -0.000001563 27 6 -0.000000138 0.000000995 -0.000000851 28 6 0.000000163 -0.000000462 -0.000001453 29 6 -0.000000251 0.000001605 -0.000000590 30 6 -0.000000090 0.000000898 -0.000000934 31 6 -0.000000386 0.000001516 -0.000000662 32 1 0.000000276 -0.000001169 -0.000001753 33 1 0.000000169 -0.000001268 0.000001260 34 1 0.000000373 -0.000002156 0.000000894 35 1 -0.000000252 0.000001784 -0.000002144 36 1 -0.000000171 0.000001361 -0.000002431 37 1 0.000000019 0.000000612 -0.000003555 38 1 -0.000000320 0.000001369 0.000001591 39 1 -0.000000508 0.000002567 0.000000723 40 1 0.000000251 -0.000001307 -0.000000233 41 1 -0.000000600 0.000003076 0.000000805 42 1 0.000000342 -0.000002616 0.000003283 43 1 0.000000704 -0.000003306 -0.000001975 44 1 -0.000000408 0.000001092 0.000005432 45 1 0.000000481 -0.000002208 -0.000001961 46 1 -0.000000266 0.000001564 -0.000000580 47 1 0.000000247 -0.000001083 -0.000001628 48 1 -0.000000505 0.000002707 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005432 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000045 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 6.82D-12 DEPred=-1.32D-12 R=-5.18D+00 Trust test=-5.18D+00 RLast= 9.75D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-5.41353922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 0.00000 0.00000 3.30143 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 0.00000 0.00000 2.60852 R12 2.49383 0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62596 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 -0.00000 -0.00000 2.61532 R35 2.04534 0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 -0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95760 A7 1.79603 0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 -0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 -0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 0.00000 0.00000 1.94247 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 -0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 -0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 -0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89635 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 0.00000 0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 0.00000 0.00000 -0.00000 -0.00000 2.11026 A38 2.18972 -0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.11000 A59 2.24979 0.00000 0.00000 0.00000 0.00000 2.24979 A60 2.06847 -0.00000 0.00000 0.00000 0.00000 2.06847 A61 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A62 2.13127 0.00000 0.00000 -0.00000 -0.00000 2.13127 A63 2.12227 -0.00000 0.00000 0.00000 0.00000 2.12228 A64 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A65 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A66 1.99955 -0.00000 0.00000 0.00000 0.00000 1.99955 A67 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A68 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A69 2.10863 -0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07412 0.00000 0.00000 -0.00000 -0.00000 2.07412 A72 2.10835 -0.00000 0.00000 0.00000 0.00000 2.10835 A73 2.07450 0.00000 0.00000 -0.00000 -0.00000 2.07450 A74 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A75 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A76 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A78 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A79 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A80 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A81 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A82 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.12155 0.00000 0.00000 0.00000 0.00000 3.12155 D3 -0.00447 -0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.13165 -0.00000 0.00000 0.00001 0.00001 3.13166 D5 -2.81276 0.00000 0.00000 -0.00000 -0.00000 -2.81277 D6 -0.73142 -0.00000 0.00000 -0.00000 -0.00000 -0.73142 D7 1.38945 -0.00000 0.00000 -0.00000 -0.00000 1.38944 D8 3.11485 0.00000 0.00000 -0.00000 -0.00000 3.11485 D9 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D10 -0.98063 -0.00000 0.00000 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-0.00000 -0.00000 -0.00712 D29 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D30 -0.91078 -0.00000 0.00000 -0.00001 -0.00001 -0.91079 D31 1.25731 0.00000 0.00000 -0.00000 -0.00000 1.25730 D32 -2.97768 -0.00000 0.00000 -0.00000 -0.00000 -2.97768 D33 -2.98016 -0.00000 0.00000 -0.00000 -0.00000 -2.98017 D34 -0.81208 0.00000 0.00000 -0.00000 -0.00000 -0.81208 D35 1.23613 -0.00000 0.00000 -0.00000 -0.00000 1.23612 D36 1.18263 -0.00000 0.00000 -0.00000 -0.00000 1.18263 D37 -2.93247 0.00000 0.00000 -0.00000 -0.00000 -2.93247 D38 -0.88426 -0.00000 0.00000 -0.00000 -0.00000 -0.88427 D39 1.16944 0.00000 0.00000 0.00000 0.00000 1.16944 D40 -0.91659 -0.00000 0.00000 0.00000 0.00000 -0.91659 D41 -3.01852 0.00000 0.00000 0.00000 0.00000 -3.01852 D42 -3.06352 0.00000 0.00000 0.00000 0.00000 -3.06351 D43 1.13364 -0.00000 0.00000 0.00000 0.00000 1.13364 D44 -0.96829 0.00000 0.00000 0.00000 0.00000 -0.96829 D45 -0.95309 0.00000 0.00000 0.00000 0.00000 -0.95309 D46 -3.03912 -0.00000 0.00000 0.00000 0.00000 -3.03912 D47 1.14213 0.00000 0.00000 0.00000 0.00000 1.14213 D48 -3.09324 -0.00000 0.00000 -0.00000 -0.00000 -3.09324 D49 0.05333 -0.00000 0.00000 -0.00000 -0.00000 0.05333 D50 1.13171 -0.00000 0.00000 -0.00000 -0.00000 1.13171 D51 -2.00490 -0.00000 0.00000 -0.00000 -0.00000 -2.00490 D52 -0.98601 0.00000 0.00000 -0.00000 -0.00000 -0.98601 D53 2.16056 0.00000 0.00000 -0.00000 -0.00000 2.16056 D54 1.12514 -0.00000 0.00000 -0.00001 -0.00001 1.12514 D55 -0.97777 -0.00000 0.00000 -0.00001 -0.00001 -0.97778 D56 -3.06705 -0.00000 0.00000 -0.00001 -0.00001 -3.06706 D57 -1.07359 0.00000 0.00000 -0.00001 -0.00001 -1.07359 D58 3.10669 0.00000 0.00000 -0.00001 -0.00001 3.10668 D59 1.01741 0.00000 0.00000 -0.00001 -0.00001 1.01740 D60 -3.11878 -0.00000 0.00000 -0.00001 -0.00001 -3.11879 D61 1.06149 -0.00000 0.00000 -0.00001 -0.00001 1.06148 D62 -1.02779 -0.00000 0.00000 -0.00001 -0.00001 -1.02780 D63 1.94483 -0.00000 0.00000 -0.00002 -0.00002 1.94481 D64 -1.22665 -0.00000 0.00000 -0.00002 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-3.14096 D83 3.13258 0.00000 0.00000 0.00000 0.00000 3.13258 D84 -0.00782 0.00000 0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D86 -3.13369 -0.00000 0.00000 -0.00001 -0.00001 -3.13370 D87 3.13832 0.00000 0.00000 0.00001 0.00001 3.13832 D88 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00275 D89 -3.03096 -0.00000 0.00000 -0.00009 -0.00009 -3.03105 D90 0.11135 -0.00000 0.00000 -0.00009 -0.00009 0.11126 D91 0.11599 -0.00000 0.00000 -0.00010 -0.00010 0.11589 D92 -3.02489 -0.00000 0.00000 -0.00010 -0.00010 -3.02500 D93 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D96 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D97 3.14100 0.00000 0.00000 -0.00000 -0.00000 3.14100 D98 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D100 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D101 -3.13575 -0.00000 0.00000 -0.00001 -0.00001 -3.13575 D102 0.01326 -0.00000 0.00000 -0.00001 -0.00001 0.01325 D103 0.00514 0.00000 0.00000 -0.00000 -0.00000 0.00513 D104 -3.12904 -0.00000 0.00000 -0.00001 -0.00001 -3.12905 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D106 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00299 D107 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00406 D108 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D109 -0.00278 -0.00000 0.00000 0.00000 0.00000 -0.00278 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13150 -0.00000 0.00000 0.00001 0.00001 3.13151 D112 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00646 D113 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00006 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13728 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00175 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000436 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-4.184267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747301 -1.743810 2.565059 2 9 0 -3.543916 -1.092413 1.743296 3 9 0 -7.012256 -1.094051 -1.394677 4 8 0 -0.864937 0.257863 -1.278691 5 7 0 -2.114360 2.041049 0.697302 6 7 0 1.541061 -1.028284 0.241952 7 7 0 -1.823963 2.732793 -0.429173 8 7 0 -3.466255 3.759413 0.714526 9 7 0 8.629832 0.991729 -1.645829 10 6 0 -1.554007 -0.222491 -0.148051 11 6 0 -0.891250 -1.574416 0.258618 12 6 0 -1.417118 0.803480 1.000091 13 6 0 -3.033841 -0.459018 -0.479767 14 6 0 -0.807058 -2.534069 -0.932227 15 6 0 0.474441 -1.399987 0.874059 16 6 0 -3.958613 -0.880217 0.471233 17 6 0 -3.520147 -0.263871 -1.771323 18 6 0 2.646804 -0.984804 1.067092 19 6 0 -5.295196 -1.101259 0.199430 20 6 0 -4.854826 -0.472588 -2.096988 21 6 0 -3.096011 2.667811 1.360375 22 6 0 2.403126 -1.339554 2.362625 23 6 0 -5.719283 -0.887642 -1.100529 24 6 0 3.942763 -0.568977 0.499842 25 6 0 -2.662332 3.750482 -0.374468 26 6 0 5.123731 -0.629030 1.248069 27 6 0 4.000792 -0.101327 -0.816982 28 6 0 6.329849 -0.228261 0.701888 29 6 0 5.202506 0.301081 -1.373934 30 6 0 6.374320 0.240203 -0.615027 31 6 0 7.622266 0.655903 -1.185753 32 1 0 -1.536902 -2.014342 1.022433 33 1 0 -0.359616 1.030090 1.143028 34 1 0 -1.830310 0.414686 1.928999 35 1 0 -0.148691 -2.126398 -1.698780 36 1 0 -1.794584 -2.698507 -1.367357 37 1 0 -0.410346 -3.498478 -0.607908 38 1 0 -1.055025 1.212145 -1.357832 39 1 0 -2.820808 0.053070 -2.534420 40 1 0 -5.976129 -1.427388 0.974962 41 1 0 -5.224457 -0.319154 -3.103426 42 1 0 -3.498492 2.302262 2.294214 43 1 0 3.089268 -1.380400 3.194719 44 1 0 -2.688832 4.508229 -1.144503 45 1 0 5.108254 -0.998427 2.266841 46 1 0 3.087416 -0.056944 -1.396468 47 1 0 7.239418 -0.279157 1.288928 48 1 0 5.238009 0.663795 -2.394687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417483 0.000000 3 F 8.735697 4.677206 0.000000 4 O 4.623897 4.258237 6.295288 0.000000 5 N 5.099292 3.599489 6.180179 2.940300 0.000000 6 N 2.557119 5.302371 8.708737 3.123357 4.794815 7 N 5.967981 4.723353 6.518842 2.786879 1.353435 8 N 7.173840 4.960304 6.370163 4.795897 2.186479 9 N 9.346072 12.807419 15.782537 9.530162 11.046674 10 C 3.869288 2.879878 5.666231 1.408511 2.480370 11 C 2.834292 3.077862 6.358525 2.391915 3.841879 12 C 3.690870 2.944493 6.375037 2.407374 1.452379 13 C 5.021821 2.367145 4.131357 2.419988 2.912263 14 C 3.907883 4.089889 6.386861 2.813942 5.029524 15 C 1.747039 4.122787 7.828882 3.029313 4.309741 16 C 5.222597 1.354675 3.584980 3.732063 3.462106 17 C 6.261433 3.611038 3.609139 2.750460 3.658280 18 C 2.535372 6.228471 9.968434 4.402186 5.653425 19 C 6.520800 2.334648 2.342973 4.864077 4.498855 20 C 7.398278 4.104930 2.352436 4.137921 4.651515 21 C 5.973667 3.806117 6.089244 4.213100 1.340199 22 C 1.716438 5.984310 10.140365 5.146956 5.882980 23 C 7.482396 3.586292 1.341979 4.990851 4.980452 24 C 3.982001 7.607268 11.130019 5.192381 6.598482 25 C 7.103074 5.358707 6.590308 4.030712 2.090723 26 C 4.704289 8.694141 12.429100 6.560125 7.734508 27 C 4.972037 8.028692 11.072780 4.900766 6.654165 28 C 6.077264 9.966069 13.533549 7.478232 8.743824 29 C 6.288568 9.389294 12.294194 6.068344 7.800899 30 C 6.761109 10.281487 13.475478 7.269636 8.776271 31 C 8.190993 11.675597 14.740258 8.497040 10.013312 32 H 2.769560 2.323296 6.055481 3.302972 4.109181 33 H 3.307863 3.873643 7.430312 2.591603 2.073604 34 H 3.421659 2.289603 6.338428 3.353478 2.059810 35 H 4.373728 4.944144 6.947426 2.524714 5.193523 36 H 4.778757 3.913549 5.458857 3.100359 5.179620 37 H 3.806143 4.597453 7.070041 3.842747 5.940842 38 H 5.232123 4.595929 6.388153 0.976243 2.456186 39 H 6.478029 4.487078 4.492564 2.333287 3.859425 40 H 6.916143 2.572587 2.607654 5.834664 5.198116 41 H 8.356031 5.187760 2.591623 4.761094 5.448743 42 H 5.871184 3.439388 6.122858 4.886802 2.129362 43 H 2.452214 6.796227 11.098889 6.191207 6.709781 44 H 8.040886 6.359068 7.080969 4.627117 3.131971 45 H 4.434235 8.668505 12.661856 7.058900 7.991747 46 H 4.900546 7.409783 10.152781 3.966619 5.986980 47 H 6.776526 10.823499 14.525012 8.518311 9.655389 48 H 7.110703 9.865566 12.416079 6.217409 8.094106 6 7 8 9 10 6 N 0.000000 7 N 5.091120 0.000000 8 N 6.943960 2.249249 0.000000 9 N 7.608866 10.667399 12.631179 0.000000 10 C 3.221933 2.980874 4.500699 10.364760 0.000000 11 C 2.492925 4.460388 5.940390 10.043058 1.559592 12 C 3.561033 2.435276 3.608053 10.391224 1.545828 13 C 4.666334 3.413799 4.405506 11.811251 1.534891 14 C 3.026508 5.387671 7.027876 10.099276 2.552696 15 C 1.294372 4.905196 6.494147 8.864567 2.558478 16 C 5.506442 4.292004 4.672021 12.901747 2.568705 17 C 5.500312 3.695728 4.729606 12.215330 2.549987 18 C 1.380367 6.003923 7.746056 6.860266 4.438975 19 C 6.836779 5.210043 5.218858 14.201831 3.858688 20 C 6.832775 4.716164 5.267123 13.571433 3.841395 21 C 6.034436 2.196545 1.321286 12.220553 3.606518 22 C 2.310259 6.499726 7.947662 7.763662 4.817699 23 C 7.384756 5.360203 5.474092 14.481937 4.324253 24 C 2.458789 6.709686 8.583391 5.385938 5.545655 25 C 6.394145 1.319676 1.353617 11.693590 4.130879 26 C 3.742619 7.898446 9.660795 4.826412 6.834223 27 C 2.833879 6.489253 8.544450 4.828020 5.596243 28 C 4.876891 8.748246 10.576642 3.505720 7.929541 29 C 4.217164 7.495136 9.563950 3.506778 6.886753 30 C 5.069898 8.570846 10.535154 2.591270 7.955534 31 C 6.469612 9.701399 11.670396 1.157428 9.276442 32 H 3.324953 4.972409 6.095363 10.932454 2.140340 33 H 2.943028 2.741409 4.157406 9.412193 2.159262 34 H 4.036636 3.306756 3.916434 11.069189 2.190086 35 H 2.797777 5.294353 7.174472 9.316008 2.829228 36 H 4.062763 5.511812 6.988094 11.061819 2.770422 37 H 3.260692 6.392105 7.985262 10.147121 3.500217 38 H 3.783978 1.940630 4.073976 9.691645 1.941837 39 H 5.282374 3.550589 4.970839 11.523361 2.715783 40 H 7.563381 6.043110 5.768032 15.035118 4.718908 41 H 7.580677 5.294276 5.856854 13.992296 4.713363 42 H 6.379765 3.225871 2.149358 12.819426 4.014979 43 H 3.352576 7.361440 8.691601 7.730184 5.837369 44 H 7.104029 2.100445 2.149675 11.862936 4.965930 45 H 4.101942 8.321426 9.928188 5.627719 7.128780 46 H 2.453393 5.730614 7.872197 5.646262 4.809237 47 H 5.841971 9.704050 11.456501 3.487291 8.910243 48 H 4.845867 7.616787 9.747526 3.488953 7.208630 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529362 0.000000 14 C 1.531709 3.904518 3.077193 0.000000 15 C 1.508080 2.906742 3.876379 2.488182 0.000000 16 C 3.152115 3.094143 1.391766 3.825862 4.481562 17 C 3.570614 3.639053 1.393806 3.635757 4.923976 18 C 3.676833 4.440485 5.910918 4.280965 2.220090 19 C 4.429686 4.394152 2.446938 4.845305 5.816621 20 C 4.740553 4.799801 2.435483 4.689435 6.171571 21 C 4.906254 2.534603 3.628642 6.128204 5.434300 22 C 3.915983 4.587304 6.197995 4.752704 2.437069 23 C 5.062493 5.077511 2.789384 5.183532 6.521021 24 C 4.943357 5.555377 7.045901 5.336029 3.586066 25 C 5.647306 3.482067 4.227174 6.576376 6.158368 26 C 6.168692 6.700469 8.340282 6.599782 4.727595 27 C 5.221013 5.785688 7.051788 5.389521 4.120836 28 C 7.358865 7.821056 9.440776 7.676101 5.973976 29 C 6.581532 7.050377 8.319537 6.659432 5.504698 30 C 7.539536 7.976992 9.435078 7.705154 6.302077 31 C 8.918547 9.301084 10.737508 9.016302 7.717572 32 H 1.092618 2.820455 2.629917 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148508 2.583268 34 H 2.761980 1.088466 2.830901 4.234243 3.117341 35 H 2.165059 4.180549 3.548272 1.089608 2.745080 36 H 2.173335 4.243961 2.709037 1.091598 3.443628 37 H 2.164290 4.701712 4.017146 1.092085 2.717120 38 H 3.225624 2.420313 2.734867 3.778458 3.760829 39 H 3.764700 3.876368 2.128196 3.649041 4.958606 40 H 5.137194 5.075626 3.422139 5.619733 6.451417 41 H 5.626340 5.709202 3.420811 5.397534 7.033209 42 H 5.096076 2.872842 3.941515 6.406546 5.613171 43 H 4.950036 5.467472 7.200226 5.791718 3.496165 44 H 6.496047 4.465613 5.023391 7.292469 6.999136 45 H 6.352855 6.887090 8.609792 6.898054 4.855236 46 H 4.568568 5.174423 6.202564 4.638814 3.713044 47 H 8.297409 8.728754 10.425952 8.646614 6.869737 48 H 7.043964 7.472265 8.564527 6.993423 6.134776 16 17 18 19 20 16 C 0.000000 17 C 2.366684 0.000000 18 C 6.633062 6.826978 0.000000 19 C 1.381735 2.781346 7.990104 0.000000 20 C 2.750477 1.389601 8.157710 2.421299 0.000000 21 C 3.758079 4.310706 6.812307 4.515539 4.990881 22 C 6.652825 7.302861 1.365149 8.000023 8.562573 23 C 2.360180 2.382279 8.642883 1.383970 1.382927 24 C 7.907555 7.806811 1.474515 9.258156 9.173352 25 C 4.882512 4.336137 7.258647 5.549839 5.060477 26 C 9.118965 9.163334 2.508883 10.482208 10.525468 27 C 8.100512 7.582988 2.482649 9.404698 8.955346 28 C 10.311678 10.155809 3.777639 11.668602 11.532145 29 C 9.419458 8.749957 3.760813 10.707183 10.112927 30 C 10.450110 9.974547 4.269021 11.774569 11.348921 31 C 11.799238 11.195635 5.702846 13.109812 12.561118 32 H 2.730338 3.847399 4.308751 3.954217 4.807954 33 H 4.129571 4.489625 3.619962 5.458294 5.741312 34 H 2.886439 4.124121 4.769277 4.158718 5.113074 35 H 4.558226 3.852399 4.094884 5.580378 5.004135 36 H 3.371885 3.011346 5.346891 4.154553 3.853850 37 H 4.539827 4.635416 4.297715 5.500929 5.579138 38 H 4.019239 2.902831 4.940685 5.075032 4.221750 39 H 3.346577 1.082517 6.628940 3.863807 2.145901 40 H 2.150235 3.863638 8.634775 1.082349 3.406734 41 H 3.833450 2.163845 8.932696 3.394929 1.083091 42 H 3.696369 4.807713 7.076390 4.381805 5.368621 43 H 7.572330 8.342217 2.208862 8.907801 9.588271 44 H 5.767001 4.884356 7.970795 6.329743 5.514282 45 H 9.243714 9.554875 2.738306 10.607381 10.889558 46 H 7.335708 6.621422 2.669118 8.596841 7.983903 47 H 11.243922 11.186313 4.651801 12.608703 12.560756 48 H 9.755784 8.829181 4.627757 10.990599 10.160970 21 22 23 24 25 21 C 0.000000 22 C 6.877789 0.000000 23 C 5.057553 8.841447 0.000000 24 C 7.794976 2.536578 9.798870 0.000000 25 C 2.090438 7.684986 5.602169 7.940367 0.000000 26 C 8.856970 3.024693 11.097465 1.399334 9.079401 27 C 7.922981 3.767710 9.755949 1.398602 7.709052 28 C 9.882696 4.405925 12.201027 2.419730 9.891828 29 C 9.052250 4.948745 10.989689 2.419708 8.645980 30 C 9.974099 5.208879 12.155780 2.794669 9.697475 31 C 11.198750 6.619082 13.430812 4.228511 10.770681 32 H 4.946471 4.216073 4.823767 5.691125 6.037476 33 H 3.196439 3.838669 6.118600 4.634778 3.873735 34 H 2.646111 4.602974 5.098843 6.028138 4.138327 35 H 6.405432 4.860648 5.737936 4.898928 6.527627 36 H 6.158863 5.777567 4.330553 6.398318 6.582421 37 H 7.007857 4.626083 5.936661 5.362709 7.594298 38 H 3.697734 5.684344 5.121583 5.621497 3.161265 39 H 4.699153 7.294514 3.367809 7.439058 4.285016 40 H 5.021382 8.493835 2.159851 9.967297 6.293850 41 H 5.777349 9.439224 2.140006 9.853115 5.529343 42 H 1.080589 6.935171 5.160589 8.175332 3.149344 43 H 7.616463 1.079278 9.812367 2.940956 8.493878 44 H 3.134860 8.510261 6.188780 8.512340 1.080665 45 H 9.031774 2.728233 11.339621 2.159881 9.482123 46 H 7.297893 4.030400 8.850739 2.142379 6.971412 47 H 10.747596 5.066259 13.191197 3.402144 10.818943 48 H 9.358015 5.889141 11.141995 3.402306 8.719192 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383348 2.783448 0.000000 29 C 2.783201 1.384284 2.420773 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806910 6.140775 8.073327 7.518202 8.387591 33 H 5.729817 4.912729 6.821070 6.148475 7.004326 34 H 7.064821 6.465944 8.276918 7.770635 8.591767 35 H 6.222898 4.700712 7.165027 5.885022 7.023176 36 H 7.680252 6.374530 8.740154 7.612938 8.713955 37 H 6.504183 5.571579 7.605269 6.821111 7.746579 38 H 6.953967 5.251572 7.800870 6.323526 7.529382 39 H 8.825428 7.036168 9.710168 8.110598 9.395184 40 H 11.131884 10.222937 12.367278 11.552782 12.563539 41 H 11.230161 9.506866 12.165142 10.587605 11.875885 42 H 9.166767 8.467352 10.273039 9.652325 10.497056 43 H 2.914282 4.308207 4.247705 5.307140 5.285081 44 H 9.651526 8.130581 10.352782 8.945722 10.031805 45 H 1.083786 3.397238 2.129444 3.866891 3.382646 46 H 3.386360 1.082603 3.865982 2.145295 3.391561 47 H 2.144811 3.867192 1.083753 3.402428 2.154802 48 H 3.867056 2.145989 3.402448 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792683 0.000000 33 H 8.323081 3.266360 0.000000 34 H 9.955454 2.609239 1.777474 0.000000 35 H 8.269956 3.056907 4.252502 4.737692 0.000000 36 H 9.998105 2.499115 4.718432 4.534226 1.773728 37 H 9.061768 2.475843 4.855542 4.874941 1.772306 38 H 8.696804 4.038326 2.602121 3.469908 3.476141 39 H 10.547043 4.309734 4.531629 4.586280 3.548040 40 H 13.925700 4.478114 6.132916 4.635864 6.449537 41 H 13.025610 5.787438 6.596931 6.114250 5.567995 42 H 11.768259 4.909005 3.577176 2.545419 6.839458 43 H 6.624435 5.149967 4.681315 5.387637 5.915000 44 H 11.007309 6.968966 4.770271 5.190430 7.125855 45 H 4.580117 6.836573 5.939313 7.089054 6.680864 46 H 4.595369 5.573760 4.417320 5.955266 3.853106 47 H 2.673005 8.950177 7.712375 9.118721 8.180639 48 H 2.673250 8.046648 6.631968 8.289598 6.106227 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979979 4.813312 0.000000 39 H 3.160118 4.704814 2.417810 0.000000 40 H 4.958580 6.145960 6.051968 4.946065 0.000000 41 H 4.520983 6.285808 4.772436 2.497968 4.292602 42 H 6.427915 7.183839 4.527287 5.369714 4.667912 43 H 6.811898 5.585117 6.679983 8.355051 9.333325 44 H 7.265424 8.341870 3.684970 4.668804 7.108446 45 H 7.984162 6.705922 7.484042 9.328868 11.167654 46 H 5.550912 4.969943 4.332655 6.017820 9.468350 47 H 9.722257 8.513572 8.833295 10.767382 13.269050 48 H 7.862432 7.240236 6.401408 8.083133 11.894724 41 42 43 44 45 41 H 0.000000 42 H 6.243820 0.000000 43 H 10.483840 7.600756 0.000000 44 H 5.793997 4.164927 9.321547 0.000000 45 H 11.664737 9.217991 2.254587 10.136817 0.000000 46 H 8.489387 7.909562 4.778132 7.366772 4.288358 47 H 13.215239 11.089501 4.697714 11.287639 2.452657 48 H 10.532412 10.049717 6.327502 8.898170 4.950724 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747196 0.0627363 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4846386040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3346 3016. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3313 2885. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000432 -0.000002644 -0.000002174 2 9 0.000000262 -0.000001983 -0.000000492 3 9 -0.000000093 0.000001173 0.000000412 4 8 -0.000000176 0.000001077 0.000000430 5 7 0.000000091 -0.000001302 0.000003409 6 7 0.000000592 0.000000325 -0.000001426 7 7 -0.000000311 0.000000352 0.000002951 8 7 0.000000179 -0.000001046 0.000004490 9 7 -0.000000391 0.000002097 -0.000000656 10 6 -0.000000054 0.000000269 0.000000224 11 6 0.000000051 -0.000000415 -0.000001353 12 6 0.000000152 -0.000000926 0.000001270 13 6 -0.000000151 0.000000421 -0.000000300 14 6 0.000000032 0.000000785 -0.000002703 15 6 0.000000149 -0.000001455 -0.000000865 16 6 -0.000000351 -0.000000829 0.000000318 17 6 -0.000000284 0.000001716 0.000000642 18 6 -0.000000310 -0.000001520 -0.000001908 19 6 0.000000679 -0.000000418 0.000000413 20 6 -0.000000550 0.000001985 0.000000674 21 6 0.000000265 -0.000001952 0.000003577 22 6 0.000000674 -0.000002292 -0.000001472 23 6 -0.000000343 0.000001032 -0.000000263 24 6 0.000000354 -0.000000303 -0.000001216 25 6 -0.000000548 0.000001048 0.000004780 26 6 0.000000500 -0.000001151 -0.000001497 27 6 -0.000000216 0.000001160 -0.000001161 28 6 0.000000018 -0.000000757 -0.000000883 29 6 -0.000000436 0.000001638 -0.000000564 30 6 -0.000000212 0.000000999 -0.000001325 31 6 -0.000000179 0.000001527 -0.000000514 32 1 0.000000425 -0.000001069 -0.000001811 33 1 0.000000200 -0.000001252 0.000001299 34 1 0.000000369 -0.000002204 0.000000826 35 1 -0.000000264 0.000001831 -0.000002116 36 1 -0.000000101 0.000001428 -0.000002372 37 1 -0.000000072 0.000000683 -0.000003476 38 1 -0.000000323 0.000001348 0.000001744 39 1 -0.000000410 0.000002550 0.000000768 40 1 0.000000164 -0.000001327 -0.000000283 41 1 -0.000000676 0.000003067 0.000000734 42 1 0.000000396 -0.000002497 0.000003125 43 1 0.000000721 -0.000003258 -0.000002055 44 1 -0.000000327 0.000001082 0.000005335 45 1 0.000000473 -0.000002242 -0.000002058 46 1 -0.000000217 0.000001586 -0.000000522 47 1 0.000000338 -0.000001108 -0.000001638 48 1 -0.000000521 0.000002769 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005335 RMS 0.000001495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000603 RMS 0.000000118 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 4.14D-11 DEPred=-4.18D-11 R=-9.89D-01 Trust test=-9.89D-01 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.39172246D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53157 0.46843 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30143 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60852 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 -0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62596 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61532 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 -0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 -0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 -0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 -0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 -0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95760 -0.00000 -0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 -0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 0.00000 -0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 -0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 -0.00000 0.00000 1.85479 A18 1.91768 -0.00000 -0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 0.00000 0.00000 -0.00000 0.00000 1.89761 A25 1.94247 -0.00000 -0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 -0.00000 -0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 -0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 -0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11026 0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 -0.00000 -0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A40 2.04404 -0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 -0.00000 -0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 0.00000 0.00000 0.00000 0.00000 2.13087 A43 2.05873 -0.00000 -0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A46 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A47 2.20838 -0.00000 -0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 -0.00000 -0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 -0.00000 -0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A55 2.14383 0.00000 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0.00000 -0.00000 0.00000 0.00006 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13728 -0.00000 -0.00000 -0.00000 -0.00000 3.13728 D120 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.004850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743816 2.565064 2 9 0 -3.543920 -1.092399 1.743303 3 9 0 -7.012257 -1.094051 -1.394671 4 8 0 -0.864935 0.257846 -1.278696 5 7 0 -2.114351 2.041050 0.697288 6 7 0 1.541057 -1.028286 0.241957 7 7 0 -1.823955 2.732785 -0.429193 8 7 0 -3.466237 3.759421 0.714505 9 7 0 8.629820 0.991760 -1.645823 10 6 0 -1.554006 -0.222497 -0.148052 11 6 0 -0.891252 -1.574422 0.258625 12 6 0 -1.417114 0.803480 1.000084 13 6 0 -3.033841 -0.459023 -0.479766 14 6 0 -0.807061 -2.534081 -0.932215 15 6 0 0.474440 -1.399993 0.874066 16 6 0 -3.958615 -0.880211 0.471238 17 6 0 -3.520146 -0.263885 -1.771324 18 6 0 2.646802 -0.984808 1.067093 19 6 0 -5.295198 -1.101250 0.199436 20 6 0 -4.854827 -0.472599 -2.096987 21 6 0 -3.095997 2.667821 1.360360 22 6 0 2.403128 -1.339559 2.362627 23 6 0 -5.719284 -0.887643 -1.100525 24 6 0 3.942759 -0.568976 0.499843 25 6 0 -2.662318 3.750480 -0.374491 26 6 0 5.123736 -0.629077 1.248053 27 6 0 4.000777 -0.101274 -0.816963 28 6 0 6.329852 -0.228301 0.701874 29 6 0 5.202489 0.301143 -1.373912 30 6 0 6.374312 0.240218 -0.615022 31 6 0 7.622256 0.655926 -1.185746 32 1 0 -1.536905 -2.014342 1.022443 33 1 0 -0.359611 1.030088 1.143019 34 1 0 -1.830307 0.414693 1.928994 35 1 0 -0.148687 -2.126418 -1.698765 36 1 0 -1.794586 -2.698513 -1.367349 37 1 0 -0.410359 -3.498492 -0.607888 38 1 0 -1.055020 1.212129 -1.357841 39 1 0 -2.820806 0.053048 -2.534422 40 1 0 -5.976133 -1.427372 0.974969 41 1 0 -5.224457 -0.319172 -3.103426 42 1 0 -3.498477 2.302281 2.294202 43 1 0 3.089272 -1.380402 3.194720 44 1 0 -2.688814 4.508223 -1.144531 45 1 0 5.108266 -0.998520 2.266809 46 1 0 3.087395 -0.056855 -1.396435 47 1 0 7.239428 -0.279234 1.288899 48 1 0 5.237984 0.663899 -2.394651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417490 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623900 4.258238 6.295288 0.000000 5 N 5.099300 3.599488 6.180181 2.940301 0.000000 6 N 2.557119 5.302371 8.708735 3.123351 4.794806 7 N 5.967990 4.723351 6.518842 2.786879 1.353436 8 N 7.173849 4.960304 6.370171 4.795900 2.186479 9 N 9.346070 12.807412 15.782530 9.530151 11.046646 10 C 3.869293 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690878 2.944492 6.375038 2.407375 1.452379 13 C 5.021825 2.367145 4.131357 2.419989 2.912264 14 C 3.907880 4.089894 6.386862 2.813940 5.029524 15 C 1.747039 4.122790 7.828882 3.029313 4.309741 16 C 5.222602 1.354674 3.584979 3.732063 3.462106 17 C 6.261435 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228472 9.968432 4.402183 5.653419 19 C 6.520805 2.334647 2.342973 4.864077 4.498855 20 C 7.398281 4.104930 2.352436 4.137921 4.651518 21 C 5.973676 3.806117 6.089250 4.213102 1.340199 22 C 1.716439 5.984315 10.140367 5.146957 5.882983 23 C 7.482400 3.586292 1.341978 4.990851 4.980453 24 C 3.982001 7.607268 11.130017 5.192375 6.598470 25 C 7.103083 5.358707 6.590313 4.030715 2.090724 26 C 4.704289 8.694147 12.429100 6.560127 7.734521 27 C 4.972037 8.028682 11.072772 4.900747 6.654119 28 C 6.077263 9.966073 13.533548 7.478233 8.743829 29 C 6.288567 9.389284 12.294187 6.068326 7.800852 30 C 6.761108 10.281483 13.475473 7.269627 8.776250 31 C 8.190991 11.675592 14.740253 8.497030 10.013287 32 H 2.769561 2.323301 6.055482 3.302971 4.109181 33 H 3.307871 3.873643 7.430312 2.591604 2.073604 34 H 3.421668 2.289601 6.338428 3.353478 2.059810 35 H 4.373719 4.944151 6.947435 2.524715 5.193525 36 H 4.778756 3.913556 5.458859 3.100350 5.179617 37 H 3.806139 4.597454 7.070037 3.842746 5.940842 38 H 5.232127 4.595928 6.388153 0.976243 2.456186 39 H 6.478030 4.487078 4.492565 2.333285 3.859427 40 H 6.916149 2.572587 2.607653 5.834665 5.198117 41 H 8.356034 5.187761 2.591623 4.761095 5.448746 42 H 5.871194 3.439390 6.122867 4.886805 2.129362 43 H 2.452215 6.796233 11.098892 6.191208 6.709783 44 H 8.040894 6.359068 7.080974 4.627120 3.131971 45 H 4.434233 8.668517 12.661858 7.058909 7.991782 46 H 4.900545 7.409766 10.152771 3.966587 5.986906 47 H 6.776525 10.823507 14.525014 8.518316 9.655408 48 H 7.110702 9.865550 12.416069 6.217384 8.094039 6 7 8 9 10 6 N 0.000000 7 N 5.091111 0.000000 8 N 6.943950 2.249248 0.000000 9 N 7.608866 10.667369 12.631140 0.000000 10 C 3.221928 2.980874 4.500701 10.364750 0.000000 11 C 2.492925 4.460388 5.940392 10.043058 1.559592 12 C 3.561025 2.435276 3.608053 10.391205 1.545828 13 C 4.666331 3.413798 4.405510 11.811242 1.534891 14 C 3.026510 5.387670 7.027879 10.099283 2.552696 15 C 1.294373 4.905197 6.494147 8.864567 2.558478 16 C 5.506441 4.292003 4.672024 12.901740 2.568706 17 C 5.500308 3.695728 4.729613 12.215321 2.549987 18 C 1.380366 6.003919 7.746049 6.860265 4.438973 19 C 6.836777 5.210041 5.218862 14.201823 3.858688 20 C 6.832773 4.716165 5.267131 13.571425 3.841395 21 C 6.034426 2.196545 1.321286 12.220519 3.606519 22 C 2.310259 6.499729 7.947663 7.763660 4.817701 23 C 7.384754 5.360202 5.474099 14.481929 4.324253 24 C 2.458789 6.709675 8.583375 5.385937 5.545651 25 C 6.394136 1.319677 1.353617 11.693553 4.130881 26 C 3.742617 7.898461 9.660809 4.826412 6.834226 27 C 2.833881 6.489204 8.544394 4.828019 5.596227 28 C 4.876890 8.748252 10.576647 3.505721 7.929541 29 C 4.217166 7.495085 9.563890 3.506777 6.886738 30 C 5.069898 8.570823 10.535124 2.591270 7.955526 31 C 6.469612 9.701372 11.670361 1.157428 9.276434 32 H 3.324954 4.972410 6.095366 10.932455 2.140340 33 H 2.943018 2.741411 4.157405 9.412171 2.159262 34 H 4.036629 3.306757 3.916435 11.069171 2.190085 35 H 2.797774 5.294355 7.174477 9.316009 2.829231 36 H 4.062763 5.511805 6.988093 11.061822 2.770418 37 H 3.260703 6.392105 7.985263 10.147143 3.500217 38 H 3.783970 1.940630 4.073977 9.691626 1.941836 39 H 5.282368 3.550590 4.970846 11.523350 2.715781 40 H 7.563381 6.043109 5.768037 15.035112 4.718910 41 H 7.580674 5.294277 5.856864 13.992288 4.713363 42 H 6.379757 3.225871 2.149358 12.819393 4.014982 43 H 3.352576 7.361444 8.691602 7.730180 5.837370 44 H 7.104019 2.100444 2.149675 11.862895 4.965931 45 H 4.101937 8.321463 9.928230 5.627721 7.128789 46 H 2.453399 5.730533 7.872111 5.646261 4.809210 47 H 5.841969 9.704072 11.456524 3.487292 8.910249 48 H 4.845870 7.616712 9.747440 3.488952 7.208609 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077195 0.000000 15 C 1.508080 2.906742 3.876380 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825867 4.481564 17 C 3.570614 3.639054 1.393805 3.635757 4.923976 18 C 3.676832 4.440481 5.910916 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845308 5.816622 20 C 4.740553 4.799802 2.435483 4.689436 6.171571 21 C 4.906255 2.534603 3.628646 6.128206 5.434299 22 C 3.915983 4.587307 6.197997 4.752702 2.437069 23 C 5.062494 5.077512 2.789383 5.183534 6.521022 24 C 4.943356 5.555368 7.045898 5.336031 3.586066 25 C 5.647308 3.482068 4.227177 6.576378 6.158369 26 C 6.168689 6.700479 8.340284 6.599770 4.727593 27 C 5.221016 5.785653 7.051776 5.389541 4.120838 28 C 7.358863 7.821060 9.440777 7.676093 5.973974 29 C 6.581535 7.050343 8.319524 6.659451 5.504700 30 C 7.539536 7.976976 9.435072 7.705159 6.302077 31 C 8.918547 9.301066 10.737501 9.016308 7.717572 32 H 1.092618 2.820456 2.629917 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148507 2.583267 34 H 2.761979 1.088466 2.830900 4.234243 3.117341 35 H 2.165059 4.180550 3.548279 1.089608 2.745076 36 H 2.173335 4.243958 2.709035 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717122 38 H 3.225623 2.420313 2.734867 3.778456 3.760829 39 H 3.764697 3.876368 2.128195 3.649037 4.958604 40 H 5.137196 5.075627 3.422139 5.619738 6.451420 41 H 5.626340 5.709203 3.420811 5.397534 7.033210 42 H 5.096079 2.872842 3.941520 6.406550 5.613171 43 H 4.950037 5.467475 7.200229 5.791717 3.496165 44 H 6.496048 4.465614 5.023394 7.292470 6.999137 45 H 6.352848 6.887117 8.609799 6.898029 4.855230 46 H 4.568574 5.174367 6.202544 4.638851 3.713048 47 H 8.297406 8.728769 10.425956 8.646599 6.869735 48 H 7.043969 7.472218 8.564510 6.993452 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633062 6.826975 0.000000 19 C 1.381734 2.781346 7.990103 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758082 4.310712 6.812300 4.515543 4.990888 22 C 6.652828 7.302862 1.365150 8.000025 8.562575 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907553 7.806807 1.474515 9.258154 9.173349 25 C 4.882514 4.336143 7.258641 5.549841 5.060483 26 C 9.118969 9.163334 2.508883 10.482210 10.525469 27 C 8.100502 7.582977 2.482650 9.404689 8.955338 28 C 10.311679 10.155808 3.777638 11.668602 11.532144 29 C 9.419448 8.749946 3.760813 10.707173 10.112918 30 C 10.450105 9.974541 4.269020 11.774564 11.348916 31 C 11.799232 11.195628 5.702845 13.109806 12.561112 32 H 2.730340 3.847399 4.308751 3.954218 4.807953 33 H 4.129572 4.489626 3.619957 5.458294 5.741313 34 H 2.886438 4.124121 4.769274 4.158717 5.113075 35 H 4.558234 3.852406 4.094876 5.580386 5.004143 36 H 3.371890 3.011340 5.346889 4.154557 3.853847 37 H 4.539826 4.635412 4.297721 5.500926 5.579134 38 H 4.019239 2.902832 4.940680 5.075032 4.221751 39 H 3.346577 1.082517 6.628936 3.863807 2.145902 40 H 2.150235 3.863638 8.634776 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696374 4.807720 7.076384 4.381812 5.368630 43 H 7.572334 8.342218 2.208862 8.907805 9.588273 44 H 5.767003 4.884362 7.970788 6.329745 5.514288 45 H 9.243722 9.554878 2.738304 10.607386 10.889560 46 H 7.335692 6.621405 2.669118 8.596827 7.983890 47 H 11.243928 11.186315 4.651801 12.608707 12.560757 48 H 9.755769 8.829166 4.627757 10.990586 10.160958 21 22 23 24 25 21 C 0.000000 22 C 6.877791 0.000000 23 C 5.057559 8.841449 0.000000 24 C 7.794962 2.536578 9.798868 0.000000 25 C 2.090439 7.684988 5.602174 7.940353 0.000000 26 C 8.856983 3.024693 11.097466 1.399334 9.079416 27 C 7.922930 3.767708 9.755941 1.398602 7.708996 28 C 9.882700 4.405924 12.201027 2.419729 9.891834 29 C 9.052197 4.948742 10.989680 2.419708 8.645921 30 C 9.974073 5.208877 12.155774 2.794668 9.697447 31 C 11.198720 6.619080 13.430806 4.228510 10.770648 32 H 4.946473 4.216074 4.823768 5.691126 6.037478 33 H 3.196438 3.838671 6.118601 4.634768 3.873736 34 H 2.646111 4.602977 5.098843 6.028131 4.138328 35 H 6.405436 4.860640 5.737944 4.898922 6.527632 36 H 6.158863 5.777567 4.330554 6.398317 6.582418 37 H 7.007857 4.626085 5.936658 5.362721 7.594300 38 H 3.697735 5.684345 5.121583 5.621487 3.161267 39 H 4.699158 7.294513 3.367809 7.439051 4.285023 40 H 5.021386 8.493840 2.159851 9.967297 6.293852 41 H 5.777356 9.439225 2.140006 9.853112 5.529350 42 H 1.080589 6.935173 5.160598 8.175319 3.149344 43 H 7.616465 1.079278 9.812370 2.940955 8.493880 44 H 3.134861 8.510263 6.188784 8.512325 1.080665 45 H 9.031812 2.728234 11.339624 2.159880 9.482164 46 H 7.297816 4.030397 8.850727 2.142379 6.971325 47 H 10.747616 5.066259 13.191199 3.402144 10.818966 48 H 9.357941 5.889138 11.141983 3.402306 8.719106 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806908 6.140779 8.073325 7.518205 8.387591 33 H 5.729830 4.912687 6.821075 6.148436 7.004307 34 H 7.064831 6.465913 8.276923 7.770604 8.591753 35 H 6.222879 4.700728 7.165012 5.885038 7.023175 36 H 7.680239 6.374544 8.740145 7.612952 8.713956 37 H 6.504173 5.571618 7.605267 6.821150 7.746598 38 H 6.953973 5.251539 7.800872 6.323493 7.529367 39 H 8.825426 7.036155 9.710165 8.110585 9.395175 40 H 11.131888 10.222930 12.367280 11.552774 12.563535 41 H 11.230161 9.506858 12.165140 10.587597 11.875880 42 H 9.166779 8.467304 10.273043 9.652276 10.497031 43 H 2.914283 4.308203 4.247703 5.307135 5.285077 44 H 9.651541 8.130522 10.352787 8.945658 10.031774 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323061 3.266360 0.000000 34 H 9.955438 2.609239 1.777474 0.000000 35 H 8.269957 3.056907 4.252500 4.737692 0.000000 36 H 9.998108 2.499118 4.718428 4.534225 1.773728 37 H 9.061789 2.475840 4.855542 4.874939 1.772307 38 H 8.696786 4.038325 2.602121 3.469907 3.476142 39 H 10.547034 4.309731 4.531629 4.586279 3.548043 40 H 13.925696 4.478117 6.132917 4.635865 6.449546 41 H 13.025604 5.787438 6.596933 6.114251 5.568002 42 H 11.768230 4.909009 3.577175 2.545420 6.839464 43 H 6.624429 5.149969 4.681317 5.387641 5.914991 44 H 11.007273 6.968968 4.770272 5.190431 7.125860 45 H 4.580118 6.836566 5.939346 7.089081 6.680830 46 H 4.595369 5.573766 4.417253 5.955218 3.853144 47 H 2.673005 8.950174 7.712393 9.118736 8.180616 48 H 2.673250 8.046653 6.631914 8.289556 6.106256 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979970 4.813311 0.000000 39 H 3.160106 4.704808 2.417811 0.000000 40 H 4.958587 6.145959 6.051968 4.946065 0.000000 41 H 4.520978 6.285803 4.772437 2.497970 4.292602 42 H 6.427919 7.183841 4.527288 5.369721 4.667919 43 H 6.811898 5.585119 6.679983 8.355050 9.333331 44 H 7.265420 8.341872 3.684972 4.668811 7.108448 45 H 7.984137 6.705891 7.484059 9.328868 11.167661 46 H 5.550940 4.970005 4.332598 6.017801 9.468337 47 H 9.722242 8.513558 8.833304 10.767381 13.269055 48 H 7.862456 7.240290 6.401362 8.083116 11.894712 41 42 43 44 45 41 H 0.000000 42 H 6.243830 0.000000 43 H 10.483842 7.600758 0.000000 44 H 5.794005 4.164927 9.321549 0.000000 45 H 11.664738 9.218029 2.254593 10.136859 0.000000 46 H 8.489376 7.909491 4.778126 7.366681 4.288358 47 H 13.215240 11.089521 4.697715 11.287662 2.452658 48 H 10.532401 10.049647 6.327495 8.898076 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747192 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4848681380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2995. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1626 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3151 2904. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000715 -0.000002750 -0.000001837 2 9 0.000000377 -0.000002013 -0.000000405 3 9 -0.000000306 0.000001178 0.000000288 4 8 -0.000000256 0.000001259 0.000000533 5 7 -0.000000089 -0.000000788 0.000002774 6 7 0.000000437 -0.000000184 -0.000001506 7 7 -0.000000132 0.000000735 0.000003012 8 7 0.000000021 -0.000001099 0.000004909 9 7 -0.000000342 0.000002076 -0.000000563 10 6 -0.000000165 0.000000005 0.000000113 11 6 -0.000000056 -0.000000283 -0.000001550 12 6 0.000000270 -0.000001407 0.000001217 13 6 -0.000000148 0.000000335 0.000000359 14 6 -0.000000095 0.000000945 -0.000002453 15 6 0.000000006 -0.000000950 -0.000001301 16 6 0.000000149 -0.000000638 -0.000000217 17 6 -0.000000183 0.000001736 0.000000664 18 6 0.000000274 -0.000001065 -0.000001289 19 6 0.000000177 -0.000000427 -0.000000036 20 6 -0.000000474 0.000002020 0.000000464 21 6 -0.000000108 -0.000001412 0.000003765 22 6 0.000000483 -0.000002404 -0.000001903 23 6 -0.000000137 0.000000874 0.000000489 24 6 0.000000160 -0.000000418 -0.000001218 25 6 -0.000000037 0.000000033 0.000004554 26 6 0.000000178 -0.000001139 -0.000001654 27 6 -0.000000191 0.000000968 -0.000000708 28 6 0.000000104 -0.000000502 -0.000001408 29 6 -0.000000194 0.000001653 -0.000000650 30 6 -0.000000106 0.000000890 -0.000000912 31 6 -0.000000308 0.000001543 -0.000000715 32 1 0.000000314 -0.000001194 -0.000001721 33 1 0.000000256 -0.000001204 0.000001285 34 1 0.000000347 -0.000002152 0.000000922 35 1 -0.000000245 0.000001784 -0.000002141 36 1 -0.000000137 0.000001369 -0.000002408 37 1 0.000000034 0.000000594 -0.000003542 38 1 -0.000000312 0.000001461 0.000001605 39 1 -0.000000498 0.000002588 0.000000669 40 1 0.000000253 -0.000001301 -0.000000270 41 1 -0.000000617 0.000003088 0.000000745 42 1 0.000000399 -0.000002599 0.000003157 43 1 0.000000622 -0.000003293 -0.000002066 44 1 -0.000000410 0.000001070 0.000005458 45 1 0.000000488 -0.000002182 -0.000001991 46 1 -0.000000293 0.000001559 -0.000000623 47 1 0.000000268 -0.000001060 -0.000001631 48 1 -0.000000495 0.000002701 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005458 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000070 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -2.59D-11 DEPred=-3.00D-11 R= 8.63D-01 Trust test= 8.63D-01 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-8.11238334D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45204 0.54796 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 0.00000 -0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R15 2.18722 0.00000 -0.00000 0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.071277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747301 -1.743813 2.565060 2 9 0 -3.543918 -1.092404 1.743300 3 9 0 -7.012257 -1.094049 -1.394672 4 8 0 -0.864936 0.257854 -1.278695 5 7 0 -2.114355 2.041049 0.697296 6 7 0 1.541060 -1.028285 0.241954 7 7 0 -1.823960 2.732789 -0.429183 8 7 0 -3.466247 3.759415 0.714518 9 7 0 8.629827 0.991745 -1.645825 10 6 0 -1.554006 -0.222494 -0.148052 11 6 0 -0.891251 -1.574420 0.258620 12 6 0 -1.417115 0.803480 1.000087 13 6 0 -3.033841 -0.459020 -0.479766 14 6 0 -0.807059 -2.534075 -0.932223 15 6 0 0.474441 -1.399991 0.874061 16 6 0 -3.958614 -0.880213 0.471236 17 6 0 -3.520147 -0.263878 -1.771323 18 6 0 2.646803 -0.984806 1.067092 19 6 0 -5.295197 -1.101253 0.199434 20 6 0 -4.854828 -0.472593 -2.096987 21 6 0 -3.096004 2.667813 1.360368 22 6 0 2.403127 -1.339556 2.362625 23 6 0 -5.719284 -0.887641 -1.100525 24 6 0 3.942761 -0.568977 0.499842 25 6 0 -2.662326 3.750481 -0.374477 26 6 0 5.123732 -0.629049 1.248063 27 6 0 4.000786 -0.101305 -0.816974 28 6 0 6.329850 -0.228277 0.701883 29 6 0 5.202499 0.301107 -1.373924 30 6 0 6.374317 0.240210 -0.615024 31 6 0 7.622262 0.655914 -1.185748 32 1 0 -1.536903 -2.014343 1.022436 33 1 0 -0.359613 1.030089 1.143022 34 1 0 -1.830307 0.414688 1.928996 35 1 0 -0.148685 -2.126408 -1.698773 36 1 0 -1.794583 -2.698506 -1.367358 37 1 0 -0.410355 -3.498486 -0.607900 38 1 0 -1.055022 1.212137 -1.357836 39 1 0 -2.820807 0.053058 -2.534421 40 1 0 -5.976131 -1.427378 0.974967 41 1 0 -5.224459 -0.319162 -3.103425 42 1 0 -3.498485 2.302269 2.294209 43 1 0 3.089270 -1.380399 3.194719 44 1 0 -2.688824 4.508227 -1.144514 45 1 0 5.108258 -0.998465 2.266828 46 1 0 3.087408 -0.056908 -1.396455 47 1 0 7.239422 -0.279188 1.288918 48 1 0 5.238000 0.663838 -2.394672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417486 0.000000 3 F 8.735698 4.677205 0.000000 4 O 4.623898 4.258238 6.295288 0.000000 5 N 5.099294 3.599487 6.180179 2.940301 0.000000 6 N 2.557119 5.302372 8.708737 3.123354 4.794810 7 N 5.967985 4.723351 6.518841 2.786880 1.353436 8 N 7.173843 4.960300 6.370164 4.795899 2.186479 9 N 9.346070 12.807416 15.782535 9.530158 11.046660 10 C 3.869290 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077865 6.358526 2.391914 3.841879 12 C 3.690873 2.944492 6.375037 2.407375 1.452379 13 C 5.021823 2.367145 4.131357 2.419989 2.912263 14 C 3.907882 4.089894 6.386863 2.813940 5.029524 15 C 1.747039 4.122789 7.828882 3.029314 4.309741 16 C 5.222599 1.354674 3.584979 3.732063 3.462104 17 C 6.261433 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228471 9.968433 4.402185 5.653421 19 C 6.520802 2.334647 2.342973 4.864077 4.498853 20 C 7.398279 4.104930 2.352436 4.137921 4.651516 21 C 5.973670 3.806114 6.089244 4.213101 1.340199 22 C 1.716439 5.984312 10.140365 5.146957 5.882980 23 C 7.482398 3.586292 1.341979 4.990851 4.980452 24 C 3.982001 7.607268 11.130019 5.192379 6.598476 25 C 7.103077 5.358705 6.590309 4.030715 2.090724 26 C 4.704288 8.694143 12.429100 6.560126 7.734512 27 C 4.972037 8.028688 11.072778 4.900759 6.654145 28 C 6.077263 9.966070 13.533549 7.478233 8.743824 29 C 6.288568 9.389290 12.294192 6.068337 7.800879 30 C 6.761108 10.281485 13.475476 7.269632 8.776261 31 C 8.190991 11.675595 14.740257 8.497036 10.013300 32 H 2.769561 2.323300 6.055481 3.302971 4.109181 33 H 3.307866 3.873643 7.430312 2.591604 2.073604 34 H 3.421661 2.289601 6.338428 3.353478 2.059810 35 H 4.373722 4.944151 6.947436 2.524715 5.193525 36 H 4.778758 3.913556 5.458860 3.100350 5.179617 37 H 3.806143 4.597454 7.070038 3.842746 5.940842 38 H 5.232124 4.595928 6.388153 0.976243 2.456186 39 H 6.478029 4.487078 4.492565 2.333285 3.859427 40 H 6.916146 2.572587 2.607653 5.834664 5.198115 41 H 8.356032 5.187761 2.591623 4.761095 5.448745 42 H 5.871187 3.439385 6.122860 4.886804 2.129362 43 H 2.452214 6.796230 11.098890 6.191208 6.709780 44 H 8.040889 6.359066 7.080971 4.627120 3.131971 45 H 4.434233 8.668509 12.661856 7.058904 7.991759 46 H 4.900546 7.409777 10.152778 3.966607 5.986949 47 H 6.776525 10.823502 14.525013 8.518314 9.655395 48 H 7.110703 9.865560 12.416077 6.217399 8.094078 6 7 8 9 10 6 N 0.000000 7 N 5.091116 0.000000 8 N 6.943955 2.249249 0.000000 9 N 7.608866 10.667385 12.631161 0.000000 10 C 3.221930 2.980874 4.500700 10.364755 0.000000 11 C 2.492925 4.460389 5.940391 10.043058 1.559592 12 C 3.561028 2.435276 3.608053 10.391214 1.545828 13 C 4.666333 3.413799 4.405507 11.811247 1.534891 14 C 3.026509 5.387671 7.027877 10.099279 2.552696 15 C 1.294373 4.905198 6.494147 8.864567 2.558478 16 C 5.506442 4.292003 4.672019 12.901744 2.568706 17 C 5.500311 3.695728 4.729609 12.215327 2.549987 18 C 1.380366 6.003921 7.746052 6.860265 4.438974 19 C 6.836778 5.210041 5.218857 14.201827 3.858688 20 C 6.832775 4.716164 5.267125 13.571431 3.841395 21 C 6.034431 2.196546 1.321286 12.220537 3.606518 22 C 2.310259 6.499727 7.947661 7.763660 4.817700 23 C 7.384756 5.360202 5.474092 14.481934 4.324253 24 C 2.458789 6.709681 8.583383 5.385937 5.545653 25 C 6.394141 1.319677 1.353617 11.693574 4.130881 26 C 3.742618 7.898452 9.660799 4.826412 6.834224 27 C 2.833880 6.489233 8.544426 4.828019 5.596237 28 C 4.876891 8.748248 10.576643 3.505721 7.929541 29 C 4.217165 7.495115 9.563924 3.506777 6.886747 30 C 5.069898 8.570836 10.535140 2.591270 7.955530 31 C 6.469612 9.701387 11.670380 1.157428 9.276439 32 H 3.324954 4.972410 6.095364 10.932455 2.140340 33 H 2.943022 2.741411 4.157405 9.412181 2.159262 34 H 4.036631 3.306757 3.916435 11.069179 2.190085 35 H 2.797773 5.294356 7.174476 9.316005 2.829231 36 H 4.062762 5.511806 6.988091 11.061818 2.770418 37 H 3.260700 6.392105 7.985261 10.147135 3.500217 38 H 3.783973 1.940630 4.073977 9.691636 1.941836 39 H 5.282371 3.550590 4.970843 11.523357 2.715782 40 H 7.563381 6.043108 5.768031 15.035116 4.718909 41 H 7.580676 5.294277 5.856858 13.992294 4.713363 42 H 6.379761 3.225871 2.149358 12.819410 4.014980 43 H 3.352576 7.361441 8.691599 7.730181 5.837369 44 H 7.104025 2.100444 2.149675 11.862918 4.965931 45 H 4.101940 8.321441 9.928204 5.627720 7.128783 46 H 2.453396 5.730581 7.872161 5.646261 4.809226 47 H 5.841970 9.704059 11.456509 3.487292 8.910245 48 H 4.845868 7.616756 9.747490 3.488952 7.208622 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077195 0.000000 15 C 1.508080 2.906742 3.876380 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825867 4.481563 17 C 3.570614 3.639054 1.393805 3.635757 4.923977 18 C 3.676832 4.440482 5.910917 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845308 5.816622 20 C 4.740553 4.799802 2.435483 4.689437 6.171572 21 C 4.906254 2.534603 3.628643 6.128204 5.434299 22 C 3.915983 4.587304 6.197996 4.752704 2.437069 23 C 5.062494 5.077511 2.789383 5.183534 6.521022 24 C 4.943357 5.555372 7.045900 5.336029 3.586067 25 C 5.647308 3.482067 4.227175 6.576377 6.158370 26 C 6.168691 6.700471 8.340283 6.599777 4.727594 27 C 5.221015 5.785672 7.051784 5.389529 4.120837 28 C 7.358864 7.821056 9.440776 7.676098 5.973975 29 C 6.581534 7.050361 8.319532 6.659440 5.504699 30 C 7.539536 7.976983 9.435076 7.705156 6.302077 31 C 8.918547 9.301074 10.737506 9.016305 7.717572 32 H 1.092618 2.820456 2.629917 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148507 2.583268 34 H 2.761979 1.088466 2.830900 4.234243 3.117340 35 H 2.165059 4.180550 3.548279 1.089608 2.745076 36 H 2.173335 4.243958 2.709036 1.091597 3.443628 37 H 2.164289 4.701712 4.017144 1.092084 2.717122 38 H 3.225623 2.420312 2.734867 3.778456 3.760829 39 H 3.764698 3.876368 2.128195 3.649038 4.958605 40 H 5.137196 5.075627 3.422139 5.619738 6.451419 41 H 5.626341 5.709203 3.420811 5.397535 7.033210 42 H 5.096077 2.872842 3.941516 6.406548 5.613171 43 H 4.950037 5.467471 7.200227 5.791718 3.496165 44 H 6.496048 4.465614 5.023392 7.292470 6.999138 45 H 6.352852 6.887099 8.609794 6.898043 4.855233 46 H 4.568571 5.174399 6.202556 4.638829 3.713047 47 H 8.297408 8.728758 10.425954 8.646608 6.869736 48 H 7.043967 7.472244 8.564522 6.993435 6.134778 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633062 6.826977 0.000000 19 C 1.381734 2.781346 7.990103 0.000000 20 C 2.750477 1.389601 8.157709 2.421299 0.000000 21 C 3.758077 4.310708 6.812303 4.515537 4.990884 22 C 6.652826 7.302862 1.365149 8.000023 8.562574 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907554 7.806810 1.474515 9.258155 9.173352 25 C 4.882512 4.336140 7.258644 5.549838 5.060480 26 C 9.118967 9.163334 2.508883 10.482208 10.525469 27 C 8.100508 7.582984 2.482650 9.404695 8.955344 28 C 10.311678 10.155810 3.777638 11.668602 11.532146 29 C 9.419455 8.749954 3.760813 10.707180 10.112925 30 C 10.450108 9.974545 4.269021 11.774567 11.348920 31 C 11.799236 11.195633 5.702845 13.109810 12.561117 32 H 2.730339 3.847398 4.308751 3.954218 4.807953 33 H 4.129571 4.489626 3.619958 5.458294 5.741313 34 H 2.886438 4.124121 4.769274 4.158717 5.113075 35 H 4.558234 3.852407 4.094877 5.580387 5.004144 36 H 3.371891 3.011341 5.346889 4.154558 3.853848 37 H 4.539827 4.635413 4.297720 5.500927 5.579135 38 H 4.019239 2.902832 4.940682 5.075032 4.221751 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634775 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696369 4.807716 7.076386 4.381805 5.368624 43 H 7.572332 8.342217 2.208862 8.907802 9.588272 44 H 5.767001 4.884360 7.970792 6.329742 5.514285 45 H 9.243716 9.554876 2.738305 10.607382 10.889559 46 H 7.335702 6.621416 2.669118 8.596836 7.983899 47 H 11.243924 11.186315 4.651801 12.608705 12.560757 48 H 9.755779 8.829177 4.627757 10.990594 10.160967 21 22 23 24 25 21 C 0.000000 22 C 6.877788 0.000000 23 C 5.057554 8.841448 0.000000 24 C 7.794969 2.536578 9.798870 0.000000 25 C 2.090439 7.684986 5.602170 7.940361 0.000000 26 C 8.856974 3.024692 11.097466 1.399334 9.079407 27 C 7.922959 3.767709 9.755946 1.398602 7.709029 28 C 9.882696 4.405923 12.201028 2.419729 9.891830 29 C 9.052227 4.948744 10.989687 2.419708 8.645956 30 C 9.974087 5.208877 12.155778 2.794668 9.697462 31 C 11.198736 6.619081 13.430811 4.228510 10.770667 32 H 4.946472 4.216074 4.823767 5.691125 6.037478 33 H 3.196439 3.838668 6.118600 4.634772 3.873736 34 H 2.646111 4.602973 5.098843 6.028133 4.138328 35 H 6.405435 4.860642 5.737945 4.898922 6.527632 36 H 6.158861 5.777568 4.330555 6.398317 6.582418 37 H 7.007856 4.626087 5.936659 5.362718 7.594299 38 H 3.697734 5.684343 5.121583 5.621492 3.161268 39 H 4.699155 7.294513 3.367809 7.439055 4.285021 40 H 5.021380 8.493837 2.159851 9.967298 6.293849 41 H 5.777352 9.439225 2.140006 9.853115 5.529347 42 H 1.080589 6.935170 5.160591 8.175325 3.149344 43 H 7.616461 1.079278 9.812368 2.940955 8.493877 44 H 3.134861 8.510261 6.188781 8.512334 1.080665 45 H 9.031787 2.728233 11.339621 2.159880 9.482139 46 H 7.297861 4.030399 8.850735 2.142379 6.971376 47 H 10.747602 5.066259 13.191198 3.402144 10.818952 48 H 9.357984 5.889140 11.141991 3.402306 8.719157 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806909 6.140777 8.073326 7.518204 8.387591 33 H 5.729821 4.912710 6.821070 6.148457 7.004316 34 H 7.064822 6.465929 8.276918 7.770620 8.591759 35 H 6.222886 4.700715 7.165017 5.885026 7.023172 36 H 7.680245 6.374534 8.740149 7.612942 8.713954 37 H 6.504183 5.571599 7.605273 6.821132 7.746591 38 H 6.953969 5.251558 7.800870 6.323512 7.529375 39 H 8.825427 7.036163 9.710167 8.110593 9.395181 40 H 11.131886 10.222935 12.367279 11.552780 12.563538 41 H 11.230162 9.506864 12.165142 10.587604 11.875885 42 H 9.166770 8.467331 10.273039 9.652304 10.497044 43 H 2.914281 4.308205 4.247702 5.307137 5.285078 44 H 9.651532 8.130557 10.352784 8.945695 10.031792 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323070 3.266361 0.000000 34 H 9.955444 2.609239 1.777474 0.000000 35 H 8.269954 3.056907 4.252501 4.737692 0.000000 36 H 9.998104 2.499118 4.718428 4.534225 1.773728 37 H 9.061782 2.475840 4.855542 4.874939 1.772307 38 H 8.696796 4.038325 2.602120 3.469907 3.476142 39 H 10.547040 4.309732 4.531628 4.586279 3.548044 40 H 13.925699 4.478116 6.132917 4.635864 6.449546 41 H 13.025609 5.787437 6.596933 6.114251 5.568004 42 H 11.768245 4.909006 3.577176 2.545419 6.839462 43 H 6.624431 5.149968 4.681314 5.387636 5.914993 44 H 11.007294 6.968967 4.770272 5.190431 7.125861 45 H 4.580117 6.836569 5.939325 7.089062 6.680845 46 H 4.595369 5.573763 4.417291 5.955245 3.853119 47 H 2.673005 8.950176 7.712380 9.118724 8.180626 48 H 2.673250 8.046650 6.631944 8.289579 6.106237 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979971 4.813311 0.000000 39 H 3.160107 4.704809 2.417811 0.000000 40 H 4.958588 6.145959 6.051968 4.946065 0.000000 41 H 4.520979 6.285805 4.772438 2.497970 4.292602 42 H 6.427916 7.183838 4.527287 5.369717 4.667912 43 H 6.811899 5.585121 6.679982 8.355050 9.333327 44 H 7.265420 8.341872 3.684973 4.668810 7.108445 45 H 7.984151 6.705912 7.484048 9.328868 11.167656 46 H 5.550921 4.969973 4.332631 6.017812 9.468346 47 H 9.722250 8.513571 8.833298 10.767382 13.269052 48 H 7.862440 7.240263 6.401389 8.083128 11.894721 41 42 43 44 45 41 H 0.000000 42 H 6.243824 0.000000 43 H 10.483841 7.600755 0.000000 44 H 5.794002 4.164927 9.321547 0.000000 45 H 11.664738 9.218005 2.254588 10.136834 0.000000 46 H 8.489385 7.909532 4.778129 7.366735 4.288358 47 H 13.215241 11.089507 4.697713 11.287648 2.452658 48 H 10.532410 10.049687 6.327498 8.898132 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747195 0.0627364 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4847678108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2477 661. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2318 1694. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002719 -0.000002025 2 9 0.000000377 -0.000002006 -0.000000366 3 9 -0.000000232 0.000001186 0.000000330 4 8 -0.000000309 0.000001330 0.000000539 5 7 -0.000000031 -0.000000909 0.000002785 6 7 0.000000005 -0.000000285 -0.000001248 7 7 -0.000000201 0.000000230 0.000003498 8 7 -0.000000027 -0.000000827 0.000004805 9 7 -0.000000439 0.000002073 -0.000000530 10 6 0.000000038 0.000000085 0.000000221 11 6 0.000000187 -0.000000328 -0.000001354 12 6 0.000000147 -0.000001043 0.000001195 13 6 -0.000000069 0.000000380 0.000000131 14 6 -0.000000064 0.000000949 -0.000002448 15 6 0.000000219 -0.000000908 -0.000001472 16 6 0.000000126 -0.000000709 0.000000013 17 6 -0.000000344 0.000001725 0.000000510 18 6 0.000000216 -0.000001017 -0.000001594 19 6 0.000000068 -0.000000437 -0.000000012 20 6 -0.000000410 0.000001999 0.000000566 21 6 0.000000404 -0.000001696 0.000003392 22 6 0.000000536 -0.000002453 -0.000001736 23 6 -0.000000172 0.000000934 0.000000213 24 6 0.000000152 -0.000000389 -0.000001333 25 6 -0.000000314 0.000000368 0.000004575 26 6 0.000000290 -0.000001207 -0.000001622 27 6 -0.000000170 0.000001065 -0.000000766 28 6 0.000000159 -0.000000599 -0.000001368 29 6 -0.000000358 0.000001725 -0.000000607 30 6 -0.000000218 0.000000873 -0.000000884 31 6 -0.000000063 0.000001600 -0.000000802 32 1 0.000000296 -0.000001188 -0.000001756 33 1 0.000000157 -0.000001266 0.000001270 34 1 0.000000377 -0.000002145 0.000000876 35 1 -0.000000260 0.000001773 -0.000002135 36 1 -0.000000168 0.000001358 -0.000002435 37 1 0.000000018 0.000000609 -0.000003558 38 1 -0.000000284 0.000001354 0.000001567 39 1 -0.000000503 0.000002553 0.000000720 40 1 0.000000241 -0.000001295 -0.000000241 41 1 -0.000000595 0.000003064 0.000000807 42 1 0.000000348 -0.000002599 0.000003253 43 1 0.000000729 -0.000003300 -0.000001953 44 1 -0.000000412 0.000001107 0.000005410 45 1 0.000000501 -0.000002316 -0.000001999 46 1 -0.000000279 0.000001657 -0.000000547 47 1 0.000000294 -0.000001169 -0.000001676 48 1 -0.000000499 0.000002817 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005410 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000103 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 4.59D-11 DEPred=-2.07D-11 R=-2.22D+00 Trust test=-2.22D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.25880197D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29693 0.70307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 0.00000 2.06282 R28 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 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0.00000 0.00000 -0.73142 D7 1.38944 0.00000 -0.00000 0.00000 0.00000 1.38945 D8 3.11485 -0.00000 0.00000 -0.00000 0.00000 3.11485 D9 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D10 -0.98063 0.00000 0.00000 -0.00000 -0.00000 -0.98063 D11 1.10873 -0.00000 0.00000 -0.00000 -0.00000 1.10873 D12 -3.11479 0.00000 0.00000 -0.00000 -0.00000 -3.11479 D13 2.12782 0.00000 0.00000 -0.00000 0.00000 2.12782 D14 -2.06600 -0.00000 0.00000 -0.00000 0.00000 -2.06600 D15 -0.00634 0.00000 0.00000 -0.00000 0.00000 -0.00634 D16 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D17 -3.14064 -0.00000 0.00000 -0.00000 0.00000 -3.14064 D18 -3.11583 0.00000 -0.00000 0.00000 -0.00000 -3.11583 D19 0.03123 0.00000 -0.00000 0.00000 -0.00000 0.03123 D20 -0.00661 0.00000 0.00000 -0.00000 -0.00000 -0.00661 D21 -3.12022 0.00000 0.00000 -0.00000 0.00000 -3.12022 D22 0.00308 0.00000 -0.00000 0.00000 0.00000 0.00308 D23 -3.13379 -0.00000 0.00000 0.00000 0.00000 -3.13379 D24 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D25 -3.14038 0.00000 0.00000 -0.00000 0.00000 -3.14038 D26 0.00675 0.00000 -0.00000 0.00000 -0.00000 0.00675 D27 -3.14058 0.00000 -0.00000 0.00000 0.00000 -3.14058 D28 -0.00711 -0.00000 -0.00000 -0.00000 -0.00000 -0.00711 D29 3.13783 -0.00000 -0.00000 0.00000 0.00000 3.13783 D30 -0.91078 0.00000 -0.00000 0.00000 0.00000 -0.91078 D31 1.25730 -0.00000 -0.00000 0.00000 0.00000 1.25731 D32 -2.97768 0.00000 -0.00000 0.00000 0.00000 -2.97768 D33 -2.98017 0.00000 -0.00000 0.00000 0.00000 -2.98016 D34 -0.81208 -0.00000 -0.00000 0.00000 0.00000 -0.81208 D35 1.23612 0.00000 -0.00000 0.00000 0.00000 1.23613 D36 1.18263 0.00000 -0.00000 0.00000 0.00000 1.18263 D37 -2.93247 -0.00000 -0.00000 0.00000 0.00000 -2.93247 D38 -0.88427 0.00000 -0.00000 0.00000 0.00000 -0.88427 D39 1.16944 -0.00000 -0.00000 0.00000 -0.00000 1.16944 D40 -0.91659 0.00000 -0.00000 0.00000 -0.00000 -0.91659 D41 -3.01852 -0.00000 -0.00000 -0.00000 -0.00000 -3.01852 D42 -3.06351 -0.00000 -0.00000 0.00000 -0.00000 -3.06351 D43 1.13364 0.00000 -0.00000 0.00000 -0.00000 1.13364 D44 -0.96829 -0.00000 -0.00000 -0.00000 -0.00000 -0.96829 D45 -0.95309 -0.00000 -0.00000 0.00000 -0.00000 -0.95309 D46 -3.03912 0.00000 -0.00000 0.00000 -0.00000 -3.03912 D47 1.14213 -0.00000 -0.00000 -0.00000 -0.00000 1.14213 D48 -3.09324 0.00000 -0.00000 -0.00000 -0.00000 -3.09324 D49 0.05333 0.00000 0.00000 -0.00000 -0.00000 0.05333 D50 1.13171 0.00000 0.00000 -0.00000 -0.00000 1.13171 D51 -2.00490 0.00000 0.00000 -0.00000 -0.00000 -2.00490 D52 -0.98601 -0.00000 0.00000 -0.00000 -0.00000 -0.98601 D53 2.16056 -0.00000 0.00000 -0.00000 -0.00000 2.16056 D54 1.12514 0.00000 -0.00000 -0.00000 -0.00000 1.12514 D55 -0.97777 0.00000 0.00000 -0.00000 -0.00000 -0.97777 D56 -3.06705 0.00000 -0.00000 -0.00000 -0.00000 -3.06705 D57 -1.07359 -0.00000 0.00000 -0.00000 -0.00000 -1.07359 D58 3.10669 -0.00000 0.00000 -0.00000 -0.00000 3.10669 D59 1.01741 -0.00000 0.00000 -0.00000 -0.00000 1.01741 D60 -3.11878 0.00000 0.00000 0.00000 0.00000 -3.11878 D61 1.06149 0.00000 0.00000 0.00000 0.00000 1.06149 D62 -1.02779 0.00000 0.00000 0.00000 0.00000 -1.02779 D63 1.94482 0.00000 0.00000 -0.00000 0.00000 1.94482 D64 -1.22666 0.00000 0.00000 -0.00000 0.00000 -1.22666 D65 -2.15645 0.00000 0.00000 -0.00000 0.00000 -2.15645 D66 0.95525 0.00000 0.00000 -0.00000 0.00000 0.95526 D67 -0.09340 0.00000 0.00000 -0.00000 0.00000 -0.09340 D68 3.01831 0.00000 0.00000 -0.00000 0.00000 3.01831 D69 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D70 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D71 3.13669 0.00000 -0.00000 0.00000 0.00000 3.13669 D72 -0.00406 -0.00000 -0.00000 0.00000 0.00000 -0.00406 D73 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D74 0.00708 -0.00000 -0.00000 -0.00000 -0.00000 0.00708 D75 0.00346 -0.00000 0.00000 -0.00000 -0.00000 0.00346 D76 -3.12984 0.00000 0.00000 -0.00000 -0.00000 -3.12984 D77 -3.13914 0.00000 0.00000 -0.00000 -0.00000 -3.13914 D78 0.00262 -0.00000 0.00000 -0.00000 -0.00000 0.00262 D79 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13980 0.00000 0.00000 -0.00000 -0.00000 -3.13980 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D83 3.13258 -0.00000 -0.00000 0.00000 0.00000 3.13258 D84 -0.00782 -0.00000 -0.00000 0.00000 0.00000 -0.00782 D85 0.00187 -0.00000 -0.00000 0.00000 0.00000 0.00187 D86 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13369 D87 3.13832 -0.00000 -0.00000 0.00000 -0.00000 3.13832 D88 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D89 -3.03103 0.00000 0.00002 0.00000 0.00002 -3.03101 D90 0.11127 0.00000 0.00002 0.00000 0.00002 0.11129 D91 0.11591 0.00000 0.00002 0.00000 0.00002 0.11592 D92 -3.02497 0.00000 0.00002 0.00000 0.00002 -3.02496 D93 -3.14149 -0.00000 -0.00000 0.00000 0.00000 -3.14149 D94 0.00160 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D95 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D96 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D97 3.14100 -0.00000 -0.00000 -0.00000 -0.00000 3.14100 D98 -0.00211 -0.00000 -0.00000 0.00000 0.00000 -0.00211 D99 -0.00176 -0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 0.00000 0.00000 3.13832 D101 -3.13575 -0.00000 0.00000 0.00000 0.00000 -3.13575 D102 0.01325 0.00000 0.00000 -0.00000 0.00000 0.01326 D103 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D104 -3.12905 0.00000 0.00000 -0.00000 0.00000 -3.12904 D105 3.13684 -0.00000 -0.00000 0.00000 -0.00000 3.13684 D106 -0.00299 0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D108 3.13929 0.00000 -0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13150 0.00000 -0.00000 0.00000 -0.00000 3.13150 D112 -0.00646 -0.00000 -0.00000 -0.00000 -0.00000 -0.00646 D113 0.00066 0.00000 0.00000 -0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 -0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13728 -0.00000 -0.00000 0.00000 -0.00000 3.13728 D120 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.539636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747301 -1.743815 2.565061 2 9 0 -3.543916 -1.092401 1.743302 3 9 0 -7.012260 -1.094050 -1.394665 4 8 0 -0.864937 0.257849 -1.278698 5 7 0 -2.114352 2.041050 0.697289 6 7 0 1.541059 -1.028286 0.241955 7 7 0 -1.823957 2.732787 -0.429192 8 7 0 -3.466241 3.759418 0.714508 9 7 0 8.629824 0.991754 -1.645819 10 6 0 -1.554006 -0.222497 -0.148054 11 6 0 -0.891251 -1.574421 0.258621 12 6 0 -1.417113 0.803480 1.000082 13 6 0 -3.033842 -0.459022 -0.479766 14 6 0 -0.807059 -2.534078 -0.932221 15 6 0 0.474440 -1.399992 0.874062 16 6 0 -3.958614 -0.880212 0.471239 17 6 0 -3.520149 -0.263882 -1.771322 18 6 0 2.646802 -0.984807 1.067092 19 6 0 -5.295197 -1.101252 0.199439 20 6 0 -4.854830 -0.472597 -2.096984 21 6 0 -3.095999 2.667817 1.360361 22 6 0 2.403126 -1.339557 2.362626 23 6 0 -5.719286 -0.887642 -1.100521 24 6 0 3.942760 -0.568977 0.499843 25 6 0 -2.662321 3.750480 -0.374488 26 6 0 5.123734 -0.629069 1.248057 27 6 0 4.000781 -0.101284 -0.816966 28 6 0 6.329852 -0.228294 0.701879 29 6 0 5.202494 0.301131 -1.373915 30 6 0 6.374315 0.240215 -0.615020 31 6 0 7.622260 0.655922 -1.185744 32 1 0 -1.536904 -2.014343 1.022437 33 1 0 -0.359610 1.030088 1.143017 34 1 0 -1.830304 0.414691 1.928993 35 1 0 -0.148686 -2.126414 -1.698771 36 1 0 -1.794584 -2.698510 -1.367355 37 1 0 -0.410357 -3.498489 -0.607895 38 1 0 -1.055022 1.212131 -1.357841 39 1 0 -2.820810 0.053052 -2.534421 40 1 0 -5.976131 -1.427375 0.974973 41 1 0 -5.224463 -0.319168 -3.103422 42 1 0 -3.498480 2.302276 2.294203 43 1 0 3.089269 -1.380399 3.194720 44 1 0 -2.688819 4.508224 -1.144527 45 1 0 5.108262 -0.998503 2.266816 46 1 0 3.087401 -0.056872 -1.396442 47 1 0 7.239426 -0.279220 1.288908 48 1 0 5.237992 0.663880 -2.394656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417485 0.000000 3 F 8.735697 4.677205 0.000000 4 O 4.623901 4.258238 6.295288 0.000000 5 N 5.099297 3.599488 6.180180 2.940301 0.000000 6 N 2.557119 5.302370 8.708737 3.123355 4.794808 7 N 5.967988 4.723352 6.518843 2.786880 1.353436 8 N 7.173846 4.960303 6.370166 4.795899 2.186479 9 N 9.346070 12.807412 15.782536 9.530157 11.046651 10 C 3.869292 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077865 6.358526 2.391914 3.841879 12 C 3.690875 2.944492 6.375037 2.407375 1.452379 13 C 5.021823 2.367145 4.131357 2.419989 2.912264 14 C 3.907881 4.089895 6.386865 2.813939 5.029524 15 C 1.747039 4.122788 7.828882 3.029315 4.309741 16 C 5.222598 1.354674 3.584979 3.732063 3.462105 17 C 6.261434 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228469 9.968433 4.402186 5.653419 19 C 6.520801 2.334647 2.342973 4.864077 4.498854 20 C 7.398279 4.104930 2.352436 4.137921 4.651516 21 C 5.973672 3.806116 6.089245 4.213101 1.340199 22 C 1.716439 5.984310 10.140365 5.146959 5.882980 23 C 7.482397 3.586292 1.341979 4.990851 4.980452 24 C 3.982001 7.607266 11.130019 5.192380 6.598472 25 C 7.103080 5.358707 6.590311 4.030714 2.090724 26 C 4.704288 8.694142 12.429100 6.560130 7.734518 27 C 4.972037 8.028683 11.072777 4.900754 6.654128 28 C 6.077263 9.966069 13.533550 7.478236 8.743828 29 C 6.288567 9.389285 12.294192 6.068333 7.800861 30 C 6.761108 10.281481 13.475477 7.269632 8.776253 31 C 8.190991 11.675591 14.740258 8.497036 10.013291 32 H 2.769560 2.323300 6.055480 3.302971 4.109182 33 H 3.307870 3.873643 7.430312 2.591604 2.073604 34 H 3.421664 2.289601 6.338427 3.353478 2.059810 35 H 4.373721 4.944152 6.947438 2.524715 5.193525 36 H 4.778757 3.913558 5.458862 3.100348 5.179617 37 H 3.806141 4.597455 7.070039 3.842746 5.940842 38 H 5.232127 4.595928 6.388154 0.976243 2.456186 39 H 6.478030 4.487078 4.492565 2.333285 3.859426 40 H 6.916144 2.572587 2.607653 5.834664 5.198116 41 H 8.356033 5.187761 2.591623 4.761095 5.448745 42 H 5.871190 3.439387 6.122860 4.886803 2.129362 43 H 2.452215 6.796227 11.098889 6.191210 6.709780 44 H 8.040892 6.359068 7.080973 4.627119 3.131971 45 H 4.434233 8.668511 12.661857 7.058910 7.991774 46 H 4.900546 7.409769 10.152777 3.966596 5.986920 47 H 6.776525 10.823503 14.525015 8.518318 9.655404 48 H 7.110703 9.865553 12.416076 6.217392 8.094052 6 7 8 9 10 6 N 0.000000 7 N 5.091113 0.000000 8 N 6.943952 2.249249 0.000000 9 N 7.608866 10.667376 12.631148 0.000000 10 C 3.221930 2.980875 4.500700 10.364753 0.000000 11 C 2.492925 4.460389 5.940391 10.043059 1.559592 12 C 3.561026 2.435276 3.608053 10.391207 1.545828 13 C 4.666333 3.413799 4.405508 11.811246 1.534891 14 C 3.026509 5.387670 7.027878 10.099282 2.552696 15 C 1.294373 4.905198 6.494147 8.864567 2.558479 16 C 5.506441 4.292004 4.672021 12.901742 2.568706 17 C 5.500311 3.695729 4.729609 12.215327 2.549987 18 C 1.380366 6.003920 7.746050 6.860265 4.438974 19 C 6.836778 5.210042 5.218859 14.201826 3.858688 20 C 6.832776 4.716165 5.267126 13.571432 3.841395 21 C 6.034428 2.196546 1.321286 12.220525 3.606518 22 C 2.310259 6.499728 7.947661 7.763660 4.817700 23 C 7.384756 5.360203 5.474094 14.481935 4.324253 24 C 2.458789 6.709677 8.583378 5.385937 5.545653 25 C 6.394138 1.319677 1.353617 11.693562 4.130881 26 C 3.742617 7.898459 9.660806 4.826412 6.834226 27 C 2.833881 6.489214 8.544405 4.828019 5.596231 28 C 4.876890 8.748252 10.576646 3.505721 7.929542 29 C 4.217166 7.495095 9.563902 3.506777 6.886742 30 C 5.069898 8.570828 10.535131 2.591270 7.955529 31 C 6.469612 9.701378 11.670368 1.157428 9.276437 32 H 3.324954 4.972411 6.095365 10.932455 2.140340 33 H 2.943019 2.741411 4.157405 9.412173 2.159262 34 H 4.036629 3.306757 3.916435 11.069172 2.190085 35 H 2.797773 5.294355 7.174476 9.316008 2.829231 36 H 4.062763 5.511806 6.988092 11.061821 2.770418 37 H 3.260701 6.392105 7.985262 10.147140 3.500217 38 H 3.783973 1.940630 4.073976 9.691632 1.941836 39 H 5.282372 3.550590 4.970842 11.523359 2.715782 40 H 7.563380 6.043110 5.768034 15.035114 4.718909 41 H 7.580678 5.294278 5.856859 13.992297 4.713363 42 H 6.379758 3.225871 2.149358 12.819399 4.014980 43 H 3.352575 7.361442 8.691599 7.730180 5.837370 44 H 7.104022 2.100444 2.149675 11.862905 4.965931 45 H 4.101938 8.321457 9.928222 5.627721 7.128787 46 H 2.453398 5.730549 7.872128 5.646261 4.809216 47 H 5.841969 9.704069 11.456520 3.487292 8.910249 48 H 4.845870 7.616728 9.747458 3.488952 7.208614 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077196 0.000000 15 C 1.508081 2.906741 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825868 4.481562 17 C 3.570614 3.639053 1.393805 3.635759 4.923977 18 C 3.676832 4.440480 5.910917 4.280964 2.220089 19 C 4.429687 4.394152 2.446938 4.845310 5.816621 20 C 4.740554 4.799802 2.435483 4.689438 6.171572 21 C 4.906255 2.534603 3.628644 6.128205 5.434299 22 C 3.915983 4.587304 6.197996 4.752703 2.437069 23 C 5.062494 5.077511 2.789383 5.183536 6.521021 24 C 4.943357 5.555368 7.045900 5.336030 3.586067 25 C 5.647308 3.482068 4.227176 6.576377 6.158369 26 C 6.168690 6.700476 8.340284 6.599772 4.727593 27 C 5.221016 5.785658 7.051780 5.389537 4.120838 28 C 7.358863 7.821058 9.440778 7.676095 5.973975 29 C 6.581535 7.050348 8.319529 6.659447 5.504700 30 C 7.539536 7.976978 9.435075 7.705158 6.302077 31 C 8.918548 9.301068 10.737505 9.016307 7.717572 32 H 1.092618 2.820457 2.629916 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148506 2.583267 34 H 2.761979 1.088466 2.830900 4.234243 3.117339 35 H 2.165059 4.180549 3.548280 1.089608 2.745076 36 H 2.173335 4.243958 2.709037 1.091597 3.443628 37 H 2.164289 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778456 3.760829 39 H 3.764698 3.876368 2.128195 3.649039 4.958606 40 H 5.137196 5.075627 3.422139 5.619740 6.451418 41 H 5.626341 5.709203 3.420811 5.397536 7.033211 42 H 5.096078 2.872842 3.941517 6.406549 5.613170 43 H 4.950037 5.467471 7.200227 5.791717 3.496165 44 H 6.496048 4.465614 5.023393 7.292470 6.999138 45 H 6.352850 6.887110 8.609798 6.898033 4.855231 46 H 4.568573 5.174377 6.202550 4.638844 3.713048 47 H 8.297406 8.728764 10.425957 8.646602 6.869735 48 H 7.043968 7.472226 8.564517 6.993447 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633061 6.826977 0.000000 19 C 1.381734 2.781346 7.990102 0.000000 20 C 2.750477 1.389601 8.157710 2.421299 0.000000 21 C 3.758079 4.310708 6.812301 4.515539 4.990884 22 C 6.652825 7.302862 1.365149 8.000022 8.562574 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907553 7.806811 1.474515 9.258154 9.173353 25 C 4.882514 4.336141 7.258642 5.549840 5.060481 26 C 9.118967 9.163337 2.508883 10.482209 10.525471 27 C 8.100504 7.582983 2.482650 9.404692 8.955344 28 C 10.311678 10.155812 3.777638 11.668602 11.532148 29 C 9.419451 8.749953 3.760813 10.707177 10.112925 30 C 10.450107 9.974546 4.269020 11.774565 11.348921 31 C 11.799234 11.195634 5.702845 13.109809 12.561118 32 H 2.730339 3.847398 4.308751 3.954217 4.807953 33 H 4.129571 4.489626 3.619956 5.458294 5.741313 34 H 2.886437 4.124120 4.769271 4.158716 5.113074 35 H 4.558235 3.852409 4.094877 5.580389 5.004146 36 H 3.371893 3.011342 5.346889 4.154560 3.853849 37 H 4.539827 4.635413 4.297721 5.500928 5.579136 38 H 4.019239 2.902833 4.940682 5.075032 4.221752 39 H 3.346577 1.082517 6.628939 3.863807 2.145902 40 H 2.150235 3.863638 8.634774 1.082349 3.406734 41 H 3.833451 2.163846 8.932697 3.394930 1.083091 42 H 3.696370 4.807716 7.076383 4.381806 5.368624 43 H 7.572330 8.342218 2.208862 8.907801 9.588272 44 H 5.767003 4.884360 7.970790 6.329745 5.514286 45 H 9.243718 9.554879 2.738305 10.607383 10.889561 46 H 7.335696 6.621413 2.669118 8.596832 7.983898 47 H 11.243926 11.186318 4.651801 12.608706 12.560760 48 H 9.755774 8.829174 4.627757 10.990591 10.160967 21 22 23 24 25 21 C 0.000000 22 C 6.877788 0.000000 23 C 5.057555 8.841447 0.000000 24 C 7.794964 2.536578 9.798870 0.000000 25 C 2.090439 7.684987 5.602172 7.940356 0.000000 26 C 8.856980 3.024693 11.097467 1.399334 9.079414 27 C 7.922940 3.767708 9.755945 1.398602 7.709008 28 C 9.882699 4.405923 12.201029 2.419729 9.891834 29 C 9.052207 4.948743 10.989686 2.419708 8.645934 30 C 9.974078 5.208877 12.155778 2.794668 9.697453 31 C 11.198726 6.619080 13.430811 4.228510 10.770656 32 H 4.946473 4.216074 4.823766 5.691125 6.037478 33 H 3.196439 3.838669 6.118600 4.634768 3.873736 34 H 2.646111 4.602973 5.098843 6.028130 4.138328 35 H 6.405435 4.860641 5.737947 4.898923 6.527631 36 H 6.158863 5.777568 4.330557 6.398317 6.582418 37 H 7.007856 4.626086 5.936660 5.362719 7.594299 38 H 3.697734 5.684345 5.121584 5.621491 3.161267 39 H 4.699155 7.294515 3.367809 7.439057 4.285021 40 H 5.021382 8.493835 2.159851 9.967296 6.293851 41 H 5.777352 9.439226 2.140006 9.853116 5.529348 42 H 1.080589 6.935170 5.160591 8.175321 3.149344 43 H 7.616461 1.079278 9.812367 2.940955 8.493878 44 H 3.134861 8.510262 6.188783 8.512330 1.080665 45 H 9.031804 2.728234 11.339623 2.159880 9.482157 46 H 7.297830 4.030397 8.850733 2.142379 6.971342 47 H 10.747612 5.066259 13.191200 3.402144 10.818963 48 H 9.357955 5.889139 11.141990 3.402306 8.719124 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806908 6.140778 8.073325 7.518205 8.387591 33 H 5.729826 4.912693 6.821073 6.148441 7.004309 34 H 7.064826 6.465917 8.276919 7.770608 8.591753 35 H 6.222881 4.700724 7.165014 5.885034 7.023175 36 H 7.680241 6.374541 8.740146 7.612949 8.713956 37 H 6.504176 5.571612 7.605268 6.821143 7.746595 38 H 6.953974 5.251547 7.800873 6.323502 7.529372 39 H 8.825430 7.036163 9.710170 8.110593 9.395182 40 H 11.131885 10.222932 12.367278 11.552777 12.563536 41 H 11.230164 9.506865 12.165145 10.587605 11.875887 42 H 9.166776 8.467313 10.273041 9.652285 10.497035 43 H 2.914282 4.308203 4.247703 5.307135 5.285077 44 H 9.651540 8.130535 10.352789 8.945673 10.031783 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323063 3.266362 0.000000 34 H 9.955438 2.609240 1.777474 0.000000 35 H 8.269957 3.056907 4.252499 4.737691 0.000000 36 H 9.998107 2.499118 4.718428 4.534226 1.773728 37 H 9.061786 2.475840 4.855542 4.874940 1.772307 38 H 8.696792 4.038326 2.602120 3.469907 3.476142 39 H 10.547042 4.309731 4.531628 4.586278 3.548046 40 H 13.925697 4.478115 6.132917 4.635864 6.449548 41 H 13.025612 5.787437 6.596933 6.114250 5.568006 42 H 11.768235 4.909008 3.577176 2.545420 6.839462 43 H 6.624430 5.149968 4.681315 5.387636 5.914993 44 H 11.007282 6.968968 4.770272 5.190431 7.125860 45 H 4.580118 6.836567 5.939338 7.089073 6.680836 46 H 4.595369 5.573765 4.417263 5.955225 3.853137 47 H 2.673005 8.950174 7.712388 9.118730 8.180620 48 H 2.673250 8.046652 6.631922 8.289562 6.106250 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979970 4.813311 0.000000 39 H 3.160108 4.704810 2.417812 0.000000 40 H 4.958590 6.145960 6.051969 4.946065 0.000000 41 H 4.520980 6.285806 4.772438 2.497970 4.292602 42 H 6.427918 7.183840 4.527287 5.369716 4.667913 43 H 6.811899 5.585121 6.679983 8.355051 9.333325 44 H 7.265420 8.341871 3.684972 4.668810 7.108448 45 H 7.984141 6.705897 7.484058 9.328871 11.167657 46 H 5.550935 4.969994 4.332611 6.017810 9.468341 47 H 9.722244 8.513562 8.833305 10.767386 13.269052 48 H 7.862451 7.240281 6.401373 8.083126 11.894717 41 42 43 44 45 41 H 0.000000 42 H 6.243824 0.000000 43 H 10.483842 7.600754 0.000000 44 H 5.794003 4.164927 9.321547 0.000000 45 H 11.664740 9.218020 2.254592 10.136852 0.000000 46 H 8.489385 7.909504 4.778127 7.366700 4.288358 47 H 13.215244 11.089516 4.697714 11.287660 2.452658 48 H 10.532411 10.049660 6.327496 8.898097 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747195 0.0627364 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4848541780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2794 2547. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 -0.000002676 -0.000001978 2 9 0.000000390 -0.000002026 -0.000000342 3 9 -0.000000195 0.000001183 0.000000338 4 8 -0.000000279 0.000001320 0.000000536 5 7 0.000000096 -0.000000983 0.000002765 6 7 -0.000000002 -0.000000224 -0.000001240 7 7 -0.000000187 0.000000269 0.000003464 8 7 -0.000000002 -0.000000879 0.000004721 9 7 -0.000000345 0.000002082 -0.000000581 10 6 0.000000049 0.000000114 0.000000207 11 6 0.000000183 -0.000000361 -0.000001356 12 6 0.000000151 -0.000001049 0.000001223 13 6 -0.000000036 0.000000390 0.000000108 14 6 -0.000000066 0.000000932 -0.000002455 15 6 0.000000282 -0.000000951 -0.000001506 16 6 0.000000079 -0.000000723 0.000000035 17 6 -0.000000398 0.000001729 0.000000455 18 6 0.000000171 -0.000001033 -0.000001583 19 6 0.000000078 -0.000000454 -0.000000001 20 6 -0.000000391 0.000002009 0.000000598 21 6 0.000000271 -0.000001596 0.000003389 22 6 0.000000536 -0.000002475 -0.000001750 23 6 -0.000000197 0.000000950 0.000000152 24 6 0.000000122 -0.000000381 -0.000001335 25 6 -0.000000349 0.000000394 0.000004681 26 6 0.000000339 -0.000001102 -0.000001560 27 6 -0.000000139 0.000000999 -0.000000867 28 6 0.000000158 -0.000000469 -0.000001416 29 6 -0.000000259 0.000001603 -0.000000590 30 6 -0.000000119 0.000000897 -0.000000950 31 6 -0.000000343 0.000001519 -0.000000664 32 1 0.000000282 -0.000001176 -0.000001755 33 1 0.000000155 -0.000001267 0.000001259 34 1 0.000000370 -0.000002148 0.000000889 35 1 -0.000000255 0.000001782 -0.000002138 36 1 -0.000000174 0.000001361 -0.000002436 37 1 0.000000011 0.000000619 -0.000003555 38 1 -0.000000304 0.000001353 0.000001584 39 1 -0.000000507 0.000002560 0.000000733 40 1 0.000000242 -0.000001306 -0.000000238 41 1 -0.000000594 0.000003070 0.000000820 42 1 0.000000343 -0.000002625 0.000003274 43 1 0.000000728 -0.000003306 -0.000001954 44 1 -0.000000401 0.000001096 0.000005416 45 1 0.000000478 -0.000002209 -0.000001956 46 1 -0.000000261 0.000001558 -0.000000571 47 1 0.000000252 -0.000001074 -0.000001636 48 1 -0.000000499 0.000002702 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005416 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000052 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -4.14D-11 DEPred=-3.54D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-6.22697397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70323 0.29677 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 -0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 -0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 -0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 -0.00000 0.00000 0.00000 1.56096 A2 1.87882 0.00000 -0.00000 0.00000 0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 -0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 -0.00000 -0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 -0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 -0.00000 -0.00000 0.00000 0.00000 1.92200 A13 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A14 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 0.00000 -0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 -0.00000 0.00000 1.89197 A23 1.87553 -0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 -0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 -0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 -0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 0.00000 -0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 -0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 -0.00000 -0.00000 -0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A35 1.89018 -0.00000 -0.00000 -0.00000 -0.00000 1.89018 A36 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0.00000 1.92813 A55 2.14383 -0.00000 -0.00000 -0.00000 -0.00000 2.14383 A56 2.21122 -0.00000 -0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 -0.00000 0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 0.00000 -0.00000 0.00000 0.00000 2.11000 A59 2.24979 0.00000 0.00000 0.00000 0.00000 2.24979 A60 2.06847 -0.00000 -0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 0.00000 -0.00000 0.00000 -0.00000 2.13127 A63 2.12228 0.00000 0.00000 0.00000 0.00000 2.12228 A64 2.08630 -0.00000 -0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 -0.00000 -0.00000 0.00000 -0.00000 2.07461 A66 1.99955 -0.00000 -0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 0.00000 -0.00000 0.00000 0.00000 2.12559 A68 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 -0.00000 0.00000 -0.00000 0.00000 2.10041 A71 2.07412 0.00000 -0.00000 0.00000 -0.00000 2.07412 A72 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10835 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.095983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743814 2.565063 2 9 0 -3.543920 -1.092402 1.743301 3 9 0 -7.012257 -1.094050 -1.394673 4 8 0 -0.864936 0.257850 -1.278694 5 7 0 -2.114353 2.041049 0.697293 6 7 0 1.541058 -1.028286 0.241955 7 7 0 -1.823956 2.732788 -0.429187 8 7 0 -3.466241 3.759419 0.714512 9 7 0 8.629823 0.991752 -1.645825 10 6 0 -1.554006 -0.222496 -0.148051 11 6 0 -0.891252 -1.574421 0.258623 12 6 0 -1.417115 0.803480 1.000086 13 6 0 -3.033842 -0.459022 -0.479766 14 6 0 -0.807060 -2.534078 -0.932219 15 6 0 0.474440 -1.399992 0.874064 16 6 0 -3.958615 -0.880213 0.471237 17 6 0 -3.520147 -0.263881 -1.771323 18 6 0 2.646802 -0.984807 1.067093 19 6 0 -5.295198 -1.101252 0.199434 20 6 0 -4.854827 -0.472596 -2.096988 21 6 0 -3.096001 2.667817 1.360364 22 6 0 2.403127 -1.339556 2.362627 23 6 0 -5.719284 -0.887642 -1.100526 24 6 0 3.942760 -0.568977 0.499842 25 6 0 -2.662320 3.750481 -0.374483 26 6 0 5.123734 -0.629062 1.248058 27 6 0 4.000781 -0.101290 -0.816969 28 6 0 6.329851 -0.228288 0.701878 29 6 0 5.202494 0.301124 -1.373919 30 6 0 6.374314 0.240214 -0.615024 31 6 0 7.622259 0.655920 -1.185748 32 1 0 -1.536904 -2.014343 1.022440 33 1 0 -0.359612 1.030087 1.143022 34 1 0 -1.830308 0.414690 1.928995 35 1 0 -0.148686 -2.126413 -1.698769 36 1 0 -1.794584 -2.698509 -1.367354 37 1 0 -0.410357 -3.498489 -0.607894 38 1 0 -1.055020 1.212133 -1.357837 39 1 0 -2.820806 0.053054 -2.534421 40 1 0 -5.976133 -1.427376 0.974967 41 1 0 -5.224457 -0.319167 -3.103426 42 1 0 -3.498483 2.302275 2.294205 43 1 0 3.089271 -1.380399 3.194720 44 1 0 -2.688816 4.508226 -1.144521 45 1 0 5.108262 -0.998491 2.266819 46 1 0 3.087401 -0.056883 -1.396446 47 1 0 7.239425 -0.279210 1.288908 48 1 0 5.237992 0.663867 -2.394662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417489 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623898 4.258238 6.295287 0.000000 5 N 5.099296 3.599488 6.180181 2.940301 0.000000 6 N 2.557119 5.302373 8.708736 3.123352 4.794808 7 N 5.967986 4.723352 6.518843 2.786880 1.353436 8 N 7.173845 4.960304 6.370169 4.795899 2.186479 9 N 9.346070 12.807415 15.782532 9.530154 11.046653 10 C 3.869291 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690874 2.944493 6.375038 2.407375 1.452379 13 C 5.021824 2.367145 4.131357 2.419989 2.912264 14 C 3.907881 4.089895 6.386863 2.813940 5.029524 15 C 1.747039 4.122790 7.828883 3.029313 4.309741 16 C 5.222601 1.354674 3.584979 3.732063 3.462106 17 C 6.261434 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228473 9.968433 4.402183 5.653420 19 C 6.520804 2.334647 2.342973 4.864077 4.498855 20 C 7.398280 4.104930 2.352436 4.137920 4.651517 21 C 5.973672 3.806117 6.089247 4.213101 1.340199 22 C 1.716439 5.984314 10.140367 5.146956 5.882980 23 C 7.482400 3.586292 1.341979 4.990851 4.980453 24 C 3.982001 7.607269 11.130018 5.192377 6.598473 25 C 7.103078 5.358708 6.590313 4.030715 2.090724 26 C 4.704289 8.694146 12.429100 6.560126 7.734516 27 C 4.972037 8.028686 11.072775 4.900753 6.654133 28 C 6.077263 9.966073 13.533548 7.478232 8.743826 29 C 6.288567 9.389288 12.294189 6.068331 7.800866 30 C 6.761108 10.281485 13.475474 7.269629 8.776255 31 C 8.190991 11.675594 14.740254 8.497033 10.013293 32 H 2.769561 2.323301 6.055482 3.302971 4.109182 33 H 3.307867 3.873643 7.430312 2.591605 2.073604 34 H 3.421665 2.289602 6.338428 3.353478 2.059810 35 H 4.373721 4.944152 6.947435 2.524715 5.193525 36 H 4.778758 3.913557 5.458859 3.100349 5.179617 37 H 3.806142 4.597454 7.070038 3.842746 5.940842 38 H 5.232124 4.595929 6.388154 0.976243 2.456186 39 H 6.478029 4.487078 4.492565 2.333285 3.859427 40 H 6.916149 2.572587 2.607652 5.834664 5.198117 41 H 8.356033 5.187761 2.591623 4.761094 5.448746 42 H 5.871191 3.439388 6.122863 4.886804 2.129362 43 H 2.452215 6.796233 11.098891 6.191207 6.709780 44 H 8.040890 6.359069 7.080976 4.627120 3.131972 45 H 4.434233 8.668514 12.661857 7.058906 7.991770 46 H 4.900546 7.409773 10.152774 3.966597 5.986928 47 H 6.776525 10.823506 14.525013 8.518314 9.655401 48 H 7.110703 9.865556 12.416072 6.217392 8.094059 6 7 8 9 10 6 N 0.000000 7 N 5.091113 0.000000 8 N 6.943952 2.249249 0.000000 9 N 7.608866 10.667375 12.631149 0.000000 10 C 3.221929 2.980874 4.500701 10.364753 0.000000 11 C 2.492925 4.460389 5.940392 10.043058 1.559592 12 C 3.561027 2.435276 3.608053 10.391210 1.545828 13 C 4.666332 3.413800 4.405509 11.811245 1.534891 14 C 3.026509 5.387670 7.027878 10.099280 2.552696 15 C 1.294373 4.905197 6.494147 8.864567 2.558478 16 C 5.506442 4.292005 4.672023 12.901743 2.568706 17 C 5.500309 3.695729 4.729612 12.215323 2.549987 18 C 1.380366 6.003918 7.746050 6.860265 4.438973 19 C 6.836778 5.210043 5.218861 14.201826 3.858688 20 C 6.832774 4.716166 5.267129 13.571427 3.841395 21 C 6.034429 2.196545 1.321286 12.220528 3.606518 22 C 2.310259 6.499726 7.947661 7.763660 4.817700 23 C 7.384755 5.360204 5.474097 14.481931 4.324253 24 C 2.458789 6.709676 8.583379 5.385937 5.545652 25 C 6.394138 1.319677 1.353617 11.693561 4.130881 26 C 3.742617 7.898454 9.660803 4.826412 6.834225 27 C 2.833881 6.489217 8.544410 4.828019 5.596232 28 C 4.876890 8.748248 10.576644 3.505721 7.929541 29 C 4.217166 7.495099 9.563907 3.506777 6.886743 30 C 5.069898 8.570828 10.535131 2.591270 7.955528 31 C 6.469612 9.701378 11.670369 1.157428 9.276436 32 H 3.324954 4.972410 6.095366 10.932455 2.140340 33 H 2.943021 2.741411 4.157405 9.412177 2.159262 34 H 4.036631 3.306757 3.916435 11.069176 2.190085 35 H 2.797772 5.294355 7.174476 9.316006 2.829231 36 H 4.062762 5.511806 6.988092 11.061819 2.770418 37 H 3.260701 6.392105 7.985262 10.147138 3.500217 38 H 3.783971 1.940630 4.073977 9.691630 1.941837 39 H 5.282369 3.550591 4.970844 11.523352 2.715781 40 H 7.563382 6.043110 5.768036 15.035114 4.718910 41 H 7.580675 5.294279 5.856862 13.992290 4.713363 42 H 6.379760 3.225871 2.149358 12.819403 4.014981 43 H 3.352576 7.361440 8.691599 7.730180 5.837369 44 H 7.104021 2.100444 2.149675 11.862903 4.965932 45 H 4.101938 8.321450 9.928216 5.627721 7.128785 46 H 2.453397 5.730557 7.872136 5.646261 4.809218 47 H 5.841969 9.704064 11.456515 3.487292 8.910247 48 H 4.845869 7.616734 9.747465 3.488952 7.208616 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077195 0.000000 15 C 1.508080 2.906742 3.876380 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825867 4.481564 17 C 3.570614 3.639054 1.393805 3.635757 4.923976 18 C 3.676832 4.440482 5.910916 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845308 5.816622 20 C 4.740554 4.799802 2.435483 4.689436 6.171572 21 C 4.906255 2.534603 3.628645 6.128205 5.434299 22 C 3.915983 4.587305 6.197997 4.752703 2.437069 23 C 5.062494 5.077511 2.789383 5.183534 6.521022 24 C 4.943357 5.555370 7.045899 5.336030 3.586067 25 C 5.647308 3.482068 4.227178 6.576378 6.158369 26 C 6.168690 6.700475 8.340283 6.599773 4.727593 27 C 5.221015 5.785663 7.051780 5.389534 4.120838 28 C 7.358863 7.821058 9.440776 7.676095 5.973975 29 C 6.581534 7.050353 8.319528 6.659445 5.504699 30 C 7.539536 7.976980 9.435074 7.705157 6.302077 31 C 8.918547 9.301071 10.737503 9.016306 7.717572 32 H 1.092618 2.820456 2.629918 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148507 2.583267 34 H 2.761980 1.088466 2.830900 4.234243 3.117341 35 H 2.165059 4.180550 3.548279 1.089608 2.745076 36 H 2.173335 4.243958 2.709036 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717123 38 H 3.225623 2.420313 2.734868 3.778456 3.760828 39 H 3.764697 3.876368 2.128195 3.649037 4.958604 40 H 5.137196 5.075627 3.422139 5.619739 6.451420 41 H 5.626341 5.709203 3.420811 5.397534 7.033210 42 H 5.096079 2.872842 3.941518 6.406549 5.613172 43 H 4.950037 5.467472 7.200228 5.791717 3.496165 44 H 6.496048 4.465614 5.023395 7.292470 6.999137 45 H 6.352850 6.887108 8.609797 6.898036 4.855232 46 H 4.568572 5.174384 6.202550 4.638839 3.713048 47 H 8.297407 8.728764 10.425955 8.646603 6.869736 48 H 7.043967 7.472232 8.564516 6.993443 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633062 6.826975 0.000000 19 C 1.381734 2.781346 7.990104 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758080 4.310710 6.812302 4.515541 4.990886 22 C 6.652827 7.302862 1.365150 8.000025 8.562574 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907554 7.806808 1.474515 9.258155 9.173350 25 C 4.882515 4.336143 7.258641 5.549842 5.060483 26 C 9.118969 9.163334 2.508883 10.482210 10.525468 27 C 8.100505 7.582980 2.482650 9.404692 8.955340 28 C 10.311679 10.155808 3.777638 11.668602 11.532144 29 C 9.419452 8.749949 3.760813 10.707177 10.112921 30 C 10.450107 9.974542 4.269021 11.774565 11.348917 31 C 11.799235 11.195630 5.702845 13.109808 12.561113 32 H 2.730340 3.847399 4.308751 3.954219 4.807954 33 H 4.129572 4.489626 3.619957 5.458294 5.741313 34 H 2.886438 4.124121 4.769275 4.158717 5.113074 35 H 4.558234 3.852406 4.094876 5.580387 5.004143 36 H 3.371890 3.011340 5.346889 4.154558 3.853847 37 H 4.539827 4.635412 4.297721 5.500927 5.579134 38 H 4.019240 2.902832 4.940680 5.075032 4.221751 39 H 3.346577 1.082517 6.628936 3.863807 2.145902 40 H 2.150235 3.863638 8.634776 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696371 4.807717 7.076386 4.381809 5.368626 43 H 7.572334 8.342218 2.208862 8.907804 9.588272 44 H 5.767004 4.884362 7.970788 6.329746 5.514289 45 H 9.243720 9.554877 2.738305 10.607385 10.889560 46 H 7.335697 6.621410 2.669118 8.596831 7.983894 47 H 11.243927 11.186314 4.651801 12.608706 12.560757 48 H 9.755774 8.829171 4.627757 10.990590 10.160962 21 22 23 24 25 21 C 0.000000 22 C 6.877789 0.000000 23 C 5.057557 8.841449 0.000000 24 C 7.794966 2.536578 9.798869 0.000000 25 C 2.090439 7.684986 5.602174 7.940355 0.000000 26 C 8.856979 3.024693 11.097466 1.399334 9.079409 27 C 7.922945 3.767709 9.755943 1.398602 7.709011 28 C 9.882698 4.405923 12.201027 2.419729 9.891830 29 C 9.052213 4.948743 10.989683 2.419708 8.645937 30 C 9.974080 5.208877 12.155776 2.794668 9.697453 31 C 11.198728 6.619080 13.430808 4.228510 10.770655 32 H 4.946473 4.216074 4.823768 5.691126 6.037479 33 H 3.196438 3.838668 6.118601 4.634770 3.873736 34 H 2.646111 4.602976 5.098843 6.028133 4.138328 35 H 6.405435 4.860640 5.737945 4.898921 6.527632 36 H 6.158862 5.777568 4.330555 6.398316 6.582419 37 H 7.007857 4.626087 5.936658 5.362719 7.594300 38 H 3.697734 5.684343 5.121584 5.621488 3.161268 39 H 4.699156 7.294512 3.367809 7.439052 4.285023 40 H 5.021384 8.493840 2.159851 9.967298 6.293852 41 H 5.777354 9.439225 2.140006 9.853112 5.529350 42 H 1.080589 6.935172 5.160594 8.175323 3.149344 43 H 7.616463 1.079278 9.812369 2.940955 8.493876 44 H 3.134861 8.510260 6.188785 8.512327 1.080665 45 H 9.031800 2.728233 11.339623 2.159880 9.482149 46 H 7.297839 4.030398 8.850731 2.142379 6.971350 47 H 10.747609 5.066259 13.191199 3.402145 10.818957 48 H 9.357963 5.889139 11.141986 3.402306 8.719130 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806908 6.140778 8.073325 7.518205 8.387591 33 H 5.729825 4.912699 6.821073 6.148447 7.004312 34 H 7.064828 6.465923 8.276921 7.770614 8.591757 35 H 6.222882 4.700721 7.165014 5.885031 7.023173 36 H 7.680242 6.374538 8.740147 7.612946 8.713954 37 H 6.504178 5.571608 7.605270 6.821140 7.746594 38 H 6.953969 5.251547 7.800869 6.323502 7.529370 39 H 8.825426 7.036158 9.710165 8.110588 9.395177 40 H 11.131888 10.222933 12.367280 11.552777 12.563537 41 H 11.230161 9.506860 12.165140 10.587599 11.875881 42 H 9.166776 8.467319 10.273042 9.652291 10.497039 43 H 2.914282 4.308204 4.247703 5.307136 5.285077 44 H 9.651533 8.130538 10.352783 8.945675 10.031780 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323067 3.266361 0.000000 34 H 9.955442 2.609239 1.777474 0.000000 35 H 8.269954 3.056907 4.252500 4.737692 0.000000 36 H 9.998105 2.499119 4.718428 4.534225 1.773728 37 H 9.061785 2.475840 4.855542 4.874940 1.772307 38 H 8.696790 4.038326 2.602121 3.469907 3.476142 39 H 10.547036 4.309732 4.531628 4.586278 3.548044 40 H 13.925698 4.478118 6.132917 4.635865 6.449546 41 H 13.025605 5.787438 6.596933 6.114250 5.568003 42 H 11.768239 4.909009 3.577176 2.545420 6.839463 43 H 6.624430 5.149969 4.681314 5.387639 5.914992 44 H 11.007280 6.968969 4.770272 5.190431 7.125860 45 H 4.580118 6.836568 5.939335 7.089073 6.680837 46 H 4.595369 5.573765 4.417273 5.955233 3.853130 47 H 2.673005 8.950175 7.712387 9.118731 8.180621 48 H 2.673250 8.046652 6.631930 8.289569 6.106245 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979970 4.813311 0.000000 39 H 3.160107 4.704809 2.417811 0.000000 40 H 4.958587 6.145959 6.051969 4.946065 0.000000 41 H 4.520979 6.285804 4.772438 2.497970 4.292602 42 H 6.427917 7.183840 4.527287 5.369718 4.667916 43 H 6.811899 5.585121 6.679981 8.355049 9.333330 44 H 7.265420 8.341872 3.684973 4.668812 7.108449 45 H 7.984144 6.705902 7.484052 9.328867 11.167660 46 H 5.550930 4.969988 4.332614 6.017805 9.468342 47 H 9.722246 8.513565 8.833300 10.767381 13.269055 48 H 7.862446 7.240276 6.401375 8.083121 11.894717 41 42 43 44 45 41 H 0.000000 42 H 6.243826 0.000000 43 H 10.483841 7.600757 0.000000 44 H 5.794006 4.164927 9.321545 0.000000 45 H 11.664737 9.218018 2.254591 10.136843 0.000000 46 H 8.489379 7.909513 4.778127 7.366707 4.288358 47 H 13.215239 11.089515 4.697714 11.287652 2.452658 48 H 10.532404 10.049668 6.327497 8.898102 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747193 0.0627364 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4847740257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2434. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3400 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2260 2126. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000584 -0.000002762 -0.000001929 2 9 0.000000430 -0.000002017 -0.000000356 3 9 -0.000000229 0.000001185 0.000000344 4 8 -0.000000276 0.000001308 0.000000525 5 7 0.000000038 -0.000000865 0.000002718 6 7 0.000000095 -0.000000215 -0.000001316 7 7 -0.000000140 0.000000365 0.000003265 8 7 0.000000039 -0.000000957 0.000004749 9 7 -0.000000227 0.000002130 -0.000000593 10 6 0.000000002 0.000000084 0.000000162 11 6 0.000000123 -0.000000317 -0.000001411 12 6 0.000000175 -0.000001159 0.000001207 13 6 -0.000000056 0.000000377 0.000000213 14 6 -0.000000086 0.000000941 -0.000002442 15 6 0.000000262 -0.000000923 -0.000001462 16 6 0.000000092 -0.000000685 -0.000000061 17 6 -0.000000366 0.000001715 0.000000483 18 6 0.000000190 -0.000001100 -0.000001505 19 6 0.000000073 -0.000000444 -0.000000037 20 6 -0.000000401 0.000002017 0.000000577 21 6 0.000000144 -0.000001520 0.000003576 22 6 0.000000517 -0.000002414 -0.000001765 23 6 -0.000000168 0.000000930 0.000000260 24 6 0.000000114 -0.000000394 -0.000001305 25 6 -0.000000324 0.000000273 0.000004688 26 6 0.000000369 -0.000001191 -0.000001587 27 6 -0.000000135 0.000001083 -0.000000853 28 6 0.000000185 -0.000000487 -0.000001625 29 6 -0.000000108 0.000001704 -0.000000499 30 6 -0.000000011 0.000000937 -0.000000962 31 6 -0.000000700 0.000001401 -0.000000551 32 1 0.000000275 -0.000001176 -0.000001748 33 1 0.000000189 -0.000001249 0.000001261 34 1 0.000000365 -0.000002157 0.000000908 35 1 -0.000000252 0.000001782 -0.000002140 36 1 -0.000000163 0.000001359 -0.000002425 37 1 0.000000023 0.000000607 -0.000003548 38 1 -0.000000319 0.000001372 0.000001619 39 1 -0.000000506 0.000002561 0.000000713 40 1 0.000000254 -0.000001297 -0.000000240 41 1 -0.000000600 0.000003075 0.000000794 42 1 0.000000370 -0.000002610 0.000003246 43 1 0.000000687 -0.000003292 -0.000001987 44 1 -0.000000400 0.000001066 0.000005427 45 1 0.000000480 -0.000002282 -0.000001979 46 1 -0.000000302 0.000001621 -0.000000566 47 1 0.000000227 -0.000001149 -0.000001649 48 1 -0.000000532 0.000002767 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005427 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000075 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 1.73D-11 DEPred=-5.10D-12 R=-3.39D+00 Trust test=-3.39D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.29261604D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41514 0.58486 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 0.00000 -0.00000 3.24360 R3 2.55996 0.00000 -0.00000 0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 0.00000 0.00000 -0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 -0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 -0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 -0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.283970D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747301 -1.743816 2.565060 2 9 0 -3.543916 -1.092401 1.743303 3 9 0 -7.012260 -1.094047 -1.394663 4 8 0 -0.864937 0.257848 -1.278699 5 7 0 -2.114352 2.041049 0.697289 6 7 0 1.541059 -1.028286 0.241954 7 7 0 -1.823957 2.732786 -0.429192 8 7 0 -3.466241 3.759418 0.714508 9 7 0 8.629824 0.991756 -1.645818 10 6 0 -1.554006 -0.222497 -0.148054 11 6 0 -0.891251 -1.574422 0.258620 12 6 0 -1.417112 0.803480 1.000082 13 6 0 -3.033842 -0.459022 -0.479765 14 6 0 -0.807059 -2.534079 -0.932222 15 6 0 0.474440 -1.399993 0.874062 16 6 0 -3.958613 -0.880212 0.471240 17 6 0 -3.520150 -0.263882 -1.771322 18 6 0 2.646802 -0.984808 1.067092 19 6 0 -5.295197 -1.101250 0.199440 20 6 0 -4.854831 -0.472596 -2.096983 21 6 0 -3.095998 2.667817 1.360361 22 6 0 2.403126 -1.339558 2.362626 23 6 0 -5.719286 -0.887640 -1.100519 24 6 0 3.942760 -0.568977 0.499843 25 6 0 -2.662322 3.750479 -0.374488 26 6 0 5.123734 -0.629066 1.248058 27 6 0 4.000782 -0.101286 -0.816967 28 6 0 6.329851 -0.228291 0.701880 29 6 0 5.202495 0.301129 -1.373915 30 6 0 6.374315 0.240216 -0.615020 31 6 0 7.622260 0.655923 -1.185743 32 1 0 -1.536904 -2.014344 1.022436 33 1 0 -0.359609 1.030088 1.143016 34 1 0 -1.830303 0.414691 1.928992 35 1 0 -0.148685 -2.126414 -1.698771 36 1 0 -1.794584 -2.698509 -1.367357 37 1 0 -0.410358 -3.498490 -0.607897 38 1 0 -1.055022 1.212131 -1.357842 39 1 0 -2.820811 0.053053 -2.534421 40 1 0 -5.976131 -1.427374 0.974974 41 1 0 -5.224464 -0.319166 -3.103421 42 1 0 -3.498478 2.302276 2.294204 43 1 0 3.089269 -1.380401 3.194719 44 1 0 -2.688820 4.508222 -1.144527 45 1 0 5.108261 -0.998499 2.266818 46 1 0 3.087402 -0.056876 -1.396444 47 1 0 7.239425 -0.279215 1.288910 48 1 0 5.237993 0.663875 -2.394657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417484 0.000000 3 F 8.735697 4.677205 0.000000 4 O 4.623901 4.258238 6.295288 0.000000 5 N 5.099297 3.599487 6.180178 2.940301 0.000000 6 N 2.557119 5.302369 8.708737 3.123355 4.794807 7 N 5.967988 4.723351 6.518840 2.786880 1.353436 8 N 7.173845 4.960302 6.370164 4.795899 2.186479 9 N 9.346070 12.807411 15.782536 9.530157 11.046650 10 C 3.869291 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077865 6.358526 2.391914 3.841879 12 C 3.690875 2.944492 6.375037 2.407375 1.452379 13 C 5.021822 2.367145 4.131357 2.419989 2.912263 14 C 3.907881 4.089896 6.386866 2.813939 5.029524 15 C 1.747038 4.122787 7.828882 3.029315 4.309741 16 C 5.222598 1.354674 3.584979 3.732063 3.462105 17 C 6.261434 3.611038 3.609139 2.750460 3.658280 18 C 2.535371 6.228469 9.968433 4.402186 5.653419 19 C 6.520800 2.334647 2.342973 4.864077 4.498853 20 C 7.398279 4.104930 2.352436 4.137921 4.651515 21 C 5.973672 3.806115 6.089244 4.213101 1.340199 22 C 1.716439 5.984309 10.140365 5.146959 5.882980 23 C 7.482397 3.586292 1.341979 4.990851 4.980451 24 C 3.982001 7.607265 11.130019 5.192380 6.598471 25 C 7.103080 5.358706 6.590308 4.030715 2.090724 26 C 4.704288 8.694141 12.429101 6.560130 7.734516 27 C 4.972037 8.028683 11.072778 4.900755 6.654129 28 C 6.077263 9.966068 13.533550 7.478236 8.743825 29 C 6.288567 9.389285 12.294193 6.068333 7.800862 30 C 6.761108 10.281481 13.475478 7.269632 8.776253 31 C 8.190991 11.675590 14.740258 8.497036 10.013290 32 H 2.769560 2.323300 6.055480 3.302971 4.109182 33 H 3.307870 3.873643 7.430312 2.591604 2.073604 34 H 3.421663 2.289601 6.338427 3.353478 2.059810 35 H 4.373720 4.944153 6.947440 2.524714 5.193524 36 H 4.778758 3.913560 5.458863 3.100347 5.179617 37 H 3.806141 4.597455 7.070040 3.842746 5.940842 38 H 5.232127 4.595929 6.388154 0.976243 2.456186 39 H 6.478030 4.487078 4.492565 2.333285 3.859426 40 H 6.916144 2.572587 2.607652 5.834665 5.198115 41 H 8.356032 5.187761 2.591623 4.761095 5.448744 42 H 5.871189 3.439388 6.122860 4.886804 2.129362 43 H 2.452215 6.796227 11.098889 6.191210 6.709780 44 H 8.040893 6.359067 7.080970 4.627119 3.131971 45 H 4.434233 8.668509 12.661857 7.058909 7.991771 46 H 4.900546 7.409770 10.152778 3.966598 5.986923 47 H 6.776525 10.823501 14.525015 8.518318 9.655401 48 H 7.110703 9.865553 12.416078 6.217393 8.094054 6 7 8 9 10 6 N 0.000000 7 N 5.091113 0.000000 8 N 6.943952 2.249249 0.000000 9 N 7.608866 10.667376 12.631147 0.000000 10 C 3.221929 2.980874 4.500700 10.364753 0.000000 11 C 2.492925 4.460388 5.940391 10.043059 1.559592 12 C 3.561025 2.435276 3.608053 10.391206 1.545828 13 C 4.666332 3.413798 4.405507 11.811246 1.534891 14 C 3.026509 5.387669 7.027878 10.099282 2.552696 15 C 1.294373 4.905198 6.494147 8.864567 2.558478 16 C 5.506441 4.292003 4.672021 12.901742 2.568706 17 C 5.500311 3.695727 4.729609 12.215328 2.549987 18 C 1.380366 6.003920 7.746049 6.860265 4.438973 19 C 6.836778 5.210040 5.218858 14.201826 3.858688 20 C 6.832776 4.716163 5.267125 13.571433 3.841395 21 C 6.034427 2.196545 1.321286 12.220524 3.606518 22 C 2.310259 6.499728 7.947661 7.763659 4.817700 23 C 7.384756 5.360201 5.474093 14.481935 4.324253 24 C 2.458789 6.709678 8.583378 5.385937 5.545652 25 C 6.394138 1.319677 1.353617 11.693562 4.130881 26 C 3.742617 7.898457 9.660804 4.826412 6.834226 27 C 2.833881 6.489216 8.544407 4.828019 5.596232 28 C 4.876890 8.748251 10.576644 3.505720 7.929541 29 C 4.217166 7.495097 9.563903 3.506777 6.886742 30 C 5.069898 8.570829 10.535130 2.591270 7.955528 31 C 6.469612 9.701378 11.670367 1.157428 9.276436 32 H 3.324954 4.972410 6.095366 10.932455 2.140340 33 H 2.943018 2.741411 4.157405 9.412172 2.159262 34 H 4.036627 3.306757 3.916435 11.069170 2.190085 35 H 2.797773 5.294355 7.174476 9.316008 2.829231 36 H 4.062763 5.511804 6.988091 11.061821 2.770418 37 H 3.260702 6.392104 7.985262 10.147141 3.500217 38 H 3.783973 1.940630 4.073977 9.691632 1.941836 39 H 5.282372 3.550588 4.970842 11.523360 2.715782 40 H 7.563380 6.043108 5.768032 15.035114 4.718909 41 H 7.580678 5.294275 5.856857 13.992298 4.713364 42 H 6.379757 3.225871 2.149358 12.819397 4.014981 43 H 3.352576 7.361443 8.691599 7.730179 5.837369 44 H 7.104022 2.100444 2.149675 11.862906 4.965931 45 H 4.101938 8.321455 9.928218 5.627720 7.128786 46 H 2.453398 5.730553 7.872131 5.646261 4.809218 47 H 5.841969 9.704067 11.456516 3.487292 8.910248 48 H 4.845870 7.616731 9.747460 3.488952 7.208615 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077196 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391767 3.825869 4.481562 17 C 3.570614 3.639053 1.393805 3.635759 4.923977 18 C 3.676832 4.440480 5.910916 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845311 5.816621 20 C 4.740554 4.799801 2.435483 4.689439 6.171572 21 C 4.906255 2.534603 3.628644 6.128205 5.434298 22 C 3.915983 4.587304 6.197996 4.752703 2.437069 23 C 5.062494 5.077511 2.789383 5.183537 6.521021 24 C 4.943357 5.555368 7.045900 5.336030 3.586067 25 C 5.647308 3.482068 4.227175 6.576377 6.158370 26 C 6.168690 6.700474 8.340284 6.599773 4.727593 27 C 5.221016 5.785659 7.051781 5.389536 4.120838 28 C 7.358863 7.821056 9.440777 7.676095 5.973975 29 C 6.581535 7.050348 8.319530 6.659447 5.504700 30 C 7.539536 7.976977 9.435075 7.705158 6.302077 31 C 8.918547 9.301067 10.737505 9.016307 7.717572 32 H 1.092618 2.820457 2.629916 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148506 2.583267 34 H 2.761980 1.088466 2.830900 4.234243 3.117338 35 H 2.165059 4.180549 3.548281 1.089608 2.745076 36 H 2.173335 4.243958 2.709037 1.091597 3.443628 37 H 2.164290 4.701712 4.017145 1.092084 2.717123 38 H 3.225623 2.420312 2.734868 3.778455 3.760830 39 H 3.764698 3.876367 2.128195 3.649039 4.958606 40 H 5.137196 5.075627 3.422139 5.619741 6.451418 41 H 5.626341 5.709203 3.420811 5.397537 7.033211 42 H 5.096078 2.872842 3.941517 6.406550 5.613170 43 H 4.950037 5.467471 7.200227 5.791718 3.496165 44 H 6.496048 4.465614 5.023392 7.292469 6.999138 45 H 6.352850 6.887107 8.609797 6.898035 4.855231 46 H 4.568573 5.174379 6.202552 4.638843 3.713048 47 H 8.297407 8.728762 10.425956 8.646603 6.869735 48 H 7.043968 7.472226 8.564518 6.993446 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633060 6.826977 0.000000 19 C 1.381734 2.781346 7.990102 0.000000 20 C 2.750477 1.389601 8.157710 2.421299 0.000000 21 C 3.758079 4.310708 6.812300 4.515538 4.990883 22 C 6.652824 7.302863 1.365150 8.000022 8.562574 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907553 7.806811 1.474515 9.258154 9.173353 25 C 4.882512 4.336139 7.258642 5.549838 5.060479 26 C 9.118967 9.163337 2.508883 10.482208 10.525471 27 C 8.100505 7.582984 2.482650 9.404693 8.955345 28 C 10.311678 10.155812 3.777638 11.668601 11.532148 29 C 9.419451 8.749954 3.760813 10.707178 10.112926 30 C 10.450107 9.974547 4.269021 11.774566 11.348922 31 C 11.799234 11.195634 5.702845 13.109809 12.561119 32 H 2.730339 3.847398 4.308751 3.954217 4.807952 33 H 4.129571 4.489626 3.619955 5.458293 5.741312 34 H 2.886437 4.124120 4.769270 4.158716 5.113074 35 H 4.558236 3.852410 4.094876 5.580390 5.004148 36 H 3.371894 3.011341 5.346889 4.154562 3.853850 37 H 4.539828 4.635413 4.297722 5.500928 5.579136 38 H 4.019239 2.902832 4.940682 5.075032 4.221751 39 H 3.346577 1.082517 6.628939 3.863807 2.145902 40 H 2.150235 3.863638 8.634774 1.082349 3.406734 41 H 3.833451 2.163846 8.932697 3.394930 1.083091 42 H 3.696370 4.807716 7.076382 4.381806 5.368624 43 H 7.572330 8.342218 2.208862 8.907800 9.588272 44 H 5.767001 4.884358 7.970790 6.329742 5.514283 45 H 9.243717 9.554879 2.738305 10.607382 10.889561 46 H 7.335697 6.621414 2.669118 8.596833 7.983899 47 H 11.243925 11.186318 4.651801 12.608705 12.560760 48 H 9.755775 8.829176 4.627757 10.990592 10.160968 21 22 23 24 25 21 C 0.000000 22 C 6.877787 0.000000 23 C 5.057554 8.841447 0.000000 24 C 7.794963 2.536578 9.798870 0.000000 25 C 2.090439 7.684987 5.602170 7.940357 0.000000 26 C 8.856977 3.024693 11.097467 1.399334 9.079413 27 C 7.922940 3.767709 9.755946 1.398602 7.709010 28 C 9.882696 4.405923 12.201029 2.419729 9.891833 29 C 9.052208 4.948743 10.989687 2.419708 8.645936 30 C 9.974077 5.208877 12.155779 2.794668 9.697454 31 C 11.198724 6.619080 13.430811 4.228510 10.770656 32 H 4.946473 4.216074 4.823767 5.691125 6.037478 33 H 3.196439 3.838669 6.118600 4.634767 3.873736 34 H 2.646111 4.602972 5.098843 6.028128 4.138328 35 H 6.405435 4.860641 5.737949 4.898922 6.527631 36 H 6.158862 5.777568 4.330558 6.398317 6.582417 37 H 7.007856 4.626087 5.936660 5.362720 7.594299 38 H 3.697734 5.684345 5.121583 5.621491 3.161267 39 H 4.699155 7.294515 3.367809 7.439057 4.285020 40 H 5.021382 8.493835 2.159851 9.967296 6.293849 41 H 5.777351 9.439226 2.140006 9.853117 5.529345 42 H 1.080589 6.935168 5.160591 8.175319 3.149344 43 H 7.616461 1.079278 9.812367 2.940955 8.493878 44 H 3.134861 8.510263 6.188780 8.512330 1.080665 45 H 9.031800 2.728233 11.339622 2.159880 9.482154 46 H 7.297833 4.030398 8.850734 2.142379 6.971346 47 H 10.747608 5.066259 13.191200 3.402144 10.818961 48 H 9.357957 5.889139 11.141991 3.402306 8.719127 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806908 6.140778 8.073325 7.518205 8.387591 33 H 5.729824 4.912693 6.821070 6.148441 7.004308 34 H 7.064823 6.465917 8.276917 7.770607 8.591752 35 H 6.222882 4.700723 7.165014 5.885034 7.023175 36 H 7.680242 6.374540 8.740147 7.612948 8.713956 37 H 6.504178 5.571612 7.605270 6.821144 7.746596 38 H 6.953973 5.251549 7.800873 6.323503 7.529372 39 H 8.825431 7.036164 9.710171 8.110595 9.395183 40 H 11.131885 10.222932 12.367278 11.552777 12.563536 41 H 11.230165 9.506866 12.165146 10.587607 11.875888 42 H 9.166772 8.467313 10.273038 9.652285 10.497033 43 H 2.914282 4.308203 4.247702 5.307135 5.285077 44 H 9.651539 8.130538 10.352788 8.945675 10.031783 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323061 3.266363 0.000000 34 H 9.955436 2.609240 1.777474 0.000000 35 H 8.269956 3.056907 4.252499 4.737691 0.000000 36 H 9.998107 2.499119 4.718428 4.534226 1.773728 37 H 9.061787 2.475840 4.855542 4.874940 1.772307 38 H 8.696792 4.038326 2.602120 3.469907 3.476141 39 H 10.547042 4.309731 4.531628 4.586278 3.548047 40 H 13.925697 4.478116 6.132917 4.635864 6.449550 41 H 13.025613 5.787437 6.596932 6.114250 5.568008 42 H 11.768233 4.909009 3.577176 2.545420 6.839463 43 H 6.624429 5.149969 4.681315 5.387635 5.914992 44 H 11.007283 6.968968 4.770272 5.190431 7.125859 45 H 4.580117 6.836567 5.939335 7.089069 6.680836 46 H 4.595369 5.573766 4.417265 5.955226 3.853135 47 H 2.673004 8.950175 7.712385 9.118727 8.180621 48 H 2.673250 8.046652 6.631922 8.289563 6.106249 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979968 4.813310 0.000000 39 H 3.160106 4.704810 2.417811 0.000000 40 H 4.958592 6.145961 6.051969 4.946065 0.000000 41 H 4.520981 6.285806 4.772438 2.497970 4.292602 42 H 6.427918 7.183840 4.527288 5.369717 4.667913 43 H 6.811899 5.585121 6.679984 8.355052 9.333325 44 H 7.265418 8.341871 3.684972 4.668808 7.108445 45 H 7.984143 6.705900 7.484056 9.328871 11.167656 46 H 5.550933 4.969993 4.332614 6.017811 9.468342 47 H 9.722245 8.513564 8.833304 10.767386 13.269052 48 H 7.862450 7.240281 6.401375 8.083128 11.894718 41 42 43 44 45 41 H 0.000000 42 H 6.243824 0.000000 43 H 10.483842 7.600753 0.000000 44 H 5.794000 4.164927 9.321548 0.000000 45 H 11.664740 9.218016 2.254591 10.136850 0.000000 46 H 8.489386 7.909506 4.778127 7.366704 4.288358 47 H 13.215244 11.089511 4.697713 11.287658 2.452658 48 H 10.532413 10.049661 6.327496 8.898101 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747196 0.0627364 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4849239782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1331 384. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1331 384. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000571 -0.000002723 -0.000001900 2 9 0.000000375 -0.000002026 -0.000000363 3 9 -0.000000227 0.000001175 0.000000310 4 8 -0.000000268 0.000001299 0.000000559 5 7 0.000000037 -0.000000820 0.000002667 6 7 0.000000097 -0.000000253 -0.000001295 7 7 -0.000000183 0.000000351 0.000003404 8 7 -0.000000013 -0.000000915 0.000004796 9 7 -0.000000458 0.000002047 -0.000000542 10 6 -0.000000014 0.000000079 0.000000155 11 6 0.000000131 -0.000000348 -0.000001399 12 6 0.000000147 -0.000001117 0.000001222 13 6 -0.000000084 0.000000368 0.000000206 14 6 -0.000000085 0.000000947 -0.000002442 15 6 0.000000230 -0.000000904 -0.000001503 16 6 0.000000137 -0.000000671 -0.000000066 17 6 -0.000000340 0.000001725 0.000000519 18 6 0.000000270 -0.000001027 -0.000001500 19 6 0.000000087 -0.000000451 -0.000000022 20 6 -0.000000386 0.000002013 0.000000555 21 6 0.000000162 -0.000001643 0.000003547 22 6 0.000000527 -0.000002440 -0.000001823 23 6 -0.000000191 0.000000921 0.000000286 24 6 0.000000121 -0.000000390 -0.000001288 25 6 -0.000000198 0.000000282 0.000004602 26 6 0.000000231 -0.000001149 -0.000001586 27 6 -0.000000177 0.000000989 -0.000000772 28 6 0.000000127 -0.000000562 -0.000001284 29 6 -0.000000403 0.000001650 -0.000000681 30 6 -0.000000205 0.000000868 -0.000000892 31 6 0.000000027 0.000001642 -0.000000828 32 1 0.000000288 -0.000001173 -0.000001746 33 1 0.000000184 -0.000001257 0.000001265 34 1 0.000000368 -0.000002153 0.000000899 35 1 -0.000000252 0.000001779 -0.000002144 36 1 -0.000000163 0.000001363 -0.000002424 37 1 0.000000022 0.000000608 -0.000003552 38 1 -0.000000318 0.000001381 0.000001593 39 1 -0.000000502 0.000002565 0.000000709 40 1 0.000000251 -0.000001301 -0.000000240 41 1 -0.000000601 0.000003070 0.000000787 42 1 0.000000359 -0.000002607 0.000003237 43 1 0.000000687 -0.000003301 -0.000001991 44 1 -0.000000400 0.000001100 0.000005431 45 1 0.000000497 -0.000002231 -0.000001995 46 1 -0.000000266 0.000001597 -0.000000578 47 1 0.000000294 -0.000001107 -0.000001636 48 1 -0.000000490 0.000002752 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005431 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000027 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -4.32D-11 DEPred=-5.28D-12 R= 8.18D+00 Trust test= 8.18D+00 RLast= 1.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-9.02595953D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 -0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 -0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 -0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 0.00000 0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89635 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 -0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A40 2.04404 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2.11000 A59 2.24979 0.00000 0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 A61 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A62 2.13127 -0.00000 0.00000 -0.00000 -0.00000 2.13127 A63 2.12228 0.00000 0.00000 0.00000 0.00000 2.12228 A64 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A68 2.15804 0.00000 0.00000 -0.00000 -0.00000 2.15804 A69 2.10863 0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 -0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10835 0.00000 0.00000 0.00000 0.00000 2.10835 A73 2.07450 -0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A75 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A78 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A79 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A80 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A81 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A82 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00652 -0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.12155 -0.00000 0.00000 -0.00000 -0.00000 3.12155 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.13165 0.00000 0.00000 -0.00000 -0.00000 3.13165 D5 -2.81277 -0.00000 0.00000 0.00000 0.00000 -2.81276 D6 -0.73142 -0.00000 0.00000 0.00000 0.00000 -0.73142 D7 1.38945 0.00000 0.00000 0.00000 0.00000 1.38945 D8 3.11485 0.00000 0.00000 0.00000 0.00000 3.11485 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98063 -0.00000 0.00000 -0.00000 -0.00000 -0.98063 D11 1.10873 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0.00000 0.00000 0.00000 0.00000 3.13783 D30 -0.91078 -0.00000 0.00000 -0.00001 -0.00001 -0.91079 D31 1.25731 -0.00000 0.00000 -0.00001 -0.00001 1.25730 D32 -2.97768 -0.00000 0.00000 -0.00001 -0.00001 -2.97768 D33 -2.98016 -0.00000 0.00000 -0.00001 -0.00001 -2.98017 D34 -0.81208 -0.00000 0.00000 -0.00001 -0.00001 -0.81208 D35 1.23613 -0.00000 0.00000 -0.00001 -0.00001 1.23612 D36 1.18263 -0.00000 0.00000 -0.00001 -0.00001 1.18263 D37 -2.93247 -0.00000 0.00000 -0.00001 -0.00001 -2.93247 D38 -0.88426 -0.00000 0.00000 -0.00001 -0.00001 -0.88427 D39 1.16944 -0.00000 0.00000 -0.00000 -0.00000 1.16944 D40 -0.91659 -0.00000 0.00000 -0.00000 -0.00000 -0.91659 D41 -3.01852 0.00000 0.00000 -0.00000 -0.00000 -3.01852 D42 -3.06351 -0.00000 0.00000 -0.00000 -0.00000 -3.06352 D43 1.13364 -0.00000 0.00000 -0.00000 -0.00000 1.13364 D44 -0.96829 -0.00000 0.00000 -0.00000 -0.00000 -0.96829 D45 -0.95309 -0.00000 0.00000 -0.00000 -0.00000 -0.95309 D46 -3.03912 -0.00000 0.00000 -0.00000 -0.00000 -3.03912 D47 1.14213 -0.00000 0.00000 -0.00000 -0.00000 1.14213 D48 -3.09324 -0.00000 0.00000 -0.00000 -0.00000 -3.09324 D49 0.05333 -0.00000 0.00000 0.00000 0.00000 0.05333 D50 1.13171 0.00000 0.00000 0.00000 0.00000 1.13171 D51 -2.00490 0.00000 0.00000 0.00000 0.00000 -2.00490 D52 -0.98601 0.00000 0.00000 0.00000 0.00000 -0.98601 D53 2.16056 0.00000 0.00000 0.00000 0.00000 2.16056 D54 1.12514 -0.00000 0.00000 -0.00000 -0.00000 1.12514 D55 -0.97777 -0.00000 0.00000 -0.00000 -0.00000 -0.97777 D56 -3.06705 -0.00000 0.00000 -0.00000 -0.00000 -3.06705 D57 -1.07359 0.00000 0.00000 -0.00000 -0.00000 -1.07359 D58 3.10669 0.00000 0.00000 -0.00000 -0.00000 3.10669 D59 1.01741 0.00000 0.00000 -0.00000 -0.00000 1.01741 D60 -3.11878 -0.00000 0.00000 -0.00000 -0.00000 -3.11879 D61 1.06149 -0.00000 0.00000 -0.00000 -0.00000 1.06149 D62 -1.02779 -0.00000 0.00000 -0.00000 -0.00000 -1.02779 D63 1.94482 0.00000 0.00000 -0.00000 -0.00000 1.94482 D64 -1.22666 -0.00000 0.00000 -0.00000 -0.00000 -1.22666 D65 -2.15645 -0.00000 0.00000 -0.00000 -0.00000 -2.15645 D66 0.95526 -0.00000 0.00000 -0.00000 -0.00000 0.95525 D67 -0.09340 -0.00000 0.00000 -0.00000 -0.00000 -0.09340 D68 3.01831 -0.00000 0.00000 -0.00000 -0.00000 3.01830 D69 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D70 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D71 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D72 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D73 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D74 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D75 0.00346 -0.00000 0.00000 -0.00000 -0.00000 0.00346 D76 -3.12984 0.00000 0.00000 0.00000 0.00000 -3.12983 D77 -3.13914 0.00000 0.00000 0.00000 0.00000 -3.13914 D78 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D79 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13258 -0.00000 0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 -0.00000 0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D86 -3.13369 -0.00000 0.00000 0.00000 0.00000 -3.13369 D87 3.13832 0.00000 0.00000 -0.00000 -0.00000 3.13832 D88 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D89 -3.03102 0.00000 0.00000 0.00001 0.00001 -3.03101 D90 0.11129 0.00000 0.00000 0.00001 0.00001 0.11130 D91 0.11592 0.00000 0.00000 0.00001 0.00001 0.11593 D92 -3.02496 -0.00000 0.00000 0.00001 0.00001 -3.02495 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D95 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D96 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D100 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 -0.00000 0.00000 -0.00000 -0.00000 -3.13575 D102 0.01326 -0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D104 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D105 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D106 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D107 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D108 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13150 -0.00000 0.00000 -0.00000 -0.00000 3.13150 D112 -0.00646 -0.00000 0.00000 -0.00000 -0.00000 -0.00646 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D114 -3.13974 -0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D117 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D120 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.980719D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743806 2.565068 2 9 0 -3.543925 -1.092403 1.743300 3 9 0 -7.012252 -1.094057 -1.394685 4 8 0 -0.864933 0.257852 -1.278688 5 7 0 -2.114357 2.041051 0.697296 6 7 0 1.541059 -1.028284 0.241958 7 7 0 -1.823953 2.732791 -0.429181 8 7 0 -3.466248 3.759418 0.714509 9 7 0 8.629821 0.991745 -1.645835 10 6 0 -1.554007 -0.222495 -0.148047 11 6 0 -0.891251 -1.574419 0.258629 12 6 0 -1.417119 0.803481 1.000091 13 6 0 -3.033841 -0.459022 -0.479765 14 6 0 -0.807060 -2.534077 -0.932212 15 6 0 0.474441 -1.399988 0.874069 16 6 0 -3.958616 -0.880214 0.471235 17 6 0 -3.520142 -0.263882 -1.771325 18 6 0 2.646803 -0.984804 1.067094 19 6 0 -5.295198 -1.101255 0.199428 20 6 0 -4.854821 -0.472599 -2.096993 21 6 0 -3.096010 2.667816 1.360361 22 6 0 2.403129 -1.339550 2.362629 23 6 0 -5.719281 -0.887646 -1.100534 24 6 0 3.942761 -0.568976 0.499842 25 6 0 -2.662319 3.750484 -0.374481 26 6 0 5.123737 -0.629072 1.248052 27 6 0 4.000779 -0.101282 -0.816967 28 6 0 6.329854 -0.228299 0.701870 29 6 0 5.202491 0.301131 -1.373919 30 6 0 6.374314 0.240211 -0.615029 31 6 0 7.622258 0.655915 -1.185756 32 1 0 -1.536903 -2.014340 1.022447 33 1 0 -0.359617 1.030089 1.143031 34 1 0 -1.830315 0.414691 1.928999 35 1 0 -0.148687 -2.126413 -1.698763 36 1 0 -1.794585 -2.698510 -1.367345 37 1 0 -0.410356 -3.498488 -0.607886 38 1 0 -1.055017 1.212135 -1.357831 39 1 0 -2.820799 0.053054 -2.534420 40 1 0 -5.976135 -1.427381 0.974958 41 1 0 -5.224448 -0.319170 -3.103433 42 1 0 -3.498497 2.302271 2.294199 43 1 0 3.089274 -1.380390 3.194722 44 1 0 -2.688811 4.508230 -1.144518 45 1 0 5.108267 -0.998508 2.266811 46 1 0 3.087396 -0.056867 -1.396440 47 1 0 7.239430 -0.279229 1.288896 48 1 0 5.237986 0.663880 -2.394660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417496 0.000000 3 F 8.735704 4.677205 0.000000 4 O 4.623895 4.258239 6.295287 0.000000 5 N 5.099296 3.599489 6.180183 2.940301 0.000000 6 N 2.557119 5.302376 8.708734 3.123349 4.794811 7 N 5.967982 4.723355 6.518850 2.786881 1.353436 8 N 7.173846 4.960304 6.370170 4.795897 2.186479 9 N 9.346070 12.807420 15.782526 9.530150 11.046659 10 C 3.869291 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077867 6.358526 2.391914 3.841879 12 C 3.690874 2.944493 6.375039 2.407375 1.452379 13 C 5.021826 2.367145 4.131357 2.419988 2.912265 14 C 3.907882 4.089892 6.386858 2.813941 5.029525 15 C 1.747039 4.122794 7.828883 3.029310 4.309742 16 C 5.222606 1.354675 3.584979 3.732063 3.462107 17 C 6.261435 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228479 9.968432 4.402179 5.653423 19 C 6.520809 2.334647 2.342973 4.864077 4.498857 20 C 7.398282 4.104930 2.352436 4.137920 4.651519 21 C 5.973675 3.806115 6.089246 4.213100 1.340199 22 C 1.716439 5.984321 10.140369 5.146953 5.882982 23 C 7.482403 3.586292 1.341978 4.990851 4.980455 24 C 3.982001 7.607275 11.130016 5.192373 6.598477 25 C 7.103076 5.358710 6.590319 4.030715 2.090724 26 C 4.704289 8.694154 12.429099 6.560124 7.734526 27 C 4.972037 8.028689 11.072769 4.900747 6.654132 28 C 6.077263 9.966080 13.533546 7.478230 8.743836 29 C 6.288567 9.389291 12.294183 6.068326 7.800866 30 C 6.761108 10.281490 13.475470 7.269626 8.776261 31 C 8.190991 11.675599 14.740249 8.497029 10.013299 32 H 2.769562 2.323302 6.055485 3.302971 4.109181 33 H 3.307863 3.873643 7.430313 2.591605 2.073604 34 H 3.421668 2.289602 6.338428 3.353478 2.059810 35 H 4.373722 4.944149 6.947427 2.524716 5.193525 36 H 4.778758 3.913551 5.458853 3.100353 5.179617 37 H 3.806142 4.597453 7.070034 3.842747 5.940842 38 H 5.232120 4.595929 6.388155 0.976243 2.456185 39 H 6.478028 4.487078 4.492565 2.333284 3.859427 40 H 6.916155 2.572587 2.607653 5.834664 5.198119 41 H 8.356034 5.187761 2.591623 4.761094 5.448747 42 H 5.871195 3.439385 6.122857 4.886802 2.129362 43 H 2.452215 6.796241 11.098895 6.191203 6.709781 44 H 8.040887 6.359072 7.080984 4.627120 3.131972 45 H 4.434234 8.668524 12.661859 7.058904 7.991783 46 H 4.900545 7.409772 10.152767 3.966589 5.986922 47 H 6.776526 10.823515 14.525013 8.518313 9.655414 48 H 7.110702 9.865557 12.416064 6.217385 8.094056 6 7 8 9 10 6 N 0.000000 7 N 5.091112 0.000000 8 N 6.943955 2.249249 0.000000 9 N 7.608866 10.667375 12.631157 0.000000 10 C 3.221930 2.980876 4.500700 10.364753 0.000000 11 C 2.492924 4.460389 5.940391 10.043058 1.559592 12 C 3.561032 2.435276 3.608053 10.391216 1.545828 13 C 4.666331 3.413804 4.405508 11.811243 1.534891 14 C 3.026507 5.387673 7.027877 10.099278 2.552696 15 C 1.294373 4.905196 6.494148 8.864567 2.558478 16 C 5.506443 4.292009 4.672023 12.901743 2.568706 17 C 5.500306 3.695735 4.729610 12.215316 2.549987 18 C 1.380366 6.003917 7.746054 6.860265 4.438973 19 C 6.836779 5.210048 5.218862 14.201824 3.858688 20 C 6.832771 4.716172 5.267129 13.571419 3.841395 21 C 6.034434 2.196545 1.321286 12.220538 3.606517 22 C 2.310259 6.499723 7.947664 7.763660 4.817700 23 C 7.384754 5.360210 5.474097 14.481926 4.324253 24 C 2.458789 6.709675 8.583384 5.385937 5.545652 25 C 6.394138 1.319677 1.353617 11.693563 4.130882 26 C 3.742617 7.898458 9.660815 4.826412 6.834227 27 C 2.833881 6.489211 8.544408 4.828019 5.596230 28 C 4.876890 8.748252 10.576656 3.505721 7.929543 29 C 4.217166 7.495093 9.563907 3.506777 6.886741 30 C 5.069898 8.570827 10.535138 2.591270 7.955528 31 C 6.469612 9.701378 11.670377 1.157428 9.276436 32 H 3.324953 4.972411 6.095365 10.932454 2.140340 33 H 2.943026 2.741409 4.157405 9.412186 2.159262 34 H 4.036638 3.306757 3.916435 11.069186 2.190085 35 H 2.797771 5.294357 7.174475 9.316004 2.829231 36 H 4.062761 5.511810 6.988091 11.061817 2.770419 37 H 3.260699 6.392107 7.985261 10.147134 3.500217 38 H 3.783968 1.940631 4.073975 9.691626 1.941837 39 H 5.282364 3.550595 4.970843 11.523343 2.715781 40 H 7.563383 6.043116 5.768037 15.035115 4.718910 41 H 7.580671 5.294285 5.856861 13.992279 4.713363 42 H 6.379766 3.225871 2.149358 12.819417 4.014979 43 H 3.352576 7.361436 8.691602 7.730180 5.837369 44 H 7.104020 2.100444 2.149675 11.862901 4.965933 45 H 4.101937 8.321457 9.928233 5.627721 7.128788 46 H 2.453398 5.730545 7.872128 5.646261 4.809214 47 H 5.841969 9.704070 11.456532 3.487293 8.910249 48 H 4.845870 7.616725 9.747460 3.488951 7.208613 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077193 0.000000 15 C 1.508080 2.906744 3.876380 2.488182 0.000000 16 C 3.152118 3.094144 1.391766 3.825864 4.481566 17 C 3.570614 3.639054 1.393805 3.635755 4.923975 18 C 3.676832 4.440486 5.910917 4.280963 2.220089 19 C 4.429688 4.394153 2.446938 4.845304 5.816624 20 C 4.740553 4.799802 2.435483 4.689433 6.171571 21 C 4.906254 2.534603 3.628642 6.128203 5.434301 22 C 3.915983 4.587308 6.197998 4.752703 2.437069 23 C 5.062494 5.077512 2.789383 5.183530 6.521022 24 C 4.943356 5.555376 7.045899 5.336028 3.586066 25 C 5.647309 3.482068 4.227180 6.576379 6.158368 26 C 6.168689 6.700484 8.340284 6.599769 4.727593 27 C 5.221015 5.785665 7.051777 5.389535 4.120838 28 C 7.358863 7.821067 9.440777 7.676091 5.973975 29 C 6.581534 7.050356 8.319525 6.659445 5.504699 30 C 7.539536 7.976986 9.435072 7.705155 6.302077 31 C 8.918547 9.301077 10.737502 9.016304 7.717571 32 H 1.092618 2.820454 2.629919 2.150230 2.108304 33 H 2.801475 1.090914 3.464447 4.148508 2.583268 34 H 2.761980 1.088466 2.830900 4.234243 3.117344 35 H 2.165059 4.180551 3.548275 1.089608 2.745076 36 H 2.173335 4.243958 2.709033 1.091597 3.443627 37 H 2.164290 4.701712 4.017143 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778458 3.760825 39 H 3.764697 3.876368 2.128195 3.649037 4.958602 40 H 5.137196 5.075628 3.422139 5.619734 6.451422 41 H 5.626340 5.709204 3.420811 5.397531 7.033208 42 H 5.096077 2.872842 3.941513 6.406546 5.613175 43 H 4.950037 5.467474 7.200230 5.791717 3.496165 44 H 6.496049 4.465614 5.023398 7.292472 6.999135 45 H 6.352849 6.887119 8.609799 6.898029 4.855231 46 H 4.568572 5.174381 6.202545 4.638843 3.713048 47 H 8.297406 8.728775 10.425957 8.646598 6.869735 48 H 7.043967 7.472232 8.564511 6.993445 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633065 6.826973 0.000000 19 C 1.381734 2.781346 7.990106 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758078 4.310707 6.812308 4.515539 4.990883 22 C 6.652832 7.302861 1.365150 8.000029 8.562574 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907556 7.806804 1.474515 9.258156 9.173346 25 C 4.882518 4.336146 7.258641 5.549846 5.060488 26 C 9.118973 9.163331 2.508883 10.482213 10.525466 27 C 8.100504 7.582974 2.482649 9.404690 8.955333 28 C 10.311683 10.155805 3.777638 11.668605 11.532141 29 C 9.419450 8.749942 3.760813 10.707174 10.112913 30 C 10.450108 9.974537 4.269020 11.774565 11.348911 31 C 11.799235 11.195624 5.702845 13.109808 12.561106 32 H 2.730342 3.847401 4.308751 3.954221 4.807956 33 H 4.129572 4.489626 3.619962 5.458294 5.741314 34 H 2.886438 4.124121 4.769282 4.158717 5.113074 35 H 4.558230 3.852401 4.094875 5.580381 5.004136 36 H 3.371885 3.011339 5.346888 4.154551 3.853844 37 H 4.539825 4.635411 4.297719 5.500924 5.579132 38 H 4.019240 2.902833 4.940676 5.075033 4.221753 39 H 3.346577 1.082517 6.628931 3.863807 2.145902 40 H 2.150235 3.863638 8.634780 1.082349 3.406734 41 H 3.833451 2.163846 8.932691 3.394930 1.083091 42 H 3.696366 4.807712 7.076395 4.381803 5.368620 43 H 7.572339 8.342217 2.208862 8.907810 9.588273 44 H 5.767008 4.884367 7.970786 6.329752 5.514296 45 H 9.243726 9.554876 2.738305 10.607390 10.889559 46 H 7.335694 6.621401 2.669118 8.596827 7.983885 47 H 11.243931 11.186312 4.651801 12.608710 12.560754 48 H 9.755771 8.829162 4.627757 10.990586 10.160952 21 22 23 24 25 21 C 0.000000 22 C 6.877794 0.000000 23 C 5.057555 8.841451 0.000000 24 C 7.794974 2.536578 9.798867 0.000000 25 C 2.090439 7.684984 5.602179 7.940356 0.000000 26 C 8.856993 3.024693 11.097466 1.399334 9.079416 27 C 7.922946 3.767708 9.755938 1.398602 7.709006 28 C 9.882713 4.405924 12.201026 2.419729 9.891836 29 C 9.052216 4.948743 10.989678 2.419708 8.645932 30 C 9.974090 5.208877 12.155772 2.794668 9.697454 31 C 11.198738 6.619080 13.430804 4.228510 10.770657 32 H 4.946471 4.216075 4.823771 5.691125 6.037479 33 H 3.196440 3.838669 6.118601 4.634777 3.873735 34 H 2.646111 4.602982 5.098844 6.028142 4.138328 35 H 6.405434 4.860640 5.737938 4.898920 6.527632 36 H 6.158859 5.777567 4.330549 6.398315 6.582421 37 H 7.007855 4.626086 5.936655 5.362716 7.594301 38 H 3.697733 5.684338 5.121585 5.621485 3.161267 39 H 4.699153 7.294509 3.367809 7.439046 4.285025 40 H 5.021383 8.493845 2.159851 9.967301 6.293857 41 H 5.777351 9.439224 2.140006 9.853107 5.529355 42 H 1.080589 6.935181 5.160587 8.175335 3.149344 43 H 7.616468 1.079278 9.812372 2.940955 8.493874 44 H 3.134861 8.510256 6.188793 8.512325 1.080665 45 H 9.031819 2.728234 11.339625 2.159880 9.482160 46 H 7.297833 4.030397 8.850724 2.142379 6.971338 47 H 10.747628 5.066260 13.191199 3.402144 10.818967 48 H 9.357962 5.889138 11.141979 3.402306 8.719121 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806908 6.140778 8.073325 7.518205 8.387591 33 H 5.729836 4.912703 6.821084 6.148452 7.004321 34 H 7.064840 6.465927 8.276934 7.770619 8.591766 35 H 6.222878 4.700722 7.165010 5.885031 7.023171 36 H 7.680238 6.374539 8.740143 7.612946 8.713952 37 H 6.504171 5.571609 7.605263 6.821140 7.746590 38 H 6.953968 5.251540 7.800868 6.323496 7.529366 39 H 8.825421 7.036149 9.710159 8.110579 9.395169 40 H 11.131893 10.222932 12.367284 11.552776 12.563538 41 H 11.230156 9.506851 12.165134 10.587589 11.875872 42 H 9.166794 8.467324 10.273061 9.652298 10.497052 43 H 2.914283 4.308203 4.247703 5.307135 5.285077 44 H 9.651537 8.130529 10.352786 8.945667 10.031778 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792683 0.000000 33 H 8.323075 3.266357 0.000000 34 H 9.955452 2.609237 1.777474 0.000000 35 H 8.269952 3.056907 4.252504 4.737693 0.000000 36 H 9.998103 2.499118 4.718429 4.534223 1.773728 37 H 9.061781 2.475841 4.855543 4.874939 1.772307 38 H 8.696787 4.038326 2.602120 3.469907 3.476143 39 H 10.547027 4.309734 4.531629 4.586278 3.548039 40 H 13.925699 4.478119 6.132917 4.635865 6.449540 41 H 13.025596 5.787441 6.596934 6.114251 5.567996 42 H 11.768253 4.909005 3.577178 2.545420 6.839460 43 H 6.624430 5.149969 4.681314 5.387645 5.914992 44 H 11.007278 6.968969 4.770270 5.190431 7.125861 45 H 4.580118 6.836567 5.939347 7.089088 6.680832 46 H 4.595369 5.573765 4.417272 5.955233 3.853136 47 H 2.673005 8.950175 7.712400 9.118746 8.180615 48 H 2.673250 8.046652 6.631933 8.289572 6.106247 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979975 4.813312 0.000000 39 H 3.160109 4.704808 2.417812 0.000000 40 H 4.958580 6.145956 6.051970 4.946065 0.000000 41 H 4.520976 6.285802 4.772439 2.497970 4.292602 42 H 6.427911 7.183837 4.527285 5.369713 4.667910 43 H 6.811899 5.585121 6.679976 8.355046 9.333337 44 H 7.265425 8.341874 3.684973 4.668816 7.108456 45 H 7.984138 6.705891 7.484053 9.328863 11.167667 46 H 5.550934 4.969994 4.332603 6.017795 9.468338 47 H 9.722240 8.513556 8.833300 10.767375 13.269060 48 H 7.862449 7.240279 6.401367 8.083110 11.894713 41 42 43 44 45 41 H 0.000000 42 H 6.243820 0.000000 43 H 10.483841 7.600767 0.000000 44 H 5.794013 4.164927 9.321540 0.000000 45 H 11.664734 9.218041 2.254593 10.136851 0.000000 46 H 8.489369 7.909510 4.778126 7.366692 4.288358 47 H 13.215234 11.089538 4.697715 11.287658 2.452658 48 H 10.532392 10.049670 6.327496 8.898090 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747190 0.0627364 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4846444917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2335 1685. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3313 2885. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.25D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002731 -0.000001987 2 9 0.000000406 -0.000001981 -0.000000482 3 9 -0.000000275 0.000001191 0.000000332 4 8 -0.000000282 0.000001335 0.000000502 5 7 -0.000000038 -0.000000804 0.000002651 6 7 0.000000172 -0.000000147 -0.000001315 7 7 -0.000000205 0.000000317 0.000003322 8 7 -0.000000041 -0.000000838 0.000004825 9 7 -0.000000311 0.000002109 -0.000000546 10 6 -0.000000043 0.000000061 0.000000210 11 6 0.000000103 -0.000000277 -0.000001433 12 6 0.000000170 -0.000001149 0.000001215 13 6 -0.000000078 0.000000376 0.000000187 14 6 -0.000000079 0.000000925 -0.000002449 15 6 0.000000159 -0.000001018 -0.000001380 16 6 0.000000169 -0.000000735 0.000000103 17 6 -0.000000295 0.000001723 0.000000535 18 6 0.000000246 -0.000001089 -0.000001498 19 6 0.000000092 -0.000000432 -0.000000032 20 6 -0.000000441 0.000002018 0.000000547 21 6 0.000000299 -0.000001651 0.000003612 22 6 0.000000539 -0.000002419 -0.000001801 23 6 -0.000000148 0.000000930 0.000000248 24 6 0.000000140 -0.000000413 -0.000001294 25 6 -0.000000217 0.000000184 0.000004599 26 6 0.000000250 -0.000001151 -0.000001625 27 6 -0.000000153 0.000001005 -0.000000760 28 6 0.000000148 -0.000000495 -0.000001437 29 6 -0.000000215 0.000001661 -0.000000609 30 6 -0.000000121 0.000000904 -0.000000916 31 6 -0.000000381 0.000001498 -0.000000717 32 1 0.000000261 -0.000001179 -0.000001750 33 1 0.000000186 -0.000001245 0.000001274 34 1 0.000000359 -0.000002171 0.000000902 35 1 -0.000000250 0.000001785 -0.000002137 36 1 -0.000000160 0.000001358 -0.000002427 37 1 0.000000024 0.000000611 -0.000003549 38 1 -0.000000296 0.000001388 0.000001604 39 1 -0.000000511 0.000002560 0.000000710 40 1 0.000000245 -0.000001295 -0.000000246 41 1 -0.000000602 0.000003081 0.000000793 42 1 0.000000362 -0.000002589 0.000003234 43 1 0.000000689 -0.000003294 -0.000001988 44 1 -0.000000423 0.000001083 0.000005412 45 1 0.000000483 -0.000002230 -0.000001980 46 1 -0.000000283 0.000001586 -0.000000587 47 1 0.000000262 -0.000001094 -0.000001647 48 1 -0.000000499 0.000002737 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005412 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000040 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 2.73D-11 DEPred=-1.98D-12 R=-1.38D+01 Trust test=-1.38D+01 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-3.23429370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 -0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 -0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 -0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94246 0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 -0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 -0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 -0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 -0.00000 0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 -0.00000 0.00000 0.00000 0.00000 2.13087 A43 2.05873 0.00000 0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A46 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 -0.00000 0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 -0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A54 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A55 2.14383 0.00000 0.00000 0.00000 0.00000 2.14383 A56 2.21122 -0.00000 0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 0.00000 0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 -0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 -0.00000 0.00000 0.00000 0.00000 2.24979 A60 2.06847 -0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 0.00000 0.00000 0.00000 0.00000 2.13127 A63 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12228 A64 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A65 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A67 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 -0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10835 A73 2.07450 0.00000 0.00000 -0.00000 -0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A75 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09339 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.043044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747297 -1.743834 2.565053 2 9 0 -3.543907 -1.092397 1.743307 3 9 0 -7.012271 -1.094038 -1.394637 4 8 0 -0.864941 0.257833 -1.278713 5 7 0 -2.114339 2.041047 0.697275 6 7 0 1.541056 -1.028292 0.241951 7 7 0 -1.823954 2.732773 -0.429215 8 7 0 -3.466208 3.759431 0.714504 9 7 0 8.629817 0.991789 -1.645796 10 6 0 -1.554006 -0.222505 -0.148063 11 6 0 -0.891254 -1.574431 0.258613 12 6 0 -1.417103 0.803475 1.000069 13 6 0 -3.033845 -0.459026 -0.479766 14 6 0 -0.807062 -2.534088 -0.932229 15 6 0 0.474437 -1.400004 0.874056 16 6 0 -3.958612 -0.880210 0.471246 17 6 0 -3.520159 -0.263888 -1.771320 18 6 0 2.646798 -0.984815 1.067090 19 6 0 -5.295198 -1.101243 0.199455 20 6 0 -4.854843 -0.472597 -2.096973 21 6 0 -3.095967 2.667830 1.360359 22 6 0 2.403121 -1.339571 2.362622 23 6 0 -5.719294 -0.887635 -1.100503 24 6 0 3.942756 -0.568977 0.499846 25 6 0 -2.662307 3.750476 -0.374505 26 6 0 5.123729 -0.629074 1.248060 27 6 0 4.000777 -0.101271 -0.816959 28 6 0 6.329846 -0.228290 0.701887 29 6 0 5.202489 0.301152 -1.373902 30 6 0 6.374309 0.240232 -0.615008 31 6 0 7.622253 0.655948 -1.185725 32 1 0 -1.536908 -2.014351 1.022428 33 1 0 -0.359599 1.030080 1.142998 34 1 0 -1.830292 0.414691 1.928982 35 1 0 -0.148684 -2.126426 -1.698776 36 1 0 -1.794586 -2.698515 -1.367367 37 1 0 -0.410365 -3.498501 -0.607902 38 1 0 -1.055024 1.212116 -1.357859 39 1 0 -2.820823 0.053042 -2.534424 40 1 0 -5.976129 -1.427362 0.974994 41 1 0 -5.224481 -0.319169 -3.103408 42 1 0 -3.498436 2.302299 2.294210 43 1 0 3.089263 -1.380415 3.194717 44 1 0 -2.688809 4.508214 -1.144549 45 1 0 5.108257 -0.998519 2.266816 46 1 0 3.087396 -0.056856 -1.396435 47 1 0 7.239420 -0.279220 1.288916 48 1 0 5.237987 0.663911 -2.394640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417473 0.000000 3 F 8.735690 4.677205 0.000000 4 O 4.623908 4.258238 6.295288 0.000000 5 N 5.099301 3.599489 6.180177 2.940301 0.000000 6 N 2.557119 5.302361 8.708739 3.123357 4.794796 7 N 5.967997 4.723348 6.518830 2.786876 1.353436 8 N 7.173846 4.960313 6.370180 4.795903 2.186479 9 N 9.346069 12.807397 15.782543 9.530156 11.046620 10 C 3.869294 2.879879 5.666231 1.408512 2.480370 11 C 2.834292 3.077864 6.358527 2.391914 3.841879 12 C 3.690879 2.944492 6.375035 2.407375 1.452379 13 C 5.021820 2.367145 4.131356 2.419989 2.912264 14 C 3.907878 4.089901 6.386876 2.813934 5.029524 15 C 1.747038 4.122779 7.828881 3.029320 4.309738 16 C 5.222590 1.354674 3.584979 3.732064 3.462105 17 C 6.261433 3.611038 3.609139 2.750461 3.658280 18 C 2.535371 6.228457 9.968432 4.402191 5.653408 19 C 6.520791 2.334647 2.342973 4.864077 4.498853 20 C 7.398277 4.104931 2.352437 4.137921 4.651514 21 C 5.973671 3.806127 6.089260 4.213106 1.340199 22 C 1.716439 5.984296 10.140360 5.146966 5.882976 23 C 7.482391 3.586292 1.341979 4.990851 4.980450 24 C 3.982001 7.607252 11.130021 5.192383 6.598454 25 C 7.103086 5.358709 6.590308 4.030715 2.090724 26 C 4.704288 8.694128 12.429101 6.560135 7.734503 27 C 4.972037 8.028670 11.072783 4.900754 6.654102 28 C 6.077262 9.966054 13.533552 7.478239 8.743808 29 C 6.288567 9.389272 12.294200 6.068332 7.800832 30 C 6.761107 10.281467 13.475482 7.269633 8.776227 31 C 8.190990 11.675576 14.740264 8.497036 10.013262 32 H 2.769560 2.323298 6.055476 3.302971 4.109185 33 H 3.307878 3.873641 7.430310 2.591606 2.073605 34 H 3.421663 2.289599 6.338423 3.353478 2.059810 35 H 4.373717 4.944158 6.947456 2.524712 5.193523 36 H 4.778756 3.913570 5.458876 3.100338 5.179617 37 H 3.806137 4.597457 7.070047 3.842743 5.940842 38 H 5.232135 4.595928 6.388153 0.976243 2.456186 39 H 6.478032 4.487078 4.492565 2.333286 3.859425 40 H 6.916133 2.572588 2.607652 5.834665 5.198115 41 H 8.356031 5.187761 2.591623 4.761096 5.448742 42 H 5.871184 3.439407 6.122886 4.886810 2.129362 43 H 2.452215 6.796212 11.098882 6.191217 6.709776 44 H 8.040900 6.359068 7.080966 4.627119 3.131972 45 H 4.434232 8.668496 12.661855 7.058916 7.991765 46 H 4.900546 7.409758 10.152784 3.966593 5.986891 47 H 6.776525 10.823487 14.525016 8.518323 9.655386 48 H 7.110702 9.865540 12.416086 6.217389 8.094018 6 7 8 9 10 6 N 0.000000 7 N 5.091107 0.000000 8 N 6.943939 2.249248 0.000000 9 N 7.608867 10.667354 12.631100 0.000000 10 C 3.221927 2.980870 4.500706 10.364746 0.000000 11 C 2.492925 4.460386 5.940396 10.043060 1.559592 12 C 3.561014 2.435276 3.608054 10.391182 1.545828 13 C 4.666332 3.413792 4.405519 11.811245 1.534891 14 C 3.026513 5.387664 7.027885 10.099291 2.552696 15 C 1.294373 4.905198 6.494144 8.864567 2.558479 16 C 5.506437 4.291997 4.672034 12.901736 2.568706 17 C 5.500315 3.695718 4.729622 12.215335 2.549987 18 C 1.380366 6.003917 7.746033 6.860265 4.438971 19 C 6.836775 5.210033 5.218873 14.201824 3.858688 20 C 6.832780 4.716153 5.267140 13.571443 3.841396 21 C 6.034413 2.196545 1.321286 12.220479 3.606524 22 C 2.310259 6.499732 7.947650 7.763659 4.817700 23 C 7.384758 5.360192 5.474109 14.481940 4.324253 24 C 2.458789 6.709669 8.583353 5.385937 5.545649 25 C 6.394130 1.319677 1.353617 11.693528 4.130882 26 C 3.742617 7.898454 9.660781 4.826412 6.834223 27 C 2.833882 6.489195 8.544370 4.828019 5.596225 28 C 4.876890 8.748243 10.576614 3.505720 7.929538 29 C 4.217167 7.495073 9.563861 3.506777 6.886735 30 C 5.069898 8.570811 10.535091 2.591270 7.955523 31 C 6.469613 9.701358 11.670324 1.157428 9.276430 32 H 3.324954 4.972409 6.095373 10.932456 2.140340 33 H 2.943003 2.741415 4.157401 9.412143 2.159263 34 H 4.036615 3.306757 3.916435 11.069145 2.190084 35 H 2.797775 5.294349 7.174482 9.316016 2.829232 36 H 4.062765 5.511795 6.988102 11.061829 2.770416 37 H 3.260709 6.392100 7.985268 10.147158 3.500217 38 H 3.783973 1.940626 4.073980 9.691625 1.941836 39 H 5.282379 3.550579 4.970853 11.523371 2.715782 40 H 7.563377 6.043102 5.768047 15.035108 4.718909 41 H 7.580685 5.294265 5.856872 13.992313 4.713364 42 H 6.379740 3.225871 2.149358 12.819345 4.014990 43 H 3.352576 7.361448 8.691587 7.730178 5.837370 44 H 7.104016 2.100444 2.149676 11.862875 4.965930 45 H 4.101937 8.321459 9.928203 5.627721 7.128786 46 H 2.453399 5.730524 7.872093 5.646261 4.809209 47 H 5.841969 9.704063 11.456488 3.487292 8.910245 48 H 4.845871 7.616699 9.747412 3.488952 7.208606 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529362 0.000000 14 C 1.531709 3.904517 3.077201 0.000000 15 C 1.508080 2.906738 3.876379 2.488182 0.000000 16 C 3.152117 3.094142 1.391767 3.825875 4.481558 17 C 3.570615 3.639052 1.393805 3.635764 4.923979 18 C 3.676832 4.440469 5.910915 4.280966 2.220089 19 C 4.429688 4.394150 2.446938 4.845319 5.816617 20 C 4.740555 4.799800 2.435483 4.689446 6.171574 21 C 4.906259 2.534603 3.628657 6.128213 5.434294 22 C 3.915983 4.587299 6.197994 4.752704 2.437069 23 C 5.062495 5.077509 2.789383 5.183546 6.521020 24 C 4.943357 5.555352 7.045898 5.336035 3.586067 25 C 5.647309 3.482068 4.227177 6.576377 6.158369 26 C 6.168690 6.700462 8.340283 6.599775 4.727593 27 C 5.221017 5.785636 7.051779 5.389545 4.120839 28 C 7.358863 7.821041 9.440776 7.676099 5.973975 29 C 6.581536 7.050324 8.319528 6.659457 5.504700 30 C 7.539537 7.976956 9.435073 7.705165 6.302077 31 C 8.918548 9.301044 10.737503 9.016316 7.717572 32 H 1.092618 2.820461 2.629913 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148503 2.583264 34 H 2.761979 1.088466 2.830898 4.234244 3.117333 35 H 2.165059 4.180547 3.548290 1.089608 2.745075 36 H 2.173335 4.243958 2.709042 1.091597 3.443628 37 H 2.164289 4.701712 4.017147 1.092084 2.717124 38 H 3.225623 2.420312 2.734867 3.778451 3.760834 39 H 3.764699 3.876367 2.128195 3.649041 4.958610 40 H 5.137196 5.075626 3.422139 5.619750 6.451413 41 H 5.626342 5.709201 3.420811 5.397544 7.033214 42 H 5.096086 2.872842 3.941536 6.406563 5.613164 43 H 4.950037 5.467467 7.200224 5.791718 3.496165 44 H 6.496047 4.465614 5.023391 7.292467 6.999138 45 H 6.352849 6.887101 8.609796 6.898033 4.855230 46 H 4.568574 5.174352 6.202549 4.638855 3.713049 47 H 8.297406 8.728749 10.425955 8.646606 6.869735 48 H 7.043970 7.472198 8.564515 6.993458 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633054 6.826981 0.000000 19 C 1.381734 2.781346 7.990097 0.000000 20 C 2.750478 1.389601 8.157713 2.421299 0.000000 21 C 3.758093 4.310721 6.812281 4.515554 4.990898 22 C 6.652816 7.302864 1.365150 8.000014 8.562575 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907547 7.806816 1.474515 9.258150 9.173358 25 C 4.882515 4.336141 7.258634 5.549840 5.060479 26 C 9.118960 9.163341 2.508883 10.482203 10.525476 27 C 8.100499 7.582989 2.482650 9.404690 8.955352 28 C 10.311671 10.155817 3.777638 11.668597 11.532154 29 C 9.419446 8.749960 3.760813 10.707175 10.112935 30 C 10.450100 9.974552 4.269020 11.774562 11.348930 31 C 11.799228 11.195641 5.702845 13.109806 12.561127 32 H 2.730335 3.847394 4.308751 3.954213 4.807948 33 H 4.129570 4.489626 3.619942 5.458292 5.741312 34 H 2.886435 4.124118 4.769256 4.158713 5.113071 35 H 4.558246 3.852422 4.094876 5.580402 5.004163 36 H 3.371905 3.011344 5.346891 4.154575 3.853857 37 H 4.539831 4.635416 4.297727 5.500933 5.579141 38 H 4.019239 2.902831 4.940685 5.075031 4.221750 39 H 3.346577 1.082517 6.628946 3.863807 2.145903 40 H 2.150235 3.863638 8.634766 1.082349 3.406734 41 H 3.833451 2.163846 8.932703 3.394930 1.083091 42 H 3.696393 4.807735 7.076358 4.381832 5.368647 43 H 7.572321 8.342219 2.208862 8.907790 9.588271 44 H 5.767001 4.884356 7.970785 6.329741 5.514280 45 H 9.243710 9.554883 2.738304 10.607376 10.889564 46 H 7.335692 6.621419 2.669118 8.596831 7.983907 47 H 11.243918 11.186323 4.651801 12.608700 12.560766 48 H 9.755770 8.829182 4.627757 10.990591 10.160978 21 22 23 24 25 21 C 0.000000 22 C 6.877774 0.000000 23 C 5.057570 8.841443 0.000000 24 C 7.794936 2.536578 9.798871 0.000000 25 C 2.090439 7.684986 5.602171 7.940341 0.000000 26 C 8.856952 3.024692 11.097466 1.399334 9.079402 27 C 7.922904 3.767708 9.755949 1.398602 7.708982 28 C 9.882665 4.405923 12.201030 2.419729 9.891816 29 C 9.052167 4.948742 10.989691 2.419708 8.645903 30 C 9.974038 5.208876 12.155782 2.794668 9.697427 31 C 11.198682 6.619079 13.430815 4.228510 10.770625 32 H 4.946482 4.216074 4.823762 5.691126 6.037481 33 H 3.196433 3.838665 6.118599 4.634747 3.873737 34 H 2.646111 4.602963 5.098839 6.028110 4.138328 35 H 6.405441 4.860639 5.737964 4.898925 6.527631 36 H 6.158875 5.777568 4.330570 6.398321 6.582416 37 H 7.007863 4.626089 5.936666 5.362730 7.594299 38 H 3.697737 5.684352 5.121582 5.621491 3.161268 39 H 4.699166 7.294520 3.367809 7.439066 4.285020 40 H 5.021397 8.493824 2.159850 9.967289 6.293851 41 H 5.777365 9.439229 2.140006 9.853125 5.529345 42 H 1.080589 6.935148 5.160617 8.175287 3.149344 43 H 7.616445 1.079278 9.812361 2.940954 8.493877 44 H 3.134861 8.510264 6.188777 8.512318 1.080665 45 H 9.031782 2.728233 11.339620 2.159880 9.482151 46 H 7.297795 4.030397 8.850738 2.142379 6.971313 47 H 10.747578 5.066258 13.191200 3.402144 10.818947 48 H 9.357911 5.889138 11.141997 3.402306 8.719087 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806908 6.140779 8.073325 7.518206 8.387592 33 H 5.729810 4.912663 6.821052 6.148410 7.004282 34 H 7.064808 6.465893 8.276898 7.770582 8.591729 35 H 6.222882 4.700732 7.165016 5.885043 7.023181 36 H 7.680243 6.374548 8.740150 7.612956 8.713962 37 H 6.504184 5.571628 7.605279 6.821162 7.746611 38 H 6.953976 5.251541 7.800874 6.323494 7.529367 39 H 8.825440 7.036173 9.710180 8.110604 9.395193 40 H 11.131877 10.222928 12.367270 11.552773 12.563530 41 H 11.230173 9.506878 12.165156 10.587620 11.875900 42 H 9.166740 8.467273 10.272999 9.652240 10.496989 43 H 2.914282 4.308202 4.247701 5.307134 5.285076 44 H 9.651532 8.130513 10.352775 8.945645 10.031760 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323034 3.266367 0.000000 34 H 9.955412 2.609244 1.777474 0.000000 35 H 8.269963 3.056907 4.252492 4.737690 0.000000 36 H 9.998114 2.499120 4.718425 4.534230 1.773728 37 H 9.061803 2.475839 4.855540 4.874940 1.772307 38 H 8.696786 4.038326 2.602122 3.469907 3.476139 39 H 10.547053 4.309727 4.531629 4.586276 3.548057 40 H 13.925691 4.478112 6.132915 4.635861 6.449562 41 H 13.025627 5.787432 6.596932 6.114247 5.568023 42 H 11.768184 4.909022 3.577168 2.545420 6.839472 43 H 6.624428 5.149968 4.681313 5.387626 5.914991 44 H 11.007255 6.968969 4.770274 5.190431 7.125858 45 H 4.580118 6.836566 5.939329 7.089059 6.680833 46 H 4.595369 5.573767 4.417230 5.955200 3.853148 47 H 2.673004 8.950175 7.712370 9.118710 8.180621 48 H 2.673250 8.046654 6.631887 8.289535 6.106261 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979960 4.813308 0.000000 39 H 3.160103 4.704811 2.417810 0.000000 40 H 4.958607 6.145967 6.051968 4.946065 0.000000 41 H 4.520986 6.285811 4.772437 2.497970 4.292602 42 H 6.427939 7.183852 4.527292 5.369732 4.667940 43 H 6.811900 5.585123 6.679991 8.355057 9.333312 44 H 7.265413 8.341869 3.684972 4.668805 7.108445 45 H 7.984141 6.705900 7.484063 9.328879 11.167646 46 H 5.550942 4.970014 4.332600 6.017820 9.468339 47 H 9.722247 8.513571 8.833306 10.767396 13.269043 48 H 7.862460 7.240302 6.401361 8.083138 11.894715 41 42 43 44 45 41 H 0.000000 42 H 6.243846 0.000000 43 H 10.483844 7.600729 0.000000 44 H 5.793995 4.164927 9.321551 0.000000 45 H 11.664746 9.217989 2.254591 10.136852 0.000000 46 H 8.489398 7.909467 4.778126 7.366672 4.288357 47 H 13.215254 11.089473 4.697713 11.287649 2.452658 48 H 10.532428 10.049613 6.327495 8.898061 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747195 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4852467686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 -0.000000 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 861. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2313 1079. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000624 -0.000002690 -0.000001717 2 9 0.000000363 -0.000002104 -0.000000134 3 9 -0.000000202 0.000001157 0.000000270 4 8 -0.000000256 0.000001307 0.000000634 5 7 0.000000233 -0.000000787 0.000002678 6 7 -0.000000150 -0.000000448 -0.000001315 7 7 -0.000000075 0.000000449 0.000003663 8 7 -0.000000134 -0.000001101 0.000004741 9 7 -0.000000542 0.000001966 -0.000000538 10 6 -0.000000043 0.000000078 0.000000068 11 6 0.000000163 -0.000000453 -0.000001397 12 6 0.000000159 -0.000001128 0.000001256 13 6 -0.000000099 0.000000319 0.000000338 14 6 -0.000000124 0.000001005 -0.000002385 15 6 0.000000345 -0.000000703 -0.000001762 16 6 0.000000154 -0.000000533 -0.000000532 17 6 -0.000000355 0.000001722 0.000000540 18 6 0.000000375 -0.000000898 -0.000001343 19 6 0.000000020 -0.000000486 -0.000000076 20 6 -0.000000302 0.000002027 0.000000518 21 6 -0.000000062 -0.000001538 0.000003365 22 6 0.000000463 -0.000002512 -0.000001880 23 6 -0.000000215 0.000000869 0.000000500 24 6 0.000000073 -0.000000370 -0.000001298 25 6 -0.000000144 0.000000337 0.000004583 26 6 0.000000244 -0.000001129 -0.000001571 27 6 -0.000000165 0.000000992 -0.000000808 28 6 0.000000171 -0.000000549 -0.000001361 29 6 -0.000000458 0.000001642 -0.000000698 30 6 -0.000000233 0.000000792 -0.000000776 31 6 0.000000177 0.000001742 -0.000000864 32 1 0.000000317 -0.000001179 -0.000001736 33 1 0.000000188 -0.000001277 0.000001230 34 1 0.000000402 -0.000002080 0.000000893 35 1 -0.000000253 0.000001766 -0.000002153 36 1 -0.000000169 0.000001362 -0.000002422 37 1 0.000000033 0.000000592 -0.000003569 38 1 -0.000000349 0.000001355 0.000001554 39 1 -0.000000518 0.000002589 0.000000697 40 1 0.000000273 -0.000001309 -0.000000234 41 1 -0.000000599 0.000003068 0.000000778 42 1 0.000000345 -0.000002652 0.000003232 43 1 0.000000676 -0.000003326 -0.000001988 44 1 -0.000000400 0.000001116 0.000005482 45 1 0.000000514 -0.000002229 -0.000001982 46 1 -0.000000268 0.000001606 -0.000000579 47 1 0.000000287 -0.000001121 -0.000001639 48 1 -0.000000484 0.000002743 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005482 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000110 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 3.00D-11 DEPred=-1.04D-11 R=-2.88D+00 Trust test=-2.88D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.97584494D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21630 0.78370 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 0.00000 2.92119 R18 2.90052 0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 0.00000 -0.00000 0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.430748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743813 2.565062 2 9 0 -3.543917 -1.092401 1.743302 3 9 0 -7.012259 -1.094049 -1.394667 4 8 0 -0.864936 0.257849 -1.278697 5 7 0 -2.114353 2.041049 0.697290 6 7 0 1.541059 -1.028286 0.241955 7 7 0 -1.823957 2.732787 -0.429191 8 7 0 -3.466244 3.759417 0.714507 9 7 0 8.629824 0.991754 -1.645821 10 6 0 -1.554006 -0.222496 -0.148053 11 6 0 -0.891251 -1.574421 0.258622 12 6 0 -1.417114 0.803480 1.000084 13 6 0 -3.033842 -0.459022 -0.479765 14 6 0 -0.807059 -2.534078 -0.932219 15 6 0 0.474440 -1.399992 0.874064 16 6 0 -3.958614 -0.880212 0.471239 17 6 0 -3.520148 -0.263882 -1.771322 18 6 0 2.646802 -0.984807 1.067093 19 6 0 -5.295197 -1.101251 0.199438 20 6 0 -4.854829 -0.472596 -2.096985 21 6 0 -3.096002 2.667817 1.360360 22 6 0 2.403127 -1.339556 2.362627 23 6 0 -5.719285 -0.887641 -1.100522 24 6 0 3.942760 -0.568977 0.499843 25 6 0 -2.662322 3.750479 -0.374488 26 6 0 5.123735 -0.629071 1.248056 27 6 0 4.000781 -0.101282 -0.816965 28 6 0 6.329852 -0.228296 0.701877 29 6 0 5.202493 0.301133 -1.373915 30 6 0 6.374315 0.240215 -0.615021 31 6 0 7.622260 0.655921 -1.185745 32 1 0 -1.536904 -2.014342 1.022439 33 1 0 -0.359611 1.030089 1.143019 34 1 0 -1.830306 0.414691 1.928993 35 1 0 -0.148685 -2.126414 -1.698769 36 1 0 -1.794584 -2.698510 -1.367354 37 1 0 -0.410357 -3.498489 -0.607894 38 1 0 -1.055020 1.212132 -1.357840 39 1 0 -2.820808 0.053053 -2.534421 40 1 0 -5.976131 -1.427375 0.974971 41 1 0 -5.224461 -0.319167 -3.103423 42 1 0 -3.498483 2.302275 2.294202 43 1 0 3.089270 -1.380398 3.194720 44 1 0 -2.688820 4.508222 -1.144527 45 1 0 5.108264 -0.998507 2.266814 46 1 0 3.087400 -0.056869 -1.396441 47 1 0 7.239427 -0.279224 1.288905 48 1 0 5.237991 0.663882 -2.394656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417486 0.000000 3 F 8.735698 4.677205 0.000000 4 O 4.623900 4.258238 6.295288 0.000000 5 N 5.099297 3.599487 6.180178 2.940301 0.000000 6 N 2.557119 5.302370 8.708737 3.123354 4.794808 7 N 5.967987 4.723351 6.518841 2.786880 1.353436 8 N 7.173846 4.960302 6.370162 4.795898 2.186479 9 N 9.346070 12.807413 15.782535 9.530156 11.046652 10 C 3.869291 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077865 6.358526 2.391914 3.841879 12 C 3.690875 2.944492 6.375037 2.407375 1.452379 13 C 5.021823 2.367145 4.131357 2.419989 2.912263 14 C 3.907881 4.089895 6.386865 2.813939 5.029524 15 C 1.747038 4.122788 7.828882 3.029314 4.309741 16 C 5.222599 1.354674 3.584979 3.732063 3.462104 17 C 6.261434 3.611038 3.609139 2.750460 3.658280 18 C 2.535371 6.228470 9.968433 4.402185 5.653420 19 C 6.520802 2.334647 2.342973 4.864077 4.498853 20 C 7.398280 4.104930 2.352436 4.137921 4.651515 21 C 5.973673 3.806115 6.089242 4.213101 1.340199 22 C 1.716439 5.984311 10.140366 5.146958 5.882981 23 C 7.482398 3.586292 1.341979 4.990851 4.980451 24 C 3.982001 7.607266 11.130019 5.192378 6.598473 25 C 7.103080 5.358706 6.590308 4.030714 2.090724 26 C 4.704288 8.694144 12.429100 6.560129 7.734521 27 C 4.972037 8.028683 11.072776 4.900753 6.654128 28 C 6.077263 9.966071 13.533549 7.478235 8.743830 29 C 6.288567 9.389285 12.294191 6.068331 7.800861 30 C 6.761108 10.281482 13.475476 7.269631 8.776255 31 C 8.190991 11.675592 14.740257 8.497035 10.013292 32 H 2.769561 2.323300 6.055481 3.302971 4.109182 33 H 3.307869 3.873643 7.430311 2.591605 2.073604 34 H 3.421664 2.289601 6.338427 3.353478 2.059810 35 H 4.373721 4.944151 6.947438 2.524715 5.193525 36 H 4.778758 3.913558 5.458862 3.100349 5.179617 37 H 3.806141 4.597454 7.070039 3.842746 5.940842 38 H 5.232125 4.595929 6.388154 0.976243 2.456186 39 H 6.478030 4.487078 4.492565 2.333285 3.859425 40 H 6.916146 2.572587 2.607652 5.834664 5.198115 41 H 8.356033 5.187761 2.591623 4.761095 5.448744 42 H 5.871190 3.439386 6.122858 4.886803 2.129362 43 H 2.452215 6.796229 11.098890 6.191209 6.709781 44 H 8.040892 6.359067 7.080970 4.627119 3.131971 45 H 4.434233 8.668512 12.661857 7.058909 7.991777 46 H 4.900546 7.409769 10.152775 3.966594 5.986919 47 H 6.776525 10.823504 14.525015 8.518318 9.655407 48 H 7.110702 9.865553 12.416075 6.217391 8.094052 6 7 8 9 10 6 N 0.000000 7 N 5.091113 0.000000 8 N 6.943953 2.249249 0.000000 9 N 7.608866 10.667376 12.631150 0.000000 10 C 3.221929 2.980874 4.500700 10.364753 0.000000 11 C 2.492925 4.460388 5.940391 10.043059 1.559592 12 C 3.561027 2.435276 3.608053 10.391208 1.545828 13 C 4.666332 3.413799 4.405506 11.811246 1.534891 14 C 3.026509 5.387670 7.027877 10.099281 2.552696 15 C 1.294373 4.905197 6.494147 8.864567 2.558478 16 C 5.506441 4.292004 4.672020 12.901742 2.568706 17 C 5.500311 3.695728 4.729607 12.215326 2.549987 18 C 1.380366 6.003920 7.746051 6.860265 4.438973 19 C 6.836778 5.210041 5.218856 14.201826 3.858688 20 C 6.832775 4.716164 5.267123 13.571431 3.841395 21 C 6.034429 2.196545 1.321286 12.220528 3.606518 22 C 2.310259 6.499727 7.947662 7.763660 4.817700 23 C 7.384756 5.360202 5.474091 14.481934 4.324253 24 C 2.458789 6.709678 8.583380 5.385937 5.545652 25 C 6.394139 1.319677 1.353617 11.693563 4.130880 26 C 3.742617 7.898460 9.660809 4.826412 6.834226 27 C 2.833881 6.489213 8.544405 4.828019 5.596230 28 C 4.876890 8.748253 10.576650 3.505721 7.929542 29 C 4.217166 7.495095 9.563903 3.506777 6.886741 30 C 5.069898 8.570829 10.535133 2.591270 7.955528 31 C 6.469612 9.701379 11.670370 1.157428 9.276436 32 H 3.324954 4.972410 6.095365 10.932455 2.140340 33 H 2.943020 2.741410 4.157405 9.412175 2.159262 34 H 4.036630 3.306757 3.916435 11.069174 2.190085 35 H 2.797773 5.294355 7.174475 9.316008 2.829231 36 H 4.062762 5.511805 6.988091 11.061820 2.770418 37 H 3.260701 6.392105 7.985261 10.147140 3.500217 38 H 3.783972 1.940630 4.073976 9.691631 1.941837 39 H 5.282371 3.550589 4.970840 11.523357 2.715782 40 H 7.563381 6.043109 5.768031 15.035114 4.718909 41 H 7.580677 5.294276 5.856856 13.992295 4.713363 42 H 6.379759 3.225871 2.149358 12.819402 4.014980 43 H 3.352576 7.361441 8.691600 7.730180 5.837369 44 H 7.104022 2.100444 2.149675 11.862906 4.965931 45 H 4.101937 8.321459 9.928226 5.627721 7.128788 46 H 2.453398 5.730547 7.872127 5.646261 4.809215 47 H 5.841969 9.704071 11.456524 3.487292 8.910249 48 H 4.845870 7.616726 9.747457 3.488952 7.208614 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529362 0.000000 14 C 1.531709 3.904518 3.077196 0.000000 15 C 1.508080 2.906742 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825868 4.481563 17 C 3.570614 3.639053 1.393805 3.635758 4.923977 18 C 3.676832 4.440481 5.910916 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845309 5.816621 20 C 4.740554 4.799801 2.435483 4.689438 6.171572 21 C 4.906254 2.534603 3.628642 6.128204 5.434299 22 C 3.915983 4.587305 6.197996 4.752703 2.437069 23 C 5.062494 5.077511 2.789383 5.183536 6.521022 24 C 4.943357 5.555370 7.045899 5.336030 3.586067 25 C 5.647308 3.482067 4.227175 6.576377 6.158370 26 C 6.168689 6.700477 8.340284 6.599771 4.727593 27 C 5.221016 5.785659 7.051780 5.389537 4.120838 28 C 7.358863 7.821060 9.440777 7.676094 5.973975 29 C 6.581535 7.050349 8.319528 6.659447 5.504700 30 C 7.539536 7.976979 9.435075 7.705157 6.302077 31 C 8.918547 9.301069 10.737504 9.016307 7.717572 32 H 1.092618 2.820457 2.629917 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148507 2.583268 34 H 2.761980 1.088466 2.830900 4.234243 3.117340 35 H 2.165059 4.180550 3.548280 1.089608 2.745076 36 H 2.173335 4.243958 2.709037 1.091597 3.443628 37 H 2.164289 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778456 3.760829 39 H 3.764698 3.876367 2.128195 3.649039 4.958606 40 H 5.137196 5.075626 3.422139 5.619740 6.451419 41 H 5.626341 5.709203 3.420811 5.397536 7.033211 42 H 5.096078 2.872842 3.941515 6.406548 5.613171 43 H 4.950037 5.467472 7.200228 5.791718 3.496165 44 H 6.496047 4.465614 5.023392 7.292469 6.999137 45 H 6.352849 6.887112 8.609798 6.898032 4.855231 46 H 4.568573 5.174376 6.202549 4.638845 3.713048 47 H 8.297406 8.728767 10.425957 8.646601 6.869735 48 H 7.043968 7.472226 8.564516 6.993447 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633061 6.826977 0.000000 19 C 1.381734 2.781346 7.990103 0.000000 20 C 2.750477 1.389601 8.157709 2.421299 0.000000 21 C 3.758077 4.310707 6.812302 4.515537 4.990882 22 C 6.652825 7.302862 1.365150 8.000023 8.562574 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907553 7.806810 1.474515 9.258154 9.173352 25 C 4.882513 4.336139 7.258643 5.549839 5.060479 26 C 9.118968 9.163336 2.508883 10.482209 10.525470 27 C 8.100504 7.582982 2.482650 9.404692 8.955342 28 C 10.311679 10.155811 3.777638 11.668602 11.532147 29 C 9.419451 8.749951 3.760813 10.707176 10.112923 30 C 10.450107 9.974545 4.269020 11.774565 11.348920 31 C 11.799234 11.195632 5.702845 13.109808 12.561116 32 H 2.730339 3.847398 4.308751 3.954217 4.807953 33 H 4.129571 4.489626 3.619957 5.458293 5.741312 34 H 2.886437 4.124120 4.769273 4.158716 5.113074 35 H 4.558235 3.852408 4.094876 5.580388 5.004146 36 H 3.371892 3.011341 5.346889 4.154560 3.853849 37 H 4.539827 4.635413 4.297720 5.500927 5.579136 38 H 4.019240 2.902833 4.940681 5.075032 4.221752 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634775 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696368 4.807714 7.076385 4.381804 5.368622 43 H 7.572331 8.342218 2.208862 8.907802 9.588272 44 H 5.767002 4.884358 7.970790 6.329743 5.514284 45 H 9.243719 9.554879 2.738305 10.607384 10.889561 46 H 7.335695 6.621411 2.669118 8.596831 7.983896 47 H 11.243926 11.186317 4.651801 12.608706 12.560759 48 H 9.755773 8.829172 4.627757 10.990590 10.160965 21 22 23 24 25 21 C 0.000000 22 C 6.877789 0.000000 23 C 5.057552 8.841448 0.000000 24 C 7.794966 2.536578 9.798869 0.000000 25 C 2.090439 7.684987 5.602170 7.940357 0.000000 26 C 8.856983 3.024693 11.097467 1.399334 9.079416 27 C 7.922940 3.767708 9.755944 1.398602 7.709008 28 C 9.882702 4.405923 12.201028 2.419729 9.891836 29 C 9.052208 4.948743 10.989685 2.419708 8.645934 30 C 9.974080 5.208877 12.155777 2.794668 9.697455 31 C 11.198728 6.619080 13.430810 4.228510 10.770657 32 H 4.946473 4.216074 4.823767 5.691125 6.037478 33 H 3.196439 3.838669 6.118600 4.634769 3.873736 34 H 2.646111 4.602974 5.098842 6.028131 4.138328 35 H 6.405434 4.860641 5.737947 4.898922 6.527631 36 H 6.158861 5.777568 4.330557 6.398317 6.582417 37 H 7.007856 4.626087 5.936660 5.362719 7.594299 38 H 3.697734 5.684344 5.121584 5.621490 3.161267 39 H 4.699153 7.294514 3.367809 7.439055 4.285019 40 H 5.021380 8.493837 2.159851 9.967297 6.293849 41 H 5.777349 9.439226 2.140006 9.853115 5.529345 42 H 1.080589 6.935172 5.160588 8.175323 3.149344 43 H 7.616463 1.079278 9.812368 2.940955 8.493878 44 H 3.134861 8.510262 6.188780 8.512330 1.080665 45 H 9.031808 2.728234 11.339623 2.159880 9.482160 46 H 7.297829 4.030397 8.850731 2.142379 6.971341 47 H 10.747616 5.066259 13.191200 3.402144 10.818966 48 H 9.357955 5.889139 11.141988 3.402306 8.719123 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806908 6.140778 8.073325 7.518205 8.387591 33 H 5.729828 4.912694 6.821075 6.148442 7.004310 34 H 7.064828 6.465917 8.276921 7.770609 8.591755 35 H 6.222880 4.700724 7.165013 5.885034 7.023174 36 H 7.680240 6.374541 8.740145 7.612949 8.713955 37 H 6.504175 5.571612 7.605267 6.821144 7.746595 38 H 6.953973 5.251545 7.800873 6.323500 7.529371 39 H 8.825429 7.036161 9.710169 8.110591 9.395180 40 H 11.131886 10.222932 12.367279 11.552777 12.563536 41 H 11.230163 9.506863 12.165144 10.587603 11.875885 42 H 9.166780 8.467314 10.273045 9.652286 10.497038 43 H 2.914283 4.308203 4.247703 5.307135 5.285077 44 H 9.651542 8.130534 10.352790 8.945672 10.031783 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323065 3.266362 0.000000 34 H 9.955440 2.609239 1.777474 0.000000 35 H 8.269956 3.056907 4.252500 4.737692 0.000000 36 H 9.998106 2.499118 4.718428 4.534226 1.773728 37 H 9.061786 2.475840 4.855542 4.874939 1.772307 38 H 8.696791 4.038326 2.602120 3.469907 3.476142 39 H 10.547040 4.309732 4.531628 4.586278 3.548046 40 H 13.925697 4.478116 6.132916 4.635864 6.449548 41 H 13.025610 5.787437 6.596932 6.114250 5.568006 42 H 11.768238 4.909008 3.577177 2.545420 6.839462 43 H 6.624430 5.149969 4.681315 5.387637 5.914992 44 H 11.007283 6.968967 4.770272 5.190431 7.125859 45 H 4.580118 6.836567 5.939341 7.089076 6.680834 46 H 4.595369 5.573766 4.417263 5.955225 3.853137 47 H 2.673005 8.950175 7.712391 9.118733 8.180618 48 H 2.673250 8.046653 6.631922 8.289563 6.106250 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979970 4.813311 0.000000 39 H 3.160108 4.704810 2.417812 0.000000 40 H 4.958589 6.145960 6.051969 4.946065 0.000000 41 H 4.520980 6.285806 4.772438 2.497970 4.292602 42 H 6.427916 7.183839 4.527287 5.369715 4.667911 43 H 6.811899 5.585121 6.679982 8.355051 9.333327 44 H 7.265418 8.341871 3.684972 4.668808 7.108446 45 H 7.984140 6.705895 7.484057 9.328870 11.167658 46 H 5.550935 4.969996 4.332608 6.017807 9.468341 47 H 9.722243 8.513560 8.833304 10.767385 13.269054 48 H 7.862451 7.240282 6.401371 8.083124 11.894716 41 42 43 44 45 41 H 0.000000 42 H 6.243821 0.000000 43 H 10.483842 7.600756 0.000000 44 H 5.794000 4.164927 9.321547 0.000000 45 H 11.664739 9.218025 2.254592 10.136855 0.000000 46 H 8.489382 7.909503 4.778126 7.366697 4.288358 47 H 13.215243 11.089520 4.697714 11.287663 2.452658 48 H 10.532408 10.049661 6.327496 8.898095 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747196 0.0627364 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4849357384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 3413. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1624 970. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002731 -0.000001908 2 9 0.000000365 -0.000002029 -0.000000384 3 9 -0.000000204 0.000001185 0.000000328 4 8 -0.000000261 0.000001273 0.000000548 5 7 0.000000108 -0.000000849 0.000002660 6 7 0.000000097 -0.000000232 -0.000001287 7 7 -0.000000284 0.000000358 0.000003335 8 7 0.000000046 -0.000000891 0.000004792 9 7 -0.000000397 0.000002082 -0.000000550 10 6 0.000000028 0.000000073 0.000000156 11 6 0.000000142 -0.000000353 -0.000001390 12 6 0.000000164 -0.000001138 0.000001244 13 6 -0.000000057 0.000000377 0.000000160 14 6 -0.000000078 0.000000932 -0.000002455 15 6 0.000000243 -0.000000915 -0.000001498 16 6 0.000000115 -0.000000700 0.000000059 17 6 -0.000000378 0.000001727 0.000000457 18 6 0.000000246 -0.000001019 -0.000001504 19 6 0.000000066 -0.000000445 -0.000000035 20 6 -0.000000389 0.000002012 0.000000571 21 6 0.000000124 -0.000001586 0.000003571 22 6 0.000000535 -0.000002454 -0.000001830 23 6 -0.000000202 0.000000934 0.000000240 24 6 0.000000124 -0.000000396 -0.000001288 25 6 -0.000000200 0.000000263 0.000004612 26 6 0.000000246 -0.000001158 -0.000001605 27 6 -0.000000161 0.000001007 -0.000000792 28 6 0.000000140 -0.000000551 -0.000001343 29 6 -0.000000346 0.000001663 -0.000000630 30 6 -0.000000160 0.000000893 -0.000000925 31 6 -0.000000161 0.000001570 -0.000000751 32 1 0.000000288 -0.000001169 -0.000001743 33 1 0.000000189 -0.000001255 0.000001262 34 1 0.000000363 -0.000002156 0.000000901 35 1 -0.000000249 0.000001785 -0.000002143 36 1 -0.000000169 0.000001365 -0.000002426 37 1 0.000000016 0.000000612 -0.000003551 38 1 -0.000000335 0.000001395 0.000001598 39 1 -0.000000494 0.000002558 0.000000713 40 1 0.000000249 -0.000001298 -0.000000235 41 1 -0.000000598 0.000003070 0.000000799 42 1 0.000000370 -0.000002601 0.000003265 43 1 0.000000693 -0.000003304 -0.000001985 44 1 -0.000000409 0.000001090 0.000005437 45 1 0.000000500 -0.000002246 -0.000001994 46 1 -0.000000268 0.000001602 -0.000000574 47 1 0.000000285 -0.000001112 -0.000001642 48 1 -0.000000497 0.000002760 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005437 RMS 0.000001479 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 0.000000029 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -9.14D-11 DEPred=-4.43D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.31296515D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72865 0.27135 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 -0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 -0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 -0.00000 0.00000 -0.00000 2.63391 R26 2.05906 0.00000 -0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 -0.00000 0.00000 0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 -0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R50 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0.00000 1.85479 A18 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 -0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 -0.00000 0.00000 0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 0.00000 0.00000 1.87553 A24 1.89761 -0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 0.00000 -0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 -0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 -0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 -0.00000 -0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 -0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 -0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 -0.00000 0.00000 0.00000 2.11027 A38 2.18972 0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 0.00000 -0.00000 0.00000 0.00000 2.07788 A40 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 -0.00000 -0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 0.00000 0.00000 0.00000 0.00000 2.13087 A43 2.05873 -0.00000 -0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A46 2.07484 0.00000 0.00000 -0.00000 -0.00000 2.07484 A47 2.20837 -0.00000 -0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11276 -0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 -0.00000 -0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 0.00000 -0.00000 0.00000 -0.00000 2.06758 A52 2.12267 -0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 -0.00000 0.00000 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0.00000 -3.11878 D61 1.06149 0.00000 0.00000 0.00000 0.00000 1.06149 D62 -1.02779 0.00000 0.00000 0.00000 0.00000 -1.02779 D63 1.94482 0.00000 0.00000 0.00000 0.00000 1.94482 D64 -1.22666 0.00000 0.00000 0.00000 0.00000 -1.22666 D65 -2.15645 0.00000 0.00000 0.00000 0.00000 -2.15645 D66 0.95526 0.00000 0.00000 -0.00000 0.00000 0.95526 D67 -0.09340 0.00000 0.00000 0.00000 0.00000 -0.09340 D68 3.01831 0.00000 0.00000 0.00000 0.00000 3.01831 D69 -0.00014 -0.00000 -0.00000 0.00000 0.00000 -0.00014 D70 -3.14089 -0.00000 -0.00000 0.00000 0.00000 -3.14089 D71 3.13669 -0.00000 -0.00000 -0.00000 -0.00000 3.13669 D72 -0.00406 -0.00000 -0.00000 0.00000 0.00000 -0.00406 D73 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D74 0.00708 0.00000 0.00000 -0.00000 -0.00000 0.00708 D75 0.00346 -0.00000 0.00000 -0.00000 -0.00000 0.00346 D76 -3.12984 0.00000 0.00000 0.00000 0.00000 -3.12983 D77 -3.13914 0.00000 -0.00000 0.00000 0.00000 -3.13914 D78 0.00262 0.00000 -0.00000 0.00000 0.00000 0.00262 D79 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13980 0.00000 0.00000 -0.00000 -0.00000 -3.13980 D81 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D82 -3.14096 0.00000 -0.00000 0.00000 0.00000 -3.14096 D83 3.13258 -0.00000 0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 -0.00000 -0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D86 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D87 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D88 0.00275 -0.00000 -0.00000 0.00000 0.00000 0.00275 D89 -3.03101 0.00000 0.00000 0.00003 0.00003 -3.03098 D90 0.11129 0.00000 0.00000 0.00003 0.00003 0.11132 D91 0.11593 0.00000 0.00000 0.00003 0.00003 0.11596 D92 -3.02495 0.00000 0.00000 0.00003 0.00003 -3.02492 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D95 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D96 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14100 0.00000 -0.00000 0.00000 0.00000 3.14100 D98 -0.00211 -0.00000 -0.00000 0.00000 0.00000 -0.00211 D99 -0.00176 -0.00000 -0.00000 0.00000 0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D102 0.01326 0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D104 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D105 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13684 D106 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D108 3.13929 0.00000 -0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14075 0.00000 -0.00000 0.00000 0.00000 -3.14075 D111 3.13150 0.00000 0.00000 -0.00000 -0.00000 3.13150 D112 -0.00646 -0.00000 -0.00000 -0.00000 -0.00000 -0.00646 D113 0.00066 0.00000 -0.00000 0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 -0.00000 0.00000 0.00000 3.14047 D116 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.945120D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743808 2.565071 2 9 0 -3.543925 -1.092395 1.743304 3 9 0 -7.012253 -1.094057 -1.394680 4 8 0 -0.864933 0.257844 -1.278691 5 7 0 -2.114353 2.041052 0.697287 6 7 0 1.541057 -1.028285 0.241961 7 7 0 -1.823949 2.732788 -0.429193 8 7 0 -3.466243 3.759421 0.714493 9 7 0 8.629817 0.991760 -1.645830 10 6 0 -1.554006 -0.222497 -0.148047 11 6 0 -0.891252 -1.574421 0.258633 12 6 0 -1.417116 0.803483 1.000086 13 6 0 -3.033841 -0.459024 -0.479764 14 6 0 -0.807061 -2.534083 -0.932204 15 6 0 0.474440 -1.399990 0.874072 16 6 0 -3.958617 -0.880211 0.471238 17 6 0 -3.520142 -0.263889 -1.771324 18 6 0 2.646803 -0.984805 1.067096 19 6 0 -5.295199 -1.101252 0.199432 20 6 0 -4.854821 -0.472605 -2.096991 21 6 0 -3.096006 2.667820 1.360350 22 6 0 2.403130 -1.339552 2.362631 23 6 0 -5.719281 -0.887647 -1.100530 24 6 0 3.942759 -0.568976 0.499843 25 6 0 -2.662314 3.750481 -0.374496 26 6 0 5.123741 -0.629103 1.248042 27 6 0 4.000771 -0.101248 -0.816954 28 6 0 6.329857 -0.228327 0.701861 29 6 0 5.202482 0.301169 -1.373905 30 6 0 6.374311 0.240218 -0.615026 31 6 0 7.622254 0.655926 -1.185752 32 1 0 -1.536904 -2.014338 1.022452 33 1 0 -0.359614 1.030090 1.143024 34 1 0 -1.830312 0.414697 1.928996 35 1 0 -0.148687 -2.126423 -1.698756 36 1 0 -1.794586 -2.698515 -1.367338 37 1 0 -0.410360 -3.498493 -0.607875 38 1 0 -1.055016 1.212127 -1.357837 39 1 0 -2.820799 0.053043 -2.534421 40 1 0 -5.976136 -1.427373 0.974964 41 1 0 -5.224449 -0.319180 -3.103431 42 1 0 -3.498493 2.302280 2.294189 43 1 0 3.089276 -1.380391 3.194723 44 1 0 -2.688805 4.508224 -1.144536 45 1 0 5.108276 -0.998569 2.266790 46 1 0 3.087384 -0.056809 -1.396419 47 1 0 7.239438 -0.279282 1.288878 48 1 0 5.237973 0.663945 -2.394637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417499 0.000000 3 F 8.735706 4.677205 0.000000 4 O 4.623898 4.258239 6.295287 0.000000 5 N 5.099301 3.599489 6.180183 2.940301 0.000000 6 N 2.557119 5.302376 8.708734 3.123348 4.794807 7 N 5.967988 4.723355 6.518850 2.786881 1.353436 8 N 7.173852 4.960303 6.370169 4.795897 2.186479 9 N 9.346069 12.807417 15.782524 9.530147 11.046646 10 C 3.869293 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077868 6.358526 2.391914 3.841879 12 C 3.690879 2.944493 6.375039 2.407375 1.452379 13 C 5.021828 2.367145 4.131356 2.419988 2.912265 14 C 3.907880 4.089894 6.386859 2.813941 5.029525 15 C 1.747038 4.122795 7.828883 3.029311 4.309742 16 C 5.222608 1.354674 3.584979 3.732064 3.462107 17 C 6.261437 3.611038 3.609139 2.750459 3.658283 18 C 2.535371 6.228479 9.968432 4.402179 5.653421 19 C 6.520811 2.334647 2.342973 4.864077 4.498857 20 C 7.398284 4.104931 2.352436 4.137920 4.651519 21 C 5.973680 3.806114 6.089245 4.213100 1.340199 22 C 1.716439 5.984323 10.140370 5.146955 5.882985 23 C 7.482405 3.586292 1.341978 4.990850 4.980455 24 C 3.982001 7.607274 11.130015 5.192371 6.598472 25 C 7.103082 5.358710 6.590319 4.030715 2.090725 26 C 4.704288 8.694157 12.429100 6.560128 7.734537 27 C 4.972036 8.028682 11.072766 4.900737 6.654105 28 C 6.077263 9.966082 13.533547 7.478232 8.743843 29 C 6.288566 9.389284 12.294179 6.068317 7.800840 30 C 6.761107 10.281487 13.475468 7.269623 8.776251 31 C 8.190990 11.675597 14.740248 8.497026 10.013287 32 H 2.769562 2.323304 6.055485 3.302971 4.109181 33 H 3.307869 3.873644 7.430313 2.591605 2.073604 34 H 3.421673 2.289602 6.338428 3.353478 2.059810 35 H 4.373719 4.944151 6.947430 2.524716 5.193526 36 H 4.778757 3.913554 5.458854 3.100351 5.179616 37 H 3.806139 4.597454 7.070034 3.842747 5.940842 38 H 5.232124 4.595930 6.388155 0.976243 2.456185 39 H 6.478029 4.487078 4.492565 2.333284 3.859428 40 H 6.916157 2.572587 2.607652 5.834664 5.198119 41 H 8.356036 5.187761 2.591623 4.761094 5.448748 42 H 5.871202 3.439384 6.122856 4.886802 2.129362 43 H 2.452215 6.796243 11.098896 6.191205 6.709785 44 H 8.040893 6.359072 7.080984 4.627120 3.131972 45 H 4.434233 8.668531 12.661861 7.058912 7.991809 46 H 4.900545 7.409761 10.152762 3.966570 5.986877 47 H 6.776525 10.823520 14.525014 8.518318 9.655430 48 H 7.110702 9.865547 12.416059 6.217372 8.094017 6 7 8 9 10 6 N 0.000000 7 N 5.091109 0.000000 8 N 6.943951 2.249248 0.000000 9 N 7.608866 10.667362 12.631141 0.000000 10 C 3.221928 2.980876 4.500699 10.364749 0.000000 11 C 2.492924 4.460390 5.940391 10.043058 1.559592 12 C 3.561028 2.435276 3.608053 10.391207 1.545828 13 C 4.666330 3.413804 4.405508 11.811240 1.534891 14 C 3.026509 5.387673 7.027877 10.099282 2.552696 15 C 1.294373 4.905196 6.494148 8.864567 2.558478 16 C 5.506442 4.292009 4.672022 12.901740 2.568707 17 C 5.500305 3.695735 4.729610 12.215314 2.549987 18 C 1.380366 6.003916 7.746053 6.860265 4.438973 19 C 6.836778 5.210048 5.218860 14.201822 3.858688 20 C 6.832770 4.716172 5.267128 13.571417 3.841395 21 C 6.034430 2.196545 1.321286 12.220524 3.606517 22 C 2.310259 6.499726 7.947668 7.763659 4.817701 23 C 7.384753 5.360210 5.474096 14.481924 4.324253 24 C 2.458788 6.709671 8.583379 5.385937 5.545650 25 C 6.394135 1.319677 1.353617 11.693547 4.130882 26 C 3.742615 7.898470 9.660830 4.826412 6.834230 27 C 2.833883 6.489182 8.544377 4.828019 5.596221 28 C 4.876889 8.748260 10.576666 3.505721 7.929545 29 C 4.217167 7.495064 9.563874 3.506777 6.886732 30 C 5.069898 8.570817 10.535127 2.591270 7.955525 31 C 6.469612 9.701366 11.670363 1.157428 9.276433 32 H 3.324954 4.972412 6.095365 10.932455 2.140340 33 H 2.943021 2.741409 4.157406 9.412175 2.159262 34 H 4.036634 3.306757 3.916435 11.069177 2.190085 35 H 2.797771 5.294357 7.174475 9.316007 2.829231 36 H 4.062762 5.511809 6.988089 11.061820 2.770418 37 H 3.260703 6.392107 7.985261 10.147143 3.500217 38 H 3.783965 1.940631 4.073975 9.691619 1.941836 39 H 5.282363 3.550595 4.970842 11.523341 2.715781 40 H 7.563383 6.043115 5.768036 15.035113 4.718910 41 H 7.580670 5.294285 5.856861 13.992278 4.713363 42 H 6.379763 3.225871 2.149358 12.819404 4.014978 43 H 3.352576 7.361439 8.691606 7.730178 5.837371 44 H 7.104016 2.100444 2.149676 11.862884 4.965933 45 H 4.101934 8.321484 9.928266 5.627722 7.128796 46 H 2.453402 5.730495 7.872076 5.646261 4.809198 47 H 5.841967 9.704088 11.456554 3.487293 8.910254 48 H 4.845872 7.616681 9.747411 3.488951 7.208600 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077193 0.000000 15 C 1.508080 2.906744 3.876380 2.488182 0.000000 16 C 3.152119 3.094144 1.391767 3.825865 4.481566 17 C 3.570614 3.639054 1.393805 3.635755 4.923975 18 C 3.676831 4.440485 5.910916 4.280962 2.220089 19 C 4.429689 4.394153 2.446938 4.845306 5.816624 20 C 4.740553 4.799803 2.435483 4.689433 6.171571 21 C 4.906254 2.534603 3.628642 6.128203 5.434301 22 C 3.915983 4.587310 6.197999 4.752702 2.437069 23 C 5.062494 5.077512 2.789383 5.183531 6.521023 24 C 4.943356 5.555372 7.045897 5.336029 3.586066 25 C 5.647309 3.482068 4.227180 6.576379 6.158369 26 C 6.168687 6.700493 8.340287 6.599761 4.727592 27 C 5.221017 5.785644 7.051770 5.389548 4.120839 28 C 7.358861 7.821072 9.440778 7.676085 5.973974 29 C 6.581536 7.050336 8.319519 6.659457 5.504700 30 C 7.539536 7.976979 9.435070 7.705158 6.302077 31 C 8.918547 9.301069 10.737499 9.016308 7.717572 32 H 1.092618 2.820455 2.629919 2.150230 2.108304 33 H 2.801475 1.090914 3.464447 4.148508 2.583268 34 H 2.761980 1.088466 2.830900 4.234243 3.117344 35 H 2.165059 4.180551 3.548277 1.089608 2.745075 36 H 2.173335 4.243957 2.709033 1.091597 3.443627 37 H 2.164289 4.701712 4.017143 1.092084 2.717123 38 H 3.225623 2.420312 2.734868 3.778457 3.760826 39 H 3.764696 3.876368 2.128195 3.649035 4.958602 40 H 5.137197 5.075629 3.422139 5.619736 6.451423 41 H 5.626340 5.709204 3.420811 5.397531 7.033209 42 H 5.096077 2.872842 3.941512 6.406546 5.613175 43 H 4.950038 5.467477 7.200231 5.791716 3.496165 44 H 6.496049 4.465614 5.023398 7.292472 6.999136 45 H 6.352845 6.887138 8.609804 6.898013 4.855228 46 H 4.568576 5.174347 6.202534 4.638867 3.713050 47 H 8.297404 8.728786 10.425961 8.646588 6.869734 48 H 7.043970 7.472204 8.564502 6.993463 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633065 6.826972 0.000000 19 C 1.381734 2.781346 7.990106 0.000000 20 C 2.750478 1.389601 8.157705 2.421299 0.000000 21 C 3.758077 4.310706 6.812307 4.515538 4.990883 22 C 6.652833 7.302862 1.365150 8.000031 8.562575 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907555 7.806803 1.474515 9.258155 9.173345 25 C 4.882518 4.336146 7.258640 5.549846 5.060488 26 C 9.118975 9.163333 2.508883 10.482215 10.525467 27 C 8.100498 7.582968 2.482650 9.404685 8.955329 28 C 10.311684 10.155806 3.777638 11.668606 11.532141 29 C 9.419445 8.749937 3.760813 10.707169 10.112909 30 C 10.450106 9.974535 4.269020 11.774563 11.348909 31 C 11.799233 11.195622 5.702845 13.109805 12.561105 32 H 2.730343 3.847401 4.308751 3.954221 4.807956 33 H 4.129572 4.489626 3.619960 5.458295 5.741314 34 H 2.886438 4.124121 4.769280 4.158717 5.113075 35 H 4.558232 3.852403 4.094873 5.580383 5.004139 36 H 3.371887 3.011338 5.346887 4.154553 3.853844 37 H 4.539825 4.635410 4.297720 5.500924 5.579131 38 H 4.019240 2.902833 4.940675 5.075033 4.221753 39 H 3.346577 1.082517 6.628930 3.863807 2.145903 40 H 2.150235 3.863638 8.634780 1.082349 3.406734 41 H 3.833451 2.163846 8.932690 3.394930 1.083091 42 H 3.696365 4.807711 7.076394 4.381802 5.368620 43 H 7.572340 8.342218 2.208862 8.907811 9.588274 44 H 5.767008 4.884368 7.970784 6.329752 5.514296 45 H 9.243731 9.554879 2.738304 10.607394 10.889561 46 H 7.335684 6.621392 2.669118 8.596819 7.983879 47 H 11.243935 11.186314 4.651801 12.608713 12.560756 48 H 9.755763 8.829154 4.627757 10.990578 10.160946 21 22 23 24 25 21 C 0.000000 22 C 6.877798 0.000000 23 C 5.057554 8.841452 0.000000 24 C 7.794969 2.536578 9.798866 0.000000 25 C 2.090439 7.684988 5.602179 7.940351 0.000000 26 C 8.857006 3.024694 11.097467 1.399334 9.079430 27 C 7.922918 3.767707 9.755934 1.398602 7.708975 28 C 9.882721 4.405924 12.201027 2.419729 9.891846 29 C 9.052187 4.948741 10.989674 2.419707 8.645900 30 C 9.974079 5.208876 12.155771 2.794668 9.697442 31 C 11.198725 6.619079 13.430802 4.228510 10.770643 32 H 4.946472 4.216075 4.823771 5.691125 6.037480 33 H 3.196440 3.838672 6.118602 4.634772 3.873735 34 H 2.646111 4.602984 5.098844 6.028138 4.138329 35 H 6.405434 4.860638 5.737940 4.898919 6.527632 36 H 6.158858 5.777567 4.330550 6.398315 6.582419 37 H 7.007855 4.626085 5.936655 5.362720 7.594300 38 H 3.697732 5.684340 5.121585 5.621482 3.161267 39 H 4.699153 7.294510 3.367809 7.439045 4.285025 40 H 5.021382 8.493847 2.159851 9.967300 6.293857 41 H 5.777351 9.439225 2.140006 9.853106 5.529355 42 H 1.080589 6.935185 5.160587 8.175330 3.149344 43 H 7.616472 1.079278 9.812374 2.940954 8.493878 44 H 3.134861 8.510260 6.188792 8.512320 1.080665 45 H 9.031848 2.728236 11.339627 2.159880 9.482191 46 H 7.297787 4.030395 8.850717 2.142379 6.971285 47 H 10.747647 5.066260 13.191201 3.402145 10.818988 48 H 9.357918 5.889137 11.141973 3.402306 8.719071 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806906 6.140780 8.073324 7.518207 8.387591 33 H 5.729846 4.912677 6.821090 6.148429 7.004312 34 H 7.064848 6.465908 8.276938 7.770601 8.591759 35 H 6.222868 4.700735 7.165003 5.885043 7.023173 36 H 7.680230 6.374550 8.740137 7.612957 8.713955 37 H 6.504161 5.571631 7.605256 6.821161 7.746598 38 H 6.953975 5.251522 7.800873 6.323478 7.529360 39 H 8.825422 7.036143 9.710160 8.110573 9.395166 40 H 11.131895 10.222928 12.367286 11.552772 12.563537 41 H 11.230157 9.506848 12.165135 10.587586 11.875871 42 H 9.166808 8.467297 10.273069 9.652271 10.497042 43 H 2.914284 4.308200 4.247703 5.307132 5.285075 44 H 9.651552 8.130497 10.352796 8.945632 10.031766 45 H 1.083786 3.397238 2.129444 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323065 3.266358 0.000000 34 H 9.955443 2.609238 1.777474 0.000000 35 H 8.269955 3.056907 4.252502 4.737693 0.000000 36 H 9.998106 2.499119 4.718428 4.534224 1.773728 37 H 9.061790 2.475840 4.855543 4.874939 1.772307 38 H 8.696780 4.038325 2.602120 3.469906 3.476143 39 H 10.547025 4.309733 4.531628 4.586278 3.548040 40 H 13.925697 4.478120 6.132918 4.635866 6.449543 41 H 13.025594 5.787440 6.596934 6.114251 5.567998 42 H 11.768241 4.909006 3.577179 2.545420 6.839460 43 H 6.624428 5.149970 4.681317 5.387648 5.914989 44 H 11.007263 6.968970 4.770271 5.190432 7.125861 45 H 4.580118 6.836562 5.939371 7.089106 6.680813 46 H 4.595369 5.573769 4.417230 5.955202 3.853163 47 H 2.673005 8.950172 7.712413 9.118757 8.180603 48 H 2.673250 8.046655 6.631899 8.289546 6.106268 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979972 4.813312 0.000000 39 H 3.160106 4.704807 2.417812 0.000000 40 H 4.958582 6.145956 6.051970 4.946065 0.000000 41 H 4.520975 6.285801 4.772439 2.497971 4.292602 42 H 6.427911 7.183837 4.527285 5.369712 4.667909 43 H 6.811899 5.585120 6.679978 8.355047 9.333339 44 H 7.265423 8.341873 3.684973 4.668816 7.108455 45 H 7.984122 6.705868 7.484067 9.328866 11.167671 46 H 5.550954 4.970031 4.332570 6.017786 9.468331 47 H 9.722230 8.513542 8.833310 10.767377 13.269063 48 H 7.862466 7.240309 6.401340 8.083102 11.894707 41 42 43 44 45 41 H 0.000000 42 H 6.243820 0.000000 43 H 10.483842 7.600771 0.000000 44 H 5.794013 4.164927 9.321544 0.000000 45 H 11.664735 9.218071 2.254598 10.136883 0.000000 46 H 8.489364 7.909467 4.778123 7.366637 4.288357 47 H 13.215236 11.089557 4.697716 11.287681 2.452659 48 H 10.532388 10.049630 6.327492 8.898036 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747190 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4847877944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2443. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3542 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2443. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2892 1209. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000657 -0.000002764 -0.000001905 2 9 0.000000474 -0.000002005 -0.000000352 3 9 -0.000000328 0.000001187 0.000000295 4 8 -0.000000284 0.000001410 0.000000552 5 7 -0.000000152 -0.000000757 0.000002617 6 7 0.000000007 -0.000000272 -0.000001330 7 7 -0.000000041 0.000000310 0.000003330 8 7 -0.000000011 -0.000000945 0.000004916 9 7 -0.000000227 0.000002122 -0.000000574 10 6 -0.000000082 -0.000000006 0.000000145 11 6 0.000000046 -0.000000219 -0.000001448 12 6 0.000000185 -0.000001252 0.000001177 13 6 -0.000000118 0.000000346 0.000000399 14 6 -0.000000104 0.000000969 -0.000002392 15 6 0.000000224 -0.000000876 -0.000001563 16 6 0.000000239 -0.000000639 -0.000000287 17 6 -0.000000265 0.000001723 0.000000604 18 6 0.000000304 -0.000001036 -0.000001382 19 6 0.000000015 -0.000000440 -0.000000106 20 6 -0.000000404 0.000002030 0.000000499 21 6 0.000000240 -0.000001479 0.000003573 22 6 0.000000479 -0.000002450 -0.000001792 23 6 -0.000000091 0.000000888 0.000000455 24 6 0.000000099 -0.000000427 -0.000001321 25 6 -0.000000269 0.000000125 0.000004613 26 6 0.000000320 -0.000001112 -0.000001589 27 6 -0.000000121 0.000000984 -0.000000791 28 6 0.000000194 -0.000000341 -0.000001725 29 6 0.000000008 0.000001624 -0.000000543 30 6 -0.000000012 0.000000905 -0.000000866 31 6 -0.000000723 0.000001400 -0.000000607 32 1 0.000000244 -0.000001207 -0.000001735 33 1 0.000000188 -0.000001233 0.000001273 34 1 0.000000358 -0.000002151 0.000000918 35 1 -0.000000254 0.000001769 -0.000002137 36 1 -0.000000157 0.000001344 -0.000002432 37 1 0.000000047 0.000000591 -0.000003566 38 1 -0.000000277 0.000001384 0.000001560 39 1 -0.000000541 0.000002568 0.000000691 40 1 0.000000268 -0.000001294 -0.000000248 41 1 -0.000000596 0.000003088 0.000000787 42 1 0.000000373 -0.000002613 0.000003213 43 1 0.000000679 -0.000003294 -0.000001981 44 1 -0.000000419 0.000001076 0.000005425 45 1 0.000000462 -0.000002191 -0.000001930 46 1 -0.000000314 0.000001545 -0.000000608 47 1 0.000000195 -0.000001063 -0.000001631 48 1 -0.000000516 0.000002676 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005425 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000081 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 8.14D-11 DEPred=-4.95D-12 R=-1.65D+01 Trust test=-1.65D+01 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.46851972D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25349 0.74651 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 -0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 0.00000 0.00000 2.04216 R43 2.61415 0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 -0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 -0.00000 0.00000 0.00000 2.10136 A4 1.90702 0.00000 0.00000 -0.00000 0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 -0.00000 0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 0.00000 1.87239 A10 1.90344 0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 -0.00000 0.00000 -0.00000 1.90973 A14 1.92642 0.00000 -0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 -0.00000 0.00000 1.94307 A16 1.97250 -0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 0.00000 -0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 -0.00000 0.00000 0.00000 1.94785 A22 1.89197 0.00000 0.00000 -0.00000 0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94246 0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 -0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 -0.00000 0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 0.00000 1.92384 A31 1.93324 0.00000 0.00000 -0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 -0.00000 0.00000 1.92022 A33 1.89921 -0.00000 -0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 -0.00000 0.00000 0.00000 1.89636 A35 1.89018 -0.00000 -0.00000 0.00000 0.00000 1.89018 A36 1.98286 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3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13728 D120 -0.00292 0.00000 0.00000 -0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.923328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747298 -1.743828 2.565058 2 9 0 -3.543913 -1.092399 1.743305 3 9 0 -7.012266 -1.094043 -1.394651 4 8 0 -0.864940 0.257836 -1.278707 5 7 0 -2.114342 2.041048 0.697279 6 7 0 1.541056 -1.028291 0.241954 7 7 0 -1.823951 2.732777 -0.429208 8 7 0 -3.466212 3.759431 0.714505 9 7 0 8.629815 0.991783 -1.645806 10 6 0 -1.554007 -0.222504 -0.148059 11 6 0 -0.891254 -1.574429 0.258618 12 6 0 -1.417107 0.803476 1.000074 13 6 0 -3.033844 -0.459026 -0.479766 14 6 0 -0.807063 -2.534087 -0.932223 15 6 0 0.474437 -1.400001 0.874060 16 6 0 -3.958614 -0.880212 0.471243 17 6 0 -3.520155 -0.263887 -1.771321 18 6 0 2.646798 -0.984813 1.067092 19 6 0 -5.295199 -1.101247 0.199447 20 6 0 -4.854837 -0.472599 -2.096978 21 6 0 -3.095974 2.667830 1.360359 22 6 0 2.403123 -1.339567 2.362624 23 6 0 -5.719291 -0.887639 -1.100511 24 6 0 3.942756 -0.568977 0.499845 25 6 0 -2.662305 3.750479 -0.374500 26 6 0 5.123731 -0.629075 1.248057 27 6 0 4.000775 -0.101270 -0.816959 28 6 0 6.329847 -0.228294 0.701882 29 6 0 5.202487 0.301152 -1.373905 30 6 0 6.374308 0.240229 -0.615013 31 6 0 7.622252 0.655944 -1.185733 32 1 0 -1.536907 -2.014349 1.022434 33 1 0 -0.359603 1.030080 1.143006 34 1 0 -1.830299 0.414691 1.928986 35 1 0 -0.148686 -2.126425 -1.698772 36 1 0 -1.794587 -2.698516 -1.367359 37 1 0 -0.410363 -3.498499 -0.607896 38 1 0 -1.055022 1.212119 -1.357853 39 1 0 -2.820816 0.053043 -2.534423 40 1 0 -5.976131 -1.427366 0.974984 41 1 0 -5.224472 -0.319171 -3.103415 42 1 0 -3.498447 2.302297 2.294207 43 1 0 3.089266 -1.380410 3.194718 44 1 0 -2.688803 4.508219 -1.144542 45 1 0 5.108260 -0.998521 2.266812 46 1 0 3.087394 -0.056853 -1.396434 47 1 0 7.239422 -0.279225 1.288909 48 1 0 5.237983 0.663911 -2.394643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417480 0.000000 3 F 8.735694 4.677205 0.000000 4 O 4.623905 4.258238 6.295288 0.000000 5 N 5.099300 3.599491 6.180181 2.940301 0.000000 6 N 2.557119 5.302365 8.708738 3.123354 4.794798 7 N 5.967993 4.723352 6.518837 2.786877 1.353436 8 N 7.173847 4.960315 6.370185 4.795903 2.186479 9 N 9.346070 12.807403 15.782537 9.530153 11.046624 10 C 3.869293 2.879879 5.666231 1.408511 2.480370 11 C 2.834292 3.077865 6.358527 2.391914 3.841880 12 C 3.690878 2.944493 6.375037 2.407375 1.452379 13 C 5.021822 2.367145 4.131356 2.419989 2.912265 14 C 3.907879 4.089898 6.386871 2.813936 5.029524 15 C 1.747038 4.122784 7.828882 3.029317 4.309739 16 C 5.222595 1.354674 3.584979 3.732064 3.462108 17 C 6.261434 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228463 9.968432 4.402187 5.653410 19 C 6.520797 2.334647 2.342973 4.864077 4.498856 20 C 7.398279 4.104931 2.352436 4.137921 4.651517 21 C 5.973673 3.806129 6.089262 4.213105 1.340199 22 C 1.716439 5.984304 10.140363 5.146962 5.882977 23 C 7.482395 3.586292 1.341979 4.990851 4.980453 24 C 3.982001 7.607258 11.130019 5.192379 6.598457 25 C 7.103084 5.358713 6.590316 4.030716 2.090724 26 C 4.704288 8.694136 12.429100 6.560131 7.734508 27 C 4.972036 8.028675 11.072778 4.900750 6.654104 28 C 6.077263 9.966062 13.533550 7.478236 8.743812 29 C 6.288567 9.389276 12.294193 6.068327 7.800834 30 C 6.761108 10.281473 13.475478 7.269629 8.776231 31 C 8.190991 11.675582 14.740259 8.497032 10.013266 32 H 2.769560 2.323299 6.055479 3.302971 4.109185 33 H 3.307874 3.873643 7.430312 2.591606 2.073604 34 H 3.421666 2.289601 6.338425 3.353478 2.059810 35 H 4.373718 4.944155 6.947448 2.524712 5.193524 36 H 4.778756 3.913565 5.458870 3.100342 5.179618 37 H 3.806138 4.597456 7.070044 3.842744 5.940842 38 H 5.232132 4.595929 6.388153 0.976243 2.456185 39 H 6.478031 4.487078 4.492565 2.333285 3.859426 40 H 6.916140 2.572587 2.607652 5.834665 5.198119 41 H 8.356032 5.187761 2.591623 4.761095 5.448745 42 H 5.871188 3.439407 6.122885 4.886809 2.129362 43 H 2.452215 6.796221 11.098886 6.191213 6.709777 44 H 8.040897 6.359072 7.080977 4.627120 3.131972 45 H 4.434233 8.668505 12.661856 7.058913 7.991770 46 H 4.900545 7.409760 10.152778 3.966589 5.986892 47 H 6.776525 10.823496 14.525015 8.518319 9.655392 48 H 7.110702 9.865543 12.416078 6.217385 8.094020 6 7 8 9 10 6 N 0.000000 7 N 5.091106 0.000000 8 N 6.943941 2.249248 0.000000 9 N 7.608867 10.667353 12.631105 0.000000 10 C 3.221927 2.980872 4.500706 10.364746 0.000000 11 C 2.492925 4.460387 5.940396 10.043059 1.559592 12 C 3.561017 2.435276 3.608054 10.391188 1.545828 13 C 4.666331 3.413796 4.405520 11.811242 1.534891 14 C 3.026512 5.387666 7.027885 10.099289 2.552696 15 C 1.294373 4.905197 6.494145 8.864567 2.558478 16 C 5.506439 4.292002 4.672036 12.901737 2.568706 17 C 5.500312 3.695723 4.729623 12.215328 2.549987 18 C 1.380366 6.003915 7.746035 6.860265 4.438971 19 C 6.836776 5.210039 5.218877 14.201823 3.858688 20 C 6.832777 4.716159 5.267143 13.571434 3.841395 21 C 6.034416 2.196545 1.321286 12.220487 3.606524 22 C 2.310259 6.499729 7.947652 7.763659 4.817700 23 C 7.384756 5.360198 5.474113 14.481934 4.324253 24 C 2.458789 6.709667 8.583356 5.385937 5.545649 25 C 6.394130 1.319677 1.353617 11.693528 4.130883 26 C 3.742617 7.898453 9.660786 4.826412 6.834224 27 C 2.833881 6.489192 8.544372 4.828019 5.596224 28 C 4.876890 8.748242 10.576619 3.505721 7.929539 29 C 4.217167 7.495071 9.563864 3.506777 6.886735 30 C 5.069898 8.570810 10.535095 2.591270 7.955523 31 C 6.469612 9.701357 11.670329 1.157428 9.276430 32 H 3.324954 4.972410 6.095373 10.932456 2.140340 33 H 2.943007 2.741414 4.157401 9.412151 2.159262 34 H 4.036621 3.306757 3.916435 11.069154 2.190084 35 H 2.797774 5.294350 7.174481 9.316014 2.829232 36 H 4.062764 5.511800 6.988103 11.061827 2.770417 37 H 3.260707 6.392102 7.985268 10.147154 3.500217 38 H 3.783971 1.940627 4.073979 9.691622 1.941836 39 H 5.282374 3.550584 4.970854 11.523361 2.715781 40 H 7.563379 6.043107 5.768052 15.035109 4.718910 41 H 7.580680 5.294271 5.856876 13.992302 4.713364 42 H 6.379745 3.225871 2.149358 12.819357 4.014989 43 H 3.352576 7.361444 8.691589 7.730179 5.837370 44 H 7.104014 2.100444 2.149676 11.862871 4.965932 45 H 4.101937 8.321458 9.928209 5.627721 7.128787 46 H 2.453399 5.730521 7.872092 5.646261 4.809207 47 H 5.841969 9.704062 11.456495 3.487292 8.910246 48 H 4.845870 7.616696 9.747413 3.488952 7.208605 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904517 3.077199 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825872 4.481561 17 C 3.570615 3.639053 1.393805 3.635762 4.923978 18 C 3.676832 4.440473 5.910915 4.280965 2.220089 19 C 4.429688 4.394152 2.446938 4.845315 5.816619 20 C 4.740554 4.799801 2.435483 4.689443 6.171573 21 C 4.906259 2.534603 3.628656 6.128212 5.434296 22 C 3.915983 4.587302 6.197995 4.752703 2.437069 23 C 5.062495 5.077511 2.789383 5.183541 6.521021 24 C 4.943357 5.555357 7.045897 5.336033 3.586067 25 C 5.647309 3.482068 4.227181 6.576378 6.158368 26 C 6.168689 6.700467 8.340283 6.599773 4.727593 27 C 5.221016 5.785640 7.051777 5.389544 4.120838 28 C 7.358863 7.821047 9.440775 7.676097 5.973975 29 C 6.581535 7.050328 8.319525 6.659455 5.504700 30 C 7.539537 7.976961 9.435072 7.705163 6.302077 31 C 8.918548 9.301050 10.737501 9.016314 7.717572 32 H 1.092618 2.820459 2.629915 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148504 2.583264 34 H 2.761980 1.088466 2.830898 4.234244 3.117336 35 H 2.165059 4.180548 3.548285 1.089608 2.745075 36 H 2.173335 4.243958 2.709040 1.091597 3.443628 37 H 2.164290 4.701712 4.017146 1.092084 2.717123 38 H 3.225623 2.420313 2.734867 3.778453 3.760831 39 H 3.764698 3.876367 2.128195 3.649040 4.958608 40 H 5.137196 5.075627 3.422139 5.619746 6.451416 41 H 5.626342 5.709202 3.420811 5.397540 7.033212 42 H 5.096085 2.872842 3.941534 6.406560 5.613167 43 H 4.950037 5.467469 7.200226 5.791718 3.496165 44 H 6.496049 4.465614 5.023396 7.292469 6.999137 45 H 6.352848 6.887107 8.609797 6.898031 4.855230 46 H 4.568574 5.174354 6.202546 4.638854 3.713049 47 H 8.297406 8.728755 10.425955 8.646603 6.869735 48 H 7.043969 7.472202 8.564512 6.993457 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633057 6.826978 0.000000 19 C 1.381734 2.781346 7.990099 0.000000 20 C 2.750478 1.389601 8.157711 2.421299 0.000000 21 C 3.758094 4.310721 6.812286 4.515556 4.990899 22 C 6.652821 7.302863 1.365150 8.000019 8.562574 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907549 7.806812 1.474515 9.258151 9.173354 25 C 4.882519 4.336145 7.258633 5.549846 5.060486 26 C 9.118964 9.163338 2.508883 10.482206 10.525473 27 C 8.100499 7.582983 2.482650 9.404689 8.955345 28 C 10.311674 10.155813 3.777638 11.668599 11.532149 29 C 9.419446 8.749953 3.760813 10.707174 10.112927 30 C 10.450102 9.974546 4.269020 11.774562 11.348923 31 C 11.799229 11.195634 5.702845 13.109805 12.561120 32 H 2.730337 3.847396 4.308751 3.954216 4.807951 33 H 4.129571 4.489626 3.619946 5.458293 5.741313 34 H 2.886436 4.124118 4.769263 4.158714 5.113072 35 H 4.558241 3.852416 4.094876 5.580396 5.004155 36 H 3.371899 3.011343 5.346890 4.154568 3.853853 37 H 4.539830 4.635415 4.297725 5.500931 5.579139 38 H 4.019239 2.902831 4.940682 5.075032 4.221750 39 H 3.346577 1.082517 6.628941 3.863807 2.145902 40 H 2.150235 3.863638 8.634770 1.082349 3.406734 41 H 3.833451 2.163846 8.932699 3.394930 1.083091 42 H 3.696392 4.807733 7.076365 4.381831 5.368645 43 H 7.572326 8.342219 2.208862 8.907796 9.588272 44 H 5.767007 4.884363 7.970782 6.329749 5.514289 45 H 9.243715 9.554881 2.738304 10.607380 10.889563 46 H 7.335691 6.621412 2.669118 8.596828 7.983899 47 H 11.243922 11.186319 4.651801 12.608703 12.560762 48 H 9.755768 8.829174 4.627757 10.990588 10.160968 21 22 23 24 25 21 C 0.000000 22 C 6.877778 0.000000 23 C 5.057572 8.841445 0.000000 24 C 7.794942 2.536578 9.798869 0.000000 25 C 2.090439 7.684984 5.602178 7.940340 0.000000 26 C 8.856960 3.024693 11.097466 1.399334 9.079402 27 C 7.922908 3.767708 9.755945 1.398602 7.708980 28 C 9.882673 4.405923 12.201028 2.419729 9.891816 29 C 9.052172 4.948742 10.989686 2.419708 8.645901 30 C 9.974046 5.208876 12.155778 2.794668 9.697426 31 C 11.198689 6.619079 13.430811 4.228510 10.770625 32 H 4.946481 4.216074 4.823765 5.691126 6.037482 33 H 3.196434 3.838665 6.118600 4.634753 3.873736 34 H 2.646111 4.602969 5.098841 6.028118 4.138328 35 H 6.405440 4.860639 5.737956 4.898924 6.527631 36 H 6.158874 5.777568 4.330564 6.398320 6.582419 37 H 7.007863 4.626088 5.936664 5.362727 7.594301 38 H 3.697736 5.684348 5.121583 5.621488 3.161268 39 H 4.699165 7.294517 3.367809 7.439059 4.285024 40 H 5.021399 8.493831 2.159850 9.967292 6.293857 41 H 5.777366 9.439227 2.140006 9.853119 5.529352 42 H 1.080589 6.935156 5.160615 8.175295 3.149344 43 H 7.616450 1.079278 9.812364 2.940954 8.493874 44 H 3.134861 8.510260 6.188786 8.512314 1.080665 45 H 9.031791 2.728234 11.339622 2.159880 9.482152 46 H 7.297797 4.030397 8.850733 2.142379 6.971310 47 H 10.747588 5.066259 13.191199 3.402144 10.818948 48 H 9.357915 5.889138 11.141990 3.402306 8.719084 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806908 6.140779 8.073325 7.518206 8.387592 33 H 5.729816 4.912669 6.821059 6.148417 7.004289 34 H 7.064817 6.465899 8.276908 7.770589 8.591737 35 H 6.222880 4.700731 7.165015 5.885042 7.023179 36 H 7.680242 6.374547 8.740148 7.612955 8.713960 37 H 6.504180 5.571626 7.605275 6.821158 7.746607 38 H 6.953974 5.251537 7.800871 6.323490 7.529364 39 H 8.825433 7.036164 9.710173 8.110595 9.395185 40 H 11.131881 10.222928 12.367274 11.552773 12.563532 41 H 11.230167 9.506869 12.165149 10.587609 11.875891 42 H 9.166752 8.467280 10.273012 9.652248 10.496999 43 H 2.914282 4.308202 4.247702 5.307134 5.285076 44 H 9.651529 8.130508 10.352772 8.945640 10.031756 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323042 3.266364 0.000000 34 H 9.955420 2.609243 1.777474 0.000000 35 H 8.269962 3.056907 4.252495 4.737691 0.000000 36 H 9.998112 2.499119 4.718426 4.534228 1.773728 37 H 9.061799 2.475840 4.855540 4.874940 1.772307 38 H 8.696783 4.038326 2.602122 3.469907 3.476139 39 H 10.547044 4.309729 4.531629 4.586277 3.548052 40 H 13.925693 4.478115 6.132916 4.635863 6.449556 41 H 13.025616 5.787435 6.596933 6.114248 5.568015 42 H 11.768195 4.909020 3.577170 2.545420 6.839471 43 H 6.624429 5.149969 4.681312 5.387632 5.914991 44 H 11.007251 6.968970 4.770273 5.190431 7.125859 45 H 4.580118 6.836566 5.939334 7.089069 6.680831 46 H 4.595369 5.573767 4.417235 5.955205 3.853148 47 H 2.673004 8.950175 7.712377 9.118720 8.180619 48 H 2.673250 8.046654 6.631894 8.289541 6.106260 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979964 4.813309 0.000000 39 H 3.160105 4.704810 2.417810 0.000000 40 H 4.958599 6.145964 6.051969 4.946065 0.000000 41 H 4.520983 6.285809 4.772437 2.497970 4.292602 42 H 6.427935 7.183850 4.527291 5.369730 4.667939 43 H 6.811900 5.585122 6.679987 8.355054 9.333320 44 H 7.265418 8.341871 3.684972 4.668811 7.108452 45 H 7.984139 6.705896 7.484061 9.328875 11.167653 46 H 5.550943 4.970012 4.332596 6.017810 9.468337 47 H 9.722245 8.513567 8.833304 10.767389 13.269048 48 H 7.862459 7.240300 6.401357 8.083127 11.894713 41 42 43 44 45 41 H 0.000000 42 H 6.243844 0.000000 43 H 10.483843 7.600738 0.000000 44 H 5.794005 4.164927 9.321546 0.000000 45 H 11.664742 9.218002 2.254592 10.136850 0.000000 46 H 8.489388 7.909471 4.778126 7.366667 4.288357 47 H 13.215248 11.089487 4.697714 11.287646 2.452658 48 H 10.532415 10.049619 6.327495 8.898056 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747191 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4850102808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1453 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3558. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3479 2665. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000593 -0.000002720 -0.000001835 2 9 0.000000409 -0.000002040 -0.000000292 3 9 -0.000000192 0.000001189 0.000000319 4 8 -0.000000259 0.000001334 0.000000549 5 7 0.000000222 -0.000000831 0.000002601 6 7 -0.000000034 -0.000000245 -0.000001290 7 7 -0.000000237 0.000000364 0.000003504 8 7 -0.000000105 -0.000000911 0.000004761 9 7 -0.000000376 0.000002063 -0.000000570 10 6 -0.000000011 0.000000112 0.000000163 11 6 0.000000152 -0.000000399 -0.000001382 12 6 0.000000137 -0.000001136 0.000001266 13 6 -0.000000024 0.000000354 0.000000249 14 6 -0.000000108 0.000000969 -0.000002407 15 6 0.000000262 -0.000000886 -0.000001620 16 6 0.000000146 -0.000000651 -0.000000161 17 6 -0.000000394 0.000001711 0.000000447 18 6 0.000000365 -0.000001040 -0.000001410 19 6 0.000000008 -0.000000460 -0.000000075 20 6 -0.000000346 0.000002023 0.000000560 21 6 0.000000086 -0.000001584 0.000003520 22 6 0.000000498 -0.000002444 -0.000001866 23 6 -0.000000226 0.000000900 0.000000338 24 6 0.000000074 -0.000000392 -0.000001309 25 6 -0.000000126 0.000000229 0.000004589 26 6 0.000000262 -0.000001150 -0.000001583 27 6 -0.000000148 0.000001010 -0.000000808 28 6 0.000000186 -0.000000516 -0.000001430 29 6 -0.000000350 0.000001662 -0.000000630 30 6 -0.000000111 0.000000867 -0.000000867 31 6 -0.000000236 0.000001573 -0.000000716 32 1 0.000000280 -0.000001164 -0.000001749 33 1 0.000000174 -0.000001277 0.000001233 34 1 0.000000383 -0.000002111 0.000000893 35 1 -0.000000248 0.000001775 -0.000002151 36 1 -0.000000171 0.000001364 -0.000002426 37 1 0.000000022 0.000000603 -0.000003557 38 1 -0.000000332 0.000001358 0.000001584 39 1 -0.000000511 0.000002570 0.000000710 40 1 0.000000265 -0.000001297 -0.000000228 41 1 -0.000000597 0.000003072 0.000000790 42 1 0.000000356 -0.000002623 0.000003268 43 1 0.000000684 -0.000003313 -0.000001984 44 1 -0.000000422 0.000001098 0.000005448 45 1 0.000000506 -0.000002250 -0.000001988 46 1 -0.000000267 0.000001611 -0.000000575 47 1 0.000000265 -0.000001130 -0.000001643 48 1 -0.000000503 0.000002758 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005448 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000038 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -7.09D-11 DEPred=-2.92D-11 R= 2.43D+00 Trust test= 2.43D+00 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.95191952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74422 0.25578 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 -0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 -0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 0.00000 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0.00000 -3.13974 D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13728 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.289899D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743816 2.565064 2 9 0 -3.543918 -1.092398 1.743303 3 9 0 -7.012258 -1.094049 -1.394668 4 8 0 -0.864935 0.257846 -1.278696 5 7 0 -2.114351 2.041050 0.697287 6 7 0 1.541058 -1.028287 0.241957 7 7 0 -1.823953 2.732786 -0.429193 8 7 0 -3.466241 3.759418 0.714500 9 7 0 8.629820 0.991762 -1.645821 10 6 0 -1.554006 -0.222498 -0.148052 11 6 0 -0.891252 -1.574422 0.258625 12 6 0 -1.417113 0.803481 1.000083 13 6 0 -3.033841 -0.459023 -0.479765 14 6 0 -0.807061 -2.534082 -0.932214 15 6 0 0.474440 -1.399993 0.874066 16 6 0 -3.958614 -0.880211 0.471239 17 6 0 -3.520147 -0.263884 -1.771323 18 6 0 2.646802 -0.984808 1.067094 19 6 0 -5.295198 -1.101249 0.199438 20 6 0 -4.854827 -0.472598 -2.096986 21 6 0 -3.096001 2.667818 1.360355 22 6 0 2.403128 -1.339558 2.362628 23 6 0 -5.719284 -0.887641 -1.100523 24 6 0 3.942760 -0.568977 0.499843 25 6 0 -2.662318 3.750479 -0.374493 26 6 0 5.123737 -0.629082 1.248052 27 6 0 4.000777 -0.101270 -0.816961 28 6 0 6.329853 -0.228305 0.701873 29 6 0 5.202488 0.301147 -1.373910 30 6 0 6.374312 0.240219 -0.615022 31 6 0 7.622256 0.655927 -1.185746 32 1 0 -1.536905 -2.014342 1.022443 33 1 0 -0.359610 1.030088 1.143018 34 1 0 -1.830305 0.414693 1.928994 35 1 0 -0.148687 -2.126419 -1.698765 36 1 0 -1.794586 -2.698513 -1.367348 37 1 0 -0.410359 -3.498492 -0.607888 38 1 0 -1.055018 1.212128 -1.357841 39 1 0 -2.820806 0.053049 -2.534421 40 1 0 -5.976132 -1.427371 0.974971 41 1 0 -5.224458 -0.319171 -3.103424 42 1 0 -3.498483 2.302277 2.294196 43 1 0 3.089272 -1.380400 3.194721 44 1 0 -2.688814 4.508222 -1.144533 45 1 0 5.108268 -0.998528 2.266806 46 1 0 3.087394 -0.056849 -1.396433 47 1 0 7.239430 -0.279241 1.288897 48 1 0 5.237983 0.663906 -2.394648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417490 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623900 4.258238 6.295287 0.000000 5 N 5.099300 3.599487 6.180179 2.940301 0.000000 6 N 2.557119 5.302371 8.708736 3.123352 4.794806 7 N 5.967989 4.723352 6.518843 2.786880 1.353436 8 N 7.173850 4.960301 6.370162 4.795898 2.186479 9 N 9.346070 12.807412 15.782531 9.530151 11.046645 10 C 3.869293 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690878 2.944492 6.375037 2.407375 1.452379 13 C 5.021825 2.367145 4.131357 2.419988 2.912263 14 C 3.907880 4.089894 6.386864 2.813940 5.029524 15 C 1.747039 4.122789 7.828882 3.029313 4.309741 16 C 5.222602 1.354674 3.584979 3.732063 3.462105 17 C 6.261435 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228471 9.968432 4.402183 5.653420 19 C 6.520804 2.334647 2.342973 4.864077 4.498854 20 C 7.398281 4.104930 2.352436 4.137920 4.651516 21 C 5.973677 3.806114 6.089242 4.213100 1.340199 22 C 1.716439 5.984314 10.140367 5.146958 5.882983 23 C 7.482400 3.586292 1.341979 4.990851 4.980452 24 C 3.982001 7.607267 11.130017 5.192376 6.598470 25 C 7.103083 5.358707 6.590310 4.030714 2.090724 26 C 4.704289 8.694147 12.429100 6.560129 7.734524 27 C 4.972036 8.028681 11.072773 4.900747 6.654117 28 C 6.077263 9.966073 13.533548 7.478234 8.743831 29 C 6.288567 9.389282 12.294187 6.068325 7.800850 30 C 6.761108 10.281482 13.475473 7.269627 8.776249 31 C 8.190991 11.675591 14.740253 8.497030 10.013286 32 H 2.769561 2.323300 6.055482 3.302971 4.109182 33 H 3.307872 3.873643 7.430312 2.591604 2.073604 34 H 3.421668 2.289602 6.338428 3.353478 2.059810 35 H 4.373720 4.944151 6.947436 2.524715 5.193524 36 H 4.778757 3.913557 5.458860 3.100350 5.179617 37 H 3.806139 4.597454 7.070039 3.842746 5.940842 38 H 5.232127 4.595929 6.388154 0.976243 2.456186 39 H 6.478030 4.487078 4.492565 2.333285 3.859426 40 H 6.916148 2.572587 2.607652 5.834664 5.198116 41 H 8.356034 5.187761 2.591623 4.761094 5.448745 42 H 5.871195 3.439384 6.122856 4.886802 2.129362 43 H 2.452215 6.796232 11.098891 6.191208 6.709783 44 H 8.040894 6.359068 7.080972 4.627119 3.131971 45 H 4.434233 8.668517 12.661858 7.058910 7.991786 46 H 4.900545 7.409764 10.152771 3.966585 5.986901 47 H 6.776525 10.823507 14.525014 8.518317 9.655411 48 H 7.110702 9.865548 12.416069 6.217383 8.094035 6 7 8 9 10 6 N 0.000000 7 N 5.091111 0.000000 8 N 6.943951 2.249249 0.000000 9 N 7.608866 10.667366 12.631141 0.000000 10 C 3.221928 2.980875 4.500699 10.364750 0.000000 11 C 2.492925 4.460389 5.940391 10.043058 1.559592 12 C 3.561025 2.435276 3.608053 10.391204 1.545828 13 C 4.666331 3.413800 4.405506 11.811242 1.534891 14 C 3.026510 5.387670 7.027876 10.099283 2.552696 15 C 1.294373 4.905197 6.494147 8.864567 2.558478 16 C 5.506441 4.292005 4.672019 12.901740 2.568706 17 C 5.500309 3.695730 4.729607 12.215322 2.549987 18 C 1.380366 6.003918 7.746051 6.860265 4.438973 19 C 6.836777 5.210043 5.218856 14.201823 3.858688 20 C 6.832773 4.716166 5.267123 13.571426 3.841395 21 C 6.034428 2.196545 1.321286 12.220521 3.606517 22 C 2.310259 6.499728 7.947665 7.763659 4.817701 23 C 7.384755 5.360204 5.474091 14.481930 4.324253 24 C 2.458789 6.709674 8.583378 5.385937 5.545651 25 C 6.394136 1.319677 1.353617 11.693552 4.130880 26 C 3.742617 7.898462 9.660814 4.826412 6.834227 27 C 2.833881 6.489200 8.544393 4.828019 5.596226 28 C 4.876890 8.748253 10.576652 3.505720 7.929542 29 C 4.217167 7.495081 9.563889 3.506777 6.886737 30 C 5.069898 8.570821 10.535126 2.591270 7.955526 31 C 6.469612 9.701370 11.670362 1.157428 9.276433 32 H 3.324954 4.972411 6.095365 10.932455 2.140340 33 H 2.943019 2.741410 4.157406 9.412170 2.159262 34 H 4.036629 3.306757 3.916435 11.069170 2.190085 35 H 2.797774 5.294355 7.174475 9.316010 2.829231 36 H 4.062763 5.511806 6.988090 11.061822 2.770418 37 H 3.260702 6.392105 7.985261 10.147143 3.500217 38 H 3.783969 1.940630 4.073976 9.691624 1.941837 39 H 5.282369 3.550591 4.970840 11.523351 2.715781 40 H 7.563381 6.043110 5.768031 15.035112 4.718909 41 H 7.580675 5.294279 5.856856 13.992290 4.713363 42 H 6.379758 3.225871 2.149358 12.819396 4.014979 43 H 3.352576 7.361442 8.691604 7.730179 5.837370 44 H 7.104019 2.100444 2.149675 11.862894 4.965931 45 H 4.101937 8.321466 9.928238 5.627721 7.128790 46 H 2.453399 5.730527 7.872106 5.646261 4.809208 47 H 5.841968 9.704074 11.456531 3.487292 8.910250 48 H 4.845870 7.616706 9.747436 3.488952 7.208607 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077195 0.000000 15 C 1.508080 2.906742 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391766 3.825867 4.481563 17 C 3.570614 3.639053 1.393805 3.635757 4.923977 18 C 3.676832 4.440481 5.910916 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845309 5.816622 20 C 4.740554 4.799802 2.435483 4.689437 6.171572 21 C 4.906254 2.534603 3.628641 6.128204 5.434299 22 C 3.915983 4.587307 6.197997 4.752703 2.437069 23 C 5.062494 5.077511 2.789383 5.183535 6.521022 24 C 4.943356 5.555368 7.045898 5.336030 3.586066 25 C 5.647308 3.482067 4.227176 6.576377 6.158369 26 C 6.168689 6.700480 8.340285 6.599769 4.727593 27 C 5.221016 5.785651 7.051776 5.389542 4.120838 28 C 7.358863 7.821061 9.440777 7.676092 5.973974 29 C 6.581535 7.050341 8.319524 6.659452 5.504700 30 C 7.539536 7.976975 9.435072 7.705159 6.302077 31 C 8.918547 9.301065 10.737501 9.016309 7.717572 32 H 1.092618 2.820456 2.629917 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148507 2.583268 34 H 2.761980 1.088466 2.830900 4.234243 3.117340 35 H 2.165059 4.180550 3.548279 1.089608 2.745076 36 H 2.173335 4.243958 2.709036 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778456 3.760828 39 H 3.764698 3.876368 2.128195 3.649038 4.958605 40 H 5.137196 5.075627 3.422139 5.619739 6.451419 41 H 5.626341 5.709203 3.420811 5.397535 7.033210 42 H 5.096077 2.872842 3.941514 6.406547 5.613171 43 H 4.950037 5.467474 7.200229 5.791717 3.496165 44 H 6.496048 4.465614 5.023393 7.292469 6.999137 45 H 6.352848 6.887119 8.609800 6.898026 4.855230 46 H 4.568574 5.174363 6.202543 4.638853 3.713049 47 H 8.297405 8.728770 10.425957 8.646598 6.869735 48 H 7.043969 7.472214 8.564510 6.993454 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633062 6.826976 0.000000 19 C 1.381734 2.781346 7.990103 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758076 4.310706 6.812302 4.515536 4.990881 22 C 6.652827 7.302862 1.365150 8.000025 8.562575 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907553 7.806808 1.474515 9.258154 9.173350 25 C 4.882513 4.336140 7.258641 5.549840 5.060480 26 C 9.118969 9.163335 2.508883 10.482210 10.525469 27 C 8.100501 7.582977 2.482650 9.404689 8.955338 28 C 10.311680 10.155809 3.777638 11.668602 11.532145 29 C 9.419447 8.749946 3.760813 10.707173 10.112919 30 C 10.450105 9.974541 4.269020 11.774564 11.348916 31 C 11.799232 11.195628 5.702845 13.109806 12.561112 32 H 2.730340 3.847399 4.308751 3.954218 4.807954 33 H 4.129571 4.489626 3.619957 5.458294 5.741313 34 H 2.886438 4.124121 4.769273 4.158717 5.113074 35 H 4.558234 3.852407 4.094876 5.580387 5.004144 36 H 3.371891 3.011341 5.346889 4.154558 3.853848 37 H 4.539827 4.635413 4.297721 5.500927 5.579135 38 H 4.019240 2.902833 4.940679 5.075033 4.221752 39 H 3.346577 1.082517 6.628936 3.863807 2.145902 40 H 2.150235 3.863638 8.634775 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696366 4.807712 7.076386 4.381802 5.368620 43 H 7.572334 8.342218 2.208862 8.907804 9.588273 44 H 5.767003 4.884360 7.970788 6.329744 5.514286 45 H 9.243722 9.554879 2.738304 10.607387 10.889561 46 H 7.335690 6.621405 2.669118 8.596826 7.983890 47 H 11.243928 11.186316 4.651801 12.608708 12.560758 48 H 9.755768 8.829166 4.627757 10.990585 10.160958 21 22 23 24 25 21 C 0.000000 22 C 6.877792 0.000000 23 C 5.057552 8.841449 0.000000 24 C 7.794964 2.536578 9.798868 0.000000 25 C 2.090439 7.684988 5.602171 7.940353 0.000000 26 C 8.856988 3.024693 11.097466 1.399334 9.079419 27 C 7.922929 3.767708 9.755941 1.398602 7.708993 28 C 9.882705 4.405924 12.201027 2.419729 9.891836 29 C 9.052197 4.948742 10.989681 2.419708 8.645918 30 C 9.974075 5.208877 12.155775 2.794668 9.697446 31 C 11.198721 6.619080 13.430807 4.228510 10.770647 32 H 4.946472 4.216074 4.823768 5.691126 6.037478 33 H 3.196440 3.838671 6.118600 4.634767 3.873736 34 H 2.646111 4.602977 5.098843 6.028130 4.138328 35 H 6.405434 4.860640 5.737945 4.898923 6.527630 36 H 6.158860 5.777567 4.330555 6.398317 6.582417 37 H 7.007855 4.626085 5.936659 5.362720 7.594299 38 H 3.697733 5.684344 5.121584 5.621486 3.161267 39 H 4.699153 7.294514 3.367809 7.439052 4.285020 40 H 5.021379 8.493839 2.159851 9.967297 6.293850 41 H 5.777349 9.439226 2.140006 9.853112 5.529347 42 H 1.080589 6.935176 5.160587 8.175323 3.149344 43 H 7.616466 1.079278 9.812369 2.940955 8.493880 44 H 3.134861 8.510263 6.188782 8.512325 1.080665 45 H 9.031820 2.728235 11.339624 2.159880 9.482169 46 H 7.297812 4.030397 8.850727 2.142379 6.971319 47 H 10.747622 5.066260 13.191200 3.402144 10.818970 48 H 9.357938 5.889138 11.141983 3.402306 8.719101 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806907 6.140779 8.073325 7.518206 8.387591 33 H 5.729832 4.912684 6.821076 6.148433 7.004306 34 H 7.064832 6.465911 8.276923 7.770602 8.591752 35 H 6.222878 4.700730 7.165011 5.885039 7.023176 36 H 7.680238 6.374546 8.740144 7.612953 8.713957 37 H 6.504171 5.571620 7.605265 6.821151 7.746598 38 H 6.953973 5.251536 7.800871 6.323491 7.529365 39 H 8.825427 7.036155 9.710166 8.110585 9.395176 40 H 11.131888 10.222929 12.367280 11.552774 12.563535 41 H 11.230162 9.506859 12.165141 10.587598 11.875881 42 H 9.166786 8.467304 10.273049 9.652276 10.497034 43 H 2.914283 4.308202 4.247703 5.307134 5.285077 44 H 9.651543 8.130519 10.352790 8.945655 10.031774 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323060 3.266361 0.000000 34 H 9.955436 2.609239 1.777474 0.000000 35 H 8.269958 3.056907 4.252500 4.737692 0.000000 36 H 9.998108 2.499118 4.718428 4.534226 1.773728 37 H 9.061789 2.475840 4.855542 4.874940 1.772307 38 H 8.696785 4.038326 2.602120 3.469907 3.476142 39 H 10.547035 4.309732 4.531628 4.586279 3.548044 40 H 13.925696 4.478117 6.132917 4.635865 6.449546 41 H 13.025605 5.787438 6.596933 6.114250 5.568003 42 H 11.768233 4.909007 3.577178 2.545420 6.839461 43 H 6.624429 5.149969 4.681317 5.387640 5.914992 44 H 11.007272 6.968968 4.770271 5.190431 7.125859 45 H 4.580118 6.836566 5.939350 7.089084 6.680829 46 H 4.595369 5.573767 4.417248 5.955214 3.853148 47 H 2.673004 8.950174 7.712395 9.118737 8.180615 48 H 2.673250 8.046653 6.631909 8.289553 6.106258 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979971 4.813311 0.000000 39 H 3.160108 4.704809 2.417812 0.000000 40 H 4.958588 6.145960 6.051969 4.946065 0.000000 41 H 4.520979 6.285805 4.772438 2.497970 4.292602 42 H 6.427914 7.183838 4.527286 5.369714 4.667909 43 H 6.811899 5.585120 6.679982 8.355050 9.333330 44 H 7.265419 8.341871 3.684972 4.668809 7.108447 45 H 7.984135 6.705887 7.484061 9.328870 11.167661 46 H 5.550943 4.970009 4.332594 6.017801 9.468336 47 H 9.722240 8.513556 8.833305 10.767383 13.269055 48 H 7.862458 7.240293 6.401358 8.083117 11.894712 41 42 43 44 45 41 H 0.000000 42 H 6.243820 0.000000 43 H 10.483842 7.600761 0.000000 44 H 5.794002 4.164927 9.321548 0.000000 45 H 11.664739 9.218038 2.254594 10.136864 0.000000 46 H 8.489377 7.909488 4.778125 7.366674 4.288358 47 H 13.215241 11.089529 4.697715 11.287666 2.452658 48 H 10.532402 10.049645 6.327495 8.898070 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747194 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4850129779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3313 2885. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002739 -0.000001906 2 9 0.000000372 -0.000002012 -0.000000420 3 9 -0.000000258 0.000001180 0.000000317 4 8 -0.000000232 0.000001246 0.000000531 5 7 -0.000000024 -0.000000915 0.000002808 6 7 0.000000157 -0.000000182 -0.000001279 7 7 -0.000000198 0.000000390 0.000003095 8 7 0.000000208 -0.000001021 0.000004818 9 7 -0.000000429 0.000002078 -0.000000528 10 6 -0.000000031 0.000000038 0.000000134 11 6 0.000000088 -0.000000321 -0.000001417 12 6 0.000000205 -0.000001224 0.000001222 13 6 -0.000000115 0.000000375 0.000000203 14 6 -0.000000070 0.000000916 -0.000002475 15 6 0.000000303 -0.000000954 -0.000001469 16 6 0.000000105 -0.000000700 0.000000024 17 6 -0.000000329 0.000001726 0.000000521 18 6 0.000000148 -0.000001057 -0.000001570 19 6 0.000000149 -0.000000433 0.000000010 20 6 -0.000000420 0.000002018 0.000000545 21 6 0.000000058 -0.000001427 0.000003593 22 6 0.000000548 -0.000002443 -0.000001787 23 6 -0.000000156 0.000000939 0.000000256 24 6 0.000000168 -0.000000402 -0.000001249 25 6 -0.000000355 0.000000342 0.000004708 26 6 0.000000251 -0.000001160 -0.000001592 27 6 -0.000000176 0.000001012 -0.000000819 28 6 0.000000105 -0.000000565 -0.000001283 29 6 -0.000000341 0.000001660 -0.000000653 30 6 -0.000000203 0.000000894 -0.000000937 31 6 -0.000000060 0.000001595 -0.000000810 32 1 0.000000281 -0.000001164 -0.000001743 33 1 0.000000216 -0.000001229 0.000001276 34 1 0.000000346 -0.000002174 0.000000914 35 1 -0.000000251 0.000001788 -0.000002134 36 1 -0.000000159 0.000001368 -0.000002420 37 1 0.000000013 0.000000619 -0.000003544 38 1 -0.000000340 0.000001421 0.000001614 39 1 -0.000000491 0.000002557 0.000000702 40 1 0.000000244 -0.000001299 -0.000000243 41 1 -0.000000607 0.000003073 0.000000787 42 1 0.000000406 -0.000002591 0.000003220 43 1 0.000000696 -0.000003297 -0.000001989 44 1 -0.000000388 0.000001062 0.000005426 45 1 0.000000490 -0.000002228 -0.000002003 46 1 -0.000000272 0.000001586 -0.000000576 47 1 0.000000297 -0.000001097 -0.000001633 48 1 -0.000000497 0.000002749 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005426 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000049 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 6.14D-11 DEPred=-6.29D-12 R=-9.76D+00 Trust test=-9.76D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-4.69827100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 -0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 -0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94246 0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A40 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 -0.00000 0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 0.00000 0.00000 0.00000 0.00000 2.13087 A43 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A46 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 -0.00000 0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 -0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A54 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A55 2.14383 -0.00000 0.00000 0.00000 0.00000 2.14383 A56 2.21121 0.00000 0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 0.00000 0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 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-0.00000 2.09339 A78 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A79 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A80 2.09274 0.00000 0.00000 -0.00000 -0.00000 2.09274 A81 2.09363 -0.00000 0.00000 0.00000 0.00000 2.09363 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00652 0.00000 0.00000 -0.00000 -0.00000 0.00652 D2 3.12155 0.00000 0.00000 0.00000 0.00000 3.12155 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.13165 -0.00000 0.00000 -0.00000 -0.00000 3.13165 D5 -2.81276 0.00000 0.00000 -0.00000 -0.00000 -2.81277 D6 -0.73142 -0.00000 0.00000 -0.00000 -0.00000 -0.73142 D7 1.38945 -0.00000 0.00000 -0.00000 -0.00000 1.38944 D8 3.11485 0.00000 0.00000 0.00001 0.00001 3.11487 D9 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D10 -0.98063 0.00000 0.00000 0.00002 0.00002 -0.98061 D11 1.10873 0.00000 0.00000 0.00002 0.00002 1.10875 D12 -3.11479 0.00000 0.00000 0.00002 0.00002 -3.11477 D13 2.12782 0.00000 0.00000 0.00004 0.00004 2.12786 D14 -2.06600 0.00000 0.00000 0.00004 0.00004 -2.06596 D15 -0.00634 0.00000 0.00000 0.00004 0.00004 -0.00630 D16 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D18 -3.11583 -0.00000 0.00000 -0.00002 -0.00002 -3.11584 D19 0.03123 -0.00000 0.00000 -0.00002 -0.00002 0.03122 D20 -0.00661 -0.00000 0.00000 0.00000 0.00000 -0.00661 D21 -3.12022 -0.00000 0.00000 -0.00000 -0.00000 -3.12022 D22 0.00308 0.00000 0.00000 -0.00000 -0.00000 0.00308 D23 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D24 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D25 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D26 0.00675 0.00000 0.00000 -0.00000 -0.00000 0.00675 D27 -3.14058 -0.00000 0.00000 0.00000 0.00000 -3.14058 D28 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D29 3.13782 -0.00000 0.00000 -0.00000 -0.00000 3.13782 D30 -0.91078 0.00000 0.00000 0.00001 0.00001 -0.91077 D31 1.25730 0.00000 0.00000 0.00001 0.00001 1.25732 D32 -2.97768 0.00000 0.00000 0.00001 0.00001 -2.97767 D33 -2.98017 0.00000 0.00000 0.00001 0.00001 -2.98015 D34 -0.81208 0.00000 0.00000 0.00001 0.00001 -0.81206 D35 1.23612 0.00000 0.00000 0.00001 0.00001 1.23614 D36 1.18263 0.00000 0.00000 0.00001 0.00001 1.18264 D37 -2.93247 0.00000 0.00000 0.00001 0.00001 -2.93245 D38 -0.88427 0.00000 0.00000 0.00001 0.00001 -0.88425 D39 1.16944 -0.00000 0.00000 -0.00000 -0.00000 1.16944 D40 -0.91659 0.00000 0.00000 -0.00000 -0.00000 -0.91660 D41 -3.01852 0.00000 0.00000 -0.00000 -0.00000 -3.01853 D42 -3.06351 -0.00000 0.00000 -0.00000 -0.00000 -3.06352 D43 1.13364 -0.00000 0.00000 -0.00000 -0.00000 1.13364 D44 -0.96829 -0.00000 0.00000 -0.00000 -0.00000 -0.96829 D45 -0.95309 -0.00000 0.00000 -0.00000 -0.00000 -0.95310 D46 -3.03912 0.00000 0.00000 -0.00000 -0.00000 -3.03913 D47 1.14213 0.00000 0.00000 -0.00000 -0.00000 1.14213 D48 -3.09324 0.00000 0.00000 -0.00000 -0.00000 -3.09324 D49 0.05333 0.00000 0.00000 -0.00000 -0.00000 0.05333 D50 1.13171 0.00000 0.00000 -0.00000 -0.00000 1.13171 D51 -2.00490 -0.00000 0.00000 -0.00000 -0.00000 -2.00490 D52 -0.98601 0.00000 0.00000 -0.00000 -0.00000 -0.98601 D53 2.16056 0.00000 0.00000 -0.00000 -0.00000 2.16056 D54 1.12514 -0.00000 0.00000 0.00001 0.00001 1.12515 D55 -0.97777 -0.00000 0.00000 0.00001 0.00001 -0.97776 D56 -3.06705 -0.00000 0.00000 0.00001 0.00001 -3.06704 D57 -1.07359 0.00000 0.00000 0.00001 0.00001 -1.07358 D58 3.10669 0.00000 0.00000 0.00001 0.00001 3.10669 D59 1.01741 0.00000 0.00000 0.00001 0.00001 1.01741 D60 -3.11879 0.00000 0.00000 0.00001 0.00001 -3.11878 D61 1.06149 0.00000 0.00000 0.00001 0.00001 1.06149 D62 -1.02779 0.00000 0.00000 0.00001 0.00001 -1.02779 D63 1.94482 0.00000 0.00000 0.00001 0.00001 1.94483 D64 -1.22666 0.00000 0.00000 0.00001 0.00001 -1.22664 D65 -2.15645 0.00000 0.00000 0.00001 0.00001 -2.15644 D66 0.95526 0.00000 0.00000 0.00001 0.00001 0.95527 D67 -0.09340 0.00000 0.00000 0.00001 0.00001 -0.09339 D68 3.01831 0.00000 0.00000 0.00001 0.00001 3.01832 D69 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D70 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D71 3.13669 0.00000 0.00000 -0.00000 -0.00000 3.13669 D72 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D73 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D74 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D75 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D76 -3.12984 0.00000 0.00000 0.00000 0.00000 -3.12983 D77 -3.13914 -0.00000 0.00000 0.00000 0.00000 -3.13914 D78 0.00262 -0.00000 0.00000 0.00000 0.00000 0.00262 D79 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13980 0.00000 0.00000 -0.00000 -0.00000 -3.13980 D81 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13258 -0.00000 0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 -0.00000 0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D86 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D87 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D88 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00275 D89 -3.03100 -0.00000 0.00000 0.00001 0.00001 -3.03099 D90 0.11130 0.00000 0.00000 0.00001 0.00001 0.11132 D91 0.11594 0.00000 0.00000 0.00001 0.00001 0.11595 D92 -3.02494 0.00000 0.00000 0.00002 0.00002 -3.02493 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D96 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14100 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D100 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D102 0.01326 0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D104 -3.12904 -0.00000 0.00000 0.00000 0.00000 -3.12904 D105 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D108 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 0.00000 -0.00000 -0.00000 3.13150 D112 -0.00646 0.00000 0.00000 -0.00000 -0.00000 -0.00646 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D116 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.805041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747294 -1.743848 2.565051 2 9 0 -3.543907 -1.092391 1.743312 3 9 0 -7.012277 -1.094036 -1.394625 4 8 0 -0.864944 0.257817 -1.278723 5 7 0 -2.114325 2.041046 0.697261 6 7 0 1.541051 -1.028297 0.241952 7 7 0 -1.823945 2.732763 -0.429236 8 7 0 -3.466170 3.759450 0.714498 9 7 0 8.629805 0.991825 -1.645782 10 6 0 -1.554007 -0.222514 -0.148068 11 6 0 -0.891258 -1.574439 0.258612 12 6 0 -1.417097 0.803471 1.000058 13 6 0 -3.033847 -0.459032 -0.479766 14 6 0 -0.807067 -2.534100 -0.932227 15 6 0 0.474433 -1.400014 0.874056 16 6 0 -3.958614 -0.880208 0.471251 17 6 0 -3.520164 -0.263898 -1.771320 18 6 0 2.646793 -0.984821 1.067091 19 6 0 -5.295201 -1.101239 0.199464 20 6 0 -4.854850 -0.472605 -2.096968 21 6 0 -3.095936 2.667848 1.360354 22 6 0 2.403118 -1.339582 2.362622 23 6 0 -5.719299 -0.887636 -1.100494 24 6 0 3.942750 -0.568976 0.499848 25 6 0 -2.662283 3.750478 -0.374521 26 6 0 5.123727 -0.629094 1.248055 27 6 0 4.000766 -0.101242 -0.816946 28 6 0 6.329842 -0.228302 0.701885 29 6 0 5.202476 0.301191 -1.373887 30 6 0 6.374300 0.240250 -0.614999 31 6 0 7.622243 0.655976 -1.185714 32 1 0 -1.536913 -2.014356 1.022429 33 1 0 -0.359591 1.030070 1.142985 34 1 0 -1.830287 0.414693 1.928974 35 1 0 -0.148686 -2.126442 -1.698774 36 1 0 -1.794591 -2.698525 -1.367366 37 1 0 -0.410374 -3.498514 -0.607897 38 1 0 -1.055025 1.212100 -1.357873 39 1 0 -2.820829 0.053025 -2.534427 40 1 0 -5.976131 -1.427352 0.975005 41 1 0 -5.224490 -0.319181 -3.103404 42 1 0 -3.498399 2.302328 2.294212 43 1 0 3.089260 -1.380425 3.194716 44 1 0 -2.688784 4.508212 -1.144569 45 1 0 5.108258 -0.998564 2.266802 46 1 0 3.087382 -0.056810 -1.396417 47 1 0 7.239419 -0.279249 1.288908 48 1 0 5.237970 0.663972 -2.394617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417472 0.000000 3 F 8.735688 4.677205 0.000000 4 O 4.623913 4.258239 6.295288 0.000000 5 N 5.099307 3.599494 6.180183 2.940302 0.000000 6 N 2.557119 5.302357 8.708739 3.123356 4.794784 7 N 5.968004 4.723350 6.518831 2.786874 1.353436 8 N 7.173849 4.960329 6.370213 4.795909 2.186479 9 N 9.346069 12.807387 15.782542 9.530150 11.046586 10 C 3.869297 2.879880 5.666231 1.408511 2.480371 11 C 2.834292 3.077865 6.358527 2.391914 3.841880 12 C 3.690884 2.944493 6.375037 2.407375 1.452379 13 C 5.021821 2.367145 4.131356 2.419989 2.912267 14 C 3.907875 4.089905 6.386880 2.813932 5.029525 15 C 1.747038 4.122778 7.828881 3.029321 4.309736 16 C 5.222589 1.354674 3.584979 3.732064 3.462110 17 C 6.261434 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228452 9.968431 4.402191 5.653397 19 C 6.520790 2.334647 2.342973 4.864077 4.498859 20 C 7.398277 4.104931 2.352437 4.137921 4.651520 21 C 5.973673 3.806144 6.089286 4.213111 1.340199 22 C 1.716439 5.984292 10.140358 5.146970 5.882973 23 C 7.482389 3.586292 1.341979 4.990851 4.980456 24 C 3.982000 7.607246 11.130020 5.192381 6.598435 25 C 7.103092 5.358718 6.590325 4.030718 2.090725 26 C 4.704288 8.694125 12.429100 6.560137 7.734496 27 C 4.972036 8.028660 11.072781 4.900744 6.654063 28 C 6.077262 9.966050 13.533551 7.478240 8.743794 29 C 6.288566 9.389261 12.294198 6.068321 7.800791 30 C 6.761107 10.281459 13.475481 7.269628 8.776198 31 C 8.190990 11.675567 14.740263 8.497030 10.013230 32 H 2.769559 2.323299 6.055474 3.302970 4.109188 33 H 3.307882 3.873642 7.430312 2.591607 2.073605 34 H 3.421668 2.289600 6.338422 3.353478 2.059810 35 H 4.373713 4.944162 6.947464 2.524710 5.193523 36 H 4.778754 3.913577 5.458881 3.100332 5.179619 37 H 3.806133 4.597460 7.070048 3.842741 5.940843 38 H 5.232142 4.595929 6.388151 0.976244 2.456185 39 H 6.478034 4.487078 4.492565 2.333285 3.859428 40 H 6.916130 2.572588 2.607652 5.834665 5.198122 41 H 8.356031 5.187761 2.591623 4.761095 5.448747 42 H 5.871184 3.439430 6.122921 4.886817 2.129362 43 H 2.452215 6.796208 11.098880 6.191221 6.709773 44 H 8.040906 6.359076 7.080983 4.627121 3.131972 45 H 4.434232 8.668495 12.661854 7.058922 7.991771 46 H 4.900545 7.409745 10.152781 3.966576 5.986840 47 H 6.776525 10.823484 14.525016 8.518326 9.655379 48 H 7.110702 9.865527 12.416084 6.217374 8.093966 6 7 8 9 10 6 N 0.000000 7 N 5.091097 0.000000 8 N 6.943924 2.249248 0.000000 9 N 7.608867 10.667321 12.631044 0.000000 10 C 3.221923 2.980869 4.500713 10.364738 0.000000 11 C 2.492925 4.460385 5.940402 10.043060 1.559592 12 C 3.561003 2.435277 3.608054 10.391159 1.545828 13 C 4.666330 3.413791 4.405537 11.811239 1.534891 14 C 3.026516 5.387661 7.027895 10.099300 2.552696 15 C 1.294373 4.905197 6.494142 8.864568 2.558479 16 C 5.506435 4.291998 4.672055 12.901729 2.568707 17 C 5.500315 3.695717 4.729644 12.215332 2.549987 18 C 1.380366 6.003909 7.746015 6.860265 4.438969 19 C 6.836774 5.210034 5.218900 14.201818 3.858688 20 C 6.832781 4.716153 5.267169 13.571442 3.841396 21 C 6.034399 2.196545 1.321286 12.220430 3.606532 22 C 2.310259 6.499733 7.947640 7.763658 4.817701 23 C 7.384757 5.360192 5.474139 14.481937 4.324253 24 C 2.458789 6.709653 8.583323 5.385937 5.545644 25 C 6.394118 1.319677 1.353617 11.693482 4.130886 26 C 3.742616 7.898452 9.660763 4.826412 6.834223 27 C 2.833883 6.489157 8.544319 4.828019 5.596213 28 C 4.876889 8.748234 10.576586 3.505721 7.929535 29 C 4.217168 7.495032 9.563803 3.506777 6.886723 30 C 5.069898 8.570785 10.535045 2.591270 7.955515 31 C 6.469613 9.701328 11.670272 1.157428 9.276422 32 H 3.324954 4.972410 6.095383 10.932457 2.140340 33 H 2.942988 2.741419 4.157397 9.412116 2.159262 34 H 4.036606 3.306757 3.916435 11.069123 2.190083 35 H 2.797776 5.294346 7.174490 9.316024 2.829233 36 H 4.062767 5.511791 6.988116 11.061836 2.770415 37 H 3.260717 6.392098 7.985277 10.147176 3.500216 38 H 3.783970 1.940624 4.073983 9.691611 1.941836 39 H 5.282379 3.550577 4.970872 11.523369 2.715781 40 H 7.563375 6.043103 5.768074 15.035102 4.718910 41 H 7.580686 5.294265 5.856902 13.992315 4.713364 42 H 6.379725 3.225871 2.149358 12.819294 4.014999 43 H 3.352576 7.361449 8.691574 7.730176 5.837371 44 H 7.104004 2.100444 2.149676 11.862826 4.965934 45 H 4.101935 8.321470 9.928200 5.627721 7.128789 46 H 2.453401 5.730471 7.872030 5.646261 4.809192 47 H 5.841968 9.704061 11.456468 3.487292 8.910245 48 H 4.845872 7.616644 9.747340 3.488952 7.208591 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904516 3.077203 0.000000 15 C 1.508080 2.906735 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825880 4.481557 17 C 3.570615 3.639053 1.393805 3.635766 4.923980 18 C 3.676831 4.440460 5.910913 4.280968 2.220089 19 C 4.429688 4.394152 2.446938 4.845324 5.816616 20 C 4.740555 4.799801 2.435483 4.689449 6.171574 21 C 4.906266 2.534603 3.628673 6.128223 5.434291 22 C 3.915983 4.587297 6.197994 4.752703 2.437069 23 C 5.062495 5.077511 2.789383 5.183549 6.521020 24 C 4.943357 5.555338 7.045895 5.336039 3.586067 25 C 5.647312 3.482069 4.227187 6.576381 6.158368 26 C 6.168688 6.700457 8.340282 6.599773 4.727592 27 C 5.221018 5.785607 7.051772 5.389559 4.120839 28 C 7.358863 7.821031 9.440774 7.676100 5.973974 29 C 6.581537 7.050294 8.319520 6.659471 5.504701 30 C 7.539537 7.976935 9.435069 7.705173 6.302077 31 C 8.918549 9.301022 10.737498 9.016324 7.717572 32 H 1.092618 2.820463 2.629912 2.150230 2.108304 33 H 2.801474 1.090914 3.464447 4.148500 2.583259 34 H 2.761979 1.088466 2.830897 4.234245 3.117330 35 H 2.165059 4.180545 3.548294 1.089608 2.745074 36 H 2.173335 4.243958 2.709044 1.091597 3.443628 37 H 2.164289 4.701711 4.017148 1.092084 2.717125 38 H 3.225623 2.420313 2.734866 3.778449 3.760836 39 H 3.764698 3.876367 2.128194 3.649041 4.958611 40 H 5.137197 5.075627 3.422139 5.619755 6.451412 41 H 5.626342 5.709202 3.420811 5.397546 7.033215 42 H 5.096094 2.872842 3.941557 6.406576 5.613161 43 H 4.950037 5.467466 7.200224 5.791717 3.496165 44 H 6.496050 4.465615 5.023400 7.292470 6.999137 45 H 6.352846 6.887106 8.609797 6.898024 4.855228 46 H 4.568577 5.174313 6.202539 4.638877 3.713050 47 H 8.297405 8.728745 10.425955 8.646603 6.869734 48 H 7.043972 7.472161 8.564506 6.993478 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633051 6.826980 0.000000 19 C 1.381734 2.781345 7.990094 0.000000 20 C 2.750478 1.389601 8.157713 2.421299 0.000000 21 C 3.758114 4.310740 6.812263 4.515578 4.990922 22 C 6.652814 7.302865 1.365150 8.000011 8.562575 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907543 7.806815 1.474515 9.258146 9.173358 25 C 4.882526 4.336153 7.258621 5.549854 5.060495 26 C 9.118958 9.163343 2.508883 10.482201 10.525477 27 C 8.100492 7.582986 2.482650 9.404684 8.955350 28 C 10.311668 10.155818 3.777638 11.668594 11.532155 29 C 9.419438 8.749956 3.760813 10.707169 10.112933 30 C 10.450095 9.974551 4.269020 11.774557 11.348929 31 C 11.799222 11.195639 5.702845 13.109801 12.561127 32 H 2.730335 3.847392 4.308750 3.954212 4.807946 33 H 4.129571 4.489627 3.619930 5.458293 5.741314 34 H 2.886434 4.124117 4.769248 4.158712 5.113070 35 H 4.558251 3.852427 4.094876 5.580409 5.004169 36 H 3.371911 3.011343 5.346892 4.154582 3.853858 37 H 4.539833 4.635416 4.297733 5.500936 5.579142 38 H 4.019239 2.902830 4.940684 5.075030 4.221749 39 H 3.346577 1.082517 6.628947 3.863807 2.145903 40 H 2.150235 3.863638 8.634763 1.082349 3.406734 41 H 3.833452 2.163846 8.932704 3.394930 1.083091 42 H 3.696420 4.807758 7.076338 4.381865 5.368676 43 H 7.572319 8.342220 2.208862 8.907788 9.588271 44 H 5.767011 4.884367 7.970773 6.329754 5.514295 45 H 9.243710 9.554885 2.738304 10.607375 10.889566 46 H 7.335682 6.621413 2.669118 8.596823 7.983903 47 H 11.243917 11.186325 4.651801 12.608698 12.560768 48 H 9.755760 8.829176 4.627757 10.990583 10.160975 21 22 23 24 25 21 C 0.000000 22 C 6.877763 0.000000 23 C 5.057595 8.841442 0.000000 24 C 7.794909 2.536577 9.798869 0.000000 25 C 2.090439 7.684981 5.602186 7.940318 0.000000 26 C 8.856935 3.024693 11.097466 1.399334 9.079392 27 C 7.922858 3.767707 9.755946 1.398602 7.708936 28 C 9.882640 4.405922 12.201029 2.419729 9.891797 29 C 9.052115 4.948741 10.989688 2.419707 8.645851 30 C 9.973998 5.208875 12.155780 2.794668 9.697389 31 C 11.198636 6.619078 13.430813 4.228510 10.770582 32 H 4.946492 4.216074 4.823760 5.691126 6.037486 33 H 3.196428 3.838662 6.118600 4.634729 3.873736 34 H 2.646111 4.602961 5.098839 6.028097 4.138329 35 H 6.405448 4.860637 5.737971 4.898927 6.527634 36 H 6.158889 5.777568 4.330574 6.398324 6.582421 37 H 7.007872 4.626090 5.936668 5.362740 7.594303 38 H 3.697740 5.684357 5.121581 5.621486 3.161269 39 H 4.699181 7.294522 3.367809 7.439066 4.285031 40 H 5.021422 8.493821 2.159850 9.967285 6.293865 41 H 5.777388 9.439229 2.140006 9.853126 5.529361 42 H 1.080589 6.935134 5.160649 8.175257 3.149344 43 H 7.616433 1.079278 9.812359 2.940954 8.493872 44 H 3.134861 8.510261 6.188792 8.512296 1.080665 45 H 9.031779 2.728234 11.339621 2.159880 9.482156 46 H 7.297738 4.030396 8.850734 2.142379 6.971253 47 H 10.747560 5.066259 13.191200 3.402145 10.818937 48 H 9.357848 5.889137 11.141992 3.402306 8.719019 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806907 6.140781 8.073325 7.518208 8.387592 33 H 5.729803 4.912627 6.821040 6.148374 7.004257 34 H 7.064804 6.465867 8.276889 7.770555 8.591710 35 H 6.222877 4.700746 7.165015 5.885057 7.023187 36 H 7.680241 6.374559 8.740150 7.612968 8.713968 37 H 6.504183 5.571653 7.605283 6.821187 7.746626 38 H 6.953979 5.251522 7.800873 6.323474 7.529357 39 H 8.825442 7.036170 9.710182 8.110602 9.395193 40 H 11.131874 10.222921 12.367267 11.552766 12.563525 41 H 11.230175 9.506878 12.165158 10.587620 11.875902 42 H 9.166719 8.467226 10.272970 9.652188 10.496945 43 H 2.914282 4.308200 4.247701 5.307132 5.285074 44 H 9.651523 8.130465 10.352757 8.945591 10.031721 45 H 1.083786 3.397238 2.129444 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323008 3.266367 0.000000 34 H 9.955391 2.609247 1.777474 0.000000 35 H 8.269971 3.056907 4.252487 4.737689 0.000000 36 H 9.998121 2.499121 4.718422 4.534231 1.773728 37 H 9.061820 2.475838 4.855537 4.874941 1.772307 38 H 8.696774 4.038326 2.602125 3.469906 3.476137 39 H 10.547052 4.309725 4.531630 4.586275 3.548061 40 H 13.925686 4.478112 6.132916 4.635861 6.449568 41 H 13.025628 5.787430 6.596934 6.114246 5.568030 42 H 11.768136 4.909035 3.577161 2.545420 6.839482 43 H 6.624426 5.149968 4.681310 5.387624 5.914988 44 H 11.007210 6.968973 4.770274 5.190432 7.125860 45 H 4.580118 6.836563 5.939335 7.089064 6.680821 46 H 4.595369 5.573769 4.417182 5.955166 3.853172 47 H 2.673004 8.950174 7.712364 9.118706 8.180616 48 H 2.673250 8.046657 6.631843 8.289501 6.106282 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979954 4.813306 0.000000 39 H 3.160098 4.704810 2.417808 0.000000 40 H 4.958615 6.145969 6.051968 4.946065 0.000000 41 H 4.520985 6.285811 4.772435 2.497971 4.292602 42 H 6.427958 7.183864 4.527295 5.369751 4.667974 43 H 6.811900 5.585123 6.679996 8.355059 9.333308 44 H 7.265417 8.341872 3.684973 4.668815 7.108457 45 H 7.984132 6.705889 7.484074 9.328883 11.167645 46 H 5.550961 4.970049 4.332569 6.017814 9.468331 47 H 9.722244 8.513570 8.833310 10.767399 13.269041 48 H 7.862477 7.240335 6.401333 8.083133 11.894707 41 42 43 44 45 41 H 0.000000 42 H 6.243874 0.000000 43 H 10.483844 7.600713 0.000000 44 H 5.794011 4.164927 9.321547 0.000000 45 H 11.664748 9.217982 2.254595 10.136858 0.000000 46 H 8.489397 7.909411 4.778123 7.366610 4.288357 47 H 13.215257 11.089450 4.697714 11.287639 2.452659 48 H 10.532428 10.049551 6.327492 8.897990 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747187 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4851935836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 0.000000 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2251. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3283 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2251. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1289 581. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000674 -0.000002754 -0.000001733 2 9 0.000000444 -0.000002066 -0.000000194 3 9 -0.000000202 0.000001197 0.000000291 4 8 -0.000000276 0.000001413 0.000000586 5 7 0.000000258 -0.000000660 0.000002478 6 7 -0.000000231 -0.000000373 -0.000001310 7 7 -0.000000198 0.000000340 0.000003703 8 7 -0.000000289 -0.000000932 0.000004882 9 7 -0.000000385 0.000002038 -0.000000549 10 6 -0.000000036 0.000000106 0.000000136 11 6 0.000000173 -0.000000444 -0.000001393 12 6 0.000000125 -0.000001162 0.000001282 13 6 0.000000019 0.000000308 0.000000419 14 6 -0.000000148 0.000001042 -0.000002320 15 6 0.000000234 -0.000000728 -0.000001819 16 6 0.000000260 -0.000000579 -0.000000398 17 6 -0.000000405 0.000001702 0.000000409 18 6 0.000000615 -0.000000938 -0.000001233 19 6 -0.000000157 -0.000000475 -0.000000202 20 6 -0.000000287 0.000002039 0.000000519 21 6 0.000000038 -0.000001556 0.000003457 22 6 0.000000426 -0.000002479 -0.000001945 23 6 -0.000000221 0.000000845 0.000000543 24 6 0.000000006 -0.000000404 -0.000001342 25 6 0.000000073 0.000000060 0.000004467 26 6 0.000000197 -0.000001144 -0.000001598 27 6 -0.000000129 0.000000965 -0.000000721 28 6 0.000000249 -0.000000438 -0.000001593 29 6 -0.000000312 0.000001660 -0.000000643 30 6 -0.000000119 0.000000813 -0.000000737 31 6 -0.000000244 0.000001600 -0.000000755 32 1 0.000000260 -0.000001185 -0.000001728 33 1 0.000000169 -0.000001301 0.000001201 34 1 0.000000403 -0.000002054 0.000000900 35 1 -0.000000247 0.000001755 -0.000002164 36 1 -0.000000179 0.000001356 -0.000002431 37 1 0.000000042 0.000000582 -0.000003576 38 1 -0.000000330 0.000001343 0.000001529 39 1 -0.000000538 0.000002584 0.000000696 40 1 0.000000293 -0.000001288 -0.000000218 41 1 -0.000000581 0.000003077 0.000000796 42 1 0.000000355 -0.000002647 0.000003276 43 1 0.000000662 -0.000003330 -0.000001984 44 1 -0.000000456 0.000001126 0.000005461 45 1 0.000000521 -0.000002232 -0.000001971 46 1 -0.000000278 0.000001604 -0.000000601 47 1 0.000000246 -0.000001121 -0.000001638 48 1 -0.000000497 0.000002738 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005461 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000069 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -1.64D-11 DEPred=-1.81D-11 R= 9.07D-01 Trust test= 9.07D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-8.11956411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30143 R2 3.24360 -0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 0.00000 0.00000 0.00000 0.00000 1.94247 A26 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 -0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 0.00000 0.00000 0.00000 0.00000 2.16126 A42 2.13087 -0.00000 0.00000 -0.00000 -0.00000 2.13087 A43 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A46 2.07484 -0.00000 0.00000 -0.00000 -0.00000 2.07484 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 0.00000 -0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 0.00000 0.00000 2.12558 A51 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A55 2.14383 -0.00000 0.00000 -0.00000 -0.00000 2.14383 A56 2.21121 0.00000 0.00000 0.00000 0.00000 2.21122 A57 1.92338 0.00000 0.00000 0.00000 0.00000 1.92338 A58 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A59 2.24979 0.00000 0.00000 0.00000 0.00000 2.24979 A60 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 A61 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A62 2.13127 -0.00000 0.00000 -0.00000 -0.00000 2.13127 A63 2.12227 0.00000 0.00000 0.00000 0.00000 2.12228 A64 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A66 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A67 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A68 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07412 -0.00000 0.00000 -0.00000 -0.00000 2.07412 A72 2.10835 0.00000 0.00000 0.00000 0.00000 2.10835 A73 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A75 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A76 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A78 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A79 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A80 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A81 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A82 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00652 -0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.12155 -0.00000 0.00000 -0.00001 -0.00001 3.12154 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.13165 0.00000 0.00000 0.00000 0.00000 3.13165 D5 -2.81277 -0.00000 0.00000 0.00000 0.00000 -2.81276 D6 -0.73142 0.00000 0.00000 0.00000 0.00000 -0.73142 D7 1.38944 0.00000 0.00000 0.00000 0.00000 1.38945 D8 3.11487 -0.00000 0.00000 -0.00002 -0.00002 3.11485 D9 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98061 -0.00000 0.00000 -0.00003 -0.00003 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0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.028941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747306 -1.743815 2.565068 2 9 0 -3.543923 -1.092392 1.743304 3 9 0 -7.012253 -1.094049 -1.394677 4 8 0 -0.864932 0.257848 -1.278691 5 7 0 -2.114353 2.041052 0.697290 6 7 0 1.541059 -1.028285 0.241960 7 7 0 -1.823949 2.732791 -0.429187 8 7 0 -3.466257 3.759409 0.714492 9 7 0 8.629819 0.991759 -1.645829 10 6 0 -1.554004 -0.222495 -0.148047 11 6 0 -0.891251 -1.574419 0.258631 12 6 0 -1.417114 0.803484 1.000088 13 6 0 -3.033839 -0.459021 -0.479764 14 6 0 -0.807063 -2.534081 -0.932207 15 6 0 0.474441 -1.399990 0.874070 16 6 0 -3.958615 -0.880208 0.471238 17 6 0 -3.520141 -0.263884 -1.771323 18 6 0 2.646804 -0.984808 1.067095 19 6 0 -5.295198 -1.101247 0.199434 20 6 0 -4.854821 -0.472599 -2.096990 21 6 0 -3.096015 2.667811 1.360349 22 6 0 2.403132 -1.339560 2.362629 23 6 0 -5.719281 -0.887641 -1.100528 24 6 0 3.942761 -0.568978 0.499843 25 6 0 -2.662322 3.750478 -0.374493 26 6 0 5.123740 -0.629090 1.248047 27 6 0 4.000775 -0.101264 -0.816959 28 6 0 6.329856 -0.228313 0.701866 29 6 0 5.202486 0.301153 -1.373910 30 6 0 6.374312 0.240217 -0.615026 31 6 0 7.622256 0.655925 -1.185752 32 1 0 -1.536904 -2.014337 1.022450 33 1 0 -0.359611 1.030093 1.143022 34 1 0 -1.830306 0.414697 1.928998 35 1 0 -0.148691 -2.126419 -1.698760 36 1 0 -1.794588 -2.698514 -1.367338 37 1 0 -0.410359 -3.498491 -0.607879 38 1 0 -1.055015 1.212131 -1.357836 39 1 0 -2.820799 0.053048 -2.534420 40 1 0 -5.976134 -1.427367 0.974966 41 1 0 -5.224449 -0.319173 -3.103429 42 1 0 -3.498504 2.302266 2.294185 43 1 0 3.089277 -1.380403 3.194721 44 1 0 -2.688816 4.508222 -1.144532 45 1 0 5.108274 -0.998542 2.266799 46 1 0 3.087391 -0.056837 -1.396428 47 1 0 7.239435 -0.279256 1.288887 48 1 0 5.237979 0.663917 -2.394646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417499 0.000000 3 F 8.735705 4.677205 0.000000 4 O 4.623900 4.258238 6.295287 0.000000 5 N 5.099304 3.599484 6.180179 2.940301 0.000000 6 N 2.557119 5.302375 8.708734 3.123349 4.794808 7 N 5.967991 4.723352 6.518848 2.786882 1.353436 8 N 7.173857 4.960289 6.370145 4.795894 2.186479 9 N 9.346070 12.807415 15.782525 9.530147 11.046649 10 C 3.869295 2.879880 5.666231 1.408511 2.480369 11 C 2.834293 3.077867 6.358526 2.391915 3.841879 12 C 3.690882 2.944492 6.375039 2.407375 1.452379 13 C 5.021828 2.367145 4.131357 2.419988 2.912263 14 C 3.907878 4.089893 6.386859 2.813942 5.029524 15 C 1.747039 4.122794 7.828883 3.029312 4.309742 16 C 5.222608 1.354675 3.584979 3.732063 3.462103 17 C 6.261437 3.611038 3.609139 2.750459 3.658282 18 C 2.535371 6.228478 9.968433 4.402181 5.653424 19 C 6.520811 2.334647 2.342973 4.864077 4.498853 20 C 7.398283 4.104930 2.352436 4.137919 4.651517 21 C 5.973685 3.806101 6.089227 4.213096 1.340199 22 C 1.716439 5.984322 10.140370 5.146956 5.882989 23 C 7.482404 3.586292 1.341978 4.990850 4.980452 24 C 3.982001 7.607272 11.130015 5.192373 6.598475 25 C 7.103087 5.358701 6.590305 4.030713 2.090724 26 C 4.704289 8.694154 12.429100 6.560127 7.734532 27 C 4.972036 8.028683 11.072767 4.900742 6.654116 28 C 6.077264 9.966079 13.533546 7.478231 8.743838 29 C 6.288567 9.389284 12.294181 6.068320 7.800850 30 C 6.761108 10.281486 13.475469 7.269623 8.776253 31 C 8.190991 11.675595 14.740248 8.497027 10.013289 32 H 2.769561 2.323303 6.055484 3.302972 4.109180 33 H 3.307876 3.873644 7.430313 2.591603 2.073604 34 H 3.421673 2.289603 6.338432 3.353478 2.059810 35 H 4.373720 4.944150 6.947427 2.524716 5.193525 36 H 4.778755 3.913553 5.458854 3.100354 5.179617 37 H 3.806136 4.597455 7.070035 3.842747 5.940842 38 H 5.232127 4.595929 6.388154 0.976243 2.456186 39 H 6.478030 4.487078 4.492564 2.333284 3.859428 40 H 6.916156 2.572587 2.607653 5.834664 5.198114 41 H 8.356035 5.187761 2.591623 4.761093 5.448746 42 H 5.871205 3.439366 6.122834 4.886797 2.129362 43 H 2.452215 6.796241 11.098896 6.191207 6.709790 44 H 8.040898 6.359063 7.080969 4.627119 3.131971 45 H 4.434234 8.668527 12.661860 7.058910 7.991797 46 H 4.900545 7.409764 10.152764 3.966578 5.986897 47 H 6.776526 10.823515 14.525013 8.518315 9.655421 48 H 7.110702 9.865549 12.416061 6.217377 8.094032 6 7 8 9 10 6 N 0.000000 7 N 5.091111 0.000000 8 N 6.943955 2.249249 0.000000 9 N 7.608866 10.667364 12.631153 0.000000 10 C 3.221928 2.980877 4.500694 10.364749 0.000000 11 C 2.492924 4.460390 5.940386 10.043058 1.559592 12 C 3.561027 2.435276 3.608053 10.391206 1.545828 13 C 4.666330 3.413804 4.405495 11.811240 1.534891 14 C 3.026510 5.387674 7.027870 10.099284 2.552696 15 C 1.294373 4.905197 6.494149 8.864567 2.558478 16 C 5.506442 4.292007 4.672005 12.901740 2.568706 17 C 5.500305 3.695736 4.729595 12.215315 2.549987 18 C 1.380366 6.003919 7.746060 6.860265 4.438973 19 C 6.836778 5.210046 5.218840 14.201822 3.858688 20 C 6.832770 4.716172 5.267109 13.571418 3.841395 21 C 6.034432 2.196545 1.321286 12.220533 3.606512 22 C 2.310259 6.499730 7.947676 7.763660 4.817702 23 C 7.384753 5.360209 5.474075 14.481925 4.324253 24 C 2.458789 6.709673 8.583388 5.385937 5.545651 25 C 6.394138 1.319677 1.353617 11.693556 4.130879 26 C 3.742616 7.898465 9.660831 4.826412 6.834228 27 C 2.833881 6.489195 8.544396 4.828019 5.596224 28 C 4.876890 8.748255 10.576669 3.505721 7.929543 29 C 4.217167 7.495076 9.563894 3.506777 6.886734 30 C 5.069898 8.570820 10.535138 2.591270 7.955525 31 C 6.469612 9.701368 11.670374 1.157428 9.276433 32 H 3.324954 4.972411 6.095358 10.932455 2.140340 33 H 2.943022 2.741406 4.157410 9.412173 2.159262 34 H 4.036631 3.306756 3.916435 11.069173 2.190085 35 H 2.797775 5.294358 7.174469 9.316011 2.829230 36 H 4.062763 5.511812 6.988080 11.061823 2.770419 37 H 3.260702 6.392108 7.985255 10.147142 3.500217 38 H 3.783967 1.940633 4.073973 9.691620 1.941837 39 H 5.282364 3.550598 4.970831 11.523342 2.715781 40 H 7.563382 6.043112 5.768014 15.035112 4.718909 41 H 7.580670 5.294286 5.856842 13.992279 4.713363 42 H 6.379764 3.225871 2.149358 12.819413 4.014972 43 H 3.352576 7.361444 8.691618 7.730180 5.837372 44 H 7.104020 2.100445 2.149675 11.862895 4.965930 45 H 4.101936 8.321472 9.928259 5.627721 7.128793 46 H 2.453399 5.730518 7.872103 5.646261 4.809204 47 H 5.841968 9.704078 11.456551 3.487292 8.910251 48 H 4.845870 7.616698 9.747437 3.488952 7.208604 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077192 0.000000 15 C 1.508080 2.906744 3.876380 2.488182 0.000000 16 C 3.152118 3.094144 1.391766 3.825864 4.481566 17 C 3.570613 3.639054 1.393806 3.635754 4.923975 18 C 3.676832 4.440485 5.910916 4.280963 2.220089 19 C 4.429688 4.394153 2.446938 4.845305 5.816624 20 C 4.740553 4.799803 2.435483 4.689432 6.171570 21 C 4.906249 2.534603 3.628630 6.128197 5.434301 22 C 3.915983 4.587312 6.197999 4.752701 2.437069 23 C 5.062494 5.077512 2.789384 5.183530 6.521022 24 C 4.943356 5.555371 7.045897 5.336030 3.586066 25 C 5.647306 3.482067 4.227172 6.576375 6.158370 26 C 6.168689 6.700487 8.340285 6.599767 4.727593 27 C 5.221016 5.785650 7.051772 5.389544 4.120838 28 C 7.358862 7.821067 9.440777 7.676091 5.973974 29 C 6.581535 7.050341 8.319520 6.659454 5.504699 30 C 7.539536 7.976978 9.435070 7.705159 6.302077 31 C 8.918547 9.301068 10.737499 9.016309 7.717572 32 H 1.092618 2.820455 2.629919 2.150229 2.108304 33 H 2.801477 1.090914 3.464446 4.148508 2.583270 34 H 2.761980 1.088466 2.830903 4.234243 3.117342 35 H 2.165059 4.180551 3.548274 1.089608 2.745077 36 H 2.173335 4.243958 2.709033 1.091597 3.443627 37 H 2.164290 4.701712 4.017143 1.092084 2.717121 38 H 3.225623 2.420312 2.734868 3.778458 3.760827 39 H 3.764697 3.876369 2.128195 3.649035 4.958602 40 H 5.137197 5.075627 3.422139 5.619735 6.451422 41 H 5.626339 5.709204 3.420811 5.397530 7.033208 42 H 5.096070 2.872842 3.941498 6.406537 5.613174 43 H 4.950037 5.467479 7.200231 5.791715 3.496165 44 H 6.496047 4.465613 5.023391 7.292469 6.999137 45 H 6.352848 6.887128 8.609802 6.898023 4.855230 46 H 4.568574 5.174359 6.202538 4.638858 3.713048 47 H 8.297405 8.728777 10.425958 8.646595 6.869735 48 H 7.043969 7.472212 8.564504 6.993457 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633065 6.826973 0.000000 19 C 1.381734 2.781346 7.990106 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758062 4.310695 6.812312 4.515521 4.990868 22 C 6.652832 7.302862 1.365149 8.000030 8.562575 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907555 7.806804 1.474515 9.258155 9.173346 25 C 4.882508 4.336138 7.258645 5.549834 5.060477 26 C 9.118973 9.163332 2.508883 10.482213 10.525466 27 C 8.100500 7.582970 2.482649 9.404687 8.955331 28 C 10.311682 10.155805 3.777638 11.668604 11.532141 29 C 9.419445 8.749939 3.760813 10.707170 10.112910 30 C 10.450105 9.974535 4.269020 11.774563 11.348910 31 C 11.799232 11.195622 5.702845 13.109805 12.561105 32 H 2.730342 3.847400 4.308751 3.954221 4.807955 33 H 4.129572 4.489625 3.619962 5.458295 5.741313 34 H 2.886441 4.124124 4.769277 4.158721 5.113078 35 H 4.558229 3.852399 4.094877 5.580381 5.004135 36 H 3.371886 3.011338 5.346889 4.154552 3.853844 37 H 4.539826 4.635410 4.297719 5.500926 5.579132 38 H 4.019239 2.902833 4.940677 5.075033 4.221752 39 H 3.346577 1.082517 6.628932 3.863807 2.145902 40 H 2.150235 3.863638 8.634779 1.082349 3.406734 41 H 3.833451 2.163846 8.932691 3.394930 1.083091 42 H 3.696346 4.807697 7.076399 4.381779 5.368602 43 H 7.572340 8.342219 2.208862 8.907810 9.588274 44 H 5.766999 4.884359 7.970791 6.329740 5.514285 45 H 9.243728 9.554878 2.738304 10.607392 10.889560 46 H 7.335687 6.621396 2.669118 8.596822 7.983882 47 H 11.243932 11.186313 4.651801 12.608711 12.560755 48 H 9.755765 8.829157 4.627757 10.990580 10.160948 21 22 23 24 25 21 C 0.000000 22 C 6.877805 0.000000 23 C 5.057537 8.841452 0.000000 24 C 7.794975 2.536578 9.798866 0.000000 25 C 2.090439 7.684994 5.602167 7.940358 0.000000 26 C 8.857005 3.024694 11.097466 1.399334 9.079428 27 C 7.922934 3.767708 9.755936 1.398602 7.708992 28 C 9.882722 4.405924 12.201026 2.419729 9.891845 29 C 9.052202 4.948742 10.989675 2.419708 8.645917 30 C 9.974087 5.208877 12.155771 2.794668 9.697450 31 C 11.198734 6.619080 13.430802 4.228510 10.770651 32 H 4.946465 4.216074 4.823770 5.691126 6.037476 33 H 3.196445 3.838677 6.118601 4.634772 3.873735 34 H 2.646111 4.602982 5.098847 6.028134 4.138328 35 H 6.405428 4.860640 5.737937 4.898924 6.527629 36 H 6.158850 5.777566 4.330549 6.398317 6.582416 37 H 7.007849 4.626082 5.936656 5.362718 7.594297 38 H 3.697731 5.684343 5.121584 5.621484 3.161266 39 H 4.699145 7.294511 3.367809 7.439046 4.285019 40 H 5.021364 8.493845 2.159851 9.967299 6.293844 41 H 5.777337 9.439225 2.140006 9.853106 5.529344 42 H 1.080589 6.935191 5.160565 8.175337 3.149344 43 H 7.616482 1.079278 9.812373 2.940955 8.493887 44 H 3.134861 8.510268 6.188779 8.512328 1.080665 45 H 9.031841 2.728236 11.339626 2.159880 9.482182 46 H 7.297810 4.030396 8.850720 2.142379 6.971312 47 H 10.747643 5.066260 13.191199 3.402144 10.818982 48 H 9.357939 5.889138 11.141975 3.402306 8.719095 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806907 6.140779 8.073325 7.518206 8.387591 33 H 5.729840 4.912684 6.821083 6.148433 7.004310 34 H 7.064838 6.465911 8.276929 7.770602 8.591755 35 H 6.222877 4.700733 7.165011 5.885042 7.023177 36 H 7.680236 6.374548 8.740143 7.612956 8.713957 37 H 6.504166 5.571622 7.605261 6.821153 7.746596 38 H 6.953972 5.251530 7.800870 6.323484 7.529361 39 H 8.825422 7.036147 9.710160 8.110576 9.395168 40 H 11.131893 10.222928 12.367284 11.552772 12.563536 41 H 11.230156 9.506850 12.165134 10.587588 11.875872 42 H 9.166807 8.467312 10.273071 9.652285 10.497050 43 H 2.914285 4.308202 4.247704 5.307134 5.285077 44 H 9.651551 8.130516 10.352796 8.945652 10.031776 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323063 3.266360 0.000000 34 H 9.955439 2.609238 1.777474 0.000000 35 H 8.269959 3.056907 4.252503 4.737692 0.000000 36 H 9.998109 2.499118 4.718430 4.534225 1.773728 37 H 9.061788 2.475841 4.855543 4.874940 1.772307 38 H 8.696781 4.038326 2.602117 3.469907 3.476143 39 H 10.547026 4.309733 4.531627 4.586281 3.548037 40 H 13.925696 4.478119 6.132918 4.635868 6.449541 41 H 13.025595 5.787439 6.596932 6.114254 5.567994 42 H 11.768249 4.908996 3.577185 2.545420 6.839452 43 H 6.624430 5.149969 4.681323 5.387646 5.914992 44 H 11.007274 6.968966 4.770270 5.190431 7.125859 45 H 4.580118 6.836566 5.939360 7.089093 6.680826 46 H 4.595369 5.573767 4.417244 5.955211 3.853154 47 H 2.673005 8.950174 7.712403 9.118744 8.180614 48 H 2.673250 8.046653 6.631907 8.289551 6.106263 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979975 4.813312 0.000000 39 H 3.160108 4.704807 2.417813 0.000000 40 H 4.958581 6.145958 6.051969 4.946065 0.000000 41 H 4.520975 6.285801 4.772439 2.497970 4.292602 42 H 6.427899 7.183829 4.527283 5.369702 4.667885 43 H 6.811897 5.585115 6.679982 8.355049 9.333337 44 H 7.265420 8.341871 3.684972 4.668810 7.108442 45 H 7.984132 6.705880 7.484062 9.328866 11.167668 46 H 5.550948 4.970014 4.332585 6.017791 9.468333 47 H 9.722238 8.513550 8.833304 10.767377 13.269060 48 H 7.862462 7.240297 6.401350 8.083106 11.894708 41 42 43 44 45 41 H 0.000000 42 H 6.243803 0.000000 43 H 10.483842 7.600781 0.000000 44 H 5.794002 4.164927 9.321554 0.000000 45 H 11.664735 9.218064 2.254596 10.136875 0.000000 46 H 8.489367 7.909488 4.778125 7.366666 4.288358 47 H 13.215235 11.089554 4.697716 11.287676 2.452658 48 H 10.532390 10.049650 6.327495 8.898063 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747194 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4850863360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000001 -0.000000 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2832 2486. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000490 -0.000002689 -0.000002085 2 9 0.000000371 -0.000001973 -0.000000530 3 9 -0.000000271 0.000001163 0.000000331 4 8 -0.000000210 0.000001258 0.000000517 5 7 -0.000000110 -0.000000955 0.000002701 6 7 0.000000307 -0.000000047 -0.000001272 7 7 -0.000000235 0.000000352 0.000003269 8 7 0.000000141 -0.000000810 0.000004707 9 7 -0.000000349 0.000002114 -0.000000574 10 6 -0.000000029 0.000000053 0.000000186 11 6 0.000000069 -0.000000199 -0.000001398 12 6 0.000000173 -0.000001078 0.000001191 13 6 -0.000000179 0.000000418 0.000000047 14 6 -0.000000023 0.000000826 -0.000002546 15 6 0.000000247 -0.000001156 -0.000001249 16 6 0.000000078 -0.000000765 0.000000243 17 6 -0.000000307 0.000001751 0.000000588 18 6 0.000000011 -0.000001183 -0.000001647 19 6 0.000000263 -0.000000430 0.000000118 20 6 -0.000000469 0.000002006 0.000000577 21 6 0.000000393 -0.000001791 0.000003666 22 6 0.000000596 -0.000002397 -0.000001719 23 6 -0.000000145 0.000000992 0.000000054 24 6 0.000000212 -0.000000391 -0.000001257 25 6 -0.000000387 0.000000395 0.000004631 26 6 0.000000326 -0.000001148 -0.000001590 27 6 -0.000000180 0.000001057 -0.000000887 28 6 0.000000066 -0.000000606 -0.000001207 29 6 -0.000000305 0.000001653 -0.000000618 30 6 -0.000000154 0.000000947 -0.000001059 31 6 -0.000000246 0.000001509 -0.000000711 32 1 0.000000284 -0.000001142 -0.000001764 33 1 0.000000169 -0.000001219 0.000001314 34 1 0.000000330 -0.000002263 0.000000908 35 1 -0.000000255 0.000001807 -0.000002124 36 1 -0.000000152 0.000001366 -0.000002418 37 1 0.000000001 0.000000634 -0.000003531 38 1 -0.000000309 0.000001406 0.000001651 39 1 -0.000000495 0.000002533 0.000000731 40 1 0.000000221 -0.000001312 -0.000000246 41 1 -0.000000620 0.000003069 0.000000793 42 1 0.000000341 -0.000002570 0.000003241 43 1 0.000000721 -0.000003270 -0.000001990 44 1 -0.000000379 0.000001080 0.000005403 45 1 0.000000470 -0.000002237 -0.000002002 46 1 -0.000000259 0.000001595 -0.000000553 47 1 0.000000291 -0.000001104 -0.000001646 48 1 -0.000000504 0.000002755 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005403 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000051 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 2.09D-11 DEPred=-3.03D-11 R=-6.91D-01 Trust test=-6.91D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-4.80045845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058870D-03 Quartic linear search produced a step of -0.73424. Iteration 1 RMS(Cart)= 0.00002869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30143 -0.00000 -0.00000 0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 -0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 -0.00000 0.00000 2.18722 R16 2.94720 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0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R39 2.03954 0.00000 -0.00000 0.00000 0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 -0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 -0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 -0.00000 0.00000 1.56096 A2 1.87882 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.184365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747299 -1.743833 2.565061 2 9 0 -3.543913 -1.092395 1.743309 3 9 0 -7.012268 -1.094050 -1.394646 4 8 0 -0.864940 0.257826 -1.278711 5 7 0 -2.114338 2.041050 0.697267 6 7 0 1.541053 -1.028290 0.241958 7 7 0 -1.823949 2.732770 -0.429226 8 7 0 -3.466193 3.759445 0.714491 9 7 0 8.629808 0.991800 -1.645802 10 6 0 -1.554007 -0.222507 -0.148060 11 6 0 -0.891255 -1.574431 0.258623 12 6 0 -1.417107 0.803478 1.000068 13 6 0 -3.033845 -0.459030 -0.479765 14 6 0 -0.807064 -2.534094 -0.932214 15 6 0 0.474436 -1.400003 0.874065 16 6 0 -3.958614 -0.880212 0.471246 17 6 0 -3.520156 -0.263896 -1.771321 18 6 0 2.646797 -0.984814 1.067095 19 6 0 -5.295200 -1.101248 0.199451 20 6 0 -4.854839 -0.472609 -2.096977 21 6 0 -3.095960 2.667844 1.360350 22 6 0 2.403123 -1.339571 2.362627 23 6 0 -5.719292 -0.887645 -1.100508 24 6 0 3.942753 -0.568975 0.499847 25 6 0 -2.662293 3.750480 -0.374518 26 6 0 5.123735 -0.629112 1.248046 27 6 0 4.000764 -0.101229 -0.816943 28 6 0 6.329851 -0.228326 0.701871 29 6 0 5.202475 0.301198 -1.373888 30 6 0 6.374303 0.240239 -0.615009 31 6 0 7.622246 0.655958 -1.185729 32 1 0 -1.536910 -2.014348 1.022441 33 1 0 -0.359603 1.030079 1.143003 34 1 0 -1.830302 0.414698 1.928980 35 1 0 -0.148683 -2.126438 -1.698762 36 1 0 -1.794588 -2.698520 -1.367354 37 1 0 -0.410372 -3.498507 -0.607883 38 1 0 -1.055023 1.212109 -1.357862 39 1 0 -2.820818 0.053031 -2.534424 40 1 0 -5.976132 -1.427365 0.974989 41 1 0 -5.224474 -0.319185 -3.103414 42 1 0 -3.498431 2.302320 2.294202 43 1 0 3.089267 -1.380413 3.194720 44 1 0 -2.688790 4.508216 -1.144565 45 1 0 5.108270 -0.998593 2.266788 46 1 0 3.087378 -0.056784 -1.396407 47 1 0 7.239431 -0.279287 1.288887 48 1 0 5.237965 0.663989 -2.394615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417482 0.000000 3 F 8.735695 4.677205 0.000000 4 O 4.623909 4.258239 6.295288 0.000000 5 N 5.099310 3.599496 6.180184 2.940301 0.000000 6 N 2.557119 5.302362 8.708737 3.123352 4.794792 7 N 5.968002 4.723355 6.518838 2.786875 1.353436 8 N 7.173855 4.960329 6.370206 4.795905 2.186479 9 N 9.346069 12.807398 15.782534 9.530148 11.046608 10 C 3.869298 2.879880 5.666231 1.408511 2.480371 11 C 2.834293 3.077864 6.358526 2.391914 3.841880 12 C 3.690887 2.944494 6.375037 2.407376 1.452379 13 C 5.021825 2.367145 4.131357 2.419989 2.912267 14 C 3.907876 4.089897 6.386871 2.813935 5.029524 15 C 1.747038 4.122783 7.828881 3.029318 4.309739 16 C 5.222597 1.354674 3.584979 3.732064 3.462111 17 C 6.261437 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228462 9.968432 4.402187 5.653409 19 C 6.520799 2.334647 2.342973 4.864077 4.498860 20 C 7.398281 4.104931 2.352436 4.137921 4.651519 21 C 5.973681 3.806143 6.089279 4.213108 1.340199 22 C 1.716439 5.984304 10.140363 5.146966 5.882982 23 C 7.482396 3.586292 1.341978 4.990851 4.980456 24 C 3.982001 7.607256 11.130018 5.192377 6.598451 25 C 7.103092 5.358721 6.590328 4.030716 2.090725 26 C 4.704288 8.694139 12.429101 6.560136 7.734521 27 C 4.972036 8.028665 11.072773 4.900737 6.654071 28 C 6.077263 9.966064 13.533550 7.478239 8.743821 29 C 6.288566 9.389266 12.294189 6.068316 7.800802 30 C 6.761107 10.281469 13.475476 7.269625 8.776218 31 C 8.190990 11.675578 14.740256 8.497028 10.013252 32 H 2.769560 2.323297 6.055477 3.302971 4.109186 33 H 3.307880 3.873642 7.430312 2.591609 2.073605 34 H 3.421678 2.289599 6.338421 3.353478 2.059810 35 H 4.373712 4.944156 6.947453 2.524714 5.193525 36 H 4.778755 3.913565 5.458869 3.100336 5.179615 37 H 3.806134 4.597451 7.070038 3.842744 5.940842 38 H 5.232139 4.595930 6.388152 0.976244 2.456185 39 H 6.478034 4.487078 4.492565 2.333285 3.859425 40 H 6.916140 2.572587 2.607652 5.834665 5.198123 41 H 8.356034 5.187761 2.591623 4.761095 5.448746 42 H 5.871196 3.439425 6.122907 4.886813 2.129362 43 H 2.452215 6.796222 11.098887 6.191217 6.709783 44 H 8.040905 6.359080 7.080988 4.627119 3.131972 45 H 4.434233 8.668513 12.661858 7.058923 7.991801 46 H 4.900544 7.409745 10.152771 3.966566 5.986837 47 H 6.776525 10.823500 14.525017 8.518326 9.655411 48 H 7.110701 9.865530 12.416072 6.217367 8.093972 6 7 8 9 10 6 N 0.000000 7 N 5.091100 0.000000 8 N 6.943933 2.249248 0.000000 9 N 7.608866 10.667336 12.631076 0.000000 10 C 3.221924 2.980870 4.500710 10.364741 0.000000 11 C 2.492925 4.460385 5.940400 10.043059 1.559593 12 C 3.561013 2.435277 3.608054 10.391179 1.545828 13 C 4.666329 3.413795 4.405532 11.811238 1.534891 14 C 3.026513 5.387663 7.027890 10.099292 2.552696 15 C 1.294373 4.905196 6.494145 8.864567 2.558479 16 C 5.506436 4.292003 4.672052 12.901732 2.568707 17 C 5.500311 3.695721 4.729636 12.215325 2.549987 18 C 1.380366 6.003913 7.746030 6.860265 4.438971 19 C 6.836774 5.210040 5.218896 14.201819 3.858688 20 C 6.832776 4.716158 5.267160 13.571432 3.841396 21 C 6.034410 2.196545 1.321286 12.220463 3.606529 22 C 2.310259 6.499734 7.947653 7.763659 4.817703 23 C 7.384755 5.360199 5.474132 14.481931 4.324253 24 C 2.458788 6.709661 8.583343 5.385937 5.545647 25 C 6.394122 1.319677 1.353617 11.693503 4.130885 26 C 3.742615 7.898468 9.660796 4.826412 6.834228 27 C 2.833883 6.489157 8.544328 4.828019 5.596213 28 C 4.876889 8.748252 10.576623 3.505721 7.929541 29 C 4.217168 7.495035 9.563817 3.506777 6.886724 30 C 5.069898 8.570797 10.535073 2.591270 7.955519 31 C 6.469612 9.701342 11.670302 1.157428 9.276426 32 H 3.324954 4.972410 6.095379 10.932456 2.140340 33 H 2.943001 2.741418 4.157399 9.412141 2.159263 34 H 4.036619 3.306757 3.916434 11.069147 2.190083 35 H 2.797772 5.294350 7.174488 9.316014 2.829234 36 H 4.062764 5.511792 6.988108 11.061828 2.770414 37 H 3.260715 6.392100 7.985273 10.147166 3.500216 38 H 3.783969 1.940624 4.073980 9.691615 1.941836 39 H 5.282374 3.550579 4.970862 11.523358 2.715781 40 H 7.563376 6.043110 5.768072 15.035105 4.718910 41 H 7.580680 5.294269 5.856891 13.992300 4.713364 42 H 6.379739 3.225871 2.149358 12.819332 4.014995 43 H 3.352576 7.361451 8.691590 7.730177 5.837373 44 H 7.104007 2.100444 2.149676 11.862844 4.965933 45 H 4.101934 8.321492 9.928241 5.627721 7.128796 46 H 2.453402 5.730460 7.872025 5.646261 4.809187 47 H 5.841967 9.704084 11.456512 3.487292 8.910252 48 H 4.845872 7.616642 9.747346 3.488951 7.208590 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904517 3.077199 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152117 3.094144 1.391767 3.825872 4.481560 17 C 3.570615 3.639053 1.393805 3.635762 4.923979 18 C 3.676831 4.440472 5.910915 4.280965 2.220089 19 C 4.429687 4.394152 2.446938 4.845315 5.816618 20 C 4.740554 4.799801 2.435483 4.689443 6.171573 21 C 4.906264 2.534603 3.628667 6.128218 5.434297 22 C 3.915983 4.587307 6.197997 4.752701 2.437069 23 C 5.062494 5.077511 2.789383 5.183541 6.521021 24 C 4.943356 5.555353 7.045896 5.336034 3.586066 25 C 5.647311 3.482068 4.227187 6.576380 6.158368 26 C 6.168687 6.700479 8.340286 6.599763 4.727592 27 C 5.221018 5.785616 7.051768 5.389558 4.120839 28 C 7.358861 7.821054 9.440777 7.676090 5.973974 29 C 6.581536 7.050306 8.319517 6.659468 5.504700 30 C 7.539536 7.976953 9.435068 7.705166 6.302077 31 C 8.918548 9.301041 10.737497 9.016317 7.717572 32 H 1.092618 2.820460 2.629914 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148503 2.583263 34 H 2.761981 1.088466 2.830895 4.234244 3.117339 35 H 2.165059 4.180549 3.548289 1.089608 2.745072 36 H 2.173335 4.243956 2.709037 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717126 38 H 3.225623 2.420314 2.734867 3.778451 3.760833 39 H 3.764699 3.876366 2.128195 3.649041 4.958609 40 H 5.137195 5.075628 3.422139 5.619745 6.451415 41 H 5.626342 5.709202 3.420811 5.397541 7.033213 42 H 5.096092 2.872842 3.941547 6.406569 5.613168 43 H 4.950038 5.467475 7.200228 5.791715 3.496165 44 H 6.496050 4.465615 5.023401 7.292470 6.999136 45 H 6.352844 6.887132 8.609804 6.898012 4.855227 46 H 4.568577 5.174314 6.202532 4.638881 3.713050 47 H 8.297404 8.728771 10.425960 8.646591 6.869734 48 H 7.043972 7.472169 8.564500 6.993478 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633056 6.826978 0.000000 19 C 1.381734 2.781346 7.990098 0.000000 20 C 2.750478 1.389601 8.157711 2.421299 0.000000 21 C 3.758109 4.310732 6.812281 4.515573 4.990912 22 C 6.652822 7.302865 1.365150 8.000019 8.562576 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907547 7.806811 1.474515 9.258149 9.173353 25 C 4.882528 4.336151 7.258629 5.549857 5.060494 26 C 9.118966 9.163341 2.508882 10.482207 10.525474 27 C 8.100491 7.582977 2.482649 9.404682 8.955340 28 C 10.311676 10.155815 3.777638 11.668599 11.532151 29 C 9.419437 8.749947 3.760813 10.707167 10.112922 30 C 10.450098 9.974544 4.269020 11.774559 11.348921 31 C 11.799225 11.195632 5.702845 13.109802 12.561118 32 H 2.730336 3.847395 4.308751 3.954214 4.807950 33 H 4.129571 4.489627 3.619944 5.458293 5.741314 34 H 2.886433 4.124115 4.769266 4.158711 5.113068 35 H 4.558244 3.852422 4.094872 5.580400 5.004161 36 H 3.371899 3.011339 5.346889 4.154568 3.853851 37 H 4.539825 4.635413 4.297730 5.500926 5.579135 38 H 4.019239 2.902830 4.940684 5.075031 4.221749 39 H 3.346577 1.082517 6.628942 3.863807 2.145902 40 H 2.150235 3.863638 8.634769 1.082349 3.406734 41 H 3.833451 2.163846 8.932699 3.394930 1.083091 42 H 3.696411 4.807746 7.076360 4.381853 5.368662 43 H 7.572328 8.342221 2.208862 8.907797 9.588274 44 H 5.767014 4.884368 7.970778 6.329758 5.514297 45 H 9.243722 9.554886 2.738304 10.607385 10.889566 46 H 7.335677 6.621401 2.669118 8.596818 7.983891 47 H 11.243926 11.186323 4.651801 12.608706 12.560765 48 H 9.755756 8.829164 4.627757 10.990578 10.160961 21 22 23 24 25 21 C 0.000000 22 C 6.877780 0.000000 23 C 5.057588 8.841446 0.000000 24 C 7.794931 2.536578 9.798868 0.000000 25 C 2.090439 7.684987 5.602188 7.940330 0.000000 26 C 8.856970 3.024694 11.097468 1.399334 9.079415 27 C 7.922870 3.767707 9.755940 1.398602 7.708938 28 C 9.882677 4.405924 12.201029 2.419729 9.891822 29 C 9.052132 4.948741 10.989680 2.419707 8.645858 30 C 9.974026 5.208876 12.155776 2.794668 9.697407 31 C 11.198667 6.619079 13.430808 4.228510 10.770602 32 H 4.946488 4.216075 4.823763 5.691126 6.037485 33 H 3.196430 3.838669 6.118601 4.634748 3.873736 34 H 2.646111 4.602977 5.098837 6.028118 4.138328 35 H 6.405447 4.860633 5.737961 4.898921 6.527635 36 H 6.158879 5.777567 4.330563 6.398319 6.582418 37 H 7.007868 4.626088 5.936659 5.362734 7.594302 38 H 3.697738 5.684354 5.121582 5.621487 3.161267 39 H 4.699172 7.294520 3.367809 7.439059 4.285027 40 H 5.021417 8.493831 2.159850 9.967290 6.293869 41 H 5.777379 9.439229 2.140006 9.853119 5.529360 42 H 1.080589 6.935157 5.160636 8.175284 3.149344 43 H 7.616452 1.079278 9.812366 2.940954 8.493879 44 H 3.134861 8.510264 6.188796 8.512304 1.080665 45 H 9.031821 2.728236 11.339625 2.159880 9.482186 46 H 7.297737 4.030395 8.850724 2.142379 6.971243 47 H 10.747604 5.066260 13.191202 3.402144 10.818968 48 H 9.357858 5.889136 11.141982 3.402306 8.719019 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806906 6.140781 8.073324 7.518208 8.387592 33 H 5.729829 4.912641 6.821068 6.148391 7.004280 34 H 7.064832 6.465881 8.276918 7.770571 8.591733 35 H 6.222866 4.700744 7.165003 5.885053 7.023178 36 H 7.680232 6.374557 8.740140 7.612965 8.713961 37 H 6.504171 5.571654 7.605270 6.821185 7.746618 38 H 6.953984 5.251517 7.800879 6.323471 7.529359 39 H 8.825436 7.036158 9.710175 8.110589 9.395183 40 H 11.131883 10.222921 12.367275 11.552766 12.563528 41 H 11.230169 9.506865 12.165150 10.587606 11.875890 42 H 9.166760 8.467243 10.273013 9.652209 10.496979 43 H 2.914285 4.308199 4.247703 5.307131 5.285075 44 H 9.651542 8.130464 10.352779 8.945593 10.031735 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323032 3.266362 0.000000 34 H 9.955415 2.609244 1.777474 0.000000 35 H 8.269962 3.056907 4.252495 4.737692 0.000000 36 H 9.998113 2.499121 4.718423 4.534227 1.773728 37 H 9.061811 2.475838 4.855540 4.874941 1.772307 38 H 8.696777 4.038326 2.602128 3.469907 3.476141 39 H 10.547042 4.309729 4.531631 4.586274 3.548059 40 H 13.925689 4.478112 6.132916 4.635860 6.449558 41 H 13.025615 5.787434 6.596935 6.114244 5.568022 42 H 11.768173 4.909029 3.577164 2.545419 6.839479 43 H 6.624427 5.149969 4.681316 5.387642 5.914985 44 H 11.007227 6.968972 4.770274 5.190431 7.125862 45 H 4.580118 6.836562 5.939363 7.089097 6.680807 46 H 4.595369 5.573770 4.417188 5.955172 3.853177 47 H 2.673005 8.950173 7.712395 9.118739 8.180602 48 H 2.673250 8.046656 6.631857 8.289513 6.106281 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979957 4.813309 0.000000 39 H 3.160100 4.704810 2.417808 0.000000 40 H 4.958600 6.145958 6.051969 4.946065 0.000000 41 H 4.520980 6.285806 4.772435 2.497970 4.292602 42 H 6.427945 7.183857 4.527292 5.369739 4.667963 43 H 6.811899 5.585121 6.679994 8.355057 9.333320 44 H 7.265416 8.341872 3.684971 4.668813 7.108463 45 H 7.984121 6.705872 7.484081 9.328880 11.167657 46 H 5.550964 4.970058 4.332558 6.017800 9.468327 47 H 9.722232 8.513554 8.833318 10.767393 13.269051 48 H 7.862476 7.240338 6.401327 8.083118 11.894703 41 42 43 44 45 41 H 0.000000 42 H 6.243859 0.000000 43 H 10.483845 7.600739 0.000000 44 H 5.794012 4.164927 9.321550 0.000000 45 H 11.664745 9.218030 2.254599 10.136884 0.000000 46 H 8.489382 7.909415 4.778122 7.366597 4.288357 47 H 13.215250 11.089501 4.697716 11.287668 2.452659 48 H 10.532410 10.049565 6.327491 8.897985 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747185 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4848183223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3542 235. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000653 -0.000002700 -0.000001868 2 9 0.000000407 -0.000002045 -0.000000256 3 9 -0.000000304 0.000001169 0.000000278 4 8 -0.000000266 0.000001346 0.000000616 5 7 0.000000117 -0.000000600 0.000002881 6 7 -0.000000042 -0.000000372 -0.000001398 7 7 0.000000065 0.000000408 0.000003513 8 7 -0.000000139 -0.000001079 0.000004840 9 7 -0.000000224 0.000002099 -0.000000612 10 6 -0.000000127 -0.000000017 0.000000133 11 6 0.000000057 -0.000000272 -0.000001441 12 6 0.000000065 -0.000001244 0.000001178 13 6 -0.000000154 0.000000343 0.000000348 14 6 -0.000000115 0.000000971 -0.000002406 15 6 0.000000246 -0.000000837 -0.000001572 16 6 0.000000185 -0.000000578 -0.000000479 17 6 -0.000000247 0.000001713 0.000000665 18 6 0.000000294 -0.000000953 -0.000001329 19 6 0.000000093 -0.000000460 -0.000000034 20 6 -0.000000383 0.000002032 0.000000484 21 6 0.000000047 -0.000001701 0.000003356 22 6 0.000000464 -0.000002527 -0.000001793 23 6 -0.000000134 0.000000884 0.000000470 24 6 0.000000096 -0.000000407 -0.000001317 25 6 -0.000000261 0.000000296 0.000004558 26 6 0.000000363 -0.000001084 -0.000001543 27 6 -0.000000110 0.000000988 -0.000000895 28 6 0.000000196 -0.000000346 -0.000001742 29 6 0.000000012 0.000001601 -0.000000521 30 6 0.000000016 0.000000906 -0.000000902 31 6 -0.000000771 0.000001396 -0.000000533 32 1 0.000000322 -0.000001173 -0.000001732 33 1 0.000000188 -0.000001236 0.000001188 34 1 0.000000450 -0.000002112 0.000000929 35 1 -0.000000272 0.000001774 -0.000002149 36 1 -0.000000149 0.000001335 -0.000002418 37 1 0.000000056 0.000000598 -0.000003565 38 1 -0.000000289 0.000001359 0.000001583 39 1 -0.000000531 0.000002578 0.000000684 40 1 0.000000264 -0.000001299 -0.000000248 41 1 -0.000000606 0.000003082 0.000000772 42 1 0.000000380 -0.000002600 0.000003176 43 1 0.000000686 -0.000003300 -0.000001983 44 1 -0.000000407 0.000001096 0.000005437 45 1 0.000000457 -0.000002175 -0.000001927 46 1 -0.000000312 0.000001546 -0.000000599 47 1 0.000000190 -0.000001067 -0.000001620 48 1 -0.000000526 0.000002663 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005437 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000102 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -1.41D-11 DEPred=-2.18D-11 R= 6.45D-01 Trust test= 6.45D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.03362005D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22209 0.77791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 0.00000 -0.00000 0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R15 2.18722 0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 -0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.14016 D97 3.14100 0.00000 -0.00000 0.00000 0.00000 3.14100 D98 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D99 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D100 3.13832 0.00000 0.00000 -0.00000 0.00000 3.13832 D101 -3.13575 -0.00000 -0.00000 -0.00000 -0.00000 -3.13575 D102 0.01326 -0.00000 -0.00000 -0.00000 -0.00000 0.01326 D103 0.00513 0.00000 -0.00000 -0.00000 -0.00000 0.00513 D104 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D105 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D106 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D107 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D108 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D109 -0.00278 -0.00000 0.00000 0.00000 0.00000 -0.00278 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13150 -0.00000 0.00000 0.00000 0.00000 3.13150 D112 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D113 0.00066 -0.00000 -0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 -0.00000 -0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13728 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.215324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747301 -1.743822 2.565061 2 9 0 -3.543916 -1.092397 1.743304 3 9 0 -7.012261 -1.094048 -1.394660 4 8 0 -0.864937 0.257841 -1.278701 5 7 0 -2.114346 2.041049 0.697283 6 7 0 1.541057 -1.028288 0.241956 7 7 0 -1.823952 2.732782 -0.429201 8 7 0 -3.466227 3.759425 0.714502 9 7 0 8.629817 0.991772 -1.645814 10 6 0 -1.554006 -0.222500 -0.148055 11 6 0 -0.891253 -1.574425 0.258622 12 6 0 -1.417110 0.803479 1.000079 13 6 0 -3.033842 -0.459024 -0.479766 14 6 0 -0.807063 -2.534085 -0.932217 15 6 0 0.474438 -1.399997 0.874063 16 6 0 -3.958614 -0.880211 0.471241 17 6 0 -3.520150 -0.263886 -1.771323 18 6 0 2.646800 -0.984810 1.067093 19 6 0 -5.295198 -1.101248 0.199442 20 6 0 -4.854832 -0.472600 -2.096983 21 6 0 -3.095988 2.667824 1.360357 22 6 0 2.403126 -1.339563 2.362626 23 6 0 -5.719287 -0.887641 -1.100518 24 6 0 3.942758 -0.568977 0.499844 25 6 0 -2.662311 3.750479 -0.374497 26 6 0 5.123734 -0.629081 1.248053 27 6 0 4.000775 -0.101267 -0.816959 28 6 0 6.329851 -0.228302 0.701876 29 6 0 5.202487 0.301152 -1.373907 30 6 0 6.374310 0.240224 -0.615018 31 6 0 7.622254 0.655935 -1.185740 32 1 0 -1.536906 -2.014344 1.022440 33 1 0 -0.359607 1.030085 1.143013 34 1 0 -1.830303 0.414693 1.928990 35 1 0 -0.148688 -2.126423 -1.698768 36 1 0 -1.794588 -2.698516 -1.367351 37 1 0 -0.410362 -3.498496 -0.607890 38 1 0 -1.055020 1.212124 -1.357846 39 1 0 -2.820811 0.053045 -2.534423 40 1 0 -5.976131 -1.427369 0.974978 41 1 0 -5.224464 -0.319173 -3.103421 42 1 0 -3.498466 2.302287 2.294201 43 1 0 3.089269 -1.380406 3.194720 44 1 0 -2.688808 4.508221 -1.144538 45 1 0 5.108265 -0.998530 2.266807 46 1 0 3.087393 -0.056846 -1.396431 47 1 0 7.239427 -0.279238 1.288901 48 1 0 5.237982 0.663914 -2.394644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417485 0.000000 3 F 8.735697 4.677205 0.000000 4 O 4.623903 4.258238 6.295288 0.000000 5 N 5.099301 3.599488 6.180181 2.940301 0.000000 6 N 2.557119 5.302367 8.708736 3.123352 4.794802 7 N 5.967992 4.723351 6.518842 2.786878 1.353436 8 N 7.173849 4.960307 6.370175 4.795900 2.186479 9 N 9.346070 12.807406 15.782533 9.530151 11.046635 10 C 3.869294 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077864 6.358526 2.391914 3.841879 12 C 3.690879 2.944492 6.375037 2.407375 1.452379 13 C 5.021824 2.367145 4.131357 2.419989 2.912264 14 C 3.907879 4.089895 6.386866 2.813939 5.029524 15 C 1.747039 4.122786 7.828882 3.029315 4.309740 16 C 5.222599 1.354674 3.584980 3.732063 3.462106 17 C 6.261435 3.611038 3.609139 2.750461 3.658282 18 C 2.535371 6.228467 9.968432 4.402185 5.653415 19 C 6.520801 2.334647 2.342973 4.864077 4.498855 20 C 7.398280 4.104930 2.352436 4.137921 4.651517 21 C 5.973676 3.806120 6.089253 4.213102 1.340199 22 C 1.716439 5.984309 10.140365 5.146960 5.882981 23 C 7.482397 3.586292 1.341979 4.990851 4.980453 24 C 3.982001 7.607262 11.130018 5.192377 6.598464 25 C 7.103084 5.358709 6.590315 4.030715 2.090724 26 C 4.704289 8.694141 12.429100 6.560129 7.734517 27 C 4.972036 8.028676 11.072774 4.900747 6.654109 28 C 6.077263 9.966067 13.533549 7.478234 8.743823 29 C 6.288567 9.389278 12.294189 6.068325 7.800841 30 C 6.761108 10.281477 13.475475 7.269627 8.776240 31 C 8.190991 11.675586 14.740255 8.497030 10.013276 32 H 2.769560 2.323299 6.055479 3.302971 4.109182 33 H 3.307874 3.873642 7.430312 2.591605 2.073604 34 H 3.421668 2.289600 6.338426 3.353478 2.059810 35 H 4.373719 4.944152 6.947440 2.524715 5.193524 36 H 4.778756 3.913559 5.458863 3.100348 5.179618 37 H 3.806137 4.597454 7.070040 3.842746 5.940842 38 H 5.232130 4.595928 6.388154 0.976243 2.456185 39 H 6.478031 4.487078 4.492565 2.333286 3.859427 40 H 6.916144 2.572587 2.607653 5.834665 5.198117 41 H 8.356033 5.187761 2.591623 4.761095 5.448746 42 H 5.871193 3.439395 6.122871 4.886805 2.129362 43 H 2.452215 6.796227 11.098889 6.191211 6.709781 44 H 8.040896 6.359070 7.080977 4.627119 3.131971 45 H 4.434233 8.668512 12.661857 7.058912 7.991781 46 H 4.900545 7.409761 10.152773 3.966585 5.986893 47 H 6.776525 10.823501 14.525014 8.518318 9.655404 48 H 7.110702 9.865544 12.416072 6.217382 8.094025 6 7 8 9 10 6 N 0.000000 7 N 5.091108 0.000000 8 N 6.943946 2.249249 0.000000 9 N 7.608866 10.667359 12.631123 0.000000 10 C 3.221927 2.980873 4.500702 10.364748 0.000000 11 C 2.492925 4.460388 5.940393 10.043059 1.559592 12 C 3.561021 2.435276 3.608053 10.391196 1.545828 13 C 4.666331 3.413798 4.405513 11.811242 1.534891 14 C 3.026511 5.387669 7.027880 10.099287 2.552696 15 C 1.294373 4.905197 6.494146 8.864567 2.558478 16 C 5.506439 4.292003 4.672027 12.901738 2.568706 17 C 5.500310 3.695728 4.729616 12.215324 2.549987 18 C 1.380366 6.003916 7.746043 6.860265 4.438972 19 C 6.836776 5.210041 5.218867 14.201822 3.858688 20 C 6.832775 4.716164 5.267135 13.571430 3.841395 21 C 6.034422 2.196545 1.321286 12.220504 3.606520 22 C 2.310259 6.499729 7.947659 7.763660 4.817701 23 C 7.384755 5.360202 5.474103 14.481932 4.324253 24 C 2.458789 6.709670 8.583367 5.385937 5.545650 25 C 6.394132 1.319677 1.353617 11.693540 4.130881 26 C 3.742617 7.898458 9.660802 4.826412 6.834226 27 C 2.833881 6.489194 8.544380 4.828019 5.596224 28 C 4.876890 8.748248 10.576637 3.505721 7.929540 29 C 4.217167 7.495074 9.563874 3.506777 6.886735 30 C 5.069898 8.570815 10.535111 2.591270 7.955524 31 C 6.469612 9.701363 11.670346 1.157428 9.276432 32 H 3.324954 4.972410 6.095368 10.932456 2.140340 33 H 2.943013 2.741412 4.157404 9.412161 2.159262 34 H 4.036625 3.306757 3.916435 11.069162 2.190084 35 H 2.797775 5.294353 7.174478 9.316013 2.829231 36 H 4.062764 5.511804 6.988096 11.061826 2.770418 37 H 3.260705 6.392104 7.985264 10.147149 3.500217 38 H 3.783969 1.940629 4.073977 9.691622 1.941836 39 H 5.282371 3.550589 4.970848 11.523356 2.715782 40 H 7.563379 6.043109 5.768041 15.035110 4.718909 41 H 7.580677 5.294277 5.856867 13.992295 4.713364 42 H 6.379752 3.225871 2.149358 12.819377 4.014984 43 H 3.352576 7.361444 8.691598 7.730179 5.837370 44 H 7.104016 2.100444 2.149675 11.862882 4.965931 45 H 4.101937 8.321464 9.928227 5.627721 7.128789 46 H 2.453399 5.730520 7.872095 5.646261 4.809206 47 H 5.841968 9.704070 11.456516 3.487292 8.910248 48 H 4.845870 7.616698 9.747421 3.488952 7.208605 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529362 0.000000 14 C 1.531709 3.904517 3.077196 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825868 4.481562 17 C 3.570614 3.639053 1.393805 3.635759 4.923977 18 C 3.676832 4.440477 5.910915 4.280965 2.220089 19 C 4.429687 4.394152 2.446938 4.845310 5.816620 20 C 4.740553 4.799802 2.435483 4.689438 6.171572 21 C 4.906256 2.534603 3.628649 6.128208 5.434298 22 C 3.915983 4.587305 6.197996 4.752703 2.437069 23 C 5.062494 5.077511 2.789383 5.183536 6.521021 24 C 4.943357 5.555363 7.045897 5.336032 3.586066 25 C 5.647308 3.482068 4.227178 6.576378 6.158369 26 C 6.168689 6.700475 8.340284 6.599771 4.727593 27 C 5.221016 5.785644 7.051775 5.389545 4.120838 28 C 7.358863 7.821055 9.440776 7.676095 5.973974 29 C 6.581535 7.050334 8.319523 6.659455 5.504700 30 C 7.539536 7.976968 9.435071 7.705162 6.302077 31 C 8.918548 9.301058 10.737501 9.016312 7.717572 32 H 1.092618 2.820457 2.629916 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148506 2.583266 34 H 2.761979 1.088466 2.830899 4.234243 3.117338 35 H 2.165059 4.180549 3.548281 1.089608 2.745076 36 H 2.173335 4.243958 2.709038 1.091597 3.443628 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778455 3.760830 39 H 3.764698 3.876368 2.128195 3.649039 4.958606 40 H 5.137195 5.075626 3.422139 5.619740 6.451417 41 H 5.626341 5.709203 3.420811 5.397536 7.033211 42 H 5.096081 2.872842 3.941523 6.406553 5.613169 43 H 4.950037 5.467473 7.200228 5.791717 3.496165 44 H 6.496048 4.465614 5.023395 7.292470 6.999137 45 H 6.352848 6.887115 8.609799 6.898028 4.855230 46 H 4.568574 5.174356 6.202543 4.638856 3.713049 47 H 8.297406 8.728765 10.425956 8.646600 6.869735 48 H 7.043969 7.472207 8.564509 6.993458 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633059 6.826977 0.000000 19 C 1.381734 2.781346 7.990101 0.000000 20 C 2.750477 1.389601 8.157709 2.421299 0.000000 21 C 3.758085 4.310714 6.812295 4.515546 4.990891 22 C 6.652824 7.302863 1.365150 8.000022 8.562574 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907550 7.806809 1.474515 9.258152 9.173351 25 C 4.882516 4.336144 7.258637 5.549844 5.060485 26 C 9.118967 9.163337 2.508883 10.482208 10.525471 27 C 8.100499 7.582979 2.482650 9.404688 8.955341 28 C 10.311677 10.155811 3.777638 11.668600 11.532147 29 C 9.419445 8.749949 3.760813 10.707172 10.112922 30 C 10.450103 9.974543 4.269020 11.774562 11.348919 31 C 11.799230 11.195631 5.702845 13.109805 12.561115 32 H 2.730338 3.847397 4.308751 3.954216 4.807952 33 H 4.129571 4.489626 3.619952 5.458293 5.741313 34 H 2.886436 4.124120 4.769269 4.158715 5.113073 35 H 4.558236 3.852410 4.094877 5.580389 5.004147 36 H 3.371893 3.011342 5.346890 4.154561 3.853850 37 H 4.539828 4.635414 4.297723 5.500928 5.579136 38 H 4.019239 2.902833 4.940680 5.075032 4.221752 39 H 3.346577 1.082517 6.628939 3.863807 2.145902 40 H 2.150235 3.863638 8.634772 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696378 4.807723 7.076376 4.381816 5.368633 43 H 7.572330 8.342219 2.208862 8.907800 9.588272 44 H 5.767005 4.884363 7.970785 6.329747 5.514290 45 H 9.243719 9.554880 2.738304 10.607384 10.889562 46 H 7.335689 6.621407 2.669118 8.596826 7.983893 47 H 11.243925 11.186318 4.651801 12.608705 12.560760 48 H 9.755767 8.829169 4.627757 10.990585 10.160962 21 22 23 24 25 21 C 0.000000 22 C 6.877786 0.000000 23 C 5.057562 8.841447 0.000000 24 C 7.794953 2.536578 9.798868 0.000000 25 C 2.090439 7.684987 5.602176 7.940346 0.000000 26 C 8.856976 3.024693 11.097466 1.399334 9.079412 27 C 7.922917 3.767708 9.755942 1.398602 7.708984 28 C 9.882691 4.405924 12.201027 2.419729 9.891827 29 C 9.052183 4.948742 10.989682 2.419708 8.645908 30 C 9.974061 5.208877 12.155776 2.794668 9.697436 31 C 11.198706 6.619080 13.430808 4.228510 10.770636 32 H 4.946475 4.216074 4.823766 5.691126 6.037479 33 H 3.196437 3.838669 6.118600 4.634761 3.873736 34 H 2.646111 4.602974 5.098842 6.028125 4.138328 35 H 6.405437 4.860640 5.737949 4.898925 6.527631 36 H 6.158867 5.777567 4.330558 6.398319 6.582419 37 H 7.007859 4.626085 5.936660 5.362724 7.594300 38 H 3.697735 5.684346 5.121584 5.621487 3.161267 39 H 4.699160 7.294516 3.367809 7.439056 4.285024 40 H 5.021389 8.493834 2.159851 9.967294 6.293854 41 H 5.777359 9.439226 2.140006 9.853115 5.529351 42 H 1.080589 6.935167 5.160601 8.175309 3.149344 43 H 7.616460 1.079278 9.812367 2.940955 8.493878 44 H 3.134861 8.510262 6.188786 8.512320 1.080665 45 H 9.031808 2.728234 11.339623 2.159880 9.482163 46 H 7.297801 4.030397 8.850728 2.142379 6.971310 47 H 10.747608 5.066259 13.191199 3.402144 10.818961 48 H 9.357924 5.889138 11.141985 3.402306 8.719089 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806907 6.140779 8.073325 7.518206 8.387591 33 H 5.729825 4.912676 6.821069 6.148424 7.004298 34 H 7.064826 6.465904 8.276917 7.770595 8.591745 35 H 6.222879 4.700733 7.165014 5.885043 7.023179 36 H 7.680240 6.374548 8.740146 7.612956 8.713959 37 H 6.504174 5.571625 7.605269 6.821156 7.746602 38 H 6.953974 5.251535 7.800871 6.323489 7.529364 39 H 8.825430 7.036159 9.710170 8.110589 9.395180 40 H 11.131884 10.222927 12.367277 11.552772 12.563533 41 H 11.230164 9.506863 12.165144 10.587603 11.875885 42 H 9.166771 8.467291 10.273032 9.652261 10.497017 43 H 2.914283 4.308202 4.247703 5.307134 5.285077 44 H 9.651537 8.130511 10.352782 8.945645 10.031764 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323051 3.266361 0.000000 34 H 9.955429 2.609240 1.777474 0.000000 35 H 8.269961 3.056907 4.252498 4.737691 0.000000 36 H 9.998111 2.499118 4.718428 4.534226 1.773728 37 H 9.061794 2.475840 4.855541 4.874939 1.772307 38 H 8.696783 4.038326 2.602121 3.469907 3.476142 39 H 10.547039 4.309731 4.531629 4.586278 3.548047 40 H 13.925693 4.478115 6.132916 4.635863 6.449549 41 H 13.025610 5.787436 6.596933 6.114249 5.568007 42 H 11.768215 4.909012 3.577174 2.545420 6.839465 43 H 6.624429 5.149969 4.681316 5.387638 5.914992 44 H 11.007261 6.968968 4.770272 5.190431 7.125860 45 H 4.580118 6.836566 5.939345 7.089079 6.680830 46 H 4.595369 5.573767 4.417239 5.955208 3.853151 47 H 2.673005 8.950174 7.712388 9.118731 8.180617 48 H 2.673250 8.046654 6.631900 8.289545 6.106262 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979969 4.813311 0.000000 39 H 3.160107 4.704810 2.417812 0.000000 40 H 4.958591 6.145960 6.051969 4.946065 0.000000 41 H 4.520980 6.285806 4.772439 2.497970 4.292602 42 H 6.427924 7.183843 4.527288 5.369722 4.667923 43 H 6.811899 5.585119 6.679985 8.355053 9.333324 44 H 7.265420 8.341872 3.684972 4.668812 7.108450 45 H 7.984136 6.705889 7.484062 9.328873 11.167657 46 H 5.550946 4.970014 4.332592 6.017804 9.468335 47 H 9.722242 8.513560 8.833305 10.767386 13.269052 48 H 7.862461 7.240299 6.401355 8.083121 11.894711 41 42 43 44 45 41 H 0.000000 42 H 6.243832 0.000000 43 H 10.483842 7.600751 0.000000 44 H 5.794006 4.164927 9.321548 0.000000 45 H 11.664740 9.218024 2.254594 10.136859 0.000000 46 H 8.489381 7.909476 4.778125 7.366666 4.288358 47 H 13.215244 11.089511 4.697715 11.287658 2.452658 48 H 10.532407 10.049630 6.327495 8.898059 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747192 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4850289325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1626 725. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000535 -0.000002735 -0.000001939 2 9 0.000000335 -0.000002019 -0.000000394 3 9 -0.000000168 0.000001196 0.000000352 4 8 -0.000000310 0.000001239 0.000000496 5 7 0.000000201 -0.000000889 0.000002653 6 7 0.000000169 -0.000000208 -0.000001292 7 7 -0.000000317 0.000000379 0.000003335 8 7 0.000000011 -0.000000830 0.000004696 9 7 -0.000000322 0.000002097 -0.000000596 10 6 0.000000064 0.000000105 0.000000225 11 6 0.000000156 -0.000000397 -0.000001386 12 6 0.000000163 -0.000001095 0.000001274 13 6 0.000000019 0.000000402 0.000000044 14 6 -0.000000074 0.000000930 -0.000002464 15 6 0.000000193 -0.000000927 -0.000001431 16 6 0.000000076 -0.000000755 0.000000205 17 6 -0.000000395 0.000001725 0.000000410 18 6 0.000000225 -0.000001058 -0.000001542 19 6 0.000000051 -0.000000447 -0.000000037 20 6 -0.000000405 0.000002005 0.000000607 21 6 0.000000102 -0.000001613 0.000003573 22 6 0.000000560 -0.000002424 -0.000001820 23 6 -0.000000219 0.000000933 0.000000165 24 6 0.000000113 -0.000000391 -0.000001297 25 6 -0.000000190 0.000000245 0.000004696 26 6 0.000000275 -0.000001163 -0.000001614 27 6 -0.000000158 0.000001028 -0.000000801 28 6 0.000000150 -0.000000535 -0.000001407 29 6 -0.000000289 0.000001661 -0.000000572 30 6 -0.000000079 0.000000919 -0.000000965 31 6 -0.000000377 0.000001505 -0.000000635 32 1 0.000000293 -0.000001174 -0.000001753 33 1 0.000000196 -0.000001266 0.000001260 34 1 0.000000363 -0.000002134 0.000000890 35 1 -0.000000245 0.000001794 -0.000002147 36 1 -0.000000174 0.000001369 -0.000002426 37 1 0.000000011 0.000000621 -0.000003546 38 1 -0.000000335 0.000001402 0.000001600 39 1 -0.000000474 0.000002577 0.000000724 40 1 0.000000247 -0.000001301 -0.000000238 41 1 -0.000000599 0.000003071 0.000000807 42 1 0.000000348 -0.000002610 0.000003288 43 1 0.000000695 -0.000003301 -0.000001991 44 1 -0.000000410 0.000001084 0.000005435 45 1 0.000000495 -0.000002260 -0.000001993 46 1 -0.000000271 0.000001610 -0.000000566 47 1 0.000000274 -0.000001128 -0.000001650 48 1 -0.000000509 0.000002767 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005435 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000045 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 2.96D-11 DEPred=-7.22D-11 R=-4.10D-01 Trust test=-4.10D-01 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-4.50455842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73364 0.26636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 -0.00000 0.00000 0.00000 2.53261 R10 2.44601 0.00000 0.00000 -0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 -0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 -0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 -0.00000 0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 0.00000 2.04674 R38 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 -0.00000 0.00000 0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 0.00000 -0.00000 2.61415 R44 2.04806 0.00000 -0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 0.00000 0.00000 -0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 -0.00000 -0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 -0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 -0.00000 -0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 -0.00000 0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 0.00000 1.79402 A9 1.87239 -0.00000 -0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 -0.00000 0.00000 1.90344 A11 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 -0.00000 0.00000 0.00000 1.90973 A14 1.92642 0.00000 -0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 -0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 -0.00000 -0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 -0.00000 0.00000 1.89197 A23 1.87553 0.00000 -0.00000 0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 0.00000 -0.00000 0.00000 0.00000 1.94246 A26 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 -0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 -0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 -0.00000 -0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 -0.00000 0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 -0.00000 0.00000 1.89635 A35 1.89018 0.00000 0.00000 -0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 0.00000 -0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A40 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 -0.00000 -0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 0.00000 0.00000 -0.00000 0.00000 2.13087 A43 2.05873 -0.00000 -0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A46 2.07484 0.00000 0.00000 -0.00000 -0.00000 2.07484 A47 2.20837 -0.00000 -0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11276 -0.00000 0.00000 -0.00000 0.00000 2.11276 A50 2.12558 -0.00000 -0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 0.00000 -0.00000 0.00000 0.00000 2.06758 A52 2.12267 -0.00000 0.00000 -0.00000 0.00000 2.12267 A53 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 -0.00000 0.00000 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A73 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A75 2.09045 -0.00000 -0.00000 -0.00000 -0.00000 2.09045 A76 2.09934 0.00000 0.00000 -0.00000 0.00000 2.09934 A77 2.09339 0.00000 -0.00000 0.00000 0.00000 2.09339 A78 2.09070 0.00000 -0.00000 0.00000 0.00000 2.09070 A79 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A80 2.09274 -0.00000 -0.00000 0.00000 0.00000 2.09274 A81 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A82 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A83 2.09560 0.00000 -0.00000 -0.00000 -0.00000 2.09560 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00652 -0.00000 -0.00000 0.00000 -0.00000 0.00652 D2 3.12155 -0.00000 -0.00000 -0.00000 -0.00000 3.12155 D3 -0.00447 0.00000 -0.00000 0.00000 -0.00000 -0.00447 D4 3.13165 0.00000 -0.00000 -0.00000 -0.00000 3.13165 D5 -2.81277 -0.00000 -0.00000 0.00000 0.00000 -2.81276 D6 -0.73142 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.869062D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743817 2.565067 2 9 0 -3.543921 -1.092393 1.743306 3 9 0 -7.012257 -1.094051 -1.394671 4 8 0 -0.864934 0.257841 -1.278696 5 7 0 -2.114349 2.041051 0.697284 6 7 0 1.541057 -1.028286 0.241960 7 7 0 -1.823949 2.732785 -0.429198 8 7 0 -3.466239 3.759420 0.714491 9 7 0 8.629815 0.991769 -1.645823 10 6 0 -1.554005 -0.222499 -0.148050 11 6 0 -0.891252 -1.574423 0.258630 12 6 0 -1.417112 0.803482 1.000083 13 6 0 -3.033841 -0.459024 -0.479764 14 6 0 -0.807063 -2.534085 -0.932207 15 6 0 0.474440 -1.399994 0.874070 16 6 0 -3.958615 -0.880209 0.471240 17 6 0 -3.520145 -0.263889 -1.771323 18 6 0 2.646802 -0.984809 1.067095 19 6 0 -5.295199 -1.101248 0.199438 20 6 0 -4.854825 -0.472603 -2.096987 21 6 0 -3.096000 2.667821 1.360349 22 6 0 2.403129 -1.339560 2.362629 23 6 0 -5.719283 -0.887643 -1.100524 24 6 0 3.942759 -0.568977 0.499844 25 6 0 -2.662313 3.750479 -0.374501 26 6 0 5.123740 -0.629100 1.248045 27 6 0 4.000771 -0.101250 -0.816953 28 6 0 6.329855 -0.228322 0.701865 29 6 0 5.202482 0.301169 -1.373903 30 6 0 6.374310 0.240223 -0.615022 31 6 0 7.622253 0.655933 -1.185746 32 1 0 -1.536905 -2.014340 1.022449 33 1 0 -0.359610 1.030089 1.143018 34 1 0 -1.830306 0.414697 1.928993 35 1 0 -0.148688 -2.126425 -1.698759 36 1 0 -1.794588 -2.698517 -1.367341 37 1 0 -0.410362 -3.498496 -0.607878 38 1 0 -1.055017 1.212124 -1.357842 39 1 0 -2.820803 0.053042 -2.534421 40 1 0 -5.976134 -1.427367 0.974971 41 1 0 -5.224455 -0.319178 -3.103426 42 1 0 -3.498484 2.302282 2.294190 43 1 0 3.089274 -1.380401 3.194722 44 1 0 -2.688808 4.508220 -1.144542 45 1 0 5.108274 -0.998564 2.266793 46 1 0 3.087385 -0.056814 -1.396419 47 1 0 7.239435 -0.279273 1.288884 48 1 0 5.237973 0.663945 -2.394635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417495 0.000000 3 F 8.735703 4.677205 0.000000 4 O 4.623901 4.258239 6.295287 0.000000 5 N 5.099305 3.599488 6.180181 2.940301 0.000000 6 N 2.557119 5.302373 8.708735 3.123349 4.794804 7 N 5.967993 4.723353 6.518846 2.786881 1.353436 8 N 7.173855 4.960300 6.370164 4.795897 2.186479 9 N 9.346069 12.807412 15.782526 9.530147 11.046638 10 C 3.869295 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077867 6.358526 2.391914 3.841879 12 C 3.690882 2.944493 6.375038 2.407375 1.452379 13 C 5.021827 2.367145 4.131357 2.419988 2.912264 14 C 3.907878 4.089895 6.386862 2.813940 5.029524 15 C 1.747039 4.122792 7.828883 3.029313 4.309741 16 C 5.222606 1.354674 3.584979 3.732063 3.462106 17 C 6.261437 3.611038 3.609139 2.750459 3.658282 18 C 2.535371 6.228474 9.968432 4.402182 5.653420 19 C 6.520808 2.334647 2.342973 4.864077 4.498855 20 C 7.398283 4.104931 2.352436 4.137920 4.651518 21 C 5.973683 3.806113 6.089242 4.213100 1.340199 22 C 1.716439 5.984319 10.140368 5.146958 5.882986 23 C 7.482403 3.586292 1.341978 4.990850 4.980453 24 C 3.982001 7.607269 11.130016 5.192373 6.598468 25 C 7.103087 5.358707 6.590312 4.030714 2.090724 26 C 4.704289 8.694152 12.429100 6.560129 7.734532 27 C 4.972036 8.028679 11.072768 4.900739 6.654102 28 C 6.077263 9.966077 13.533548 7.478233 8.743836 29 C 6.288567 9.389280 12.294182 6.068318 7.800835 30 C 6.761107 10.281483 13.475470 7.269624 8.776244 31 C 8.190990 11.675591 14.740250 8.497026 10.013280 32 H 2.769561 2.323303 6.055483 3.302971 4.109182 33 H 3.307875 3.873644 7.430313 2.591605 2.073604 34 H 3.421673 2.289602 6.338429 3.353478 2.059810 35 H 4.373718 4.944152 6.947434 2.524715 5.193525 36 H 4.778755 3.913557 5.458858 3.100349 5.179617 37 H 3.806136 4.597455 7.070037 3.842746 5.940842 38 H 5.232129 4.595929 6.388154 0.976243 2.456186 39 H 6.478030 4.487078 4.492565 2.333284 3.859427 40 H 6.916153 2.572587 2.607652 5.834664 5.198117 41 H 8.356035 5.187761 2.591623 4.761094 5.448746 42 H 5.871202 3.439383 6.122856 4.886802 2.129362 43 H 2.452215 6.796238 11.098894 6.191209 6.709786 44 H 8.040898 6.359068 7.080976 4.627119 3.131972 45 H 4.434233 8.668525 12.661860 7.058913 7.991802 46 H 4.900545 7.409759 10.152765 3.966572 5.986875 47 H 6.776525 10.823513 14.525014 8.518319 9.655422 48 H 7.110702 9.865544 12.416063 6.217373 8.094012 6 7 8 9 10 6 N 0.000000 7 N 5.091108 0.000000 8 N 6.943949 2.249249 0.000000 9 N 7.608866 10.667357 12.631132 0.000000 10 C 3.221927 2.980875 4.500699 10.364747 0.000000 11 C 2.492924 4.460389 5.940391 10.043058 1.559592 12 C 3.561024 2.435276 3.608053 10.391199 1.545828 13 C 4.666330 3.413802 4.405506 11.811239 1.534891 14 C 3.026510 5.387671 7.027876 10.099285 2.552696 15 C 1.294373 4.905197 6.494148 8.864567 2.558478 16 C 5.506441 4.292006 4.672019 12.901738 2.568706 17 C 5.500307 3.695732 4.729608 12.215316 2.549987 18 C 1.380366 6.003917 7.746051 6.860265 4.438973 19 C 6.836777 5.210045 5.218857 14.201821 3.858688 20 C 6.832771 4.716169 5.267125 13.571421 3.841395 21 C 6.034426 2.196545 1.321286 12.220514 3.606517 22 C 2.310259 6.499730 7.947669 7.763659 4.817702 23 C 7.384754 5.360206 5.474092 14.481926 4.324253 24 C 2.458789 6.709670 8.583375 5.385936 5.545650 25 C 6.394133 1.319677 1.353617 11.693542 4.130881 26 C 3.742616 7.898468 9.660824 4.826412 6.834229 27 C 2.833882 6.489181 8.544374 4.828018 5.596220 28 C 4.876889 8.748256 10.576658 3.505720 7.929543 29 C 4.217167 7.495062 9.563870 3.506777 6.886731 30 C 5.069898 8.570814 10.535120 2.591270 7.955523 31 C 6.469612 9.701361 11.670354 1.157428 9.276431 32 H 3.324954 4.972411 6.095365 10.932455 2.140340 33 H 2.943017 2.741409 4.157406 9.412166 2.159262 34 H 4.036629 3.306757 3.916435 11.069167 2.190085 35 H 2.797774 5.294356 7.174475 9.316011 2.829231 36 H 4.062763 5.511807 6.988089 11.061824 2.770418 37 H 3.260705 6.392106 7.985260 10.147148 3.500217 38 H 3.783967 1.940631 4.073975 9.691618 1.941837 39 H 5.282366 3.550593 4.970841 11.523345 2.715781 40 H 7.563381 6.043112 5.768031 15.035110 4.718910 41 H 7.580672 5.294282 5.856857 13.992283 4.713363 42 H 6.379758 3.225871 2.149358 12.819391 4.014979 43 H 3.352576 7.361444 8.691608 7.730178 5.837372 44 H 7.104016 2.100444 2.149675 11.862881 4.965931 45 H 4.101935 8.321481 9.928259 5.627721 7.128794 46 H 2.453401 5.730496 7.872076 5.646261 4.809198 47 H 5.841967 9.704083 11.456545 3.487292 8.910252 48 H 4.845871 7.616679 9.747407 3.488951 7.208599 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077194 0.000000 15 C 1.508080 2.906743 3.876380 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825867 4.481565 17 C 3.570614 3.639054 1.393805 3.635756 4.923976 18 C 3.676832 4.440482 5.910916 4.280963 2.220089 19 C 4.429688 4.394153 2.446938 4.845308 5.816623 20 C 4.740553 4.799802 2.435483 4.689435 6.171571 21 C 4.906254 2.534603 3.628641 6.128203 5.434300 22 C 3.915983 4.587310 6.197999 4.752701 2.437069 23 C 5.062494 5.077512 2.789383 5.183533 6.521022 24 C 4.943356 5.555367 7.045897 5.336031 3.586066 25 C 5.647308 3.482067 4.227177 6.576377 6.158369 26 C 6.168688 6.700487 8.340286 6.599764 4.727592 27 C 5.221017 5.785640 7.051770 5.389549 4.120839 28 C 7.358862 7.821065 9.440777 7.676089 5.973974 29 C 6.581536 7.050330 8.319519 6.659459 5.504700 30 C 7.539536 7.976972 9.435069 7.705161 6.302077 31 C 8.918547 9.301061 10.737498 9.016310 7.717571 32 H 1.092618 2.820456 2.629918 2.150229 2.108304 33 H 2.801476 1.090914 3.464447 4.148507 2.583268 34 H 2.761980 1.088466 2.830900 4.234243 3.117341 35 H 2.165059 4.180550 3.548278 1.089608 2.745075 36 H 2.173335 4.243958 2.709035 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778456 3.760828 39 H 3.764697 3.876368 2.128195 3.649036 4.958603 40 H 5.137197 5.075628 3.422139 5.619738 6.451421 41 H 5.626340 5.709204 3.420811 5.397533 7.033209 42 H 5.096077 2.872842 3.941513 6.406546 5.613173 43 H 4.950038 5.467477 7.200230 5.791716 3.496165 44 H 6.496048 4.465614 5.023395 7.292470 6.999137 45 H 6.352846 6.887132 8.609803 6.898017 4.855229 46 H 4.568576 5.174344 6.202535 4.638867 3.713050 47 H 8.297404 8.728779 10.425959 8.646592 6.869734 48 H 7.043970 7.472198 8.564502 6.993465 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633063 6.826974 0.000000 19 C 1.381734 2.781346 7.990104 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758076 4.310706 6.812303 4.515536 4.990882 22 C 6.652830 7.302863 1.365150 8.000028 8.562575 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907553 7.806805 1.474515 9.258154 9.173347 25 C 4.882514 4.336143 7.258640 5.549841 5.060483 26 C 9.118972 9.163334 2.508883 10.482212 10.525468 27 C 8.100497 7.582971 2.482650 9.404685 8.955332 28 C 10.311681 10.155808 3.777638 11.668604 11.532143 29 C 9.419443 8.749940 3.760813 10.707169 10.112913 30 C 10.450104 9.974537 4.269020 11.774562 11.348912 31 C 11.799230 11.195624 5.702845 13.109804 12.561108 32 H 2.730341 3.847399 4.308751 3.954220 4.807954 33 H 4.129572 4.489626 3.619957 5.458294 5.741313 34 H 2.886438 4.124121 4.769275 4.158718 5.113075 35 H 4.558234 3.852405 4.094875 5.580386 5.004142 36 H 3.371890 3.011339 5.346889 4.154557 3.853846 37 H 4.539827 4.635411 4.297721 5.500926 5.579133 38 H 4.019239 2.902832 4.940678 5.075032 4.221751 39 H 3.346577 1.082517 6.628934 3.863807 2.145902 40 H 2.150235 3.863638 8.634777 1.082349 3.406734 41 H 3.833451 2.163846 8.932693 3.394930 1.083091 42 H 3.696365 4.807712 7.076388 4.381801 5.368620 43 H 7.572337 8.342219 2.208862 8.907808 9.588274 44 H 5.767004 4.884363 7.970786 6.329746 5.514289 45 H 9.243727 9.554880 2.738304 10.607391 10.889562 46 H 7.335684 6.621396 2.669118 8.596820 7.983883 47 H 11.243932 11.186316 4.651801 12.608710 12.560757 48 H 9.755762 8.829158 4.627757 10.990579 10.160951 21 22 23 24 25 21 C 0.000000 22 C 6.877797 0.000000 23 C 5.057552 8.841451 0.000000 24 C 7.794963 2.536578 9.798867 0.000000 25 C 2.090439 7.684991 5.602174 7.940350 0.000000 26 C 8.856998 3.024694 11.097467 1.399334 9.079427 27 C 7.922914 3.767707 9.755936 1.398602 7.708974 28 C 9.882712 4.405924 12.201027 2.419729 9.891841 29 C 9.052181 4.948741 10.989676 2.419707 8.645898 30 C 9.974071 5.208876 12.155772 2.794668 9.697438 31 C 11.198716 6.619079 13.430803 4.228509 10.770638 32 H 4.946472 4.216075 4.823769 5.691126 6.037479 33 H 3.196440 3.838674 6.118601 4.634766 3.873736 34 H 2.646111 4.602981 5.098844 6.028131 4.138328 35 H 6.405433 4.860638 5.737943 4.898922 6.527631 36 H 6.158859 5.777566 4.330553 6.398317 6.582418 37 H 7.007855 4.626084 5.936657 5.362722 7.594299 38 H 3.697733 5.684345 5.121584 5.621483 3.161267 39 H 4.699153 7.294513 3.367809 7.439048 4.285023 40 H 5.021379 8.493843 2.159851 9.967298 6.293851 41 H 5.777350 9.439226 2.140006 9.853109 5.529350 42 H 1.080589 6.935181 5.160586 8.175323 3.149344 43 H 7.616472 1.079278 9.812372 2.940954 8.493882 44 H 3.134861 8.510265 6.188785 8.512321 1.080665 45 H 9.031840 2.728236 11.339626 2.159880 9.482187 46 H 7.297785 4.030396 8.850720 2.142379 6.971286 47 H 10.747636 5.066260 13.191200 3.402144 10.818982 48 H 9.357913 5.889137 11.141976 3.402306 8.719069 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806906 6.140780 8.073324 7.518207 8.387591 33 H 5.729839 4.912671 6.821082 6.148421 7.004303 34 H 7.064839 6.465902 8.276929 7.770593 8.591750 35 H 6.222872 4.700737 7.165007 5.885046 7.023177 36 H 7.680233 6.374552 8.740141 7.612959 8.713958 37 H 6.504165 5.571632 7.605261 6.821163 7.746601 38 H 6.953976 5.251524 7.800873 6.323479 7.529360 39 H 8.825425 7.036148 9.710163 8.110578 9.395171 40 H 11.131891 10.222927 12.367283 11.552771 12.563535 41 H 11.230159 9.506853 12.165138 10.587591 11.875876 42 H 9.166797 8.467291 10.273058 9.652263 10.497031 43 H 2.914284 4.308201 4.247704 5.307133 5.285076 44 H 9.651550 8.130498 10.352793 8.945632 10.031764 45 H 1.083786 3.397238 2.129445 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323056 3.266360 0.000000 34 H 9.955434 2.609239 1.777474 0.000000 35 H 8.269959 3.056907 4.252501 4.737692 0.000000 36 H 9.998109 2.499119 4.718428 4.534225 1.773728 37 H 9.061794 2.475840 4.855542 4.874940 1.772307 38 H 8.696779 4.038326 2.602120 3.469907 3.476142 39 H 10.547029 4.309732 4.531628 4.586279 3.548042 40 H 13.925694 4.478119 6.132918 4.635866 6.449546 41 H 13.025599 5.787438 6.596933 6.114251 5.568001 42 H 11.768229 4.909006 3.577179 2.545420 6.839460 43 H 6.624428 5.149969 4.681320 5.387645 5.914990 44 H 11.007260 6.968968 4.770271 5.190431 7.125860 45 H 4.580118 6.836563 5.939365 7.089098 6.680818 46 H 4.595369 5.573769 4.417225 5.955198 3.853164 47 H 2.673004 8.950173 7.712405 9.118746 8.180608 48 H 2.673250 8.046655 6.631892 8.289539 6.106270 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979971 4.813311 0.000000 39 H 3.160106 4.704807 2.417811 0.000000 40 H 4.958587 6.145959 6.051969 4.946065 0.000000 41 H 4.520977 6.285802 4.772438 2.497970 4.292602 42 H 6.427912 7.183837 4.527286 5.369713 4.667908 43 H 6.811898 5.585118 6.679983 8.355050 9.333334 44 H 7.265420 8.341872 3.684972 4.668812 7.108449 45 H 7.984126 6.705873 7.484068 9.328869 11.167667 46 H 5.550955 4.970031 4.332573 6.017791 9.468331 47 H 9.722234 8.513547 8.833309 10.767381 13.269059 48 H 7.862468 7.240311 6.401341 8.083107 11.894706 41 42 43 44 45 41 H 0.000000 42 H 6.243820 0.000000 43 H 10.483842 7.600768 0.000000 44 H 5.794006 4.164927 9.321550 0.000000 45 H 11.664738 9.218060 2.254598 10.136881 0.000000 46 H 8.489369 7.909463 4.778123 7.366640 4.288357 47 H 13.215238 11.089544 4.697716 11.287677 2.452659 48 H 10.532394 10.049623 6.327493 8.898036 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747191 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4849946637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2630. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2623 2189. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2630. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1640 1445. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000589 -0.000002729 -0.000001930 2 9 0.000000433 -0.000002010 -0.000000406 3 9 -0.000000274 0.000001177 0.000000318 4 8 -0.000000243 0.000001365 0.000000546 5 7 -0.000000088 -0.000000876 0.000002690 6 7 0.000000134 -0.000000195 -0.000001300 7 7 -0.000000167 0.000000308 0.000003311 8 7 0.000000062 -0.000000888 0.000004844 9 7 -0.000000467 0.000002051 -0.000000493 10 6 -0.000000043 0.000000033 0.000000161 11 6 0.000000067 -0.000000257 -0.000001421 12 6 0.000000163 -0.000001183 0.000001186 13 6 -0.000000133 0.000000362 0.000000266 14 6 -0.000000084 0.000000928 -0.000002449 15 6 0.000000221 -0.000000959 -0.000001474 16 6 0.000000158 -0.000000671 -0.000000096 17 6 -0.000000307 0.000001729 0.000000569 18 6 0.000000227 -0.000001059 -0.000001489 19 6 0.000000098 -0.000000440 -0.000000036 20 6 -0.000000410 0.000002020 0.000000540 21 6 0.000000278 -0.000001584 0.000003590 22 6 0.000000534 -0.000002434 -0.000001804 23 6 -0.000000150 0.000000925 0.000000315 24 6 0.000000137 -0.000000402 -0.000001300 25 6 -0.000000305 0.000000263 0.000004599 26 6 0.000000225 -0.000001130 -0.000001597 27 6 -0.000000189 0.000000961 -0.000000751 28 6 0.000000113 -0.000000538 -0.000001247 29 6 -0.000000398 0.000001625 -0.000000710 30 6 -0.000000217 0.000000867 -0.000000866 31 6 0.000000081 0.000001656 -0.000000914 32 1 0.000000269 -0.000001183 -0.000001742 33 1 0.000000185 -0.000001239 0.000001278 34 1 0.000000360 -0.000002172 0.000000901 35 1 -0.000000254 0.000001781 -0.000002134 36 1 -0.000000156 0.000001355 -0.000002425 37 1 0.000000029 0.000000604 -0.000003553 38 1 -0.000000289 0.000001381 0.000001591 39 1 -0.000000520 0.000002556 0.000000710 40 1 0.000000250 -0.000001302 -0.000000248 41 1 -0.000000607 0.000003080 0.000000784 42 1 0.000000376 -0.000002592 0.000003226 43 1 0.000000685 -0.000003294 -0.000001993 44 1 -0.000000402 0.000001086 0.000005420 45 1 0.000000484 -0.000002192 -0.000001974 46 1 -0.000000263 0.000001556 -0.000000593 47 1 0.000000285 -0.000001058 -0.000001630 48 1 -0.000000476 0.000002716 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005420 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000068 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -5.32D-11 DEPred=-7.87D-12 R= 6.76D+00 Trust test= 6.76D+00 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.03711078D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42718 0.57282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 -0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 -0.00000 0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 0.00000 0.00000 2.57976 R33 2.78643 -0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 0.00000 0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 0.00000 0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 -0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.619884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747298 -1.743834 2.565058 2 9 0 -3.543913 -1.092395 1.743308 3 9 0 -7.012268 -1.094044 -1.394646 4 8 0 -0.864940 0.257830 -1.278710 5 7 0 -2.114337 2.041048 0.697273 6 7 0 1.541054 -1.028292 0.241955 7 7 0 -1.823949 2.732773 -0.429217 8 7 0 -3.466201 3.759437 0.714499 9 7 0 8.629811 0.991795 -1.645801 10 6 0 -1.554006 -0.222506 -0.148060 11 6 0 -0.891255 -1.574431 0.258619 12 6 0 -1.417105 0.803476 1.000070 13 6 0 -3.033844 -0.459028 -0.479765 14 6 0 -0.807065 -2.534092 -0.932220 15 6 0 0.474436 -1.400004 0.874061 16 6 0 -3.958614 -0.880211 0.471245 17 6 0 -3.520156 -0.263892 -1.771321 18 6 0 2.646797 -0.984815 1.067092 19 6 0 -5.295200 -1.101245 0.199451 20 6 0 -4.854839 -0.472603 -2.096977 21 6 0 -3.095965 2.667836 1.360355 22 6 0 2.403123 -1.339571 2.362625 23 6 0 -5.719292 -0.887640 -1.100508 24 6 0 3.942754 -0.568976 0.499846 25 6 0 -2.662298 3.750479 -0.374509 26 6 0 5.123732 -0.629089 1.248053 27 6 0 4.000770 -0.101253 -0.816952 28 6 0 6.329848 -0.228305 0.701879 29 6 0 5.202481 0.301172 -1.373898 30 6 0 6.374305 0.240236 -0.615010 31 6 0 7.622249 0.655953 -1.185729 32 1 0 -1.536909 -2.014349 1.022436 33 1 0 -0.359601 1.030078 1.143002 34 1 0 -1.830297 0.414694 1.928983 35 1 0 -0.148688 -2.126431 -1.698769 36 1 0 -1.794589 -2.698520 -1.367356 37 1 0 -0.410367 -3.498504 -0.607891 38 1 0 -1.055022 1.212113 -1.357858 39 1 0 -2.820818 0.053036 -2.534424 40 1 0 -5.976132 -1.427363 0.974988 41 1 0 -5.224474 -0.319177 -3.103414 42 1 0 -3.498437 2.302307 2.294206 43 1 0 3.089266 -1.380415 3.194718 44 1 0 -2.688796 4.508217 -1.144553 45 1 0 5.108263 -0.998550 2.266803 46 1 0 3.087387 -0.056825 -1.396423 47 1 0 7.239425 -0.279247 1.288902 48 1 0 5.237975 0.663944 -2.394630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417481 0.000000 3 F 8.735694 4.677205 0.000000 4 O 4.623907 4.258238 6.295288 0.000000 5 N 5.099305 3.599492 6.180183 2.940301 0.000000 6 N 2.557119 5.302364 8.708737 3.123354 4.794794 7 N 5.967998 4.723352 6.518837 2.786876 1.353436 8 N 7.173850 4.960319 6.370193 4.795904 2.186479 9 N 9.346069 12.807399 15.782536 9.530150 11.046613 10 C 3.869296 2.879880 5.666231 1.408511 2.480370 11 C 2.834292 3.077865 6.358526 2.391914 3.841880 12 C 3.690882 2.944493 6.375037 2.407375 1.452379 13 C 5.021824 2.367145 4.131357 2.419989 2.912266 14 C 3.907877 4.089899 6.386871 2.813935 5.029525 15 C 1.747038 4.122783 7.828881 3.029317 4.309738 16 C 5.222596 1.354674 3.584979 3.732064 3.462109 17 C 6.261435 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228461 9.968432 4.402187 5.653408 19 C 6.520797 2.334647 2.342973 4.864077 4.498858 20 C 7.398279 4.104931 2.352436 4.137921 4.651518 21 C 5.973676 3.806133 6.089269 4.213106 1.340199 22 C 1.716439 5.984303 10.140363 5.146964 5.882978 23 C 7.482395 3.586292 1.341979 4.990851 4.980455 24 C 3.982001 7.607256 11.130018 5.192378 6.598452 25 C 7.103088 5.358715 6.590320 4.030716 2.090724 26 C 4.704288 8.694135 12.429100 6.560133 7.734510 27 C 4.972036 8.028670 11.072776 4.900744 6.654087 28 C 6.077263 9.966061 13.533550 7.478237 8.743812 29 C 6.288567 9.389271 12.294192 6.068322 7.800817 30 C 6.761107 10.281470 13.475477 7.269627 8.776222 31 C 8.190990 11.675579 14.740258 8.497030 10.013256 32 H 2.769560 2.323299 6.055478 3.302971 4.109185 33 H 3.307878 3.873643 7.430312 2.591606 2.073604 34 H 3.421670 2.289601 6.338425 3.353478 2.059810 35 H 4.373716 4.944156 6.947449 2.524712 5.193523 36 H 4.778755 3.913566 5.458870 3.100341 5.179618 37 H 3.806135 4.597456 7.070043 3.842744 5.940842 38 H 5.232136 4.595929 6.388152 0.976243 2.456185 39 H 6.478033 4.487078 4.492565 2.333285 3.859426 40 H 6.916139 2.572587 2.607652 5.834665 5.198121 41 H 8.356033 5.187761 2.591623 4.761095 5.448746 42 H 5.871191 3.439413 6.122895 4.886811 2.129362 43 H 2.452215 6.796220 11.098886 6.191216 6.709779 44 H 8.040901 6.359074 7.080980 4.627120 3.131972 45 H 4.434233 8.668506 12.661856 7.058917 7.991779 46 H 4.900545 7.409754 10.152776 3.966579 5.986867 47 H 6.776525 10.823496 14.525015 8.518322 9.655395 48 H 7.110702 9.865537 12.416076 6.217377 8.093997 6 7 8 9 10 6 N 0.000000 7 N 5.091103 0.000000 8 N 6.943936 2.249248 0.000000 9 N 7.608867 10.667342 12.631088 0.000000 10 C 3.221925 2.980871 4.500707 10.364743 0.000000 11 C 2.492925 4.460386 5.940398 10.043059 1.559592 12 C 3.561014 2.435277 3.608054 10.391180 1.545828 13 C 4.666330 3.413795 4.405524 11.811240 1.534891 14 C 3.026513 5.387665 7.027887 10.099292 2.552696 15 C 1.294373 4.905197 6.494145 8.864567 2.558479 16 C 5.506438 4.292002 4.672042 12.901734 2.568706 17 C 5.500312 3.695722 4.729629 12.215327 2.549987 18 C 1.380366 6.003913 7.746031 6.860265 4.438971 19 C 6.836775 5.210039 5.218884 14.201821 3.858688 20 C 6.832777 4.716159 5.267150 13.571434 3.841396 21 C 6.034412 2.196545 1.321286 12.220471 3.606526 22 C 2.310259 6.499731 7.947652 7.763659 4.817701 23 C 7.384756 5.360198 5.474120 14.481933 4.324253 24 C 2.458789 6.709662 8.583348 5.385937 5.545647 25 C 6.394126 1.319677 1.353617 11.693513 4.130883 26 C 3.742616 7.898457 9.660786 4.826412 6.834225 27 C 2.833882 6.489175 8.544351 4.828019 5.596219 28 C 4.876889 8.748243 10.576616 3.505721 7.929539 29 C 4.217167 7.495053 9.563841 3.506777 6.886729 30 C 5.069898 8.570801 10.535081 2.591270 7.955520 31 C 6.469613 9.701347 11.670313 1.157428 9.276427 32 H 3.324954 4.972410 6.095375 10.932456 2.140340 33 H 2.943002 2.741415 4.157401 9.412142 2.159262 34 H 4.036617 3.306757 3.916435 11.069146 2.190084 35 H 2.797776 5.294349 7.174483 9.316018 2.829232 36 H 4.062765 5.511798 6.988106 11.061830 2.770417 37 H 3.260710 6.392101 7.985270 10.147160 3.500217 38 H 3.783970 1.940626 4.073979 9.691617 1.941836 39 H 5.282374 3.550582 4.970858 11.523360 2.715781 40 H 7.563377 6.043108 5.768059 15.035107 4.718910 41 H 7.580680 5.294271 5.856883 13.992302 4.713364 42 H 6.379741 3.225871 2.149358 12.819341 4.014991 43 H 3.352576 7.361447 8.691589 7.730178 5.837371 44 H 7.104010 2.100444 2.149676 11.862856 4.965932 45 H 4.101936 8.321470 9.928219 5.627721 7.128790 46 H 2.453400 5.730494 7.872062 5.646261 4.809199 47 H 5.841968 9.704068 11.456497 3.487292 8.910247 48 H 4.845871 7.616670 9.747381 3.488952 7.208598 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904517 3.077199 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152117 3.094144 1.391767 3.825873 4.481560 17 C 3.570615 3.639053 1.393805 3.635762 4.923978 18 C 3.676832 4.440470 5.910915 4.280966 2.220089 19 C 4.429688 4.394152 2.446938 4.845316 5.816619 20 C 4.740554 4.799801 2.435483 4.689443 6.171573 21 C 4.906261 2.534603 3.628660 6.128215 5.434295 22 C 3.915983 4.587303 6.197996 4.752703 2.437069 23 C 5.062495 5.077511 2.789383 5.183542 6.521021 24 C 4.943357 5.555352 7.045896 5.336035 3.586067 25 C 5.647310 3.482068 4.227183 6.576379 6.158368 26 C 6.168689 6.700469 8.340283 6.599770 4.727592 27 C 5.221017 5.785627 7.051773 5.389552 4.120839 28 C 7.358863 7.821046 9.440776 7.676096 5.973974 29 C 6.581536 7.050316 8.319521 6.659462 5.504700 30 C 7.539537 7.976954 9.435070 7.705167 6.302077 31 C 8.918548 9.301043 10.737499 9.016317 7.717572 32 H 1.092618 2.820460 2.629914 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148503 2.583263 34 H 2.761980 1.088466 2.830898 4.234244 3.117336 35 H 2.165059 4.180547 3.548286 1.089608 2.745075 36 H 2.173335 4.243958 2.709040 1.091597 3.443628 37 H 2.164290 4.701712 4.017146 1.092084 2.717124 38 H 3.225623 2.420313 2.734867 3.778452 3.760832 39 H 3.764698 3.876367 2.128195 3.649040 4.958608 40 H 5.137196 5.075628 3.422139 5.619746 6.451415 41 H 5.626341 5.709203 3.420811 5.397540 7.033212 42 H 5.096088 2.872842 3.941539 6.406564 5.613166 43 H 4.950037 5.467471 7.200227 5.791717 3.496165 44 H 6.496049 4.465614 5.023397 7.292469 6.999137 45 H 6.352847 6.887114 8.609799 6.898024 4.855229 46 H 4.568575 5.174335 6.202540 4.638867 3.713049 47 H 8.297405 8.728758 10.425956 8.646600 6.869735 48 H 7.043970 7.472185 8.564507 6.993467 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633056 6.826978 0.000000 19 C 1.381734 2.781346 7.990099 0.000000 20 C 2.750478 1.389601 8.157711 2.421299 0.000000 21 C 3.758099 4.310726 6.812282 4.515562 4.990905 22 C 6.652821 7.302864 1.365150 8.000018 8.562575 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907547 7.806811 1.474515 9.258150 9.173354 25 C 4.882522 4.336148 7.258630 5.549850 5.060489 26 C 9.118964 9.163339 2.508883 10.482205 10.525473 27 C 8.100496 7.582981 2.482650 9.404686 8.955344 28 C 10.311674 10.155814 3.777638 11.668598 11.532150 29 C 9.419442 8.749951 3.760813 10.707171 10.112925 30 C 10.450099 9.974546 4.269020 11.774560 11.348923 31 C 11.799226 11.195633 5.702845 13.109803 12.561119 32 H 2.730337 3.847395 4.308751 3.954215 4.807950 33 H 4.129571 4.489626 3.619943 5.458293 5.741313 34 H 2.886436 4.124118 4.769261 4.158714 5.113072 35 H 4.558242 3.852417 4.094877 5.580397 5.004156 36 H 3.371900 3.011343 5.346891 4.154569 3.853853 37 H 4.539830 4.635415 4.297727 5.500931 5.579138 38 H 4.019239 2.902831 4.940682 5.075031 4.221750 39 H 3.346577 1.082517 6.628942 3.863807 2.145902 40 H 2.150235 3.863638 8.634769 1.082349 3.406734 41 H 3.833451 2.163846 8.932699 3.394930 1.083091 42 H 3.696399 4.807739 7.076361 4.381840 5.368653 43 H 7.572326 8.342220 2.208862 8.907796 9.588272 44 H 5.767009 4.884364 7.970780 6.329751 5.514292 45 H 9.243717 9.554883 2.738304 10.607381 10.889564 46 H 7.335685 6.621408 2.669118 8.596824 7.983896 47 H 11.243922 11.186321 4.651801 12.608703 12.560763 48 H 9.755763 8.829171 4.627757 10.990583 10.160966 21 22 23 24 25 21 C 0.000000 22 C 6.877778 0.000000 23 C 5.057578 8.841445 0.000000 24 C 7.794934 2.536578 9.798868 0.000000 25 C 2.090439 7.684985 5.602181 7.940334 0.000000 26 C 8.856960 3.024693 11.097466 1.399334 9.079404 27 C 7.922889 3.767707 9.755943 1.398602 7.708960 28 C 9.882670 4.405923 12.201028 2.419729 9.891815 29 C 9.052151 4.948742 10.989684 2.419708 8.645880 30 C 9.974033 5.208876 12.155777 2.794668 9.697414 31 C 11.198675 6.619079 13.430810 4.228510 10.770611 32 H 4.946484 4.216074 4.823764 5.691126 6.037483 33 H 3.196433 3.838667 6.118601 4.634747 3.873736 34 H 2.646111 4.602970 5.098840 6.028114 4.138328 35 H 6.405442 4.860638 5.737957 4.898926 6.527632 36 H 6.158877 5.777567 4.330565 6.398321 6.582420 37 H 7.007865 4.626087 5.936663 5.362730 7.594301 38 H 3.697737 5.684351 5.121582 5.621486 3.161268 39 H 4.699168 7.294518 3.367809 7.439059 4.285026 40 H 5.021406 8.493830 2.159851 9.967291 6.293861 41 H 5.777372 9.439228 2.140006 9.853119 5.529355 42 H 1.080589 6.935154 5.160624 8.175287 3.149344 43 H 7.616450 1.079278 9.812364 2.940954 8.493876 44 H 3.134861 8.510262 6.188789 8.512309 1.080665 45 H 9.031799 2.728234 11.339623 2.159880 9.482163 46 H 7.297770 4.030396 8.850729 2.142379 6.971280 47 H 10.747590 5.066259 13.191200 3.402144 10.818952 48 H 9.357887 5.889137 11.141987 3.402306 8.719054 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806907 6.140780 8.073325 7.518207 8.387592 33 H 5.729817 4.912654 6.821058 6.148401 7.004281 34 H 7.064819 6.465888 8.276907 7.770577 8.591731 35 H 6.222877 4.700739 7.165013 5.885050 7.023182 36 H 7.680239 6.374553 8.740147 7.612962 8.713963 37 H 6.504177 5.571638 7.605274 6.821170 7.746612 38 H 6.953977 5.251528 7.800873 6.323481 7.529361 39 H 8.825435 7.036162 9.710174 8.110593 9.395184 40 H 11.131881 10.222925 12.367273 11.552769 12.563530 41 H 11.230168 9.506868 12.165150 10.587609 11.875891 42 H 9.166750 8.467261 10.273007 9.652227 10.496986 43 H 2.914283 4.308201 4.247702 5.307133 5.285075 44 H 9.651532 8.130488 10.352771 8.945618 10.031744 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323033 3.266363 0.000000 34 H 9.955413 2.609244 1.777474 0.000000 35 H 8.269965 3.056907 4.252494 4.737691 0.000000 36 H 9.998115 2.499119 4.718425 4.534228 1.773728 37 H 9.061805 2.475839 4.855539 4.874941 1.772307 38 H 8.696779 4.038326 2.602123 3.469907 3.476139 39 H 10.547043 4.309729 4.531629 4.586276 3.548053 40 H 13.925690 4.478114 6.132917 4.635863 6.449557 41 H 13.025616 5.787434 6.596933 6.114248 5.568016 42 H 11.768180 4.909023 3.577168 2.545420 6.839473 43 H 6.624428 5.149969 4.681314 5.387634 5.914990 44 H 11.007237 6.968971 4.770273 5.190431 7.125859 45 H 4.580118 6.836564 5.939343 7.089076 6.680824 46 H 4.595369 5.573768 4.417212 5.955188 3.853162 47 H 2.673005 8.950174 7.712380 9.118723 8.180615 48 H 2.673250 8.046655 6.631874 8.289525 6.106272 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979963 4.813309 0.000000 39 H 3.160104 4.704810 2.417809 0.000000 40 H 4.958600 6.145964 6.051969 4.946065 0.000000 41 H 4.520983 6.285808 4.772436 2.497970 4.292602 42 H 6.427939 7.183853 4.527291 5.369735 4.667949 43 H 6.811899 5.585121 6.679991 8.355055 9.333319 44 H 7.265418 8.341871 3.684972 4.668812 7.108455 45 H 7.984133 6.705887 7.484068 9.328877 11.167653 46 H 5.550954 4.970031 4.332579 6.017807 9.468333 47 H 9.722242 8.513562 8.833308 10.767391 13.269048 48 H 7.862469 7.240316 6.401343 8.083124 11.894708 41 42 43 44 45 41 H 0.000000 42 H 6.243851 0.000000 43 H 10.483844 7.600736 0.000000 44 H 5.794008 4.164927 9.321548 0.000000 45 H 11.664744 9.218009 2.254595 10.136861 0.000000 46 H 8.489386 7.909445 4.778124 7.366637 4.288357 47 H 13.215249 11.089487 4.697715 11.287652 2.452659 48 H 10.532414 10.049592 6.327493 8.898024 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747189 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4850207194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1280 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 4.09D-15 for 3313 2885. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000617 -0.000002723 -0.000001831 2 9 0.000000409 -0.000002038 -0.000000303 3 9 -0.000000223 0.000001184 0.000000309 4 8 -0.000000257 0.000001339 0.000000564 5 7 0.000000111 -0.000000785 0.000002684 6 7 -0.000000020 -0.000000260 -0.000001329 7 7 -0.000000152 0.000000370 0.000003448 8 7 -0.000000107 -0.000001004 0.000004830 9 7 -0.000000386 0.000002061 -0.000000558 10 6 -0.000000051 0.000000092 0.000000134 11 6 0.000000125 -0.000000379 -0.000001405 12 6 0.000000159 -0.000001165 0.000001240 13 6 -0.000000071 0.000000340 0.000000295 14 6 -0.000000107 0.000000977 -0.000002411 15 6 0.000000253 -0.000000874 -0.000001598 16 6 0.000000147 -0.000000629 -0.000000239 17 6 -0.000000345 0.000001707 0.000000512 18 6 0.000000330 -0.000001022 -0.000001409 19 6 0.000000054 -0.000000452 -0.000000064 20 6 -0.000000363 0.000002023 0.000000539 21 6 0.000000085 -0.000001556 0.000003512 22 6 0.000000485 -0.000002466 -0.000001831 23 6 -0.000000203 0.000000897 0.000000386 24 6 0.000000098 -0.000000394 -0.000001300 25 6 -0.000000144 0.000000247 0.000004571 26 6 0.000000272 -0.000001151 -0.000001584 27 6 -0.000000142 0.000001012 -0.000000809 28 6 0.000000182 -0.000000496 -0.000001484 29 6 -0.000000275 0.000001664 -0.000000615 30 6 -0.000000141 0.000000862 -0.000000861 31 6 -0.000000253 0.000001567 -0.000000721 32 1 0.000000287 -0.000001174 -0.000001740 33 1 0.000000190 -0.000001270 0.000001241 34 1 0.000000383 -0.000002112 0.000000894 35 1 -0.000000253 0.000001770 -0.000002145 36 1 -0.000000161 0.000001364 -0.000002422 37 1 0.000000026 0.000000600 -0.000003557 38 1 -0.000000322 0.000001360 0.000001585 39 1 -0.000000514 0.000002570 0.000000702 40 1 0.000000261 -0.000001295 -0.000000237 41 1 -0.000000601 0.000003075 0.000000780 42 1 0.000000375 -0.000002612 0.000003218 43 1 0.000000679 -0.000003313 -0.000001989 44 1 -0.000000419 0.000001102 0.000005437 45 1 0.000000501 -0.000002241 -0.000001982 46 1 -0.000000283 0.000001602 -0.000000585 47 1 0.000000261 -0.000001119 -0.000001640 48 1 -0.000000503 0.000002746 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005437 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000034 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 5.18D-11 DEPred=-1.62D-11 R=-3.20D+00 Trust test=-3.20D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.30143743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D104 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D105 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D106 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D108 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13150 -0.00000 0.00000 -0.00000 -0.00000 3.13150 D112 -0.00646 -0.00000 0.00000 -0.00000 -0.00000 -0.00646 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.806198D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743820 2.565069 2 9 0 -3.543921 -1.092386 1.743308 3 9 0 -7.012257 -1.094050 -1.394667 4 8 0 -0.864933 0.257837 -1.278697 5 7 0 -2.114346 2.041052 0.697279 6 7 0 1.541056 -1.028287 0.241961 7 7 0 -1.823945 2.732784 -0.429204 8 7 0 -3.466238 3.759419 0.714481 9 7 0 8.629812 0.991779 -1.645820 10 6 0 -1.554005 -0.222500 -0.148051 11 6 0 -0.891253 -1.574424 0.258633 12 6 0 -1.417110 0.803483 1.000080 13 6 0 -3.033840 -0.459024 -0.479763 14 6 0 -0.807064 -2.534089 -0.932203 15 6 0 0.474439 -1.399995 0.874072 16 6 0 -3.958615 -0.880206 0.471242 17 6 0 -3.520144 -0.263892 -1.771323 18 6 0 2.646802 -0.984811 1.067096 19 6 0 -5.295199 -1.101244 0.199441 20 6 0 -4.854825 -0.472606 -2.096986 21 6 0 -3.095999 2.667822 1.360341 22 6 0 2.403130 -1.339563 2.362630 23 6 0 -5.719284 -0.887643 -1.100522 24 6 0 3.942758 -0.568977 0.499844 25 6 0 -2.662311 3.750477 -0.374509 26 6 0 5.123742 -0.629118 1.248039 27 6 0 4.000767 -0.101231 -0.816946 28 6 0 6.329857 -0.228336 0.701860 29 6 0 5.202477 0.301191 -1.373895 30 6 0 6.374308 0.240227 -0.615020 31 6 0 7.622250 0.655941 -1.185744 32 1 0 -1.536906 -2.014339 1.022452 33 1 0 -0.359607 1.030090 1.143014 34 1 0 -1.830303 0.414700 1.928992 35 1 0 -0.148689 -2.126431 -1.698755 36 1 0 -1.794589 -2.698520 -1.367337 37 1 0 -0.410365 -3.498499 -0.607872 38 1 0 -1.055014 1.212120 -1.357845 39 1 0 -2.820802 0.053035 -2.534422 40 1 0 -5.976135 -1.427360 0.974975 41 1 0 -5.224455 -0.319184 -3.103426 42 1 0 -3.498484 2.302284 2.294183 43 1 0 3.089276 -1.380404 3.194722 44 1 0 -2.688804 4.508217 -1.144552 45 1 0 5.108279 -0.998598 2.266782 46 1 0 3.087378 -0.056783 -1.396408 47 1 0 7.239439 -0.279301 1.288874 48 1 0 5.237965 0.663981 -2.394622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417497 0.000000 3 F 8.735704 4.677205 0.000000 4 O 4.623903 4.258238 6.295287 0.000000 5 N 5.099308 3.599486 6.180181 2.940301 0.000000 6 N 2.557119 5.302372 8.708734 3.123348 4.794802 7 N 5.967996 4.723352 6.518846 2.786881 1.353436 8 N 7.173859 4.960296 6.370159 4.795897 2.186479 9 N 9.346069 12.807409 15.782525 9.530144 11.046630 10 C 3.869297 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077868 6.358526 2.391914 3.841879 12 C 3.690886 2.944492 6.375038 2.407375 1.452379 13 C 5.021829 2.367145 4.131356 2.419988 2.912264 14 C 3.907877 4.089896 6.386862 2.813940 5.029524 15 C 1.747038 4.122792 7.828882 3.029313 4.309741 16 C 5.222607 1.354674 3.584979 3.732063 3.462105 17 C 6.261438 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228474 9.968432 4.402181 5.653419 19 C 6.520809 2.334647 2.342973 4.864077 4.498854 20 C 7.398284 4.104931 2.352436 4.137920 4.651518 21 C 5.973687 3.806109 6.089239 4.213099 1.340199 22 C 1.716439 5.984319 10.140369 5.146959 5.882988 23 C 7.482404 3.586292 1.341978 4.990850 4.980453 24 C 3.982001 7.607268 11.130015 5.192372 6.598465 25 C 7.103091 5.358704 6.590311 4.030714 2.090724 26 C 4.704288 8.694153 12.429100 6.560131 7.734537 27 C 4.972036 8.028674 11.072766 4.900733 6.654086 28 C 6.077263 9.966077 13.533547 7.478234 8.743839 29 C 6.288566 9.389275 12.294180 6.068312 7.800819 30 C 6.761107 10.281480 13.475469 7.269621 8.776237 31 C 8.190990 11.675589 14.740248 8.497023 10.013272 32 H 2.769561 2.323303 6.055482 3.302971 4.109181 33 H 3.307880 3.873643 7.430313 2.591604 2.073604 34 H 3.421676 2.289602 6.338429 3.353478 2.059810 35 H 4.373716 4.944153 6.947435 2.524715 5.193525 36 H 4.778754 3.913558 5.458858 3.100349 5.179616 37 H 3.806133 4.597456 7.070036 3.842747 5.940842 38 H 5.232131 4.595928 6.388155 0.976243 2.456186 39 H 6.478031 4.487078 4.492565 2.333284 3.859428 40 H 6.916154 2.572587 2.607652 5.834664 5.198116 41 H 8.356036 5.187761 2.591623 4.761094 5.448747 42 H 5.871206 3.439377 6.122850 4.886801 2.129362 43 H 2.452215 6.796238 11.098894 6.191210 6.709789 44 H 8.040902 6.359066 7.080974 4.627119 3.131972 45 H 4.434233 8.668528 12.661860 7.058917 7.991816 46 H 4.900544 7.409752 10.152761 3.966561 5.986850 47 H 6.776525 10.823515 14.525015 8.518321 9.655430 48 H 7.110701 9.865537 12.416060 6.217364 8.093989 6 7 8 9 10 6 N 0.000000 7 N 5.091105 0.000000 8 N 6.943947 2.249249 0.000000 9 N 7.608866 10.667347 12.631123 0.000000 10 C 3.221925 2.980876 4.500698 10.364743 0.000000 11 C 2.492924 4.460389 5.940389 10.043058 1.559592 12 C 3.561021 2.435276 3.608053 10.391193 1.545828 13 C 4.666329 3.413802 4.405503 11.811236 1.534891 14 C 3.026511 5.387672 7.027874 10.099288 2.552696 15 C 1.294373 4.905197 6.494148 8.864567 2.558478 16 C 5.506440 4.292006 4.672015 12.901735 2.568706 17 C 5.500306 3.695733 4.729605 12.215314 2.549987 18 C 1.380366 6.003916 7.746051 6.860265 4.438972 19 C 6.836776 5.210044 5.218852 14.201819 3.858688 20 C 6.832770 4.716170 5.267121 13.571419 3.841395 21 C 6.034424 2.196545 1.321286 12.220506 3.606515 22 C 2.310259 6.499732 7.947672 7.763658 4.817703 23 C 7.384753 5.360207 5.474088 14.481924 4.324253 24 C 2.458788 6.709666 8.583373 5.385936 5.545648 25 C 6.394131 1.319677 1.353617 11.693532 4.130880 26 C 3.742615 7.898474 9.660833 4.826412 6.834230 27 C 2.833883 6.489165 8.544358 4.828019 5.596214 28 C 4.876889 8.748259 10.576664 3.505721 7.929543 29 C 4.217168 7.495045 9.563852 3.506777 6.886725 30 C 5.069898 8.570806 10.535113 2.591270 7.955521 31 C 6.469612 9.701352 11.670347 1.157428 9.276428 32 H 3.324954 4.972411 6.095363 10.932456 2.140340 33 H 2.943014 2.741409 4.157407 9.412158 2.159262 34 H 4.036626 3.306757 3.916435 11.069160 2.190085 35 H 2.797774 5.294357 7.174474 9.316014 2.829231 36 H 4.062764 5.511807 6.988086 11.061826 2.770417 37 H 3.260707 6.392106 7.985259 10.147154 3.500217 38 H 3.783964 1.940631 4.073975 9.691612 1.941836 39 H 5.282364 3.550595 4.970840 11.523343 2.715781 40 H 7.563381 6.043111 5.768026 15.035108 4.718910 41 H 7.580671 5.294283 5.856855 13.992282 4.713363 42 H 6.379756 3.225871 2.149358 12.819384 4.014977 43 H 3.352576 7.361446 8.691613 7.730177 5.837373 44 H 7.104014 2.100444 2.149676 11.862870 4.965931 45 H 4.101933 8.321495 9.928278 5.627721 7.128798 46 H 2.453403 5.730468 7.872048 5.646261 4.809188 47 H 5.841967 9.704091 11.456557 3.487292 8.910254 48 H 4.845873 7.616653 9.747380 3.488951 7.208591 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077194 0.000000 15 C 1.508080 2.906743 3.876380 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825867 4.481565 17 C 3.570613 3.639054 1.393805 3.635755 4.923976 18 C 3.676831 4.440480 5.910915 4.280963 2.220089 19 C 4.429688 4.394153 2.446938 4.845308 5.816623 20 C 4.740553 4.799803 2.435483 4.689435 6.171571 21 C 4.906252 2.534603 3.628638 6.128201 5.434300 22 C 3.915983 4.587311 6.197999 4.752701 2.437069 23 C 5.062494 5.077512 2.789383 5.183533 6.521022 24 C 4.943356 5.555364 7.045896 5.336032 3.586066 25 C 5.647308 3.482067 4.227176 6.576377 6.158370 26 C 6.168687 6.700491 8.340287 6.599760 4.727591 27 C 5.221018 5.785627 7.051766 5.389557 4.120839 28 C 7.358861 7.821067 9.440778 7.676086 5.973973 29 C 6.581536 7.050318 8.319514 6.659466 5.504701 30 C 7.539536 7.976967 9.435067 7.705163 6.302077 31 C 8.918547 9.301055 10.737496 9.016314 7.717572 32 H 1.092618 2.820456 2.629918 2.150230 2.108304 33 H 2.801476 1.090914 3.464447 4.148507 2.583268 34 H 2.761979 1.088466 2.830901 4.234243 3.117341 35 H 2.165059 4.180550 3.548279 1.089608 2.745075 36 H 2.173335 4.243958 2.709035 1.091597 3.443627 37 H 2.164289 4.701712 4.017143 1.092084 2.717123 38 H 3.225623 2.420312 2.734868 3.778456 3.760828 39 H 3.764696 3.876368 2.128195 3.649035 4.958603 40 H 5.137197 5.075628 3.422139 5.619739 6.451421 41 H 5.626340 5.709204 3.420811 5.397532 7.033209 42 H 5.096075 2.872842 3.941509 6.406544 5.613172 43 H 4.950038 5.467479 7.200231 5.791715 3.496165 44 H 6.496048 4.465614 5.023394 7.292470 6.999137 45 H 6.352844 6.887142 8.609806 6.898008 4.855227 46 H 4.568578 5.174324 6.202528 4.638881 3.713051 47 H 8.297403 8.728784 10.425960 8.646587 6.869734 48 H 7.043972 7.472181 8.564496 6.993476 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633062 6.826973 0.000000 19 C 1.381734 2.781346 7.990103 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758072 4.310704 6.812303 4.515532 4.990879 22 C 6.652831 7.302863 1.365150 8.000028 8.562576 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907552 7.806804 1.474515 9.258153 9.173346 25 C 4.882512 4.336142 7.258640 5.549839 5.060482 26 C 9.118973 9.163335 2.508882 10.482213 10.525469 27 C 8.100493 7.582967 2.482650 9.404682 8.955330 28 C 10.311682 10.155808 3.777638 11.668604 11.532143 29 C 9.419439 8.749936 3.760813 10.707166 10.112910 30 C 10.450102 9.974535 4.269020 11.774560 11.348911 31 C 11.799228 11.195622 5.702845 13.109802 12.561106 32 H 2.730341 3.847399 4.308751 3.954219 4.807954 33 H 4.129572 4.489626 3.619956 5.458294 5.741313 34 H 2.886439 4.124122 4.769273 4.158718 5.113076 35 H 4.558235 3.852405 4.094874 5.580387 5.004142 36 H 3.371890 3.011338 5.346888 4.154557 3.853845 37 H 4.539827 4.635410 4.297722 5.500926 5.579132 38 H 4.019240 2.902834 4.940676 5.075032 4.221753 39 H 3.346577 1.082517 6.628933 3.863807 2.145902 40 H 2.150235 3.863638 8.634777 1.082349 3.406734 41 H 3.833451 2.163846 8.932692 3.394930 1.083091 42 H 3.696360 4.807709 7.076389 4.381795 5.368616 43 H 7.572338 8.342220 2.208862 8.907808 9.588274 44 H 5.767002 4.884363 7.970786 6.329744 5.514289 45 H 9.243730 9.554882 2.738303 10.607393 10.889563 46 H 7.335678 6.621390 2.669118 8.596815 7.983878 47 H 11.243933 11.186317 4.651801 12.608711 12.560758 48 H 9.755756 8.829153 4.627757 10.990574 10.160947 21 22 23 24 25 21 C 0.000000 22 C 6.877800 0.000000 23 C 5.057548 8.841451 0.000000 24 C 7.794961 2.536578 9.798866 0.000000 25 C 2.090439 7.684994 5.602172 7.940347 0.000000 26 C 8.857006 3.024694 11.097467 1.399334 9.079434 27 C 7.922898 3.767706 9.755933 1.398602 7.708956 28 C 9.882717 4.405924 12.201027 2.419729 9.891846 29 C 9.052165 4.948741 10.989673 2.419707 8.645880 30 C 9.974065 5.208876 12.155770 2.794668 9.697431 31 C 11.198709 6.619079 13.430802 4.228509 10.770629 32 H 4.946470 4.216075 4.823769 5.691126 6.037478 33 H 3.196441 3.838676 6.118601 4.634763 3.873736 34 H 2.646111 4.602981 5.098845 6.028127 4.138328 35 H 6.405432 4.860637 5.737944 4.898922 6.527631 36 H 6.158856 5.777566 4.330553 6.398318 6.582416 37 H 7.007853 4.626083 5.936657 5.362725 7.594299 38 H 3.697732 5.684345 5.121584 5.621480 3.161267 39 H 4.699152 7.294513 3.367809 7.439047 4.285023 40 H 5.021375 8.493843 2.159851 9.967297 6.293849 41 H 5.777347 9.439226 2.140006 9.853108 5.529350 42 H 1.080589 6.935185 5.160581 8.175321 3.149344 43 H 7.616476 1.079278 9.812372 2.940954 8.493886 44 H 3.134861 8.510267 6.188784 8.512318 1.080665 45 H 9.031857 2.728236 11.339627 2.159880 9.482204 46 H 7.297759 4.030395 8.850716 2.142379 6.971257 47 H 10.747647 5.066260 13.191201 3.402144 10.818993 48 H 9.357889 5.889136 11.141972 3.402306 8.719041 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806906 6.140781 8.073323 7.518208 8.387592 33 H 5.729844 4.912656 6.821084 6.148407 7.004297 34 H 7.064842 6.465890 8.276930 7.770582 8.591745 35 H 6.222867 4.700745 7.165004 5.885054 7.023179 36 H 7.680229 6.374558 8.740138 7.612965 8.713960 37 H 6.504160 5.571645 7.605259 6.821175 7.746606 38 H 6.953978 5.251512 7.800873 6.323468 7.529355 39 H 8.825425 7.036144 9.710163 8.110574 9.395169 40 H 11.131892 10.222923 12.367283 11.552767 12.563533 41 H 11.230159 9.506850 12.165138 10.587589 11.875874 42 H 9.166805 8.467277 10.273063 9.652248 10.497026 43 H 2.914285 4.308199 4.247704 5.307131 5.285075 44 H 9.651558 8.130480 10.352798 8.945613 10.031756 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323049 3.266361 0.000000 34 H 9.955428 2.609239 1.777474 0.000000 35 H 8.269962 3.056907 4.252500 4.737692 0.000000 36 H 9.998112 2.499119 4.718428 4.534225 1.773728 37 H 9.061800 2.475840 4.855542 4.874939 1.772307 38 H 8.696773 4.038325 2.602119 3.469906 3.476142 39 H 10.547027 4.309731 4.531628 4.586279 3.548042 40 H 13.925693 4.478118 6.132917 4.635866 6.449547 41 H 13.025598 5.787438 6.596933 6.114252 5.568001 42 H 11.768223 4.909004 3.577180 2.545420 6.839459 43 H 6.624427 5.149970 4.681322 5.387646 5.914988 44 H 11.007251 6.968968 4.770271 5.190431 7.125860 45 H 4.580118 6.836561 5.939377 7.089107 6.680808 46 H 4.595369 5.573771 4.417201 5.955180 3.853179 47 H 2.673005 8.950172 7.712411 9.118751 8.180602 48 H 2.673250 8.046657 6.631872 8.289523 6.106282 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979970 4.813311 0.000000 39 H 3.160104 4.704806 2.417813 0.000000 40 H 4.958588 6.145959 6.051969 4.946065 0.000000 41 H 4.520976 6.285801 4.772439 2.497970 4.292602 42 H 6.427909 7.183835 4.527285 5.369711 4.667902 43 H 6.811897 5.585117 6.679984 8.355050 9.333335 44 H 7.265419 8.341871 3.684972 4.668813 7.108447 45 H 7.984118 6.705861 7.484075 9.328870 11.167669 46 H 5.550966 4.970051 4.332553 6.017785 9.468326 47 H 9.722229 8.513541 8.833313 10.767381 13.269060 48 H 7.862478 7.240328 6.401324 8.083102 11.894702 41 42 43 44 45 41 H 0.000000 42 H 6.243816 0.000000 43 H 10.483843 7.600772 0.000000 44 H 5.794007 4.164927 9.321554 0.000000 45 H 11.664738 9.218077 2.254600 10.136899 0.000000 46 H 8.489366 7.909440 4.778121 7.366610 4.288357 47 H 13.215239 11.089555 4.697717 11.287689 2.452659 48 H 10.532391 10.049601 6.327491 8.898006 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747192 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4851996345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000001 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2965. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3500 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2965. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2281 79. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002772 -0.000001919 2 9 0.000000412 -0.000001999 -0.000000465 3 9 -0.000000258 0.000001187 0.000000317 4 8 -0.000000265 0.000001289 0.000000546 5 7 -0.000000045 -0.000000826 0.000002528 6 7 0.000000083 -0.000000306 -0.000001203 7 7 -0.000000179 0.000000496 0.000003128 8 7 0.000000181 -0.000000932 0.000004863 9 7 -0.000000334 0.000002100 -0.000000540 10 6 0.000000052 -0.000000016 0.000000141 11 6 0.000000125 -0.000000251 -0.000001421 12 6 0.000000233 -0.000001322 0.000001210 13 6 -0.000000013 0.000000421 0.000000245 14 6 -0.000000077 0.000000929 -0.000002434 15 6 0.000000300 -0.000000849 -0.000001557 16 6 0.000000226 -0.000000747 0.000000247 17 6 -0.000000416 0.000001757 0.000000376 18 6 0.000000276 -0.000000959 -0.000001564 19 6 -0.000000070 -0.000000444 -0.000000137 20 6 -0.000000408 0.000002014 0.000000560 21 6 0.000000013 -0.000001323 0.000003688 22 6 0.000000538 -0.000002441 -0.000001849 23 6 -0.000000121 0.000000931 0.000000270 24 6 0.000000142 -0.000000430 -0.000001256 25 6 -0.000000244 0.000000030 0.000004688 26 6 0.000000155 -0.000001141 -0.000001638 27 6 -0.000000166 0.000000952 -0.000000690 28 6 0.000000116 -0.000000488 -0.000001401 29 6 -0.000000252 0.000001642 -0.000000658 30 6 -0.000000101 0.000000909 -0.000000916 31 6 -0.000000285 0.000001528 -0.000000776 32 1 0.000000217 -0.000001192 -0.000001722 33 1 0.000000201 -0.000001214 0.000001280 34 1 0.000000315 -0.000002204 0.000000956 35 1 -0.000000252 0.000001782 -0.000002135 36 1 -0.000000183 0.000001346 -0.000002438 37 1 0.000000033 0.000000609 -0.000003560 38 1 -0.000000329 0.000001461 0.000001588 39 1 -0.000000509 0.000002561 0.000000707 40 1 0.000000268 -0.000001300 -0.000000228 41 1 -0.000000578 0.000003077 0.000000828 42 1 0.000000374 -0.000002631 0.000003275 43 1 0.000000702 -0.000003296 -0.000001960 44 1 -0.000000406 0.000001056 0.000005452 45 1 0.000000488 -0.000002197 -0.000001978 46 1 -0.000000279 0.000001565 -0.000000598 47 1 0.000000275 -0.000001070 -0.000001627 48 1 -0.000000491 0.000002712 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005452 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000072 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -1.96D-11 DEPred=-9.81D-12 R= 1.99D+00 Trust test= 1.99D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.01419927D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62596 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95760 A7 1.79603 -0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 -0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94246 0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 -0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 0.00000 0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11026 A38 2.18972 0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 -0.00000 0.00000 0.00000 0.00000 2.16126 A42 2.13087 -0.00000 0.00000 -0.00000 -0.00000 2.13087 A43 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A46 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A47 2.20837 -0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.04485 0.00000 0.00000 -0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 0.00000 -0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 0.00000 0.00000 2.12558 A51 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A54 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A55 2.14383 0.00000 0.00000 -0.00000 -0.00000 2.14383 A56 2.21121 0.00000 0.00000 0.00000 0.00000 2.21122 A57 1.92338 0.00000 0.00000 0.00000 0.00000 1.92338 A58 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A59 2.24979 0.00000 0.00000 0.00000 0.00000 2.24979 A60 2.06847 -0.00000 0.00000 0.00000 0.00000 2.06847 A61 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A62 2.13127 0.00000 0.00000 0.00000 0.00000 2.13127 A63 2.12227 -0.00000 0.00000 0.00000 0.00000 2.12228 A64 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A65 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A66 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A67 2.12559 -0.00000 0.00000 0.00000 0.00000 2.12559 A68 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07412 -0.00000 0.00000 -0.00000 -0.00000 2.07412 A72 2.10835 0.00000 0.00000 0.00000 0.00000 2.10835 A73 2.07450 -0.00000 0.00000 -0.00000 -0.00000 2.07450 A74 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A75 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A76 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A78 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A79 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A80 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A81 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A82 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.12155 0.00000 0.00000 0.00001 0.00001 3.12155 D3 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D4 3.13165 -0.00000 0.00000 0.00001 0.00001 3.13166 D5 -2.81276 0.00000 0.00000 -0.00001 -0.00001 -2.81277 D6 -0.73142 -0.00000 0.00000 -0.00001 -0.00001 -0.73143 D7 1.38945 -0.00000 0.00000 -0.00001 -0.00001 1.38944 D8 3.11485 0.00000 0.00000 0.00001 0.00001 3.11486 D9 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D10 -0.98063 0.00000 0.00000 0.00002 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0.00000 3.13728 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-4.678279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747291 -1.743841 2.565044 2 9 0 -3.543902 -1.092411 1.743302 3 9 0 -7.012275 -1.094036 -1.394633 4 8 0 -0.864946 0.257838 -1.278717 5 7 0 -2.114336 2.041044 0.697280 6 7 0 1.541056 -1.028295 0.241945 7 7 0 -1.823957 2.732772 -0.429210 8 7 0 -3.466191 3.759440 0.714529 9 7 0 8.629821 0.991785 -1.645790 10 6 0 -1.554008 -0.222505 -0.148068 11 6 0 -0.891255 -1.574432 0.258601 12 6 0 -1.417103 0.803470 1.000068 13 6 0 -3.033847 -0.459026 -0.479768 14 6 0 -0.807063 -2.534085 -0.932244 15 6 0 0.474435 -1.400007 0.874046 16 6 0 -3.958611 -0.880216 0.471244 17 6 0 -3.520165 -0.263880 -1.771320 18 6 0 2.646796 -0.984816 1.067087 19 6 0 -5.295199 -1.101250 0.199455 20 6 0 -4.854850 -0.472589 -2.096970 21 6 0 -3.095952 2.667835 1.360377 22 6 0 2.403116 -1.339576 2.362617 23 6 0 -5.719298 -0.887634 -1.100500 24 6 0 3.942754 -0.568977 0.499846 25 6 0 -2.662301 3.750480 -0.374489 26 6 0 5.123719 -0.629026 1.248078 27 6 0 4.000786 -0.101318 -0.816974 28 6 0 6.329837 -0.228244 0.701906 29 6 0 5.202499 0.301104 -1.373918 30 6 0 6.374310 0.240231 -0.615005 31 6 0 7.622256 0.655946 -1.185722 32 1 0 -1.536909 -2.014357 1.022415 33 1 0 -0.359598 1.030072 1.142997 34 1 0 -1.830292 0.414682 1.928980 35 1 0 -0.148689 -2.126417 -1.698793 36 1 0 -1.794588 -2.698515 -1.367380 37 1 0 -0.410360 -3.498497 -0.607924 38 1 0 -1.055031 1.212121 -1.357861 39 1 0 -2.820832 0.053054 -2.534425 40 1 0 -5.976125 -1.427373 0.974995 41 1 0 -5.224491 -0.319155 -3.103404 42 1 0 -3.498414 2.302304 2.294231 43 1 0 3.089256 -1.380424 3.194714 44 1 0 -2.688806 4.508221 -1.144530 45 1 0 5.108240 -0.998430 2.266848 46 1 0 3.087412 -0.056937 -1.396464 47 1 0 7.239403 -0.279136 1.288950 48 1 0 5.238004 0.663826 -2.394668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417461 0.000000 3 F 8.735683 4.677206 0.000000 4 O 4.623908 4.258237 6.295289 0.000000 5 N 5.099295 3.599495 6.180181 2.940300 0.000000 6 N 2.557119 5.302357 8.708742 3.123363 4.794796 7 N 5.967993 4.723352 6.518830 2.786873 1.353436 8 N 7.173837 4.960330 6.370205 4.795907 2.186479 9 N 9.346071 12.807395 15.782551 9.530164 11.046621 10 C 3.869291 2.879878 5.666231 1.408511 2.480371 11 C 2.834292 3.077860 6.358526 2.391915 3.841880 12 C 3.690873 2.944493 6.375035 2.407375 1.452379 13 C 5.021816 2.367145 4.131357 2.419989 2.912266 14 C 3.907880 4.089898 6.386878 2.813934 5.029525 15 C 1.747039 4.122774 7.828880 3.029321 4.309736 16 C 5.222582 1.354674 3.584980 3.732063 3.462110 17 C 6.261431 3.611038 3.609139 2.750461 3.658280 18 C 2.535371 6.228450 9.968433 4.402195 5.653403 19 C 6.520784 2.334648 2.342973 4.864078 4.498858 20 C 7.398273 4.104930 2.352436 4.137922 4.651516 21 C 5.973661 3.806145 6.089281 4.213110 1.340199 22 C 1.716439 5.984285 10.140356 5.146968 5.882969 23 C 7.482384 3.586292 1.341979 4.990852 4.980453 24 C 3.982001 7.607246 11.130023 5.192388 6.598450 25 C 7.103080 5.358718 6.590319 4.030715 2.090724 26 C 4.704288 8.694115 12.429100 6.560132 7.734475 27 C 4.972037 8.028674 11.072791 4.900770 6.654127 28 C 6.077263 9.966043 13.533552 7.478238 8.743784 29 C 6.288568 9.389275 12.294208 6.068346 7.800854 30 C 6.761109 10.281464 13.475487 7.269639 8.776226 31 C 8.190992 11.675574 14.740270 8.497042 10.013262 32 H 2.769558 2.323292 6.055473 3.302971 4.109187 33 H 3.307871 3.873641 7.430311 2.591606 2.073605 34 H 3.421657 2.289600 6.338421 3.353478 2.059811 35 H 4.373722 4.944154 6.947455 2.524709 5.193521 36 H 4.778755 3.913568 5.458879 3.100341 5.179622 37 H 3.806139 4.597456 7.070052 3.842742 5.940843 38 H 5.232137 4.595929 6.388151 0.976244 2.456185 39 H 6.478033 4.487078 4.492564 2.333287 3.859424 40 H 6.916122 2.572587 2.607653 5.834665 5.198121 41 H 8.356028 5.187761 2.591623 4.761096 5.448743 42 H 5.871171 3.439431 6.122913 4.886815 2.129362 43 H 2.452214 6.796200 11.098876 6.191219 6.709769 44 H 8.040894 6.359076 7.080976 4.627119 3.131971 45 H 4.434234 8.668477 12.661851 7.058909 7.991718 46 H 4.900547 7.409769 10.152796 3.966621 5.986943 47 H 6.776525 10.823471 14.525014 8.518317 9.655349 48 H 7.110703 9.865549 12.416098 6.217409 8.094059 6 7 8 9 10 6 N 0.000000 7 N 5.091108 0.000000 8 N 6.943937 2.249249 0.000000 9 N 7.608867 10.667360 12.631093 0.000000 10 C 3.221929 2.980869 4.500712 10.364750 0.000000 11 C 2.492925 4.460384 5.940401 10.043060 1.559592 12 C 3.561013 2.435277 3.608054 10.391184 1.545828 13 C 4.666334 3.413790 4.405533 11.811249 1.534891 14 C 3.026513 5.387661 7.027893 10.099291 2.552696 15 C 1.294373 4.905196 6.494142 8.864568 2.558478 16 C 5.506436 4.291999 4.672053 12.901738 2.568705 17 C 5.500320 3.695714 4.729636 12.215344 2.549987 18 C 1.380366 6.003915 7.746023 6.860266 4.438972 19 C 6.836776 5.210035 5.218896 14.201827 3.858688 20 C 6.832784 4.716150 5.267159 13.571452 3.841395 21 C 6.034410 2.196546 1.321286 12.220472 3.606531 22 C 2.310259 6.499728 7.947636 7.763661 4.817698 23 C 7.384760 5.360191 5.474132 14.481946 4.324253 24 C 2.458789 6.709669 8.583342 5.385938 5.545650 25 C 6.394130 1.319676 1.353617 11.693529 4.130883 26 C 3.742619 7.898429 9.660738 4.826412 6.834217 27 C 2.833879 6.489226 8.544396 4.828020 5.596236 28 C 4.876892 8.748222 10.576575 3.505720 7.929533 29 C 4.217165 7.495102 9.563884 3.506778 6.886745 30 C 5.069899 8.570815 10.535082 2.591270 7.955525 31 C 6.469613 9.701363 11.670316 1.157428 9.276433 32 H 3.324954 4.972409 6.095380 10.932456 2.140340 33 H 2.943001 2.741418 4.157397 9.412144 2.159262 34 H 4.036614 3.306757 3.916434 11.069146 2.190084 35 H 2.797780 5.294344 7.174486 9.316021 2.829230 36 H 4.062767 5.511796 6.988117 11.061832 2.770419 37 H 3.260705 6.392097 7.985276 10.147151 3.500217 38 H 3.783980 1.940623 4.073982 9.691636 1.941837 39 H 5.282387 3.550574 4.970863 11.523383 2.715783 40 H 7.563375 6.043104 5.768071 15.035109 4.718909 41 H 7.580689 5.294261 5.856891 13.992325 4.713363 42 H 6.379736 3.225871 2.149358 12.819333 4.014998 43 H 3.352576 7.361445 8.691571 7.730182 5.837368 44 H 7.104017 2.100444 2.149675 11.862879 4.965932 45 H 4.101942 8.321415 9.928136 5.627720 7.128774 46 H 2.453393 5.730585 7.872150 5.646262 4.809229 47 H 5.841971 9.704028 11.456431 3.487291 8.910236 48 H 4.845867 7.616748 9.747458 3.488953 7.208621 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529362 0.000000 14 C 1.531709 3.904516 3.077202 0.000000 15 C 1.508080 2.906735 3.876378 2.488183 0.000000 16 C 3.152115 3.094143 1.391766 3.825875 4.481555 17 C 3.570616 3.639052 1.393806 3.635767 4.923980 18 C 3.676833 4.440465 5.910915 4.280969 2.220090 19 C 4.429686 4.394151 2.446938 4.845320 5.816615 20 C 4.740555 4.799799 2.435483 4.689449 6.171574 21 C 4.906265 2.534604 3.628670 6.128221 5.434292 22 C 3.915983 4.587293 6.197991 4.752706 2.437069 23 C 5.062494 5.077509 2.789383 5.183547 6.521019 24 C 4.943357 5.555349 7.045899 5.336037 3.586067 25 C 5.647310 3.482068 4.227183 6.576379 6.158367 26 C 6.168693 6.700441 8.340278 6.599790 4.727595 27 C 5.221014 5.785655 7.051789 5.389532 4.120836 28 C 7.358866 7.821023 9.440772 7.676111 5.973976 29 C 6.581534 7.050341 8.319537 6.659445 5.504699 30 C 7.539537 7.976955 9.435077 7.705166 6.302077 31 C 8.918549 9.301045 10.737507 9.016316 7.717572 32 H 1.092618 2.820461 2.629911 2.150229 2.108304 33 H 2.801474 1.090914 3.464446 4.148501 2.583260 34 H 2.761980 1.088466 2.830897 4.234245 3.117331 35 H 2.165059 4.180545 3.548288 1.089608 2.745078 36 H 2.173335 4.243960 2.709046 1.091598 3.443628 37 H 2.164290 4.701711 4.017150 1.092085 2.717123 38 H 3.225624 2.420314 2.734866 3.778451 3.760836 39 H 3.764701 3.876367 2.128195 3.649046 4.958614 40 H 5.137193 5.075626 3.422139 5.619749 6.451409 41 H 5.626342 5.709200 3.420811 5.397547 7.033215 42 H 5.096092 2.872842 3.941553 6.406573 5.613160 43 H 4.950036 5.467461 7.200221 5.791719 3.496165 44 H 6.496048 4.465614 5.023396 7.292468 6.999137 45 H 6.352855 6.887066 8.609787 6.898060 4.855235 46 H 4.568569 5.174391 6.202566 4.638825 3.713045 47 H 8.297410 8.728722 10.425948 8.646624 6.869737 48 H 7.043966 7.472227 8.564529 6.993436 6.134777 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633051 6.826984 0.000000 19 C 1.381735 2.781346 7.990095 0.000000 20 C 2.750477 1.389601 8.157715 2.421299 0.000000 21 C 3.758112 4.310735 6.812271 4.515576 4.990915 22 C 6.652810 7.302864 1.365149 8.000007 8.562573 23 C 2.360180 2.382279 8.642881 1.383970 1.382926 24 C 7.907545 7.806821 1.474515 9.258149 9.173363 25 C 4.882524 4.336145 7.258628 5.549851 5.060487 26 C 9.118952 9.163342 2.508883 10.482197 10.525477 27 C 8.100506 7.583001 2.482649 9.404697 8.955362 28 C 10.311665 10.155819 3.777638 11.668592 11.532156 29 C 9.419452 8.749972 3.760813 10.707182 10.112946 30 C 10.450101 9.974560 4.269021 11.774564 11.348937 31 C 11.799229 11.195649 5.702846 13.109808 12.561135 32 H 2.730331 3.847393 4.308751 3.954209 4.807946 33 H 4.129570 4.489626 3.619936 5.458292 5.741312 34 H 2.886434 4.124117 4.769252 4.158712 5.113069 35 H 4.558243 3.852422 4.094885 5.580400 5.004162 36 H 3.371905 3.011351 5.346894 4.154576 3.853862 37 H 4.539833 4.635421 4.297726 5.500937 5.579146 38 H 4.019238 2.902829 4.940691 5.075031 4.221748 39 H 3.346577 1.082517 6.628953 3.863807 2.145902 40 H 2.150235 3.863638 8.634762 1.082349 3.406734 41 H 3.833451 2.163846 8.932707 3.394930 1.083091 42 H 3.696417 4.807752 7.076344 4.381860 5.368668 43 H 7.572313 8.342218 2.208862 8.907782 9.588269 44 H 5.767009 4.884360 7.970781 6.329750 5.514287 45 H 9.243698 9.554880 2.738306 10.607366 10.889563 46 H 7.335705 6.621437 2.669118 8.596843 7.983922 47 H 11.243908 11.186322 4.651801 12.608692 12.560766 48 H 9.755781 8.829198 4.627757 10.990602 10.160993 21 22 23 24 25 21 C 0.000000 22 C 6.877760 0.000000 23 C 5.057590 8.841439 0.000000 24 C 7.794925 2.536578 9.798872 0.000000 25 C 2.090439 7.684977 5.602180 7.940336 0.000000 26 C 8.856913 3.024692 11.097464 1.399334 9.079367 27 C 7.922926 3.767710 9.755958 1.398602 7.709013 28 C 9.882629 4.405923 12.201029 2.419729 9.891785 29 C 9.052186 4.948744 10.989700 2.419708 8.645932 30 C 9.974030 5.208878 12.155786 2.794669 9.697425 31 C 11.198674 6.619081 13.430821 4.228511 10.770625 32 H 4.946490 4.216072 4.823759 5.691125 6.037483 33 H 3.196429 3.838658 6.118599 4.634742 3.873736 34 H 2.646111 4.602956 5.098837 6.028107 4.138328 35 H 6.405445 4.860646 5.737963 4.898933 6.527629 36 H 6.158889 5.777569 4.330573 6.398324 6.582423 37 H 7.007872 4.626089 5.936671 5.362727 7.594301 38 H 3.697740 5.684355 5.121581 5.621498 3.161267 39 H 4.699175 7.294524 3.367809 7.439074 4.285022 40 H 5.021419 8.493815 2.159851 9.967286 6.293862 41 H 5.777380 9.439228 2.140006 9.853131 5.529351 42 H 1.080589 6.935130 5.160642 8.175271 3.149344 43 H 7.616429 1.079278 9.812355 2.940956 8.493868 44 H 3.134860 8.510258 6.188786 8.512315 1.080665 45 H 9.031720 2.728232 11.339615 2.159881 9.482095 46 H 7.297846 4.030400 8.850751 2.142379 6.971375 47 H 10.747526 5.066258 13.191197 3.402144 10.818900 48 H 9.357951 5.889141 11.142009 3.402306 8.719139 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783201 1.384284 2.420773 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718127 2.452606 2.452866 1.433842 32 H 6.806910 6.140776 8.073327 7.518204 8.387592 33 H 5.729783 4.912686 6.821031 6.148429 7.004280 34 H 7.064788 6.465910 8.276881 7.770597 8.591728 35 H 6.222903 4.700721 7.165034 5.885033 7.023186 36 H 7.680258 6.374538 8.740163 7.612948 8.713965 37 H 6.504201 5.571601 7.605292 6.821136 7.746604 38 H 6.953969 5.251568 7.800869 6.323519 7.529377 39 H 8.825444 7.036188 9.710186 8.110620 9.395204 40 H 11.131868 10.222932 12.367263 11.552777 12.563529 41 H 11.230176 9.506889 12.165160 10.587632 11.875909 42 H 9.166696 8.467290 10.272959 9.652254 10.496975 43 H 2.914280 4.308206 4.247702 5.307139 5.285079 44 H 9.651499 8.130546 10.352746 8.945677 10.031760 45 H 1.083786 3.397238 2.129444 3.866891 3.382646 46 H 3.386360 1.082603 3.865982 2.145296 3.391561 47 H 2.144811 3.867192 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323034 3.266366 0.000000 34 H 9.955412 2.609246 1.777474 0.000000 35 H 8.269968 3.056907 4.252490 4.737690 0.000000 36 H 9.998117 2.499117 4.718426 4.534232 1.773728 37 H 9.061796 2.475841 4.855537 4.874942 1.772307 38 H 8.696796 4.038326 2.602126 3.469908 3.476136 39 H 10.547064 4.309728 4.531630 4.586276 3.548059 40 H 13.925691 4.478107 6.132915 4.635859 6.449559 41 H 13.025637 5.787430 6.596932 6.114245 5.568023 42 H 11.768172 4.909031 3.577161 2.545419 6.839478 43 H 6.624433 5.149966 4.681306 5.387619 5.914998 44 H 11.007257 6.968970 4.770274 5.190431 7.125856 45 H 4.580117 6.836572 5.939286 7.089024 6.680866 46 H 4.595369 5.573761 4.417277 5.955235 3.853116 47 H 2.673005 8.950178 7.712337 9.118684 8.180646 48 H 2.673250 8.046649 6.631920 8.289561 6.106240 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979963 4.813307 0.000000 39 H 3.160112 4.704817 2.417808 0.000000 40 H 4.958606 6.145969 6.051968 4.946065 0.000000 41 H 4.520992 6.285817 4.772434 2.497969 4.292602 42 H 6.427955 7.183862 4.527295 5.369745 4.667969 43 H 6.811900 5.585122 6.679995 8.355060 9.333300 44 H 7.265420 8.341870 3.684970 4.668806 7.108455 45 H 7.984167 6.705937 7.484047 9.328881 11.167633 46 H 5.550919 4.969964 4.332648 6.017841 9.468349 47 H 9.722267 8.513594 8.833294 10.767399 13.269032 48 H 7.862443 7.240263 6.401397 8.083157 11.894723 41 42 43 44 45 41 H 0.000000 42 H 6.243865 0.000000 43 H 10.483842 7.600707 0.000000 44 H 5.794001 4.164927 9.321544 0.000000 45 H 11.664748 9.217922 2.254584 10.136796 0.000000 46 H 8.489413 7.909511 4.778131 7.366739 4.288358 47 H 13.215257 11.089416 4.697712 11.287602 2.452657 48 H 10.532443 10.049646 6.327501 8.898120 4.950724 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747193 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4848829514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 -0.000003 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 3491 3252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2408 718. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000532 -0.000002604 -0.000001956 2 9 0.000000280 -0.000002048 -0.000000292 3 9 -0.000000084 0.000001183 0.000000376 4 8 -0.000000195 0.000001183 0.000000473 5 7 0.000000447 -0.000001288 0.000003286 6 7 0.000000260 0.000000177 -0.000001407 7 7 -0.000000372 0.000000257 0.000003347 8 7 -0.000000011 -0.000001031 0.000004463 9 7 -0.000000354 0.000002080 -0.000000669 10 6 -0.000000073 0.000000309 0.000000203 11 6 0.000000115 -0.000000583 -0.000001318 12 6 0.000000107 -0.000000886 0.000001347 13 6 -0.000000149 0.000000326 -0.000000100 14 6 -0.000000052 0.000000890 -0.000002560 15 6 0.000000184 -0.000001272 -0.000001254 16 6 -0.000000269 -0.000000701 -0.000000190 17 6 -0.000000305 0.000001673 0.000000629 18 6 -0.000000045 -0.000001379 -0.000001590 19 6 0.000000541 -0.000000435 0.000000287 20 6 -0.000000423 0.000002012 0.000000640 21 6 0.000000139 -0.000001816 0.000003340 22 6 0.000000600 -0.000002391 -0.000001656 23 6 -0.000000370 0.000000962 0.000000023 24 6 0.000000154 -0.000000307 -0.000001305 25 6 -0.000000424 0.000000996 0.000004743 26 6 0.000000566 -0.000001123 -0.000001464 27 6 -0.000000147 0.000001141 -0.000001185 28 6 0.000000161 -0.000000619 -0.000001203 29 6 -0.000000408 0.000001629 -0.000000519 30 6 -0.000000142 0.000000922 -0.000001120 31 6 -0.000000362 0.000001510 -0.000000454 32 1 0.000000431 -0.000001074 -0.000001819 33 1 0.000000173 -0.000001303 0.000001232 34 1 0.000000427 -0.000002070 0.000000802 35 1 -0.000000246 0.000001811 -0.000002155 36 1 -0.000000123 0.000001423 -0.000002384 37 1 -0.000000047 0.000000652 -0.000003507 38 1 -0.000000348 0.000001276 0.000001664 39 1 -0.000000437 0.000002565 0.000000748 40 1 0.000000194 -0.000001311 -0.000000262 41 1 -0.000000661 0.000003067 0.000000726 42 1 0.000000396 -0.000002560 0.000003198 43 1 0.000000692 -0.000003304 -0.000002047 44 1 -0.000000369 0.000001095 0.000005381 45 1 0.000000498 -0.000002279 -0.000002026 46 1 -0.000000223 0.000001614 -0.000000522 47 1 0.000000275 -0.000001150 -0.000001653 48 1 -0.000000533 0.000002780 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005381 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000111 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 4.59D-11 DEPred=-4.68D-11 R=-9.82D-01 Trust test=-9.82D-01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.88178467D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44191 0.55809 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 -0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62596 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 -0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.018055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747298 -1.743835 2.565056 2 9 0 -3.543913 -1.092395 1.743307 3 9 0 -7.012268 -1.094041 -1.394647 4 8 0 -0.864940 0.257832 -1.278709 5 7 0 -2.114337 2.041048 0.697276 6 7 0 1.541055 -1.028292 0.241954 7 7 0 -1.823949 2.732775 -0.429213 8 7 0 -3.466205 3.759434 0.714502 9 7 0 8.629812 0.991794 -1.645802 10 6 0 -1.554006 -0.222505 -0.148060 11 6 0 -0.891255 -1.574431 0.258618 12 6 0 -1.417104 0.803476 1.000071 13 6 0 -3.033844 -0.459027 -0.479765 14 6 0 -0.807065 -2.534091 -0.932222 15 6 0 0.474437 -1.400004 0.874060 16 6 0 -3.958614 -0.880209 0.471245 17 6 0 -3.520155 -0.263890 -1.771321 18 6 0 2.646798 -0.984815 1.067092 19 6 0 -5.295200 -1.101244 0.199450 20 6 0 -4.854838 -0.472600 -2.096977 21 6 0 -3.095968 2.667832 1.360357 22 6 0 2.403123 -1.339573 2.362623 23 6 0 -5.719292 -0.887637 -1.100509 24 6 0 3.942755 -0.568977 0.499845 25 6 0 -2.662301 3.750478 -0.374504 26 6 0 5.123731 -0.629080 1.248056 27 6 0 4.000773 -0.101264 -0.816956 28 6 0 6.329846 -0.228295 0.701882 29 6 0 5.202484 0.301161 -1.373902 30 6 0 6.374306 0.240235 -0.615011 31 6 0 7.622249 0.655952 -1.185730 32 1 0 -1.536909 -2.014349 1.022435 33 1 0 -0.359600 1.030079 1.143002 34 1 0 -1.830295 0.414692 1.928984 35 1 0 -0.148688 -2.126430 -1.698771 36 1 0 -1.794590 -2.698518 -1.367358 37 1 0 -0.410367 -3.498503 -0.607894 38 1 0 -1.055022 1.212115 -1.357857 39 1 0 -2.820817 0.053038 -2.534424 40 1 0 -5.976132 -1.427361 0.974988 41 1 0 -5.224474 -0.319174 -3.103414 42 1 0 -3.498439 2.302302 2.294207 43 1 0 3.089266 -1.380418 3.194717 44 1 0 -2.688800 4.508217 -1.144548 45 1 0 5.108261 -0.998531 2.266809 46 1 0 3.087391 -0.056844 -1.396430 47 1 0 7.239422 -0.279230 1.288908 48 1 0 5.237979 0.663925 -2.394637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417481 0.000000 3 F 8.735694 4.677205 0.000000 4 O 4.623907 4.258239 6.295287 0.000000 5 N 5.099304 3.599490 6.180182 2.940301 0.000000 6 N 2.557119 5.302364 8.708737 3.123354 4.794795 7 N 5.967998 4.723351 6.518836 2.786877 1.353436 8 N 7.173850 4.960314 6.370187 4.795904 2.186479 9 N 9.346069 12.807400 15.782536 9.530150 11.046615 10 C 3.869295 2.879880 5.666231 1.408511 2.480370 11 C 2.834292 3.077866 6.358526 2.391914 3.841880 12 C 3.690882 2.944493 6.375037 2.407375 1.452379 13 C 5.021823 2.367145 4.131356 2.419989 2.912266 14 C 3.907877 4.089900 6.386871 2.813936 5.029525 15 C 1.747038 4.122784 7.828882 3.029317 4.309738 16 C 5.222596 1.354674 3.584979 3.732064 3.462108 17 C 6.261435 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228462 9.968432 4.402187 5.653408 19 C 6.520797 2.334647 2.342973 4.864077 4.498857 20 C 7.398279 4.104931 2.352436 4.137920 4.651518 21 C 5.973676 3.806128 6.089265 4.213106 1.340199 22 C 1.716439 5.984303 10.140363 5.146964 5.882978 23 C 7.482395 3.586292 1.341978 4.990851 4.980454 24 C 3.982001 7.607257 11.130018 5.192378 6.598452 25 C 7.103088 5.358711 6.590317 4.030716 2.090724 26 C 4.704288 8.694135 12.429100 6.560132 7.734505 27 C 4.972036 8.028672 11.072777 4.900747 6.654094 28 C 6.077263 9.966060 13.533549 7.478235 8.743808 29 C 6.288567 9.389273 12.294192 6.068325 7.800824 30 C 6.761108 10.281470 13.475477 7.269628 8.776223 31 C 8.190990 11.675579 14.740258 8.497030 10.013257 32 H 2.769560 2.323300 6.055478 3.302971 4.109185 33 H 3.307878 3.873643 7.430312 2.591605 2.073604 34 H 3.421668 2.289601 6.338426 3.353478 2.059810 35 H 4.373716 4.944157 6.947449 2.524712 5.193524 36 H 4.778755 3.913567 5.458870 3.100341 5.179618 37 H 3.806135 4.597457 7.070043 3.842744 5.940842 38 H 5.232136 4.595928 6.388151 0.976243 2.456186 39 H 6.478032 4.487078 4.492565 2.333285 3.859428 40 H 6.916140 2.572587 2.607652 5.834665 5.198119 41 H 8.356032 5.187761 2.591623 4.761094 5.448747 42 H 5.871190 3.439407 6.122890 4.886810 2.129362 43 H 2.452215 6.796221 11.098886 6.191216 6.709779 44 H 8.040901 6.359071 7.080976 4.627120 3.131972 45 H 4.434233 8.668505 12.661856 7.058914 7.991771 46 H 4.900545 7.409757 10.152777 3.966584 5.986880 47 H 6.776525 10.823494 14.525014 8.518320 9.655389 48 H 7.110702 9.865540 12.416077 6.217381 8.094007 6 7 8 9 10 6 N 0.000000 7 N 5.091104 0.000000 8 N 6.943937 2.249248 0.000000 9 N 7.608867 10.667344 12.631093 0.000000 10 C 3.221925 2.980872 4.500706 10.364743 0.000000 11 C 2.492925 4.460387 5.940396 10.043059 1.559592 12 C 3.561013 2.435277 3.608054 10.391181 1.545828 13 C 4.666330 3.413795 4.405521 11.811240 1.534891 14 C 3.026513 5.387666 7.027886 10.099292 2.552696 15 C 1.294373 4.905197 6.494145 8.864567 2.558478 16 C 5.506438 4.292001 4.672037 12.901735 2.568706 17 C 5.500312 3.695723 4.729626 12.215327 2.549987 18 C 1.380366 6.003914 7.746033 6.860265 4.438971 19 C 6.836776 5.210038 5.218878 14.201821 3.858688 20 C 6.832777 4.716159 5.267147 13.571434 3.841396 21 C 6.034413 2.196545 1.321286 12.220475 3.606525 22 C 2.310259 6.499732 7.947653 7.763659 4.817701 23 C 7.384756 5.360197 5.474115 14.481933 4.324253 24 C 2.458789 6.709664 8.583350 5.385937 5.545647 25 C 6.394127 1.319677 1.353617 11.693517 4.130883 26 C 3.742617 7.898453 9.660783 4.826412 6.834223 27 C 2.833882 6.489184 8.544361 4.828019 5.596221 28 C 4.876890 8.748240 10.576614 3.505721 7.929537 29 C 4.217167 7.495061 9.563851 3.506777 6.886731 30 C 5.069898 8.570803 10.535086 2.591270 7.955520 31 C 6.469613 9.701349 11.670317 1.157428 9.276428 32 H 3.324954 4.972410 6.095373 10.932456 2.140340 33 H 2.943002 2.741415 4.157402 9.412142 2.159262 34 H 4.036616 3.306757 3.916435 11.069146 2.190084 35 H 2.797776 5.294351 7.174482 9.316018 2.829232 36 H 4.062765 5.511798 6.988103 11.061830 2.770417 37 H 3.260710 6.392102 7.985269 10.147160 3.500217 38 H 3.783970 1.940627 4.073980 9.691619 1.941836 39 H 5.282374 3.550584 4.970857 11.523360 2.715781 40 H 7.563378 6.043106 5.768052 15.035107 4.718910 41 H 7.580680 5.294271 5.856880 13.992302 4.713364 42 H 6.379741 3.225871 2.149358 12.819344 4.014989 43 H 3.352576 7.361448 8.691591 7.730178 5.837371 44 H 7.104012 2.100444 2.149675 11.862861 4.965932 45 H 4.101937 8.321461 9.928210 5.627721 7.128787 46 H 2.453399 5.730509 7.872079 5.646261 4.809203 47 H 5.841969 9.704062 11.456492 3.487292 8.910245 48 H 4.845871 7.616683 9.747397 3.488952 7.208601 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904517 3.077199 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825873 4.481561 17 C 3.570614 3.639054 1.393805 3.635761 4.923978 18 C 3.676832 4.440470 5.910915 4.280966 2.220089 19 C 4.429688 4.394152 2.446938 4.845316 5.816619 20 C 4.740554 4.799802 2.435483 4.689442 6.171573 21 C 4.906260 2.534603 3.628658 6.128213 5.434295 22 C 3.915983 4.587302 6.197996 4.752703 2.437069 23 C 5.062495 5.077511 2.789383 5.183541 6.521021 24 C 4.943357 5.555352 7.045896 5.336035 3.586067 25 C 5.647310 3.482068 4.227181 6.576379 6.158369 26 C 6.168689 6.700465 8.340282 6.599774 4.727593 27 C 5.221017 5.785632 7.051775 5.389549 4.120838 28 C 7.358863 7.821043 9.440775 7.676098 5.973974 29 C 6.581536 7.050320 8.319523 6.659460 5.504700 30 C 7.539537 7.976955 9.435070 7.705167 6.302077 31 C 8.918548 9.301043 10.737499 9.016317 7.717572 32 H 1.092618 2.820459 2.629914 2.150229 2.108304 33 H 2.801475 1.090914 3.464447 4.148503 2.583263 34 H 2.761980 1.088466 2.830899 4.234244 3.117335 35 H 2.165059 4.180547 3.548286 1.089608 2.745075 36 H 2.173335 4.243958 2.709040 1.091597 3.443628 37 H 2.164290 4.701712 4.017146 1.092084 2.717124 38 H 3.225623 2.420313 2.734866 3.778452 3.760833 39 H 3.764698 3.876367 2.128195 3.649039 4.958608 40 H 5.137197 5.075627 3.422139 5.619747 6.451416 41 H 5.626341 5.709203 3.420811 5.397539 7.033212 42 H 5.096086 2.872842 3.941536 6.406562 5.613166 43 H 4.950037 5.467471 7.200227 5.791717 3.496165 44 H 6.496049 4.465614 5.023396 7.292469 6.999137 45 H 6.352848 6.887107 8.609797 6.898030 4.855230 46 H 4.568575 5.174344 6.202543 4.638860 3.713049 47 H 8.297406 8.728753 10.425954 8.646604 6.869735 48 H 7.043970 7.472192 8.564509 6.993463 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633057 6.826978 0.000000 19 C 1.381734 2.781346 7.990099 0.000000 20 C 2.750478 1.389601 8.157710 2.421299 0.000000 21 C 3.758095 4.310724 6.812283 4.515558 4.990902 22 C 6.652821 7.302864 1.365150 8.000018 8.562575 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907548 7.806811 1.474515 9.258150 9.173354 25 C 4.882519 4.336147 7.258632 5.549846 5.060487 26 C 9.118963 9.163338 2.508883 10.482205 10.525472 27 C 8.100497 7.582982 2.482650 9.404687 8.955344 28 C 10.311673 10.155813 3.777638 11.668598 11.532149 29 C 9.419443 8.749952 3.760813 10.707172 10.112926 30 C 10.450100 9.974546 4.269020 11.774561 11.348923 31 C 11.799227 11.195633 5.702845 13.109804 12.561119 32 H 2.730337 3.847395 4.308751 3.954215 4.807950 33 H 4.129572 4.489626 3.619943 5.458294 5.741313 34 H 2.886437 4.124120 4.769260 4.158715 5.113073 35 H 4.558242 3.852416 4.094877 5.580397 5.004155 36 H 3.371900 3.011341 5.346891 4.154569 3.853852 37 H 4.539830 4.635414 4.297727 5.500931 5.579138 38 H 4.019238 2.902830 4.940683 5.075031 4.221749 39 H 3.346577 1.082517 6.628941 3.863807 2.145902 40 H 2.150235 3.863638 8.634769 1.082349 3.406734 41 H 3.833451 2.163846 8.932699 3.394930 1.083091 42 H 3.696394 4.807737 7.076361 4.381835 5.368650 43 H 7.572327 8.342219 2.208862 8.907796 9.588272 44 H 5.767006 4.884363 7.970782 6.329747 5.514290 45 H 9.243715 9.554881 2.738304 10.607380 10.889563 46 H 7.335688 6.621410 2.669118 8.596826 7.983898 47 H 11.243921 11.186319 4.651801 12.608702 12.560762 48 H 9.755765 8.829172 4.627757 10.990585 10.160967 21 22 23 24 25 21 C 0.000000 22 C 6.877778 0.000000 23 C 5.057574 8.841445 0.000000 24 C 7.794936 2.536578 9.798868 0.000000 25 C 2.090439 7.684986 5.602178 7.940336 0.000000 26 C 8.856957 3.024693 11.097466 1.399334 9.079401 27 C 7.922898 3.767708 9.755944 1.398602 7.708971 28 C 9.882667 4.405923 12.201028 2.419729 9.891813 29 C 9.052160 4.948742 10.989684 2.419708 8.645890 30 C 9.974036 5.208876 12.155777 2.794668 9.697418 31 C 11.198678 6.619079 13.430810 4.228510 10.770615 32 H 4.946482 4.216074 4.823764 5.691126 6.037482 33 H 3.196434 3.838667 6.118601 4.634747 3.873736 34 H 2.646111 4.602969 5.098842 6.028113 4.138328 35 H 6.405441 4.860639 5.737957 4.898926 6.527632 36 H 6.158875 5.777567 4.330564 6.398321 6.582419 37 H 7.007864 4.626087 5.936663 5.362731 7.594301 38 H 3.697737 5.684352 5.121581 5.621487 3.161268 39 H 4.699168 7.294518 3.367809 7.439059 4.285026 40 H 5.021401 8.493830 2.159851 9.967291 6.293856 41 H 5.777370 9.439227 2.140006 9.853119 5.529354 42 H 1.080589 6.935155 5.160620 8.175288 3.149344 43 H 7.616451 1.079278 9.812364 2.940954 8.493878 44 H 3.134861 8.510263 6.188786 8.512311 1.080665 45 H 9.031791 2.728234 11.339622 2.159880 9.482155 46 H 7.297784 4.030397 8.850731 2.142379 6.971297 47 H 10.747584 5.066259 13.191199 3.402144 10.818947 48 H 9.357900 5.889138 11.141988 3.402306 8.719069 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806908 6.140780 8.073325 7.518206 8.387592 33 H 5.729813 4.912659 6.821054 6.148406 7.004281 34 H 7.064814 6.465891 8.276903 7.770580 8.591730 35 H 6.222881 4.700736 7.165016 5.885047 7.023182 36 H 7.680242 6.374551 8.740149 7.612959 8.713963 37 H 6.504182 5.571633 7.605278 6.821166 7.746612 38 H 6.953975 5.251533 7.800871 6.323486 7.529362 39 H 8.825434 7.036163 9.710173 8.110594 9.395184 40 H 11.131880 10.222926 12.367273 11.552771 12.563530 41 H 11.230168 9.506868 12.165149 10.587609 11.875891 42 H 9.166746 8.467269 10.273004 9.652235 10.496989 43 H 2.914282 4.308202 4.247702 5.307134 5.285076 44 H 9.651529 8.130499 10.352769 8.945629 10.031748 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323033 3.266364 0.000000 34 H 9.955413 2.609243 1.777474 0.000000 35 H 8.269965 3.056907 4.252494 4.737691 0.000000 36 H 9.998115 2.499119 4.718425 4.534229 1.773728 37 H 9.061806 2.475839 4.855539 4.874940 1.772307 38 H 8.696780 4.038326 2.602123 3.469907 3.476139 39 H 10.547043 4.309728 4.531629 4.586278 3.548052 40 H 13.925691 4.478114 6.132917 4.635864 6.449557 41 H 13.025616 5.787434 6.596933 6.114249 5.568015 42 H 11.768183 4.909020 3.577169 2.545420 6.839472 43 H 6.624428 5.149968 4.681315 5.387633 5.914990 44 H 11.007242 6.968970 4.770273 5.190431 7.125860 45 H 4.580118 6.836566 5.939335 7.089068 6.680830 46 H 4.595369 5.573767 4.417222 5.955196 3.853155 47 H 2.673004 8.950175 7.712374 9.118717 8.180620 48 H 2.673250 8.046654 6.631881 8.289531 6.106267 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979962 4.813309 0.000000 39 H 3.160102 4.704809 2.417809 0.000000 40 H 4.958601 6.145964 6.051968 4.946065 0.000000 41 H 4.520982 6.285807 4.772435 2.497970 4.292602 42 H 6.427936 7.183851 4.527291 5.369734 4.667942 43 H 6.811899 5.585121 6.679991 8.355055 9.333319 44 H 7.265418 8.341871 3.684972 4.668812 7.108451 45 H 7.984138 6.705895 7.484064 9.328875 11.167652 46 H 5.550948 4.970022 4.332589 6.017809 9.468335 47 H 9.722246 8.513569 8.833305 10.767390 13.269047 48 H 7.862465 7.240309 6.401351 8.083126 11.894710 41 42 43 44 45 41 H 0.000000 42 H 6.243849 0.000000 43 H 10.483843 7.600737 0.000000 44 H 5.794006 4.164927 9.321550 0.000000 45 H 11.664743 9.218000 2.254593 10.136853 0.000000 46 H 8.489387 7.909458 4.778125 7.366655 4.288358 47 H 13.215248 11.089481 4.697714 11.287646 2.452658 48 H 10.532415 10.049604 6.327495 8.898041 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747190 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4850530774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2842 2656. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000610 -0.000002755 -0.000001920 2 9 0.000000371 -0.000002008 -0.000000499 3 9 -0.000000308 0.000001176 0.000000291 4 8 -0.000000279 0.000001346 0.000000584 5 7 -0.000000058 -0.000000440 0.000002412 6 7 -0.000000013 -0.000000272 -0.000001355 7 7 -0.000000388 0.000000285 0.000003676 8 7 -0.000000334 -0.000000733 0.000005074 9 7 -0.000000452 0.000002034 -0.000000507 10 6 -0.000000148 0.000000050 0.000000200 11 6 0.000000129 -0.000000315 -0.000001423 12 6 0.000000098 -0.000001086 0.000001225 13 6 -0.000000122 0.000000329 0.000000228 14 6 -0.000000096 0.000000943 -0.000002431 15 6 0.000000194 -0.000000893 -0.000001502 16 6 0.000000392 -0.000000642 0.000000000 17 6 -0.000000257 0.000001726 0.000000614 18 6 0.000000445 -0.000000996 -0.000001432 19 6 0.000000021 -0.000000469 -0.000000044 20 6 -0.000000351 0.000002047 0.000000475 21 6 0.000000400 -0.000002018 0.000003663 22 6 0.000000470 -0.000002442 -0.000001803 23 6 -0.000000194 0.000000897 0.000000360 24 6 0.000000181 -0.000000408 -0.000001231 25 6 0.000000305 -0.000000043 0.000004203 26 6 0.000000126 -0.000001126 -0.000001610 27 6 -0.000000166 0.000000940 -0.000000731 28 6 0.000000101 -0.000000515 -0.000001292 29 6 -0.000000332 0.000001625 -0.000000721 30 6 -0.000000224 0.000000859 -0.000000892 31 6 0.000000014 0.000001654 -0.000000864 32 1 0.000000281 -0.000001171 -0.000001741 33 1 0.000000173 -0.000001274 0.000001260 34 1 0.000000388 -0.000002149 0.000000883 35 1 -0.000000257 0.000001769 -0.000002141 36 1 -0.000000149 0.000001364 -0.000002416 37 1 0.000000028 0.000000606 -0.000003559 38 1 -0.000000303 0.000001409 0.000001567 39 1 -0.000000541 0.000002571 0.000000702 40 1 0.000000246 -0.000001309 -0.000000229 41 1 -0.000000611 0.000003083 0.000000780 42 1 0.000000353 -0.000002554 0.000003219 43 1 0.000000682 -0.000003302 -0.000001993 44 1 -0.000000467 0.000001184 0.000005412 45 1 0.000000500 -0.000002156 -0.000001991 46 1 -0.000000281 0.000001539 -0.000000628 47 1 0.000000300 -0.000001041 -0.000001608 48 1 -0.000000479 0.000002683 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005412 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000091 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -4.41D-11 DEPred=-5.02D-11 R= 8.79D-01 Trust test= 8.79D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.87994499D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39131 0.60869 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 0.00000 -0.00000 2.49383 R13 2.49687 0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 -0.00000 2.90052 R19 2.89451 0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 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-0.00000 -3.14016 D97 3.14100 0.00000 -0.00000 0.00000 -0.00000 3.14100 D98 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00211 D99 -0.00176 0.00000 -0.00000 0.00000 0.00000 -0.00176 D100 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D101 -3.13575 0.00000 -0.00000 -0.00000 -0.00000 -3.13575 D102 0.01326 -0.00000 -0.00000 -0.00000 -0.00000 0.01325 D103 0.00513 0.00000 -0.00000 -0.00000 -0.00000 0.00513 D104 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12905 D105 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D106 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D107 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00406 D108 3.13929 -0.00000 0.00000 -0.00000 0.00000 3.13929 D109 -0.00278 -0.00000 0.00000 0.00000 0.00000 -0.00278 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 0.00000 -0.00000 0.00000 3.13150 D112 -0.00646 0.00000 0.00000 -0.00000 0.00000 -0.00646 D113 0.00066 -0.00000 -0.00000 0.00000 -0.00000 0.00066 D114 -3.13974 -0.00000 -0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 -0.00000 0.00000 -0.00000 3.14047 D116 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 0.00000 0.00000 -0.00000 0.00000 3.13728 D120 -0.00292 0.00000 0.00000 -0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.257701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747301 -1.743825 2.565057 2 9 0 -3.543917 -1.092402 1.743302 3 9 0 -7.012261 -1.094043 -1.394666 4 8 0 -0.864937 0.257848 -1.278698 5 7 0 -2.114348 2.041048 0.697292 6 7 0 1.541058 -1.028288 0.241953 7 7 0 -1.823956 2.732785 -0.429189 8 7 0 -3.466234 3.759420 0.714517 9 7 0 8.629821 0.991762 -1.645817 10 6 0 -1.554006 -0.222498 -0.148054 11 6 0 -0.891252 -1.574424 0.258618 12 6 0 -1.417111 0.803478 1.000083 13 6 0 -3.033842 -0.459022 -0.479766 14 6 0 -0.807062 -2.534079 -0.932225 15 6 0 0.474439 -1.399997 0.874060 16 6 0 -3.958614 -0.880212 0.471239 17 6 0 -3.520149 -0.263880 -1.771323 18 6 0 2.646801 -0.984811 1.067091 19 6 0 -5.295198 -1.101249 0.199438 20 6 0 -4.854830 -0.472592 -2.096984 21 6 0 -3.095992 2.667818 1.360368 22 6 0 2.403126 -1.339566 2.362623 23 6 0 -5.719287 -0.887637 -1.100521 24 6 0 3.942759 -0.568978 0.499842 25 6 0 -2.662318 3.750480 -0.374482 26 6 0 5.123730 -0.629046 1.248065 27 6 0 4.000784 -0.101306 -0.816974 28 6 0 6.329846 -0.228269 0.701887 29 6 0 5.202496 0.301111 -1.373922 30 6 0 6.374313 0.240219 -0.615020 31 6 0 7.622257 0.655928 -1.185743 32 1 0 -1.536905 -2.014346 1.022434 33 1 0 -0.359607 1.030084 1.143016 34 1 0 -1.830301 0.414688 1.928994 35 1 0 -0.148688 -2.126414 -1.698774 36 1 0 -1.794587 -2.698508 -1.367359 37 1 0 -0.410361 -3.498491 -0.607901 38 1 0 -1.055022 1.212130 -1.357841 39 1 0 -2.820810 0.053054 -2.534421 40 1 0 -5.976132 -1.427372 0.974972 41 1 0 -5.224462 -0.319162 -3.103422 42 1 0 -3.498470 2.302276 2.294211 43 1 0 3.089269 -1.380413 3.194716 44 1 0 -2.688816 4.508225 -1.144520 45 1 0 5.108255 -0.998462 2.266830 46 1 0 3.087406 -0.056911 -1.396456 47 1 0 7.239418 -0.279177 1.288922 48 1 0 5.237996 0.663843 -2.394669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417486 0.000000 3 F 8.735698 4.677205 0.000000 4 O 4.623901 4.258238 6.295287 0.000000 5 N 5.099298 3.599488 6.180180 2.940301 0.000000 6 N 2.557119 5.302370 8.708737 3.123354 4.794805 7 N 5.967990 4.723351 6.518839 2.786880 1.353436 8 N 7.173847 4.960303 6.370169 4.795900 2.186479 9 N 9.346071 12.807411 15.782534 9.530155 11.046644 10 C 3.869292 2.879880 5.666231 1.408511 2.480370 11 C 2.834292 3.077866 6.358526 2.391914 3.841879 12 C 3.690876 2.944493 6.375038 2.407375 1.452379 13 C 5.021823 2.367145 4.131357 2.419988 2.912265 14 C 3.907880 4.089896 6.386865 2.813938 5.029524 15 C 1.747039 4.122789 7.828882 3.029315 4.309740 16 C 5.222599 1.354674 3.584980 3.732063 3.462106 17 C 6.261434 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228470 9.968433 4.402185 5.653417 19 C 6.520802 2.334647 2.342973 4.864077 4.498855 20 C 7.398279 4.104930 2.352436 4.137920 4.651517 21 C 5.973673 3.806117 6.089250 4.213102 1.340199 22 C 1.716439 5.984311 10.140365 5.146959 5.882980 23 C 7.482398 3.586292 1.341978 4.990850 4.980453 24 C 3.982001 7.607266 11.130019 5.192378 6.598468 25 C 7.103082 5.358706 6.590310 4.030715 2.090724 26 C 4.704288 8.694139 12.429099 6.560125 7.734502 27 C 4.972037 8.028686 11.072778 4.900758 6.654136 28 C 6.077263 9.966067 13.533548 7.478231 8.743812 29 C 6.288568 9.389287 12.294192 6.068335 7.800867 30 C 6.761108 10.281481 13.475476 7.269630 8.776248 31 C 8.190992 11.675591 14.740257 8.497034 10.013285 32 H 2.769560 2.323301 6.055481 3.302971 4.109182 33 H 3.307872 3.873644 7.430312 2.591604 2.073604 34 H 3.421664 2.289603 6.338429 3.353478 2.059810 35 H 4.373720 4.944153 6.947439 2.524714 5.193525 36 H 4.778757 3.913559 5.458862 3.100347 5.179617 37 H 3.806140 4.597456 7.070039 3.842745 5.940842 38 H 5.232129 4.595928 6.388151 0.976243 2.456186 39 H 6.478030 4.487078 4.492565 2.333284 3.859428 40 H 6.916145 2.572587 2.607653 5.834664 5.198117 41 H 8.356032 5.187761 2.591623 4.761094 5.448746 42 H 5.871189 3.439391 6.122869 4.886805 2.129362 43 H 2.452214 6.796228 11.098889 6.191211 6.709781 44 H 8.040894 6.359067 7.080970 4.627120 3.131971 45 H 4.434234 8.668506 12.661856 7.058903 7.991750 46 H 4.900546 7.409775 10.152779 3.966606 5.986941 47 H 6.776525 10.823498 14.525012 8.518312 9.655382 48 H 7.110703 9.865557 12.416077 6.217397 8.094066 6 7 8 9 10 6 N 0.000000 7 N 5.091111 0.000000 8 N 6.943949 2.249249 0.000000 9 N 7.608866 10.667371 12.631139 0.000000 10 C 3.221928 2.980874 4.500701 10.364751 0.000000 11 C 2.492925 4.460388 5.940392 10.043059 1.559592 12 C 3.561023 2.435276 3.608053 10.391202 1.545828 13 C 4.666332 3.413798 4.405510 11.811245 1.534891 14 C 3.026511 5.387669 7.027879 10.099284 2.552696 15 C 1.294373 4.905198 6.494147 8.864567 2.558478 16 C 5.506441 4.292002 4.672023 12.901741 2.568706 17 C 5.500310 3.695727 4.729614 12.215325 2.549987 18 C 1.380366 6.003919 7.746046 6.860265 4.438973 19 C 6.836778 5.210040 5.218861 14.201825 3.858688 20 C 6.832775 4.716163 5.267131 13.571430 3.841395 21 C 6.034425 2.196545 1.321286 12.220516 3.606519 22 C 2.310259 6.499729 7.947660 7.763660 4.817700 23 C 7.384756 5.360200 5.474098 14.481933 4.324253 24 C 2.458789 6.709675 8.583373 5.385937 5.545651 25 C 6.394136 1.319677 1.353617 11.693555 4.130881 26 C 3.742618 7.898444 9.660786 4.826412 6.834221 27 C 2.833880 6.489225 8.544415 4.828019 5.596234 28 C 4.876891 8.748238 10.576626 3.505721 7.929537 29 C 4.217165 7.495104 9.563909 3.506777 6.886744 30 C 5.069898 8.570825 10.535123 2.591270 7.955527 31 C 6.469613 9.701374 11.670360 1.157428 9.276435 32 H 3.324954 4.972410 6.095367 10.932455 2.140340 33 H 2.943015 2.741412 4.157405 9.412167 2.159262 34 H 4.036626 3.306757 3.916434 11.069167 2.190085 35 H 2.797775 5.294354 7.174477 9.316010 2.829231 36 H 4.062764 5.511804 6.988093 11.061823 2.770418 37 H 3.260704 6.392104 7.985263 10.147144 3.500217 38 H 3.783972 1.940630 4.073978 9.691630 1.941836 39 H 5.282371 3.550589 4.970847 11.523356 2.715781 40 H 7.563381 6.043107 5.768035 15.035113 4.718909 41 H 7.580677 5.294275 5.856864 13.992295 4.713363 42 H 6.379754 3.225871 2.149358 12.819388 4.014982 43 H 3.352576 7.361445 8.691599 7.730181 5.837370 44 H 7.104021 2.100444 2.149675 11.862899 4.965931 45 H 4.101940 8.321435 9.928191 5.627720 7.128781 46 H 2.453395 5.730575 7.872153 5.646261 4.809224 47 H 5.841970 9.704048 11.456491 3.487292 8.910242 48 H 4.845868 7.616745 9.747475 3.488952 7.208618 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077196 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391766 3.825869 4.481563 17 C 3.570614 3.639054 1.393805 3.635758 4.923977 18 C 3.676832 4.440478 5.910916 4.280965 2.220089 19 C 4.429688 4.394153 2.446938 4.845311 5.816621 20 C 4.740554 4.799802 2.435483 4.689437 6.171572 21 C 4.906256 2.534603 3.628647 6.128206 5.434298 22 C 3.915983 4.587304 6.197996 4.752703 2.437069 23 C 5.062495 5.077512 2.789383 5.183536 6.521022 24 C 4.943357 5.555365 7.045899 5.336032 3.586067 25 C 5.647308 3.482068 4.227176 6.576377 6.158369 26 C 6.168691 6.700463 8.340281 6.599780 4.727594 27 C 5.221015 5.785664 7.051782 5.389531 4.120837 28 C 7.358864 7.821046 9.440774 7.676102 5.973975 29 C 6.581534 7.050352 8.319530 6.659443 5.504699 30 C 7.539536 7.976973 9.435074 7.705160 6.302077 31 C 8.918548 9.301063 10.737503 9.016310 7.717572 32 H 1.092618 2.820457 2.629916 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148506 2.583266 34 H 2.761980 1.088466 2.830901 4.234244 3.117338 35 H 2.165059 4.180549 3.548281 1.089608 2.745076 36 H 2.173335 4.243958 2.709036 1.091597 3.443628 37 H 2.164290 4.701712 4.017145 1.092084 2.717123 38 H 3.225623 2.420313 2.734866 3.778455 3.760830 39 H 3.764697 3.876368 2.128195 3.649037 4.958605 40 H 5.137197 5.075628 3.422139 5.619741 6.451419 41 H 5.626340 5.709203 3.420811 5.397535 7.033210 42 H 5.096079 2.872842 3.941522 6.406551 5.613169 43 H 4.950037 5.467472 7.200228 5.791717 3.496165 44 H 6.496048 4.465614 5.023393 7.292469 6.999138 45 H 6.352853 6.887092 8.609793 6.898047 4.855233 46 H 4.568570 5.174393 6.202555 4.638831 3.713046 47 H 8.297408 8.728748 10.425952 8.646613 6.869736 48 H 7.043966 7.472235 8.564519 6.993438 6.134778 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633061 6.826977 0.000000 19 C 1.381734 2.781346 7.990102 0.000000 20 C 2.750477 1.389601 8.157709 2.421299 0.000000 21 C 3.758082 4.310713 6.812297 4.515543 4.990889 22 C 6.652825 7.302862 1.365150 8.000023 8.562574 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907553 7.806810 1.474515 9.258154 9.173352 25 C 4.882513 4.336142 7.258640 5.549839 5.060481 26 C 9.118965 9.163334 2.508883 10.482207 10.525469 27 C 8.100507 7.582984 2.482650 9.404694 8.955344 28 C 10.311676 10.155809 3.777638 11.668600 11.532145 29 C 9.419452 8.749953 3.760813 10.707178 10.112925 30 C 10.450106 9.974544 4.269021 11.774565 11.348920 31 C 11.799233 11.195632 5.702845 13.109808 12.561116 32 H 2.730339 3.847397 4.308751 3.954218 4.807952 33 H 4.129572 4.489626 3.619953 5.458294 5.741313 34 H 2.886439 4.124122 4.769268 4.158718 5.113076 35 H 4.558236 3.852408 4.094878 5.580389 5.004146 36 H 3.371893 3.011340 5.346890 4.154561 3.853848 37 H 4.539828 4.635412 4.297723 5.500928 5.579135 38 H 4.019238 2.902830 4.940683 5.075030 4.221749 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634774 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696375 4.807722 7.076378 4.381813 5.368632 43 H 7.572331 8.342218 2.208862 8.907801 9.588272 44 H 5.767001 4.884360 7.970789 6.329742 5.514285 45 H 9.243714 9.554876 2.738305 10.607381 10.889559 46 H 7.335701 6.621416 2.669118 8.596835 7.983900 47 H 11.243921 11.186313 4.651801 12.608702 12.560757 48 H 9.755777 8.829176 4.627757 10.990593 10.160967 21 22 23 24 25 21 C 0.000000 22 C 6.877786 0.000000 23 C 5.057559 8.841447 0.000000 24 C 7.794958 2.536578 9.798869 0.000000 25 C 2.090439 7.684988 5.602171 7.940353 0.000000 26 C 8.856961 3.024692 11.097465 1.399334 9.079396 27 C 7.922947 3.767710 9.755946 1.398602 7.709019 28 C 9.882680 4.405923 12.201026 2.419729 9.891816 29 C 9.052213 4.948744 10.989686 2.419708 8.645942 30 C 9.974070 5.208878 12.155777 2.794668 9.697448 31 C 11.198717 6.619081 13.430810 4.228510 10.770649 32 H 4.946474 4.216074 4.823767 5.691126 6.037479 33 H 3.196438 3.838669 6.118601 4.634763 3.873736 34 H 2.646111 4.602972 5.098845 6.028126 4.138328 35 H 6.405436 4.860641 5.737948 4.898924 6.527631 36 H 6.158864 5.777568 4.330557 6.398319 6.582417 37 H 7.007858 4.626087 5.936660 5.362723 7.594299 38 H 3.697735 5.684347 5.121581 5.621491 3.161268 39 H 4.699159 7.294514 3.367809 7.439055 4.285023 40 H 5.021385 8.493836 2.159851 9.967296 6.293849 41 H 5.777357 9.439226 2.140006 9.853115 5.529348 42 H 1.080589 6.935166 5.160599 8.175313 3.149344 43 H 7.616461 1.079278 9.812367 2.940955 8.493880 44 H 3.134861 8.510264 6.188781 8.512327 1.080665 45 H 9.031775 2.728232 11.339621 2.159880 9.482130 46 H 7.297852 4.030399 8.850735 2.142379 6.971369 47 H 10.747585 5.066259 13.191197 3.402145 10.818937 48 H 9.357969 5.889140 11.141991 3.402306 8.719143 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806910 6.140777 8.073326 7.518204 8.387591 33 H 5.729811 4.912700 6.821059 6.148445 7.004303 34 H 7.064814 6.465922 8.276907 7.770611 8.591748 35 H 6.222890 4.700718 7.165021 5.885030 7.023177 36 H 7.680249 6.374536 8.740153 7.612945 8.713958 37 H 6.504189 5.571604 7.605280 6.821138 7.746599 38 H 6.953967 5.251555 7.800867 6.323508 7.529371 39 H 8.825427 7.036163 9.710167 8.110593 9.395180 40 H 11.131884 10.222934 12.367277 11.552778 12.563536 41 H 11.230162 9.506865 12.165142 10.587605 11.875885 42 H 9.166755 8.467319 10.273021 9.652288 10.497026 43 H 2.914281 4.308205 4.247702 5.307138 5.285078 44 H 9.651522 8.130548 10.352771 8.945683 10.031778 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323057 3.266362 0.000000 34 H 9.955433 2.609241 1.777474 0.000000 35 H 8.269959 3.056907 4.252498 4.737692 0.000000 36 H 9.998109 2.499119 4.718427 4.534227 1.773728 37 H 9.061791 2.475840 4.855541 4.874940 1.772307 38 H 8.696790 4.038326 2.602121 3.469907 3.476141 39 H 10.547039 4.309731 4.531628 4.586279 3.548045 40 H 13.925697 4.478117 6.132917 4.635866 6.449549 41 H 13.025610 5.787436 6.596932 6.114252 5.568006 42 H 11.768225 4.909010 3.577175 2.545419 6.839464 43 H 6.624431 5.149968 4.681316 5.387636 5.914992 44 H 11.007276 6.968968 4.770272 5.190431 7.125860 45 H 4.580117 6.836570 5.939316 7.089054 6.680849 46 H 4.595369 5.573763 4.417282 5.955239 3.853121 47 H 2.673005 8.950177 7.712369 9.118714 8.180630 48 H 2.673250 8.046650 6.631932 8.289570 6.106240 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979968 4.813310 0.000000 39 H 3.160105 4.704808 2.417809 0.000000 40 H 4.958591 6.145961 6.051967 4.946065 0.000000 41 H 4.520979 6.285804 4.772435 2.497970 4.292602 42 H 6.427921 7.183842 4.527288 5.369722 4.667920 43 H 6.811898 5.585120 6.679987 8.355051 9.333326 44 H 7.265418 8.341871 3.684973 4.668810 7.108445 45 H 7.984154 6.705919 7.484047 9.328868 11.167654 46 H 5.550922 4.969976 4.332629 6.017813 9.468345 47 H 9.722255 8.513579 8.833294 10.767381 13.269049 48 H 7.862442 7.240269 6.401384 8.083127 11.894719 41 42 43 44 45 41 H 0.000000 42 H 6.243832 0.000000 43 H 10.483842 7.600751 0.000000 44 H 5.794002 4.164927 9.321551 0.000000 45 H 11.664738 9.217990 2.254587 10.136826 0.000000 46 H 8.489386 7.909523 4.778129 7.366728 4.288358 47 H 13.215241 11.089487 4.697713 11.287634 2.452658 48 H 10.532411 10.049672 6.327499 8.898118 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747193 0.0627364 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4848301779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 970. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 3456 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3088 1983. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000578 -0.000002763 -0.000001987 2 9 0.000000433 -0.000002011 -0.000000313 3 9 -0.000000244 0.000001177 0.000000323 4 8 -0.000000239 0.000001345 0.000000519 5 7 -0.000000045 -0.000001033 0.000002758 6 7 0.000000215 -0.000000202 -0.000001302 7 7 -0.000000076 0.000000319 0.000003366 8 7 0.000000113 -0.000000897 0.000004655 9 7 -0.000000389 0.000002080 -0.000000552 10 6 -0.000000001 0.000000090 0.000000158 11 6 0.000000087 -0.000000249 -0.000001394 12 6 0.000000152 -0.000001088 0.000001159 13 6 -0.000000137 0.000000377 0.000000222 14 6 -0.000000055 0.000000912 -0.000002474 15 6 0.000000197 -0.000000971 -0.000001389 16 6 0.000000030 -0.000000679 -0.000000148 17 6 -0.000000339 0.000001739 0.000000542 18 6 0.000000130 -0.000001136 -0.000001503 19 6 0.000000159 -0.000000434 0.000000024 20 6 -0.000000432 0.000002003 0.000000563 21 6 0.000000315 -0.000001596 0.000003490 22 6 0.000000543 -0.000002367 -0.000001785 23 6 -0.000000139 0.000000936 0.000000241 24 6 0.000000106 -0.000000388 -0.000001347 25 6 -0.000000514 0.000000441 0.000004717 26 6 0.000000348 -0.000001162 -0.000001599 27 6 -0.000000172 0.000001055 -0.000000820 28 6 0.000000151 -0.000000561 -0.000001366 29 6 -0.000000324 0.000001670 -0.000000599 30 6 -0.000000177 0.000000884 -0.000000905 31 6 -0.000000184 0.000001561 -0.000000761 32 1 0.000000288 -0.000001185 -0.000001741 33 1 0.000000179 -0.000001246 0.000001287 34 1 0.000000354 -0.000002201 0.000000909 35 1 -0.000000256 0.000001787 -0.000002129 36 1 -0.000000161 0.000001358 -0.000002426 37 1 0.000000019 0.000000606 -0.000003543 38 1 -0.000000287 0.000001352 0.000001614 39 1 -0.000000505 0.000002550 0.000000720 40 1 0.000000246 -0.000001300 -0.000000253 41 1 -0.000000605 0.000003069 0.000000794 42 1 0.000000334 -0.000002610 0.000003258 43 1 0.000000697 -0.000003278 -0.000001991 44 1 -0.000000378 0.000001055 0.000005429 45 1 0.000000477 -0.000002266 -0.000001972 46 1 -0.000000260 0.000001611 -0.000000551 47 1 0.000000264 -0.000001125 -0.000001661 48 1 -0.000000497 0.000002770 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005429 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000044 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -9.09D-13 DEPred=-4.26D-11 R= 2.14D-02 Trust test= 2.14D-02 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-4.61454968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64926 0.35074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 0.00000 3.24360 R3 2.55996 0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 0.00000 2.06282 R28 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 0.00000 2.57976 R33 2.78643 0.00000 -0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 -0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 -0.00000 0.00000 2.03954 R40 2.64436 0.00000 -0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 -0.00000 0.00000 0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 0.00000 -0.00000 0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 -0.00000 0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 -0.00000 -0.00000 0.00000 -0.00000 1.95759 A7 1.79603 0.00000 -0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 -0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 -0.00000 -0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 -0.00000 -0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 -0.00000 -0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 -0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 0.00000 -0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94247 0.00000 -0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 -0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 -0.00000 0.00000 -0.00000 1.92384 A31 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 -0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A35 1.89018 -0.00000 0.00000 -0.00000 0.00000 1.89018 A36 1.98286 -0.00000 0.00000 -0.00000 0.00000 1.98286 A37 2.11027 0.00000 0.00000 -0.00000 0.00000 2.11027 A38 2.18972 -0.00000 -0.00000 0.00000 -0.00000 2.18972 A39 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 0.00000 -0.00000 0.00000 -0.00000 2.16126 A42 2.13087 -0.00000 0.00000 -0.00000 0.00000 2.13087 A43 2.05873 -0.00000 -0.00000 0.00000 -0.00000 2.05873 A44 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A46 2.07484 -0.00000 0.00000 -0.00000 0.00000 2.07484 A47 2.20837 -0.00000 -0.00000 0.00000 -0.00000 2.20837 A48 2.04485 -0.00000 0.00000 -0.00000 0.00000 2.04485 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 -0.00000 -0.00000 0.00000 -0.00000 2.12558 A51 2.06758 -0.00000 -0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A54 1.92813 0.00000 0.00000 -0.00000 0.00000 1.92813 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0.00000 0.00000 0.00000 2.07450 A74 2.10033 0.00000 0.00000 -0.00000 0.00000 2.10033 A75 2.09045 -0.00000 -0.00000 -0.00000 -0.00000 2.09045 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09339 -0.00000 -0.00000 -0.00000 -0.00000 2.09339 A78 2.09070 0.00000 0.00000 -0.00000 -0.00000 2.09070 A79 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A80 2.09274 -0.00000 -0.00000 -0.00000 -0.00000 2.09274 A81 2.09363 0.00000 0.00000 -0.00000 0.00000 2.09363 A82 2.09396 0.00000 -0.00000 0.00000 -0.00000 2.09396 A83 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A84 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D1 0.00652 -0.00000 -0.00000 0.00000 0.00000 0.00652 D2 3.12155 -0.00000 0.00000 0.00000 0.00000 3.12155 D3 -0.00447 0.00000 -0.00000 -0.00000 -0.00000 -0.00447 D4 3.13166 -0.00000 -0.00000 -0.00000 -0.00000 3.13166 D5 -2.81277 -0.00000 0.00000 0.00000 0.00000 -2.81277 D6 -0.73142 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 3.14047 D116 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13728 -0.00000 -0.00000 0.00000 -0.00000 3.13728 D120 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.239028D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747299 -1.743829 2.565056 2 9 0 -3.543914 -1.092403 1.743303 3 9 0 -7.012265 -1.094043 -1.394656 4 8 0 -0.864939 0.257841 -1.278704 5 7 0 -2.114344 2.041048 0.697285 6 7 0 1.541056 -1.028290 0.241952 7 7 0 -1.823954 2.732779 -0.429200 8 7 0 -3.466216 3.759429 0.714514 9 7 0 8.629818 0.991776 -1.645809 10 6 0 -1.554007 -0.222501 -0.148058 11 6 0 -0.891254 -1.574427 0.258616 12 6 0 -1.417109 0.803476 1.000078 13 6 0 -3.033844 -0.459024 -0.479766 14 6 0 -0.807063 -2.534084 -0.932226 15 6 0 0.474438 -1.400001 0.874058 16 6 0 -3.958614 -0.880213 0.471241 17 6 0 -3.520154 -0.263883 -1.771322 18 6 0 2.646799 -0.984813 1.067091 19 6 0 -5.295199 -1.101249 0.199444 20 6 0 -4.854836 -0.472595 -2.096980 21 6 0 -3.095978 2.667826 1.360366 22 6 0 2.403123 -1.339568 2.362623 23 6 0 -5.719290 -0.887638 -1.100515 24 6 0 3.942757 -0.568977 0.499844 25 6 0 -2.662308 3.750480 -0.374490 26 6 0 5.123728 -0.629056 1.248063 27 6 0 4.000780 -0.101292 -0.816968 28 6 0 6.329845 -0.228276 0.701887 29 6 0 5.202491 0.301128 -1.373915 30 6 0 6.374310 0.240225 -0.615015 31 6 0 7.622254 0.655938 -1.185736 32 1 0 -1.536907 -2.014348 1.022433 33 1 0 -0.359605 1.030080 1.143010 34 1 0 -1.830300 0.414688 1.928988 35 1 0 -0.148688 -2.126420 -1.698775 36 1 0 -1.794588 -2.698513 -1.367361 37 1 0 -0.410363 -3.498496 -0.607901 38 1 0 -1.055022 1.212124 -1.357848 39 1 0 -2.820815 0.053050 -2.534423 40 1 0 -5.976131 -1.427371 0.974979 41 1 0 -5.224470 -0.319165 -3.103417 42 1 0 -3.498451 2.302291 2.294213 43 1 0 3.089266 -1.380413 3.194717 44 1 0 -2.688807 4.508222 -1.144531 45 1 0 5.108255 -0.998483 2.266825 46 1 0 3.087401 -0.056890 -1.396447 47 1 0 7.239417 -0.279192 1.288920 48 1 0 5.237991 0.663870 -2.394658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417481 0.000000 3 F 8.735695 4.677205 0.000000 4 O 4.623903 4.258238 6.295288 0.000000 5 N 5.099300 3.599491 6.180181 2.940301 0.000000 6 N 2.557119 5.302366 8.708738 3.123354 4.794800 7 N 5.967992 4.723351 6.518838 2.786877 1.353436 8 N 7.173846 4.960314 6.370184 4.795902 2.186479 9 N 9.346070 12.807405 15.782537 9.530154 11.046632 10 C 3.869293 2.879879 5.666231 1.408511 2.480370 11 C 2.834292 3.077864 6.358526 2.391914 3.841879 12 C 3.690878 2.944493 6.375037 2.407375 1.452379 13 C 5.021823 2.367145 4.131357 2.419989 2.912265 14 C 3.907879 4.089896 6.386868 2.813937 5.029524 15 C 1.747038 4.122784 7.828882 3.029316 4.309739 16 C 5.222596 1.354674 3.584980 3.732064 3.462108 17 C 6.261434 3.611038 3.609139 2.750461 3.658282 18 C 2.535371 6.228464 9.968432 4.402186 5.653412 19 C 6.520798 2.334647 2.342973 4.864077 4.498857 20 C 7.398279 4.104930 2.352436 4.137921 4.651517 21 C 5.973672 3.806128 6.089262 4.213105 1.340199 22 C 1.716439 5.984304 10.140363 5.146961 5.882977 23 C 7.482395 3.586292 1.341979 4.990851 4.980454 24 C 3.982001 7.607260 11.130019 5.192379 6.598460 25 C 7.103083 5.358712 6.590316 4.030715 2.090724 26 C 4.704288 8.694134 12.429099 6.560127 7.734500 27 C 4.972037 8.028679 11.072779 4.900754 6.654120 28 C 6.077263 9.966061 13.533549 7.478233 8.743808 29 C 6.288568 9.389280 12.294194 6.068332 7.800850 30 C 6.761108 10.281475 13.475478 7.269630 8.776237 31 C 8.190991 11.675584 14.740259 8.497033 10.013273 32 H 2.769560 2.323298 6.055479 3.302971 4.109184 33 H 3.307872 3.873642 7.430312 2.591605 2.073604 34 H 3.421666 2.289601 6.338426 3.353478 2.059810 35 H 4.373719 4.944153 6.947444 2.524714 5.193524 36 H 4.778756 3.913561 5.458866 3.100345 5.179618 37 H 3.806138 4.597454 7.070041 3.842745 5.940842 38 H 5.232131 4.595929 6.388153 0.976243 2.456186 39 H 6.478031 4.487078 4.492565 2.333286 3.859426 40 H 6.916140 2.572587 2.607653 5.834665 5.198119 41 H 8.356032 5.187761 2.591623 4.761095 5.448745 42 H 5.871187 3.439406 6.122885 4.886809 2.129362 43 H 2.452215 6.796222 11.098886 6.191212 6.709777 44 H 8.040896 6.359072 7.080976 4.627120 3.131971 45 H 4.434233 8.668502 12.661855 7.058907 7.991754 46 H 4.900546 7.409767 10.152780 3.966599 5.986919 47 H 6.776525 10.823493 14.525013 8.518315 9.655381 48 H 7.110703 9.865549 12.416079 6.217392 8.094044 6 7 8 9 10 6 N 0.000000 7 N 5.091108 0.000000 8 N 6.943943 2.249248 0.000000 9 N 7.608867 10.667360 12.631115 0.000000 10 C 3.221928 2.980872 4.500705 10.364748 0.000000 11 C 2.492925 4.460387 5.940395 10.043059 1.559592 12 C 3.561019 2.435276 3.608054 10.391194 1.545828 13 C 4.666331 3.413795 4.405519 11.811244 1.534891 14 C 3.026512 5.387666 7.027884 10.099288 2.552696 15 C 1.294373 4.905197 6.494145 8.864567 2.558478 16 C 5.506439 4.292002 4.672035 12.901738 2.568706 17 C 5.500312 3.695723 4.729623 12.215328 2.549987 18 C 1.380366 6.003916 7.746037 6.860265 4.438972 19 C 6.836776 5.210039 5.218876 14.201824 3.858688 20 C 6.832777 4.716159 5.267143 13.571434 3.841395 21 C 6.034419 2.196545 1.321286 12.220496 3.606524 22 C 2.310259 6.499728 7.947652 7.763660 4.817700 23 C 7.384756 5.360198 5.474112 14.481935 4.324253 24 C 2.458789 6.709670 8.583360 5.385937 5.545650 25 C 6.394132 1.319677 1.353617 11.693537 4.130882 26 C 3.742618 7.898445 9.660778 4.826412 6.834222 27 C 2.833880 6.489210 8.544392 4.828019 5.596229 28 C 4.876891 8.748236 10.576614 3.505721 7.929537 29 C 4.217166 7.495088 9.563884 3.506777 6.886739 30 C 5.069898 8.570816 10.535103 2.591270 7.955524 31 C 6.469613 9.701364 11.670338 1.157428 9.276432 32 H 3.324954 4.972409 6.095372 10.932456 2.140340 33 H 2.943010 2.741414 4.157402 9.412157 2.159262 34 H 4.036622 3.306757 3.916435 11.069159 2.190084 35 H 2.797775 5.294351 7.174481 9.316014 2.829232 36 H 4.062764 5.511800 6.988101 11.061826 2.770417 37 H 3.260706 6.392102 7.985268 10.147151 3.500217 38 H 3.783972 1.940627 4.073979 9.691626 1.941836 39 H 5.282374 3.550584 4.970853 11.523361 2.715782 40 H 7.563378 6.043107 5.768051 15.035110 4.718909 41 H 7.580680 5.294272 5.856875 13.992301 4.713364 42 H 6.379747 3.225871 2.149358 12.819366 4.014988 43 H 3.352576 7.361444 8.691590 7.730180 5.837370 44 H 7.104016 2.100444 2.149676 11.862881 4.965932 45 H 4.101939 8.321442 9.928190 5.627721 7.128782 46 H 2.453396 5.730552 7.872125 5.646261 4.809217 47 H 5.841970 9.704051 11.456482 3.487292 8.910243 48 H 4.845869 7.616723 9.747444 3.488952 7.208613 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904517 3.077198 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825870 4.481561 17 C 3.570615 3.639053 1.393805 3.635761 4.923978 18 C 3.676832 4.440474 5.910915 4.280966 2.220089 19 C 4.429687 4.394152 2.446938 4.845313 5.816619 20 C 4.740554 4.799801 2.435483 4.689441 6.171573 21 C 4.906259 2.534603 3.628656 6.128212 5.434296 22 C 3.915983 4.587302 6.197995 4.752704 2.437069 23 C 5.062494 5.077511 2.789383 5.183539 6.521021 24 C 4.943357 5.555359 7.045898 5.336034 3.586067 25 C 5.647309 3.482068 4.227180 6.576378 6.158368 26 C 6.168691 6.700462 8.340281 6.599779 4.727594 27 C 5.221015 5.785652 7.051780 5.389537 4.120838 28 C 7.358864 7.821043 9.440774 7.676101 5.973975 29 C 6.581534 7.050340 8.319528 6.659449 5.504699 30 C 7.539537 7.976966 9.435073 7.705163 6.302077 31 C 8.918548 9.301055 10.737502 9.016313 7.717572 32 H 1.092618 2.820458 2.629915 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148504 2.583264 34 H 2.761980 1.088466 2.830899 4.234243 3.117337 35 H 2.165059 4.180548 3.548283 1.089608 2.745076 36 H 2.173335 4.243958 2.709038 1.091597 3.443628 37 H 2.164290 4.701712 4.017146 1.092084 2.717123 38 H 3.225623 2.420313 2.734867 3.778454 3.760831 39 H 3.764699 3.876367 2.128195 3.649040 4.958608 40 H 5.137195 5.075627 3.422139 5.619743 6.451416 41 H 5.626342 5.709203 3.420811 5.397539 7.033212 42 H 5.096084 2.872842 3.941533 6.406559 5.613167 43 H 4.950037 5.467470 7.200226 5.791718 3.496165 44 H 6.496048 4.465614 5.023395 7.292469 6.999137 45 H 6.352851 6.887095 8.609794 6.898042 4.855232 46 H 4.568572 5.174376 6.202552 4.638841 3.713047 47 H 8.297408 8.728748 10.425952 8.646611 6.869736 48 H 7.043968 7.472220 8.564517 6.993447 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633058 6.826978 0.000000 19 C 1.381734 2.781346 7.990100 0.000000 20 C 2.750477 1.389601 8.157710 2.421299 0.000000 21 C 3.758093 4.310721 6.812288 4.515555 4.990899 22 C 6.652821 7.302863 1.365150 8.000019 8.562574 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907550 7.806812 1.474515 9.258152 9.173354 25 C 4.882519 4.336145 7.258634 5.549846 5.060485 26 C 9.118962 9.163336 2.508883 10.482205 10.525471 27 C 8.100503 7.582985 2.482649 9.404691 8.955346 28 C 10.311673 10.155811 3.777638 11.668598 11.532148 29 C 9.419449 8.749955 3.760813 10.707176 10.112928 30 C 10.450103 9.974547 4.269021 11.774563 11.348923 31 C 11.799230 11.195634 5.702845 13.109806 12.561120 32 H 2.730337 3.847397 4.308751 3.954215 4.807951 33 H 4.129571 4.489626 3.619947 5.458293 5.741313 34 H 2.886436 4.124119 4.769265 4.158715 5.113073 35 H 4.558238 3.852414 4.094878 5.580393 5.004152 36 H 3.371896 3.011343 5.346891 4.154564 3.853852 37 H 4.539828 4.635415 4.297725 5.500929 5.579138 38 H 4.019239 2.902831 4.940682 5.075032 4.221750 39 H 3.346577 1.082517 6.628941 3.863807 2.145902 40 H 2.150235 3.863638 8.634770 1.082349 3.406734 41 H 3.833451 2.163846 8.932698 3.394930 1.083091 42 H 3.696391 4.807733 7.076368 4.381831 5.368645 43 H 7.572327 8.342218 2.208862 8.907797 9.588271 44 H 5.767006 4.884362 7.970784 6.329748 5.514289 45 H 9.243713 9.554878 2.738305 10.607378 10.889561 46 H 7.335696 6.621416 2.669118 8.596832 7.983901 47 H 11.243920 11.186317 4.651801 12.608701 12.560760 48 H 9.755773 8.829177 4.627757 10.990591 10.160970 21 22 23 24 25 21 C 0.000000 22 C 6.877779 0.000000 23 C 5.057571 8.841446 0.000000 24 C 7.794946 2.536578 9.798869 0.000000 25 C 2.090439 7.684984 5.602177 7.940343 0.000000 26 C 8.856953 3.024692 11.097465 1.399334 9.079393 27 C 7.922926 3.767709 9.755946 1.398602 7.709000 28 C 9.882669 4.405923 12.201027 2.419729 9.891810 29 C 9.052190 4.948743 10.989687 2.419708 8.645921 30 C 9.974053 5.208877 12.155778 2.794668 9.697433 31 C 11.198698 6.619080 13.430811 4.228510 10.770633 32 H 4.946480 4.216074 4.823765 5.691126 6.037481 33 H 3.196434 3.838665 6.118600 4.634756 3.873736 34 H 2.646111 4.602969 5.098841 6.028121 4.138328 35 H 6.405440 4.860641 5.737953 4.898926 6.527632 36 H 6.158872 5.777568 4.330561 6.398320 6.582419 37 H 7.007862 4.626088 5.936662 5.362726 7.594300 38 H 3.697736 5.684348 5.121583 5.621489 3.161267 39 H 4.699165 7.294517 3.367809 7.439059 4.285023 40 H 5.021399 8.493831 2.159851 9.967293 6.293857 41 H 5.777366 9.439227 2.140006 9.853119 5.529352 42 H 1.080589 6.935156 5.160615 8.175299 3.149344 43 H 7.616451 1.079278 9.812365 2.940955 8.493875 44 H 3.134861 8.510260 6.188786 8.512318 1.080665 45 H 9.031773 2.728233 11.339620 2.159880 9.482133 46 H 7.297826 4.030398 8.850735 2.142379 6.971343 47 H 10.747577 5.066259 13.191198 3.402145 10.818935 48 H 9.357942 5.889139 11.141992 3.402306 8.719115 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806909 6.140778 8.073326 7.518205 8.387592 33 H 5.729809 4.912685 6.821055 6.148431 7.004294 34 H 7.064812 6.465911 8.276905 7.770600 8.591741 35 H 6.222887 4.700724 7.165020 5.885036 7.023179 36 H 7.680247 6.374541 8.740153 7.612950 8.713960 37 H 6.504188 5.571614 7.605281 6.821148 7.746604 38 H 6.953969 5.251547 7.800867 6.323500 7.529367 39 H 8.825432 7.036166 9.710172 8.110597 9.395184 40 H 11.131880 10.222930 12.367273 11.552775 12.563532 41 H 11.230166 9.506869 12.165147 10.587609 11.875890 42 H 9.166744 8.467297 10.273007 9.652265 10.497006 43 H 2.914281 4.308204 4.247702 5.307136 5.285077 44 H 9.651520 8.130528 10.352766 8.945661 10.031763 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323047 3.266362 0.000000 34 H 9.955426 2.609242 1.777474 0.000000 35 H 8.269962 3.056907 4.252496 4.737691 0.000000 36 H 9.998112 2.499119 4.718426 4.534227 1.773728 37 H 9.061797 2.475840 4.855540 4.874940 1.772307 38 H 8.696787 4.038326 2.602122 3.469907 3.476140 39 H 10.547044 4.309730 4.531629 4.586277 3.548051 40 H 13.925694 4.478114 6.132916 4.635863 6.449552 41 H 13.025615 5.787435 6.596933 6.114249 5.568012 42 H 11.768204 4.909018 3.577170 2.545420 6.839470 43 H 6.624430 5.149968 4.681312 5.387633 5.914992 44 H 11.007260 6.968969 4.770273 5.190431 7.125859 45 H 4.580118 6.836569 5.939320 7.089058 6.680843 46 H 4.595369 5.573764 4.417261 5.955224 3.853132 47 H 2.673005 8.950176 7.712368 9.118713 8.180628 48 H 2.673250 8.046652 6.631914 8.289557 6.106249 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979966 4.813310 0.000000 39 H 3.160106 4.704811 2.417810 0.000000 40 H 4.958595 6.145961 6.051969 4.946065 0.000000 41 H 4.520982 6.285808 4.772437 2.497970 4.292602 42 H 6.427932 7.183849 4.527290 5.369730 4.667939 43 H 6.811899 5.585121 6.679987 8.355054 9.333320 44 H 7.265419 8.341871 3.684972 4.668810 7.108452 45 H 7.984150 6.705912 7.484052 9.328872 11.167651 46 H 5.550931 4.969991 4.332616 6.017815 9.468341 47 H 9.722252 8.513577 8.833297 10.767387 13.269046 48 H 7.862450 7.240283 6.401373 8.083130 11.894716 41 42 43 44 45 41 H 0.000000 42 H 6.243844 0.000000 43 H 10.483842 7.600739 0.000000 44 H 5.794005 4.164927 9.321546 0.000000 45 H 11.664741 9.217985 2.254589 10.136830 0.000000 46 H 8.489390 7.909498 4.778128 7.366701 4.288358 47 H 13.215246 11.089476 4.697713 11.287633 2.452658 48 H 10.532416 10.049644 6.327498 8.898089 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747191 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4848966028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3513. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2309 1786. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3513. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1626 725. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002654 -0.000001910 2 9 0.000000365 -0.000002026 -0.000000319 3 9 -0.000000217 0.000001178 0.000000322 4 8 -0.000000297 0.000001264 0.000000524 5 7 0.000000084 -0.000000874 0.000002768 6 7 0.000000101 -0.000000209 -0.000001326 7 7 -0.000000070 0.000000427 0.000003403 8 7 -0.000000051 -0.000001000 0.000004683 9 7 -0.000000288 0.000002089 -0.000000614 10 6 -0.000000002 0.000000085 0.000000178 11 6 0.000000127 -0.000000361 -0.000001411 12 6 0.000000187 -0.000001113 0.000001243 13 6 -0.000000055 0.000000376 0.000000168 14 6 -0.000000082 0.000000945 -0.000002449 15 6 0.000000216 -0.000000961 -0.000001467 16 6 0.000000079 -0.000000687 -0.000000097 17 6 -0.000000328 0.000001720 0.000000521 18 6 0.000000207 -0.000001023 -0.000001458 19 6 0.000000110 -0.000000448 -0.000000006 20 6 -0.000000408 0.000002008 0.000000561 21 6 0.000000120 -0.000001583 0.000003493 22 6 0.000000532 -0.000002501 -0.000001806 23 6 -0.000000183 0.000000924 0.000000272 24 6 0.000000112 -0.000000382 -0.000001308 25 6 -0.000000306 0.000000342 0.000004689 26 6 0.000000341 -0.000001124 -0.000001581 27 6 -0.000000136 0.000001023 -0.000000856 28 6 0.000000165 -0.000000459 -0.000001527 29 6 -0.000000160 0.000001627 -0.000000552 30 6 -0.000000064 0.000000905 -0.000000950 31 6 -0.000000531 0.000001466 -0.000000578 32 1 0.000000298 -0.000001175 -0.000001754 33 1 0.000000192 -0.000001254 0.000001264 34 1 0.000000372 -0.000002137 0.000000892 35 1 -0.000000250 0.000001785 -0.000002143 36 1 -0.000000166 0.000001362 -0.000002427 37 1 0.000000019 0.000000611 -0.000003550 38 1 -0.000000323 0.000001375 0.000001598 39 1 -0.000000492 0.000002575 0.000000707 40 1 0.000000250 -0.000001301 -0.000000247 41 1 -0.000000603 0.000003071 0.000000792 42 1 0.000000342 -0.000002621 0.000003220 43 1 0.000000696 -0.000003311 -0.000001994 44 1 -0.000000395 0.000001077 0.000005437 45 1 0.000000475 -0.000002222 -0.000001963 46 1 -0.000000283 0.000001576 -0.000000578 47 1 0.000000237 -0.000001096 -0.000001641 48 1 -0.000000511 0.000002713 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005437 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000050 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= -4.32D-11 DEPred=-8.24D-12 R= 5.24D+00 Trust test= 5.24D+00 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-5.87832104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57474 0.42526 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 -0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 0.00000 -0.00000 0.00000 0.00000 2.49383 R13 2.49687 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0.00000 2.04566 R32 2.57976 0.00000 -0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 -0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 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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 0.000018 0.000004 NO Predicted change in Energy=-1.377300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743812 2.565066 2 9 0 -3.543923 -1.092398 1.743301 3 9 0 -7.012253 -1.094050 -1.394682 4 8 0 -0.864933 0.257853 -1.278689 5 7 0 -2.114356 2.041051 0.697297 6 7 0 1.541059 -1.028284 0.241958 7 7 0 -1.823954 2.732792 -0.429179 8 7 0 -3.466257 3.759410 0.714506 9 7 0 8.629822 0.991747 -1.645833 10 6 0 -1.554005 -0.222494 -0.148047 11 6 0 -0.891251 -1.574418 0.258628 12 6 0 -1.417116 0.803482 1.000091 13 6 0 -3.033840 -0.459020 -0.479765 14 6 0 -0.807060 -2.534077 -0.932213 15 6 0 0.474441 -1.399990 0.874068 16 6 0 -3.958615 -0.880210 0.471236 17 6 0 -3.520141 -0.263880 -1.771324 18 6 0 2.646804 -0.984806 1.067093 19 6 0 -5.295198 -1.101250 0.199430 20 6 0 -4.854821 -0.472596 -2.096992 21 6 0 -3.096015 2.667810 1.360360 22 6 0 2.403131 -1.339556 2.362628 23 6 0 -5.719280 -0.887641 -1.100532 24 6 0 3.942762 -0.568977 0.499841 25 6 0 -2.662325 3.750480 -0.374481 26 6 0 5.123737 -0.629066 1.248054 27 6 0 4.000781 -0.101289 -0.816969 28 6 0 6.329853 -0.228293 0.701873 29 6 0 5.202493 0.301124 -1.373921 30 6 0 6.374315 0.240211 -0.615028 31 6 0 7.622259 0.655916 -1.185754 32 1 0 -1.536903 -2.014339 1.022445 33 1 0 -0.359614 1.030091 1.143028 34 1 0 -1.830310 0.414691 1.929000 35 1 0 -0.148687 -2.126413 -1.698764 36 1 0 -1.794586 -2.698508 -1.367346 37 1 0 -0.410358 -3.498487 -0.607887 38 1 0 -1.055017 1.212136 -1.357831 39 1 0 -2.820799 0.053054 -2.534420 40 1 0 -5.976134 -1.427374 0.974961 41 1 0 -5.224449 -0.319167 -3.103431 42 1 0 -3.498503 2.302263 2.294196 43 1 0 3.089275 -1.380400 3.194720 44 1 0 -2.688819 4.508226 -1.144518 45 1 0 5.108266 -0.998497 2.266815 46 1 0 3.087400 -0.056879 -1.396444 47 1 0 7.239428 -0.279217 1.288901 48 1 0 5.237990 0.663869 -2.394664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417497 0.000000 3 F 8.735704 4.677205 0.000000 4 O 4.623897 4.258238 6.295287 0.000000 5 N 5.099299 3.599484 6.180179 2.940301 0.000000 6 N 2.557119 5.302376 8.708735 3.123349 4.794811 7 N 5.967987 4.723351 6.518847 2.786882 1.353436 8 N 7.173851 4.960292 6.370152 4.795896 2.186479 9 N 9.346070 12.807419 15.782526 9.530150 11.046659 10 C 3.869292 2.879880 5.666231 1.408511 2.480369 11 C 2.834293 3.077867 6.358526 2.391914 3.841879 12 C 3.690877 2.944492 6.375038 2.407375 1.452379 13 C 5.021827 2.367145 4.131357 2.419988 2.912263 14 C 3.907880 4.089893 6.386859 2.813942 5.029524 15 C 1.747039 4.122794 7.828883 3.029311 4.309742 16 C 5.222606 1.354674 3.584979 3.732063 3.462103 17 C 6.261436 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228478 9.968433 4.402180 5.653424 19 C 6.520810 2.334647 2.342973 4.864077 4.498853 20 C 7.398283 4.104930 2.352436 4.137920 4.651517 21 C 5.973678 3.806104 6.089233 4.213098 1.340199 22 C 1.716439 5.984321 10.140369 5.146954 5.882985 23 C 7.482404 3.586292 1.341978 4.990851 4.980452 24 C 3.982001 7.607274 11.130016 5.192374 6.598478 25 C 7.103081 5.358702 6.590308 4.030714 2.090724 26 C 4.704289 8.694152 12.429099 6.560123 7.734523 27 C 4.972037 8.028689 11.072770 4.900749 6.654136 28 C 6.077263 9.966078 13.533546 7.478229 8.743833 29 C 6.288567 9.389290 12.294184 6.068327 7.800870 30 C 6.761108 10.281489 13.475470 7.269626 8.776261 31 C 8.190991 11.675598 14.740250 8.497029 10.013299 32 H 2.769561 2.323303 6.055484 3.302971 4.109180 33 H 3.307870 3.873643 7.430312 2.591604 2.073604 34 H 3.421668 2.289602 6.338430 3.353478 2.059810 35 H 4.373720 4.944150 6.947429 2.524717 5.193526 36 H 4.778757 3.913553 5.458854 3.100353 5.179616 37 H 3.806140 4.597454 7.070034 3.842748 5.940842 38 H 5.232123 4.595928 6.388154 0.976243 2.456186 39 H 6.478028 4.487078 4.492565 2.333285 3.859428 40 H 6.916155 2.572587 2.607653 5.834664 5.198114 41 H 8.356035 5.187761 2.591623 4.761094 5.448746 42 H 5.871199 3.439371 6.122843 4.886800 2.129362 43 H 2.452215 6.796241 11.098895 6.191205 6.709786 44 H 8.040892 6.359064 7.080972 4.627120 3.131971 45 H 4.434234 8.668521 12.661859 7.058903 7.991778 46 H 4.900546 7.409774 10.152768 3.966592 5.986930 47 H 6.776526 10.823512 14.525012 8.518312 9.655409 48 H 7.110703 9.865557 12.416065 6.217388 8.094062 6 7 8 9 10 6 N 0.000000 7 N 5.091113 0.000000 8 N 6.943957 2.249249 0.000000 9 N 7.608866 10.667377 12.631164 0.000000 10 C 3.221929 2.980876 4.500696 10.364752 0.000000 11 C 2.492925 4.460390 5.940388 10.043058 1.559592 12 C 3.561030 2.435276 3.608053 10.391214 1.545828 13 C 4.666331 3.413802 4.405499 11.811242 1.534891 14 C 3.026509 5.387673 7.027872 10.099279 2.552696 15 C 1.294373 4.905197 6.494149 8.864567 2.558478 16 C 5.506443 4.292006 4.672010 12.901743 2.568706 17 C 5.500306 3.695734 4.729601 12.215317 2.549987 18 C 1.380366 6.003920 7.746059 6.860265 4.438974 19 C 6.836778 5.210044 5.218846 14.201824 3.858688 20 C 6.832771 4.716171 5.267116 13.571420 3.841395 21 C 6.034434 2.196545 1.321286 12.220542 3.606514 22 C 2.310259 6.499727 7.947671 7.763660 4.817701 23 C 7.384754 5.360207 5.474081 14.481927 4.324253 24 C 2.458789 6.709678 8.583390 5.385937 5.545652 25 C 6.394140 1.319677 1.353617 11.693568 4.130880 26 C 3.742617 7.898457 9.660817 4.826412 6.834226 27 C 2.833880 6.489217 8.544418 4.828019 5.596231 28 C 4.876890 8.748250 10.576659 3.505721 7.929541 29 C 4.217166 7.495099 9.563916 3.506777 6.886742 30 C 5.069898 8.570829 10.535145 2.591270 7.955528 31 C 6.469612 9.701379 11.670383 1.157428 9.276436 32 H 3.324954 4.972411 6.095360 10.932455 2.140340 33 H 2.943025 2.741408 4.157408 9.412183 2.159262 34 H 4.036634 3.306757 3.916435 11.069181 2.190085 35 H 2.797773 5.294359 7.174472 9.316005 2.829231 36 H 4.062762 5.511810 6.988083 11.061818 2.770418 37 H 3.260701 6.392108 7.985257 10.147137 3.500217 38 H 3.783968 1.940633 4.073974 9.691626 1.941837 39 H 5.282364 3.550597 4.970836 11.523344 2.715781 40 H 7.563383 6.043111 5.768019 15.035114 4.718909 41 H 7.580671 5.294284 5.856849 13.992281 4.713363 42 H 6.379766 3.225871 2.149358 12.819421 4.014974 43 H 3.352576 7.361441 8.691612 7.730181 5.837371 44 H 7.104022 2.100444 2.149675 11.862908 4.965931 45 H 4.101938 8.321453 9.928232 5.627721 7.128787 46 H 2.453397 5.730556 7.872140 5.646261 4.809217 47 H 5.841969 9.704066 11.456533 3.487292 8.910248 48 H 4.845869 7.616733 9.747473 3.488951 7.208614 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077193 0.000000 15 C 1.508080 2.906744 3.876380 2.488182 0.000000 16 C 3.152118 3.094143 1.391766 3.825864 4.481566 17 C 3.570613 3.639054 1.393805 3.635754 4.923975 18 C 3.676832 4.440486 5.910917 4.280963 2.220089 19 C 4.429688 4.394152 2.446938 4.845305 5.816624 20 C 4.740553 4.799803 2.435483 4.689432 6.171571 21 C 4.906251 2.534603 3.628634 6.128199 5.434302 22 C 3.915983 4.587309 6.197998 4.752702 2.437069 23 C 5.062494 5.077512 2.789383 5.183530 6.521022 24 C 4.943356 5.555375 7.045898 5.336029 3.586067 25 C 5.647307 3.482067 4.227174 6.576377 6.158370 26 C 6.168690 6.700481 8.340284 6.599772 4.727593 27 C 5.221015 5.785666 7.051778 5.389534 4.120838 28 C 7.358863 7.821064 9.440776 7.676094 5.973975 29 C 6.581534 7.050356 8.319526 6.659445 5.504699 30 C 7.539536 7.976985 9.435072 7.705156 6.302077 31 C 8.918547 9.301075 10.737501 9.016305 7.717571 32 H 1.092618 2.820454 2.629919 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148509 2.583270 34 H 2.761979 1.088466 2.830901 4.234242 3.117343 35 H 2.165059 4.180551 3.548276 1.089608 2.745076 36 H 2.173335 4.243958 2.709033 1.091597 3.443627 37 H 2.164290 4.701712 4.017143 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778458 3.760826 39 H 3.764696 3.876369 2.128195 3.649035 4.958602 40 H 5.137197 5.075627 3.422139 5.619735 6.451423 41 H 5.626340 5.709204 3.420811 5.397530 7.033208 42 H 5.096073 2.872842 3.941504 6.406540 5.613174 43 H 4.950037 5.467477 7.200230 5.791716 3.496165 44 H 6.496048 4.465614 5.023392 7.292470 6.999137 45 H 6.352850 6.887114 8.609798 6.898034 4.855232 46 H 4.568572 5.174386 6.202547 4.638840 3.713047 47 H 8.297406 8.728770 10.425955 8.646602 6.869736 48 H 7.043967 7.472234 8.564512 6.993443 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633065 6.826973 0.000000 19 C 1.381734 2.781346 7.990106 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758067 4.310700 6.812311 4.515526 4.990874 22 C 6.652832 7.302861 1.365150 8.000029 8.562574 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907556 7.806805 1.474515 9.258156 9.173347 25 C 4.882510 4.336140 7.258645 5.549836 5.060480 26 C 9.118971 9.163331 2.508883 10.482212 10.525466 27 C 8.100505 7.582975 2.482650 9.404691 8.955334 28 C 10.311682 10.155805 3.777638 11.668604 11.532141 29 C 9.419451 8.749943 3.760813 10.707175 10.112914 30 C 10.450108 9.974537 4.269020 11.774565 11.348912 31 C 11.799235 11.195624 5.702845 13.109807 12.561107 32 H 2.730342 3.847400 4.308751 3.954221 4.807956 33 H 4.129572 4.489626 3.619963 5.458294 5.741313 34 H 2.886439 4.124123 4.769279 4.158718 5.113076 35 H 4.558231 3.852401 4.094875 5.580382 5.004137 36 H 3.371886 3.011338 5.346888 4.154552 3.853843 37 H 4.539825 4.635410 4.297719 5.500924 5.579131 38 H 4.019239 2.902833 4.940677 5.075032 4.221752 39 H 3.346577 1.082517 6.628932 3.863807 2.145902 40 H 2.150235 3.863638 8.634780 1.082349 3.406734 41 H 3.833451 2.163846 8.932691 3.394930 1.083091 42 H 3.696353 4.807704 7.076397 4.381787 5.368610 43 H 7.572339 8.342218 2.208862 8.907810 9.588273 44 H 5.767000 4.884361 7.970791 6.329742 5.514287 45 H 9.243724 9.554875 2.738305 10.607389 10.889558 46 H 7.335696 6.621403 2.669118 8.596829 7.983887 47 H 11.243929 11.186311 4.651801 12.608709 12.560753 48 H 9.755773 8.829163 4.627757 10.990587 10.160954 21 22 23 24 25 21 C 0.000000 22 C 6.877800 0.000000 23 C 5.057543 8.841451 0.000000 24 C 7.794977 2.536578 9.798867 0.000000 25 C 2.090439 7.684990 5.602169 7.940361 0.000000 26 C 8.856993 3.024693 11.097466 1.399334 9.079417 27 C 7.922953 3.767709 9.755939 1.398602 7.709015 28 C 9.882713 4.405924 12.201026 2.419729 9.891838 29 C 9.052222 4.948743 10.989679 2.419708 8.645941 30 C 9.974094 5.208877 12.155773 2.794668 9.697459 31 C 11.198742 6.619080 13.430804 4.228510 10.770662 32 H 4.946467 4.216075 4.823770 5.691126 6.037476 33 H 3.196443 3.838673 6.118601 4.634776 3.873736 34 H 2.646111 4.602981 5.098845 6.028138 4.138328 35 H 6.405431 4.860640 5.737939 4.898921 6.527631 36 H 6.158853 5.777567 4.330549 6.398316 6.582417 37 H 7.007851 4.626085 5.936655 5.362718 7.594299 38 H 3.697732 5.684341 5.121584 5.621486 3.161267 39 H 4.699149 7.294510 3.367809 7.439047 4.285022 40 H 5.021369 8.493845 2.159851 9.967300 6.293846 41 H 5.777343 9.439224 2.140006 9.853107 5.529347 42 H 1.080589 6.935186 5.160574 8.175338 3.149344 43 H 7.616475 1.079278 9.812372 2.940955 8.493882 44 H 3.134861 8.510263 6.188781 8.512331 1.080665 45 H 9.031816 2.728234 11.339624 2.159880 9.482158 46 H 7.297844 4.030398 8.850726 2.142379 6.971351 47 H 10.747626 5.066259 13.191198 3.402145 10.818966 48 H 9.357971 5.889139 11.141980 3.402306 8.719133 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806908 6.140778 8.073325 7.518205 8.387591 33 H 5.729832 4.912704 6.821080 6.148452 7.004318 34 H 7.064834 6.465926 8.276928 7.770617 8.591762 35 H 6.222880 4.700721 7.165013 5.885031 7.023172 36 H 7.680241 6.374538 8.740145 7.612946 8.713954 37 H 6.504176 5.571608 7.605267 6.821140 7.746593 38 H 6.953967 5.251544 7.800867 6.323498 7.529367 39 H 8.825421 7.036151 9.710159 8.110580 9.395169 40 H 11.131892 10.222933 12.367283 11.552777 12.563538 41 H 11.230156 9.506853 12.165135 10.587591 11.875873 42 H 9.166794 8.467330 10.273062 9.652304 10.497055 43 H 2.914283 4.308204 4.247703 5.307136 5.285077 44 H 9.651539 8.130540 10.352789 8.945677 10.031785 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323072 3.266359 0.000000 34 H 9.955447 2.609237 1.777474 0.000000 35 H 8.269954 3.056907 4.252504 4.737692 0.000000 36 H 9.998105 2.499118 4.718429 4.534224 1.773728 37 H 9.061784 2.475841 4.855544 4.874939 1.772307 38 H 8.696787 4.038325 2.602118 3.469907 3.476144 39 H 10.547028 4.309733 4.531628 4.586280 3.548038 40 H 13.925698 4.478120 6.132917 4.635866 6.449542 41 H 13.025597 5.787440 6.596933 6.114253 5.567996 42 H 11.768256 4.908999 3.577182 2.545420 6.839456 43 H 6.624430 5.149969 4.681319 5.387645 5.914991 44 H 11.007285 6.968967 4.770271 5.190431 7.125861 45 H 4.580117 6.836568 5.939342 7.089080 6.680836 46 H 4.595369 5.573765 4.417276 5.955235 3.853132 47 H 2.673005 8.950175 7.712394 9.118738 8.180619 48 H 2.673250 8.046652 6.631934 8.289572 6.106246 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979974 4.813312 0.000000 39 H 3.160106 4.704806 2.417813 0.000000 40 H 4.958582 6.145957 6.051969 4.946065 0.000000 41 H 4.520975 6.285800 4.772439 2.497970 4.292602 42 H 6.427903 7.183831 4.527284 5.369708 4.667893 43 H 6.811898 5.585119 6.679979 8.355047 9.333337 44 H 7.265420 8.341872 3.684973 4.668812 7.108444 45 H 7.984142 6.705898 7.484050 9.328863 11.167665 46 H 5.550931 4.969990 4.332610 6.017797 9.468340 47 H 9.722244 8.513562 8.833298 10.767375 13.269059 48 H 7.862447 7.240277 6.401371 8.083112 11.894715 41 42 43 44 45 41 H 0.000000 42 H 6.243810 0.000000 43 H 10.483841 7.600774 0.000000 44 H 5.794005 4.164927 9.321549 0.000000 45 H 11.664734 9.218039 2.254591 10.136850 0.000000 46 H 8.489371 7.909519 4.778127 7.366707 4.288358 47 H 13.215234 11.089537 4.697714 11.287659 2.452658 48 H 10.532394 10.049679 6.327497 8.898104 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747194 0.0627364 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4848722081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 974. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1317 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2832 2486. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002764 -0.000001977 2 9 0.000000410 -0.000002003 -0.000000424 3 9 -0.000000272 0.000001189 0.000000334 4 8 -0.000000292 0.000001295 0.000000529 5 7 -0.000000138 -0.000000824 0.000002642 6 7 0.000000212 -0.000000231 -0.000001294 7 7 -0.000000269 0.000000292 0.000003151 8 7 0.000000160 -0.000000797 0.000004901 9 7 -0.000000448 0.000002082 -0.000000486 10 6 0.000000026 -0.000000001 0.000000206 11 6 0.000000065 -0.000000222 -0.000001447 12 6 0.000000189 -0.000001208 0.000001187 13 6 -0.000000063 0.000000397 0.000000179 14 6 -0.000000068 0.000000921 -0.000002460 15 6 0.000000188 -0.000000942 -0.000001404 16 6 0.000000155 -0.000000724 0.000000084 17 6 -0.000000322 0.000001735 0.000000523 18 6 0.000000206 -0.000001026 -0.000001548 19 6 0.000000033 -0.000000436 -0.000000058 20 6 -0.000000441 0.000002013 0.000000563 21 6 0.000000288 -0.000001568 0.000003675 22 6 0.000000550 -0.000002422 -0.000001797 23 6 -0.000000122 0.000000939 0.000000247 24 6 0.000000170 -0.000000414 -0.000001289 25 6 -0.000000281 0.000000166 0.000004625 26 6 0.000000173 -0.000001163 -0.000001639 27 6 -0.000000203 0.000000959 -0.000000683 28 6 0.000000098 -0.000000563 -0.000001248 29 6 -0.000000374 0.000001664 -0.000000700 30 6 -0.000000203 0.000000894 -0.000000882 31 6 0.000000044 0.000001622 -0.000000916 32 1 0.000000268 -0.000001191 -0.000001741 33 1 0.000000185 -0.000001223 0.000001294 34 1 0.000000346 -0.000002189 0.000000908 35 1 -0.000000251 0.000001783 -0.000002133 36 1 -0.000000159 0.000001352 -0.000002430 37 1 0.000000029 0.000000606 -0.000003552 38 1 -0.000000300 0.000001416 0.000001593 39 1 -0.000000505 0.000002556 0.000000708 40 1 0.000000251 -0.000001298 -0.000000246 41 1 -0.000000598 0.000003079 0.000000801 42 1 0.000000382 -0.000002579 0.000003249 43 1 0.000000688 -0.000003284 -0.000001986 44 1 -0.000000407 0.000001084 0.000005406 45 1 0.000000486 -0.000002221 -0.000001989 46 1 -0.000000274 0.000001580 -0.000000590 47 1 0.000000300 -0.000001078 -0.000001639 48 1 -0.000000478 0.000002749 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005406 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000088 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 7.28D-12 DEPred=-1.38D-11 R=-5.28D-01 Trust test=-5.28D-01 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.79171953D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42531 0.57469 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 -0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 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3.14100 -0.00000 -0.00000 -0.00000 -0.00000 3.14100 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 -0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D100 3.13832 0.00000 -0.00000 0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 0.00000 -0.00000 -0.00000 -3.13575 D102 0.01326 0.00000 -0.00000 -0.00000 -0.00000 0.01325 D103 0.00513 0.00000 -0.00000 -0.00000 -0.00000 0.00513 D104 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12905 D105 3.13684 -0.00000 -0.00000 0.00000 0.00000 3.13684 D106 -0.00300 -0.00000 -0.00000 0.00000 0.00000 -0.00299 D107 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D108 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D109 -0.00278 -0.00000 0.00000 0.00000 0.00000 -0.00278 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 0.00000 0.00000 0.00000 3.13151 D112 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D113 0.00066 -0.00000 -0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 0.00000 -0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D117 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D120 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.175047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747298 -1.743827 2.565052 2 9 0 -3.543913 -1.092408 1.743300 3 9 0 -7.012264 -1.094040 -1.394658 4 8 0 -0.864940 0.257849 -1.278702 5 7 0 -2.114348 2.041046 0.697293 6 7 0 1.541058 -1.028289 0.241949 7 7 0 -1.823958 2.732783 -0.429189 8 7 0 -3.466226 3.759423 0.714527 9 7 0 8.629824 0.991761 -1.645812 10 6 0 -1.554007 -0.222499 -0.148058 11 6 0 -0.891252 -1.574425 0.258611 12 6 0 -1.417110 0.803475 1.000081 13 6 0 -3.033844 -0.459022 -0.479767 14 6 0 -0.807061 -2.534077 -0.932234 15 6 0 0.474439 -1.399999 0.874054 16 6 0 -3.958613 -0.880214 0.471239 17 6 0 -3.520154 -0.263877 -1.771322 18 6 0 2.646800 -0.984811 1.067089 19 6 0 -5.295198 -1.101250 0.199441 20 6 0 -4.854836 -0.472588 -2.096981 21 6 0 -3.095985 2.667819 1.360375 22 6 0 2.403123 -1.339567 2.362621 23 6 0 -5.719289 -0.887635 -1.100517 24 6 0 3.942759 -0.568978 0.499843 25 6 0 -2.662316 3.750481 -0.374476 26 6 0 5.123725 -0.629026 1.248073 27 6 0 4.000788 -0.101325 -0.816980 28 6 0 6.329843 -0.228250 0.701896 29 6 0 5.202501 0.301092 -1.373927 30 6 0 6.374314 0.240218 -0.615017 31 6 0 7.622259 0.655926 -1.185739 32 1 0 -1.536905 -2.014350 1.022426 33 1 0 -0.359607 1.030081 1.143014 34 1 0 -1.830300 0.414684 1.928991 35 1 0 -0.148687 -2.126410 -1.698782 36 1 0 -1.794585 -2.698507 -1.367369 37 1 0 -0.410358 -3.498490 -0.607913 38 1 0 -1.055025 1.212132 -1.357844 39 1 0 -2.820816 0.053059 -2.534422 40 1 0 -5.976130 -1.427375 0.974976 41 1 0 -5.224470 -0.319155 -3.103417 42 1 0 -3.498459 2.302278 2.294220 43 1 0 3.089265 -1.380415 3.194715 44 1 0 -2.688817 4.508226 -1.144514 45 1 0 5.108247 -0.998426 2.266845 46 1 0 3.087414 -0.056945 -1.396468 47 1 0 7.239410 -0.279142 1.288938 48 1 0 5.238006 0.663808 -2.394680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417478 0.000000 3 F 8.735693 4.677205 0.000000 4 O 4.623902 4.258238 6.295288 0.000000 5 N 5.099295 3.599489 6.180179 2.940301 0.000000 6 N 2.557119 5.302367 8.708739 3.123357 4.794804 7 N 5.967988 4.723351 6.518837 2.786878 1.353436 8 N 7.173841 4.960310 6.370177 4.795902 2.186479 9 N 9.346071 12.807409 15.782540 9.530160 11.046645 10 C 3.869290 2.879879 5.666231 1.408511 2.480370 11 C 2.834292 3.077864 6.358526 2.391914 3.841879 12 C 3.690873 2.944493 6.375037 2.407375 1.452379 13 C 5.021820 2.367145 4.131357 2.419988 2.912264 14 C 3.907881 4.089897 6.386869 2.813937 5.029524 15 C 1.747039 4.122784 7.828882 3.029316 4.309739 16 C 5.222593 1.354674 3.584980 3.732063 3.462106 17 C 6.261432 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228464 9.968433 4.402188 5.653414 19 C 6.520796 2.334648 2.342973 4.864077 4.498855 20 C 7.398277 4.104930 2.352436 4.137921 4.651516 21 C 5.973667 3.806124 6.089256 4.213104 1.340199 22 C 1.716439 5.984303 10.140362 5.146961 5.882975 23 C 7.482393 3.586292 1.341979 4.990851 4.980452 24 C 3.982001 7.607261 11.130020 5.192382 6.598466 25 C 7.103078 5.358709 6.590311 4.030715 2.090724 26 C 4.704289 8.694131 12.429099 6.560126 7.734490 27 C 4.972038 8.028686 11.072783 4.900766 6.654146 28 C 6.077263 9.966059 13.533549 7.478232 8.743802 29 C 6.288568 9.389287 12.294199 6.068343 7.800876 30 C 6.761109 10.281478 13.475480 7.269635 8.776247 31 C 8.190992 11.675588 14.740262 8.497038 10.013285 32 H 2.769560 2.323299 6.055479 3.302971 4.109184 33 H 3.307868 3.873643 7.430311 2.591605 2.073604 34 H 3.421659 2.289601 6.338426 3.353478 2.059810 35 H 4.373722 4.944153 6.947443 2.524713 5.193524 36 H 4.778757 3.913562 5.458868 3.100346 5.179618 37 H 3.806142 4.597456 7.070044 3.842744 5.940842 38 H 5.232129 4.595928 6.388152 0.976243 2.456186 39 H 6.478030 4.487078 4.492565 2.333285 3.859426 40 H 6.916138 2.572587 2.607653 5.834664 5.198117 41 H 8.356031 5.187761 2.591623 4.761095 5.448744 42 H 5.871181 3.439400 6.122878 4.886807 2.129362 43 H 2.452214 6.796219 11.098885 6.191212 6.709776 44 H 8.040891 6.359069 7.080971 4.627120 3.131971 45 H 4.434234 8.668495 12.661854 7.058902 7.991730 46 H 4.900547 7.409779 10.152786 3.966619 5.986963 47 H 6.776525 10.823488 14.525012 8.518312 9.655367 48 H 7.110704 9.865559 12.416086 6.217407 8.094083 6 7 8 9 10 6 N 0.000000 7 N 5.091113 0.000000 8 N 6.943948 2.249249 0.000000 9 N 7.608867 10.667375 12.631136 0.000000 10 C 3.221930 2.980872 4.500704 10.364753 0.000000 11 C 2.492925 4.460387 5.940394 10.043059 1.559592 12 C 3.561022 2.435276 3.608054 10.391202 1.545828 13 C 4.666333 3.413796 4.405516 11.811248 1.534891 14 C 3.026510 5.387667 7.027882 10.099283 2.552696 15 C 1.294373 4.905197 6.494145 8.864567 2.558478 16 C 5.506440 4.292001 4.672030 12.901742 2.568706 17 C 5.500314 3.695723 4.729618 12.215332 2.549987 18 C 1.380366 6.003918 7.746041 6.860266 4.438973 19 C 6.836778 5.210038 5.218869 14.201827 3.858688 20 C 6.832778 4.716159 5.267137 13.571438 3.841395 21 C 6.034423 2.196545 1.321286 12.220513 3.606522 22 C 2.310259 6.499727 7.947652 7.763661 4.817699 23 C 7.384758 5.360198 5.474105 14.481938 4.324253 24 C 2.458789 6.709676 8.583368 5.385937 5.545652 25 C 6.394137 1.319677 1.353617 11.693557 4.130882 26 C 3.742619 7.898435 9.660767 4.826412 6.834219 27 C 2.833879 6.489239 8.544425 4.828019 5.596239 28 C 4.876892 8.748231 10.576609 3.505720 7.929536 29 C 4.217165 7.495118 9.563918 3.506777 6.886748 30 C 5.069898 8.570827 10.535119 2.591270 7.955528 31 C 6.469613 9.701378 11.670356 1.157428 9.276437 32 H 3.324954 4.972410 6.095370 10.932455 2.140340 33 H 2.943014 2.741413 4.157403 9.412167 2.159262 34 H 4.036624 3.306757 3.916435 11.069166 2.190085 35 H 2.797775 5.294351 7.174479 9.316011 2.829231 36 H 4.062764 5.511802 6.988100 11.061823 2.770418 37 H 3.260702 6.392103 7.985266 10.147141 3.500217 38 H 3.783976 1.940628 4.073979 9.691635 1.941836 39 H 5.282376 3.550585 4.970850 11.523366 2.715782 40 H 7.563380 6.043106 5.768043 15.035114 4.718909 41 H 7.580681 5.294271 5.856869 13.992305 4.713363 42 H 6.379751 3.225871 2.149358 12.819382 4.014986 43 H 3.352576 7.361443 8.691590 7.730182 5.837369 44 H 7.104022 2.100444 2.149675 11.862903 4.965931 45 H 4.101942 8.321417 9.928162 5.627720 7.128776 46 H 2.453393 5.730601 7.872176 5.646261 4.809233 47 H 5.841971 9.704035 11.456466 3.487292 8.910238 48 H 4.845867 7.616767 9.747495 3.488953 7.208626 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529362 0.000000 14 C 1.531709 3.904517 3.077198 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825870 4.481561 17 C 3.570615 3.639053 1.393805 3.635761 4.923978 18 C 3.676832 4.440475 5.910916 4.280966 2.220090 19 C 4.429688 4.394152 2.446938 4.845313 5.816620 20 C 4.740554 4.799801 2.435483 4.689441 6.171572 21 C 4.906258 2.534603 3.628652 6.128210 5.434296 22 C 3.915983 4.587300 6.197994 4.752705 2.437069 23 C 5.062494 5.077511 2.789383 5.183540 6.521021 24 C 4.943357 5.555363 7.045900 5.336033 3.586067 25 C 5.647308 3.482068 4.227178 6.576378 6.158369 26 C 6.168692 6.700454 8.340279 6.599786 4.727595 27 C 5.221014 5.785672 7.051787 5.389525 4.120837 28 C 7.358865 7.821038 9.440773 7.676106 5.973976 29 C 6.581533 7.050359 8.319535 6.659438 5.504699 30 C 7.539537 7.976972 9.435076 7.705160 6.302077 31 C 8.918548 9.301063 10.737506 9.016309 7.717572 32 H 1.092618 2.820458 2.629915 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148505 2.583265 34 H 2.761980 1.088466 2.830899 4.234244 3.117336 35 H 2.165059 4.180548 3.548282 1.089608 2.745077 36 H 2.173335 4.243959 2.709039 1.091597 3.443628 37 H 2.164290 4.701712 4.017146 1.092084 2.717123 38 H 3.225623 2.420313 2.734867 3.778454 3.760832 39 H 3.764699 3.876367 2.128195 3.649040 4.958608 40 H 5.137196 5.075626 3.422139 5.619743 6.451416 41 H 5.626341 5.709202 3.420811 5.397539 7.033212 42 H 5.096082 2.872842 3.941529 6.406557 5.613167 43 H 4.950037 5.467468 7.200225 5.791718 3.496165 44 H 6.496048 4.465614 5.023393 7.292469 6.999137 45 H 6.352855 6.887076 8.609789 6.898057 4.855235 46 H 4.568569 5.174408 6.202564 4.638818 3.713045 47 H 8.297410 8.728736 10.425949 8.646620 6.869737 48 H 7.043965 7.472247 8.564527 6.993429 6.134777 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633058 6.826979 0.000000 19 C 1.381734 2.781346 7.990101 0.000000 20 C 2.750477 1.389601 8.157711 2.421299 0.000000 21 C 3.758089 4.310717 6.812291 4.515550 4.990894 22 C 6.652820 7.302862 1.365149 8.000018 8.562573 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907551 7.806813 1.474515 9.258153 9.173356 25 C 4.882516 4.336142 7.258638 5.549842 5.060482 26 C 9.118960 9.163336 2.508883 10.482203 10.525471 27 C 8.100509 7.582992 2.482649 9.404697 8.955352 28 C 10.311672 10.155811 3.777638 11.668597 11.532148 29 C 9.419455 8.749961 3.760813 10.707182 10.112933 30 C 10.450106 9.974550 4.269021 11.774566 11.348926 31 C 11.799234 11.195638 5.702846 13.109809 12.561123 32 H 2.730337 3.847396 4.308751 3.954216 4.807951 33 H 4.129571 4.489626 3.619950 5.458293 5.741312 34 H 2.886437 4.124120 4.769265 4.158716 5.113073 35 H 4.558238 3.852412 4.094880 5.580392 5.004150 36 H 3.371896 3.011344 5.346891 4.154565 3.853853 37 H 4.539830 4.635415 4.297723 5.500931 5.579139 38 H 4.019238 2.902830 4.940685 5.075031 4.221749 39 H 3.346577 1.082517 6.628943 3.863807 2.145902 40 H 2.150235 3.863638 8.634771 1.082349 3.406734 41 H 3.833451 2.163846 8.932699 3.394930 1.083091 42 H 3.696385 4.807728 7.076370 4.381824 5.368639 43 H 7.572325 8.342218 2.208862 8.907795 9.588270 44 H 5.767003 4.884360 7.970787 6.329744 5.514285 45 H 9.243707 9.554876 2.738306 10.607375 10.889559 46 H 7.335707 6.621426 2.669118 8.596841 7.983909 47 H 11.243916 11.186315 4.651801 12.608698 12.560759 48 H 9.755782 8.829186 4.627757 10.990599 10.160978 21 22 23 24 25 21 C 0.000000 22 C 6.877778 0.000000 23 C 5.057566 8.841445 0.000000 24 C 7.794952 2.536578 9.798871 0.000000 25 C 2.090439 7.684983 5.602173 7.940351 0.000000 26 C 8.856943 3.024692 11.097464 1.399334 9.079383 27 C 7.922956 3.767710 9.755952 1.398602 7.709033 28 C 9.882663 4.405923 12.201027 2.419729 9.891805 29 C 9.052220 4.948745 10.989692 2.419708 8.645956 30 C 9.974066 5.208878 12.155781 2.794669 9.697448 31 C 11.198713 6.619081 13.430814 4.228511 10.770651 32 H 4.946478 4.216073 4.823765 5.691125 6.037480 33 H 3.196435 3.838664 6.118600 4.634760 3.873736 34 H 2.646111 4.602966 5.098842 6.028123 4.138328 35 H 6.405438 4.860643 5.737952 4.898926 6.527631 36 H 6.158871 5.777569 4.330562 6.398320 6.582419 37 H 7.007861 4.626088 5.936664 5.362722 7.594300 38 H 3.697736 5.684348 5.121582 5.621494 3.161268 39 H 4.699162 7.294517 3.367809 7.439061 4.285022 40 H 5.021393 8.493830 2.159851 9.967294 6.293852 41 H 5.777361 9.439226 2.140006 9.853120 5.529348 42 H 1.080589 6.935155 5.160608 8.175305 3.149344 43 H 7.616450 1.079278 9.812363 2.940956 8.493875 44 H 3.134861 8.510260 6.188782 8.512326 1.080665 45 H 9.031747 2.728231 11.339618 2.159881 9.482107 46 H 7.297872 4.030400 8.850743 2.142379 6.971396 47 H 10.747561 5.066258 13.191196 3.402145 10.818919 48 H 9.357986 5.889141 11.141999 3.402306 8.719166 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806910 6.140776 8.073327 7.518203 8.387591 33 H 5.729799 4.912708 6.821049 6.148452 7.004302 34 H 7.064803 6.465927 8.276899 7.770616 8.591747 35 H 6.222897 4.700712 7.165027 5.885024 7.023177 36 H 7.680254 6.374531 8.740158 7.612940 8.713958 37 H 6.504197 5.571593 7.605286 6.821128 7.746597 38 H 6.953964 5.251567 7.800865 6.323519 7.529375 39 H 8.825431 7.036173 9.710172 8.110603 9.395188 40 H 11.131878 10.222936 12.367272 11.552780 12.563535 41 H 11.230166 9.506874 12.165148 10.587614 11.875893 42 H 9.166734 8.467324 10.273002 9.652293 10.497018 43 H 2.914280 4.308207 4.247702 5.307139 5.285079 44 H 9.651510 8.130563 10.352761 8.945698 10.031780 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386360 1.082603 3.865983 2.145295 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323056 3.266364 0.000000 34 H 9.955432 2.609242 1.777474 0.000000 35 H 8.269959 3.056907 4.252496 4.737691 0.000000 36 H 9.998109 2.499118 4.718427 4.534228 1.773728 37 H 9.061788 2.475840 4.855540 4.874941 1.772307 38 H 8.696795 4.038326 2.602122 3.469907 3.476140 39 H 10.547048 4.309730 4.531629 4.586278 3.548049 40 H 13.925696 4.478114 6.132916 4.635863 6.449552 41 H 13.025619 5.787435 6.596932 6.114249 5.568011 42 H 11.768218 4.909015 3.577171 2.545419 6.839467 43 H 6.624432 5.149967 4.681312 5.387630 5.914995 44 H 11.007280 6.968969 4.770273 5.190431 7.125858 45 H 4.580117 6.836573 5.939297 7.089038 6.680861 46 H 4.595369 5.573761 4.417300 5.955252 3.853106 47 H 2.673005 8.950178 7.712355 9.118701 8.180639 48 H 2.673250 8.046649 6.631945 8.289580 6.106230 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979967 4.813309 0.000000 39 H 3.160108 4.704811 2.417809 0.000000 40 H 4.958596 6.145964 6.051968 4.946065 0.000000 41 H 4.520983 6.285809 4.772435 2.497970 4.292602 42 H 6.427929 7.183847 4.527290 5.369727 4.667931 43 H 6.811899 5.585121 6.679987 8.355053 9.333318 44 H 7.265419 8.341871 3.684972 4.668809 7.108447 45 H 7.984164 6.705934 7.484040 9.328870 11.167646 46 H 5.550911 4.969955 4.332649 6.017825 9.468350 47 H 9.722262 8.513589 8.833290 10.767386 13.269043 48 H 7.862434 7.240253 6.401400 8.083140 11.894724 41 42 43 44 45 41 H 0.000000 42 H 6.243838 0.000000 43 H 10.483842 7.600738 0.000000 44 H 5.794001 4.164927 9.321546 0.000000 45 H 11.664740 9.217959 2.254584 10.136804 0.000000 46 H 8.489396 7.909540 4.778131 7.366757 4.288358 47 H 13.215245 11.089461 4.697712 11.287616 2.452657 48 H 10.532423 10.049685 6.327501 8.898145 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747194 0.0627364 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4848072097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2445. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1453 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2445. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2260 2126. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000562 -0.000002698 -0.000001972 2 9 0.000000364 -0.000002024 -0.000000353 3 9 -0.000000194 0.000001177 0.000000339 4 8 -0.000000222 0.000001282 0.000000515 5 7 0.000000132 -0.000001021 0.000002923 6 7 0.000000177 -0.000000082 -0.000001357 7 7 -0.000000220 0.000000310 0.000003368 8 7 -0.000000003 -0.000000953 0.000004646 9 7 -0.000000356 0.000002080 -0.000000606 10 6 -0.000000049 0.000000149 0.000000190 11 6 0.000000111 -0.000000389 -0.000001379 12 6 0.000000137 -0.000001032 0.000001250 13 6 -0.000000131 0.000000355 0.000000101 14 6 -0.000000064 0.000000908 -0.000002502 15 6 0.000000197 -0.000001056 -0.000001341 16 6 -0.000000016 -0.000000686 -0.000000101 17 6 -0.000000317 0.000001712 0.000000575 18 6 0.000000120 -0.000001205 -0.000001542 19 6 0.000000275 -0.000000444 0.000000115 20 6 -0.000000419 0.000002012 0.000000577 21 6 0.000000233 -0.000001730 0.000003472 22 6 0.000000541 -0.000002384 -0.000001722 23 6 -0.000000240 0.000000942 0.000000164 24 6 0.000000154 -0.000000362 -0.000001297 25 6 -0.000000348 0.000000572 0.000004661 26 6 0.000000398 -0.000001145 -0.000001547 27 6 -0.000000155 0.000001078 -0.000000952 28 6 0.000000142 -0.000000571 -0.000001340 29 6 -0.000000308 0.000001660 -0.000000565 30 6 -0.000000133 0.000000909 -0.000001007 31 6 -0.000000323 0.000001524 -0.000000610 32 1 0.000000337 -0.000001139 -0.000001769 33 1 0.000000178 -0.000001268 0.000001257 34 1 0.000000387 -0.000002141 0.000000863 35 1 -0.000000252 0.000001792 -0.000002140 36 1 -0.000000144 0.000001383 -0.000002409 37 1 -0.000000005 0.000000626 -0.000003532 38 1 -0.000000313 0.000001345 0.000001624 39 1 -0.000000487 0.000002560 0.000000724 40 1 0.000000226 -0.000001307 -0.000000252 41 1 -0.000000626 0.000003069 0.000000766 42 1 0.000000364 -0.000002583 0.000003215 43 1 0.000000696 -0.000003291 -0.000002007 44 1 -0.000000386 0.000001092 0.000005406 45 1 0.000000489 -0.000002264 -0.000002002 46 1 -0.000000264 0.000001612 -0.000000552 47 1 0.000000273 -0.000001135 -0.000001648 48 1 -0.000000517 0.000002766 -0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005406 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000054 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 3.09D-11 DEPred=-3.18D-11 R=-9.74D-01 Trust test=-9.74D-01 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-5.89888782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95760 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 -0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A40 2.04404 -0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 0.00000 0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 0.00000 0.00000 0.00000 0.00000 2.13087 A43 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A46 2.07484 -0.00000 0.00000 0.00000 0.00000 2.07484 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 -0.00000 0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 -0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A55 2.14383 -0.00000 0.00000 0.00000 0.00000 2.14383 A56 2.21122 -0.00000 0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 -0.00000 0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 -0.00000 0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 -0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 -0.00000 0.00000 0.00000 0.00000 2.13127 A63 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10034 A75 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09935 A77 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A78 2.09070 0.00000 0.00000 -0.00000 -0.00000 2.09070 A79 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A80 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A81 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D2 3.12155 -0.00000 0.00000 -0.00000 -0.00000 3.12155 D3 -0.00447 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D4 3.13166 0.00000 0.00000 -0.00001 -0.00001 3.13165 D5 -2.81277 -0.00000 0.00000 0.00000 0.00000 -2.81276 D6 -0.73142 0.00000 0.00000 0.00000 0.00000 -0.73142 D7 1.38944 0.00000 0.00000 0.00000 0.00000 1.38945 D8 3.11486 0.00000 0.00000 -0.00000 -0.00000 3.11485 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98062 -0.00000 0.00000 -0.00001 -0.00001 -0.98063 D11 1.10874 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-0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000357 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.629366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743820 2.565070 2 9 0 -3.543923 -1.092384 1.743309 3 9 0 -7.012258 -1.094050 -1.394667 4 8 0 -0.864933 0.257833 -1.278698 5 7 0 -2.114344 2.041051 0.697277 6 7 0 1.541055 -1.028287 0.241962 7 7 0 -1.823946 2.732781 -0.429208 8 7 0 -3.466229 3.759424 0.714482 9 7 0 8.629809 0.991786 -1.645819 10 6 0 -1.554005 -0.222502 -0.148051 11 6 0 -0.891254 -1.574426 0.258634 12 6 0 -1.417110 0.803482 1.000079 13 6 0 -3.033841 -0.459026 -0.479764 14 6 0 -0.807064 -2.534092 -0.932202 15 6 0 0.474439 -1.399997 0.874073 16 6 0 -3.958617 -0.880205 0.471243 17 6 0 -3.520144 -0.263896 -1.771323 18 6 0 2.646801 -0.984811 1.067096 19 6 0 -5.295200 -1.101243 0.199441 20 6 0 -4.854825 -0.472609 -2.096987 21 6 0 -3.095992 2.667826 1.360342 22 6 0 2.403130 -1.339562 2.362630 23 6 0 -5.719284 -0.887643 -1.100522 24 6 0 3.942757 -0.568976 0.499844 25 6 0 -2.662306 3.750478 -0.374512 26 6 0 5.123742 -0.629124 1.248037 27 6 0 4.000764 -0.101223 -0.816944 28 6 0 6.329857 -0.228341 0.701859 29 6 0 5.202474 0.301200 -1.373892 30 6 0 6.374305 0.240231 -0.615019 31 6 0 7.622248 0.655946 -1.185742 32 1 0 -1.536907 -2.014340 1.022454 33 1 0 -0.359606 1.030087 1.143013 34 1 0 -1.830303 0.414700 1.928991 35 1 0 -0.148685 -2.126436 -1.698751 36 1 0 -1.794589 -2.698518 -1.367339 37 1 0 -0.410371 -3.498503 -0.607868 38 1 0 -1.055014 1.212115 -1.357847 39 1 0 -2.820802 0.053029 -2.534423 40 1 0 -5.976137 -1.427358 0.974975 41 1 0 -5.224455 -0.319188 -3.103427 42 1 0 -3.498475 2.302292 2.294185 43 1 0 3.089276 -1.380402 3.194722 44 1 0 -2.688799 4.508217 -1.144556 45 1 0 5.108279 -0.998611 2.266777 46 1 0 3.087375 -0.056770 -1.396403 47 1 0 7.239440 -0.279311 1.288870 48 1 0 5.237961 0.663997 -2.394617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417499 0.000000 3 F 8.735704 4.677204 0.000000 4 O 4.623903 4.258239 6.295287 0.000000 5 N 5.099308 3.599486 6.180182 2.940302 0.000000 6 N 2.557119 5.302372 8.708734 3.123346 4.794799 7 N 5.967997 4.723351 6.518844 2.786881 1.353436 8 N 7.173858 4.960299 6.370168 4.795899 2.186480 9 N 9.346068 12.807408 15.782523 9.530141 11.046623 10 C 3.869297 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077869 6.358526 2.391914 3.841879 12 C 3.690886 2.944492 6.375039 2.407375 1.452378 13 C 5.021830 2.367146 4.131356 2.419989 2.912265 14 C 3.907877 4.089899 6.386863 2.813938 5.029524 15 C 1.747038 4.122794 7.828883 3.029313 4.309741 16 C 5.222608 1.354674 3.584979 3.732064 3.462105 17 C 6.261438 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228475 9.968431 4.402179 5.653416 19 C 6.520810 2.334647 2.342973 4.864077 4.498855 20 C 7.398285 4.104931 2.352436 4.137920 4.651520 21 C 5.973686 3.806112 6.089247 4.213101 1.340199 22 C 1.716439 5.984321 10.140369 5.146958 5.882986 23 C 7.482405 3.586292 1.341978 4.990850 4.980454 24 C 3.982000 7.607269 11.130014 5.192370 6.598462 25 C 7.103091 5.358706 6.590315 4.030716 2.090725 26 C 4.704288 8.694154 12.429100 6.560130 7.734537 27 C 4.972036 8.028674 11.072765 4.900729 6.654078 28 C 6.077262 9.966078 13.533547 7.478233 8.743837 29 C 6.288566 9.389275 12.294178 6.068308 7.800811 30 C 6.761106 10.281480 13.475468 7.269618 8.776232 31 C 8.190989 11.675588 14.740247 8.497021 10.013266 32 H 2.769562 2.323305 6.055483 3.302971 4.109182 33 H 3.307879 3.873643 7.430313 2.591605 2.073604 34 H 3.421677 2.289601 6.338429 3.353478 2.059810 35 H 4.373713 4.944157 6.947440 2.524716 5.193527 36 H 4.778756 3.913562 5.458858 3.100343 5.179614 37 H 3.806135 4.597455 7.070033 3.842746 5.940841 38 H 5.232130 4.595928 6.388154 0.976243 2.456186 39 H 6.478030 4.487078 4.492565 2.333283 3.859429 40 H 6.916156 2.572588 2.607651 5.834665 5.198117 41 H 8.356037 5.187761 2.591623 4.761094 5.448749 42 H 5.871205 3.439383 6.122862 4.886804 2.129362 43 H 2.452216 6.796240 11.098895 6.191209 6.709787 44 H 8.040902 6.359067 7.080978 4.627121 3.131972 45 H 4.434232 8.668530 12.661860 7.058917 7.991819 46 H 4.900544 7.409750 10.152760 3.966556 5.986838 47 H 6.776525 10.823517 14.525015 8.518321 9.655431 48 H 7.110701 9.865536 12.416058 6.217360 8.093978 6 7 8 9 10 6 N 0.000000 7 N 5.091103 0.000000 8 N 6.943943 2.249248 0.000000 9 N 7.608866 10.667342 12.631111 0.000000 10 C 3.221924 2.980875 4.500700 10.364741 0.000000 11 C 2.492924 4.460389 5.940392 10.043058 1.559593 12 C 3.561019 2.435276 3.608053 10.391189 1.545828 13 C 4.666328 3.413801 4.405509 11.811235 1.534892 14 C 3.026512 5.387671 7.027877 10.099289 2.552696 15 C 1.294374 4.905198 6.494148 8.864567 2.558479 16 C 5.506440 4.292004 4.672020 12.901734 2.568707 17 C 5.500305 3.695732 4.729613 12.215312 2.549987 18 C 1.380366 6.003914 7.746046 6.860264 4.438971 19 C 6.836776 5.210042 5.218859 14.201817 3.858688 20 C 6.832770 4.716168 5.267130 13.571417 3.841396 21 C 6.034420 2.196545 1.321287 12.220495 3.606518 22 C 2.310260 6.499731 7.947668 7.763657 4.817703 23 C 7.384753 5.360205 5.474096 14.481922 4.324253 24 C 2.458789 6.709664 8.583367 5.385936 5.545647 25 C 6.394128 1.319677 1.353617 11.693522 4.130882 26 C 3.742615 7.898475 9.660830 4.826412 6.834230 27 C 2.833884 6.489157 8.544345 4.828018 5.596211 28 C 4.876888 8.748260 10.576659 3.505721 7.929543 29 C 4.217168 7.495037 9.563839 3.506776 6.886723 30 C 5.069898 8.570802 10.535104 2.591270 7.955519 31 C 6.469612 9.701348 11.670336 1.157428 9.276426 32 H 3.324954 4.972411 6.095366 10.932456 2.140340 33 H 2.943010 2.741411 4.157406 9.412153 2.159262 34 H 4.036624 3.306757 3.916435 11.069157 2.190084 35 H 2.797770 5.294358 7.174478 9.316011 2.829233 36 H 4.062763 5.511802 6.988088 11.061824 2.770415 37 H 3.260712 6.392106 7.985261 10.147161 3.500216 38 H 3.783961 1.940631 4.073977 9.691608 1.941836 39 H 5.282362 3.550594 4.970847 11.523340 2.715780 40 H 7.563381 6.043110 5.768033 15.035108 4.718910 41 H 7.580671 5.294282 5.856864 13.992280 4.713364 42 H 6.379752 3.225871 2.149358 12.819373 4.014980 43 H 3.352576 7.361446 8.691608 7.730175 5.837372 44 H 7.104011 2.100444 2.149676 11.862860 4.965932 45 H 4.101932 8.321500 9.928278 5.627722 7.128799 46 H 2.453404 5.730456 7.872032 5.646260 4.809184 47 H 5.841967 9.704094 11.456555 3.487293 8.910255 48 H 4.845874 7.616642 9.747363 3.488950 7.208588 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525872 2.529364 0.000000 14 C 1.531710 3.904518 3.077195 0.000000 15 C 1.508080 2.906743 3.876381 2.488182 0.000000 16 C 3.152120 3.094144 1.391767 3.825869 4.481566 17 C 3.570613 3.639055 1.393805 3.635755 4.923976 18 C 3.676831 4.440479 5.910915 4.280963 2.220089 19 C 4.429689 4.394153 2.446938 4.845310 5.816623 20 C 4.740554 4.799803 2.435483 4.689435 6.171572 21 C 4.906254 2.534603 3.628644 6.128204 5.434300 22 C 3.915984 4.587310 6.198000 4.752701 2.437069 23 C 5.062495 5.077512 2.789383 5.183534 6.521023 24 C 4.943356 5.555362 7.045895 5.336032 3.586067 25 C 5.647309 3.482068 4.227179 6.576378 6.158370 26 C 6.168686 6.700491 8.340287 6.599758 4.727591 27 C 5.221018 5.785622 7.051764 5.389559 4.120840 28 C 7.358861 7.821067 9.440778 7.676085 5.973973 29 C 6.581537 7.050313 8.319513 6.659468 5.504701 30 C 7.539536 7.976963 9.435066 7.705163 6.302077 31 C 8.918547 9.301051 10.737495 9.016314 7.717572 32 H 1.092618 2.820456 2.629918 2.150230 2.108304 33 H 2.801475 1.090914 3.464447 4.148506 2.583267 34 H 2.761979 1.088466 2.830901 4.234243 3.117341 35 H 2.165059 4.180551 3.548283 1.089608 2.745072 36 H 2.173335 4.243956 2.709033 1.091597 3.443627 37 H 2.164289 4.701712 4.017142 1.092084 2.717125 38 H 3.225622 2.420312 2.734868 3.778455 3.760827 39 H 3.764695 3.876368 2.128194 3.649033 4.958602 40 H 5.137199 5.075628 3.422139 5.619741 6.451423 41 H 5.626340 5.709205 3.420812 5.397532 7.033210 42 H 5.096079 2.872843 3.941517 6.406549 5.613173 43 H 4.950038 5.467478 7.200232 5.791715 3.496165 44 H 6.496049 4.465614 5.023396 7.292471 6.999138 45 H 6.352842 6.887145 8.609806 6.898004 4.855226 46 H 4.568579 5.174315 6.202525 4.638886 3.713052 47 H 8.297403 8.728785 10.425961 8.646585 6.869733 48 H 7.043973 7.472174 8.564494 6.993480 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633062 6.826972 0.000000 19 C 1.381734 2.781346 7.990103 0.000000 20 C 2.750478 1.389601 8.157706 2.421299 0.000000 21 C 3.758077 4.310710 6.812299 4.515538 4.990887 22 C 6.652832 7.302863 1.365150 8.000029 8.562576 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907552 7.806803 1.474515 9.258153 9.173346 25 C 4.882515 4.336146 7.258637 5.549842 5.060486 26 C 9.118974 9.163334 2.508883 10.482213 10.525468 27 C 8.100492 7.582965 2.482650 9.404681 8.955328 28 C 10.311682 10.155807 3.777638 11.668604 11.532143 29 C 9.419438 8.749934 3.760813 10.707164 10.112908 30 C 10.450101 9.974534 4.269020 11.774559 11.348910 31 C 11.799228 11.195620 5.702844 13.109801 12.561105 32 H 2.730343 3.847398 4.308751 3.954220 4.807954 33 H 4.129572 4.489627 3.619953 5.458294 5.741314 34 H 2.886438 4.124121 4.769272 4.158717 5.113076 35 H 4.558239 3.852410 4.094869 5.580392 5.004148 36 H 3.371893 3.011334 5.346887 4.154559 3.853843 37 H 4.539825 4.635408 4.297726 5.500924 5.579130 38 H 4.019239 2.902833 4.940674 5.075032 4.221752 39 H 3.346577 1.082517 6.628931 3.863807 2.145903 40 H 2.150235 3.863638 8.634777 1.082349 3.406734 41 H 3.833452 2.163846 8.932691 3.394930 1.083091 42 H 3.696368 4.807718 7.076384 4.381806 5.368627 43 H 7.572339 8.342220 2.208862 8.907809 9.588275 44 H 5.767004 4.884366 7.970783 6.329746 5.514292 45 H 9.243731 9.554881 2.738303 10.607393 10.889562 46 H 7.335676 6.621388 2.669118 8.596813 7.983876 47 H 11.243934 11.186317 4.651801 12.608712 12.560758 48 H 9.755755 8.829150 4.627757 10.990573 10.160945 21 22 23 24 25 21 C 0.000000 22 C 6.877796 0.000000 23 C 5.057556 8.841452 0.000000 24 C 7.794955 2.536577 9.798865 0.000000 25 C 2.090439 7.684992 5.602175 7.940343 0.000000 26 C 8.857003 3.024693 11.097467 1.399334 9.079434 27 C 7.922887 3.767706 9.755932 1.398603 7.708946 28 C 9.882712 4.405923 12.201027 2.419729 9.891844 29 C 9.052153 4.948740 10.989671 2.419707 8.645868 30 C 9.974056 5.208875 12.155769 2.794667 9.697424 31 C 11.198699 6.619077 13.430801 4.228509 10.770621 32 H 4.946473 4.216075 4.823769 5.691126 6.037480 33 H 3.196439 3.838674 6.118601 4.634760 3.873736 34 H 2.646111 4.602981 5.098845 6.028126 4.138329 35 H 6.405436 4.860633 5.737950 4.898918 6.527635 36 H 6.158859 5.777566 4.330554 6.398317 6.582415 37 H 7.007855 4.626087 5.936654 5.362730 7.594300 38 H 3.697734 5.684344 5.121584 5.621478 3.161269 39 H 4.699157 7.294512 3.367809 7.439045 4.285027 40 H 5.021381 8.493845 2.159850 9.967297 6.293852 41 H 5.777356 9.439226 2.140006 9.853108 5.529355 42 H 1.080589 6.935180 5.160593 8.175315 3.149344 43 H 7.616471 1.079278 9.812373 2.940953 8.493883 44 H 3.134861 8.510265 6.188787 8.512313 1.080665 45 H 9.031857 2.728235 11.339627 2.159880 9.482207 46 H 7.297745 4.030395 8.850714 2.142379 6.971243 47 H 10.747645 5.066260 13.191202 3.402145 10.818993 48 H 9.357875 5.889136 11.141970 3.402306 8.719026 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420775 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140782 8.073323 7.518208 8.387592 33 H 5.729845 4.912649 6.821083 6.148400 7.004293 34 H 7.064843 6.465886 8.276930 7.770577 8.591742 35 H 6.222860 4.700744 7.164998 5.885053 7.023175 36 H 7.680227 6.374558 8.740135 7.612965 8.713958 37 H 6.504162 5.571655 7.605262 6.821185 7.746613 38 H 6.953978 5.251507 7.800873 6.323462 7.529352 39 H 8.825424 7.036141 9.710161 8.110571 9.395166 40 H 11.131893 10.222923 12.367284 11.552767 12.563533 41 H 11.230159 9.506849 12.165138 10.587588 11.875873 42 H 9.166801 8.467266 10.273057 9.652236 10.497017 43 H 2.914284 4.308198 4.247702 5.307130 5.285073 44 H 9.651558 8.130469 10.352796 8.945601 10.031749 45 H 1.083786 3.397239 2.129445 3.866892 3.382647 46 H 3.386362 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867058 2.145989 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323045 3.266360 0.000000 34 H 9.955424 2.609239 1.777474 0.000000 35 H 8.269959 3.056907 4.252499 4.737692 0.000000 36 H 9.998110 2.499121 4.718425 4.534224 1.773728 37 H 9.061807 2.475838 4.855543 4.874938 1.772308 38 H 8.696770 4.038325 2.602119 3.469906 3.476143 39 H 10.547024 4.309730 4.531628 4.586278 3.548045 40 H 13.925692 4.478120 6.132918 4.635866 6.449552 41 H 13.025597 5.787438 6.596934 6.114252 5.568007 42 H 11.768212 4.909008 3.577178 2.545421 6.839464 43 H 6.624425 5.149971 4.681320 5.387646 5.914984 44 H 11.007242 6.968969 4.770272 5.190432 7.125864 45 H 4.580118 6.836560 5.939380 7.089110 6.680799 46 H 4.595369 5.573772 4.417190 5.955173 3.853182 47 H 2.673004 8.950172 7.712412 9.118753 8.180595 48 H 2.673250 8.046658 6.631863 8.289517 6.106284 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979964 4.813311 0.000000 39 H 3.160097 4.704803 2.417812 0.000000 40 H 4.958591 6.145957 6.051969 4.946065 0.000000 41 H 4.520973 6.285799 4.772440 2.497971 4.292602 42 H 6.427915 7.183838 4.527287 5.369719 4.667913 43 H 6.811899 5.585121 6.679982 8.355049 9.333337 44 H 7.265416 8.341873 3.684974 4.668817 7.108449 45 H 7.984114 6.705859 7.484076 9.328869 11.167670 46 H 5.550968 4.970064 4.332544 6.017781 9.468325 47 H 9.722226 8.513543 8.833313 10.767380 13.269062 48 H 7.862478 7.240341 6.401317 8.083099 11.894701 41 42 43 44 45 41 H 0.000000 42 H 6.243827 0.000000 43 H 10.483843 7.600767 0.000000 44 H 5.794011 4.164927 9.321551 0.000000 45 H 11.664738 9.218076 2.254600 10.136902 0.000000 46 H 8.489364 7.909427 4.778120 7.366595 4.288357 47 H 13.215239 11.089551 4.697716 11.287689 2.452660 48 H 10.532389 10.049587 6.327489 8.897989 4.950725 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747189 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4851367776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 0.000003 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3542 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 3402 3186. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000709 -0.000002821 -0.000001764 2 9 0.000000501 -0.000002022 -0.000000315 3 9 -0.000000386 0.000001185 0.000000243 4 8 -0.000000381 0.000001459 0.000000639 5 7 -0.000000286 -0.000000315 0.000002126 6 7 -0.000000212 -0.000000693 -0.000001266 7 7 0.000000052 0.000000403 0.000003566 8 7 -0.000000153 -0.000000873 0.000005166 9 7 -0.000000408 0.000002053 -0.000000441 10 6 -0.000000004 -0.000000144 0.000000102 11 6 0.000000122 -0.000000157 -0.000001506 12 6 0.000000207 -0.000001367 0.000001128 13 6 -0.000000008 0.000000354 0.000000628 14 6 -0.000000150 0.000001061 -0.000002259 15 6 0.000000239 -0.000000508 -0.000001875 16 6 0.000000560 -0.000000577 -0.000000286 17 6 -0.000000326 0.000001747 0.000000462 18 6 0.000000685 -0.000000645 -0.000001201 19 6 -0.000000414 -0.000000460 -0.000000397 20 6 -0.000000324 0.000002031 0.000000436 21 6 0.000000160 -0.000001366 0.000003623 22 6 0.000000403 -0.000002559 -0.000002011 23 6 -0.000000005 0.000000832 0.000000734 24 6 0.000000019 -0.000000482 -0.000001324 25 6 0.000000050 -0.000000460 0.000004442 26 6 -0.000000008 -0.000001195 -0.000001711 27 6 -0.000000163 0.000000885 -0.000000401 28 6 0.000000206 -0.000000378 -0.000001742 29 6 -0.000000153 0.000001697 -0.000000713 30 6 -0.000000123 0.000000812 -0.000000600 31 6 -0.000000127 0.000001617 -0.000001012 32 1 0.000000157 -0.000001287 -0.000001675 33 1 0.000000197 -0.000001228 0.000001271 34 1 0.000000343 -0.000002150 0.000000974 35 1 -0.000000254 0.000001736 -0.000002142 36 1 -0.000000200 0.000001302 -0.000002465 37 1 0.000000103 0.000000547 -0.000003607 38 1 -0.000000286 0.000001446 0.000001484 39 1 -0.000000580 0.000002577 0.000000657 40 1 0.000000322 -0.000001279 -0.000000220 41 1 -0.000000542 0.000003083 0.000000838 42 1 0.000000340 -0.000002666 0.000003265 43 1 0.000000661 -0.000003316 -0.000001945 44 1 -0.000000461 0.000001107 0.000005479 45 1 0.000000495 -0.000002207 -0.000001933 46 1 -0.000000341 0.000001588 -0.000000641 47 1 0.000000240 -0.000001084 -0.000001637 48 1 -0.000000474 0.000002717 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005479 RMS 0.000001489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000102 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -1.82D-11 DEPred=-3.63D-11 R= 5.01D-01 Trust test= 5.01D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-9.53651650D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058869D-03 Quartic linear search produced a step of -0.33477. Iteration 1 RMS(Cart)= 0.00001801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 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-0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 -0.00000 0.00000 0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 0.00000 -0.00000 -0.00000 -0.00000 1.56096 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.419310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743819 2.565065 2 9 0 -3.543918 -1.092395 1.743305 3 9 0 -7.012260 -1.094049 -1.394664 4 8 0 -0.864936 0.257840 -1.278699 5 7 0 -2.114347 2.041050 0.697282 6 7 0 1.541057 -1.028288 0.241958 7 7 0 -1.823949 2.732783 -0.429200 8 7 0 -3.466232 3.759422 0.714494 9 7 0 8.629816 0.991772 -1.645818 10 6 0 -1.554006 -0.222500 -0.148053 11 6 0 -0.891253 -1.574424 0.258626 12 6 0 -1.417111 0.803480 1.000080 13 6 0 -3.033842 -0.459024 -0.479765 14 6 0 -0.807063 -2.534086 -0.932212 15 6 0 0.474439 -1.399995 0.874067 16 6 0 -3.958614 -0.880210 0.471241 17 6 0 -3.520148 -0.263887 -1.771322 18 6 0 2.646801 -0.984810 1.067094 19 6 0 -5.295198 -1.101248 0.199441 20 6 0 -4.854829 -0.472601 -2.096984 21 6 0 -3.095994 2.667822 1.360351 22 6 0 2.403127 -1.339560 2.362628 23 6 0 -5.719286 -0.887642 -1.100520 24 6 0 3.942758 -0.568977 0.499844 25 6 0 -2.662311 3.750479 -0.374500 26 6 0 5.123737 -0.629094 1.248048 27 6 0 4.000773 -0.101255 -0.816955 28 6 0 6.329853 -0.228314 0.701870 29 6 0 5.202484 0.301164 -1.373904 30 6 0 6.374310 0.240224 -0.615019 31 6 0 7.622253 0.655935 -1.185743 32 1 0 -1.536906 -2.014342 1.022444 33 1 0 -0.359608 1.030087 1.143015 34 1 0 -1.830304 0.414695 1.928991 35 1 0 -0.148688 -2.126424 -1.698763 36 1 0 -1.794588 -2.698517 -1.367346 37 1 0 -0.410362 -3.498496 -0.607884 38 1 0 -1.055017 1.212123 -1.357845 39 1 0 -2.820808 0.053043 -2.534422 40 1 0 -5.976132 -1.427368 0.974975 41 1 0 -5.224461 -0.319175 -3.103422 42 1 0 -3.498476 2.302285 2.294193 43 1 0 3.089271 -1.380401 3.194721 44 1 0 -2.688806 4.508220 -1.144542 45 1 0 5.108270 -0.998553 2.266798 46 1 0 3.087388 -0.056825 -1.396424 47 1 0 7.239432 -0.279260 1.288891 48 1 0 5.237977 0.663935 -2.394637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417489 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623902 4.258238 6.295288 0.000000 5 N 5.099302 3.599489 6.180180 2.940301 0.000000 6 N 2.557119 5.302369 8.708736 3.123351 4.794803 7 N 5.967992 4.723353 6.518845 2.786879 1.353436 8 N 7.173852 4.960305 6.370168 4.795898 2.186479 9 N 9.346070 12.807408 15.782530 9.530149 11.046635 10 C 3.869294 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077865 6.358526 2.391914 3.841879 12 C 3.690880 2.944492 6.375037 2.407375 1.452379 13 C 5.021825 2.367145 4.131357 2.419989 2.912264 14 C 3.907879 4.089895 6.386864 2.813939 5.029524 15 C 1.747039 4.122788 7.828882 3.029314 4.309740 16 C 5.222602 1.354674 3.584979 3.732063 3.462106 17 C 6.261436 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228470 9.968432 4.402183 5.653417 19 C 6.520804 2.334647 2.342973 4.864077 4.498855 20 C 7.398281 4.104930 2.352436 4.137921 4.651517 21 C 5.973679 3.806117 6.089246 4.213101 1.340199 22 C 1.716439 5.984312 10.140366 5.146959 5.882982 23 C 7.482400 3.586292 1.341979 4.990851 4.980453 24 C 3.982001 7.607265 11.130017 5.192375 6.598466 25 C 7.103085 5.358709 6.590314 4.030714 2.090724 26 C 4.704289 8.694146 12.429100 6.560130 7.734525 27 C 4.972036 8.028676 11.072771 4.900742 6.654103 28 C 6.077263 9.966071 13.533548 7.478234 8.743830 29 C 6.288567 9.389278 12.294186 6.068321 7.800835 30 C 6.761107 10.281479 13.475473 7.269625 8.776241 31 C 8.190991 11.675588 14.740253 8.497028 10.013277 32 H 2.769561 2.323300 6.055481 3.302971 4.109182 33 H 3.307874 3.873643 7.430312 2.591605 2.073604 34 H 3.421670 2.289601 6.338427 3.353478 2.059810 35 H 4.373719 4.944152 6.947437 2.524715 5.193524 36 H 4.778756 3.913558 5.458861 3.100349 5.179617 37 H 3.806137 4.597454 7.070039 3.842746 5.940842 38 H 5.232129 4.595929 6.388155 0.976243 2.456185 39 H 6.478031 4.487078 4.492565 2.333285 3.859426 40 H 6.916148 2.572587 2.607653 5.834664 5.198117 41 H 8.356034 5.187761 2.591623 4.761095 5.448745 42 H 5.871197 3.439389 6.122861 4.886803 2.129362 43 H 2.452215 6.796231 11.098891 6.191209 6.709782 44 H 8.040896 6.359070 7.080977 4.627119 3.131971 45 H 4.434233 8.668518 12.661859 7.058913 7.991794 46 H 4.900545 7.409758 10.152769 3.966577 5.986880 47 H 6.776525 10.823507 14.525015 8.518319 9.655414 48 H 7.110702 9.865543 12.416068 6.217376 8.094015 6 7 8 9 10 6 N 0.000000 7 N 5.091107 0.000000 8 N 6.943947 2.249249 0.000000 9 N 7.608866 10.667356 12.631126 0.000000 10 C 3.221927 2.980874 4.500700 10.364747 0.000000 11 C 2.492925 4.460388 5.940392 10.043059 1.559592 12 C 3.561023 2.435276 3.608053 10.391197 1.545828 13 C 4.666330 3.413800 4.405509 11.811241 1.534891 14 C 3.026510 5.387670 7.027878 10.099287 2.552696 15 C 1.294373 4.905196 6.494147 8.864567 2.558478 16 C 5.506440 4.292006 4.672023 12.901738 2.568706 17 C 5.500309 3.695730 4.729610 12.215321 2.549987 18 C 1.380366 6.003915 7.746047 6.860265 4.438972 19 C 6.836777 5.210044 5.218861 14.201822 3.858688 20 C 6.832773 4.716167 5.267128 13.571426 3.841395 21 C 6.034424 2.196545 1.321286 12.220508 3.606518 22 C 2.310259 6.499728 7.947663 7.763659 4.817701 23 C 7.384755 5.360205 5.474097 14.481929 4.324253 24 C 2.458789 6.709669 8.583370 5.385937 5.545649 25 C 6.394133 1.319677 1.353617 11.693539 4.130881 26 C 3.742616 7.898463 9.660814 4.826412 6.834228 27 C 2.833882 6.489184 8.544374 4.828019 5.596221 28 C 4.876889 8.748252 10.576649 3.505721 7.929542 29 C 4.217167 7.495065 9.563869 3.506777 6.886732 30 C 5.069898 8.570812 10.535114 2.591270 7.955524 31 C 6.469612 9.701360 11.670349 1.157428 9.276431 32 H 3.324954 4.972411 6.095366 10.932456 2.140340 33 H 2.943015 2.741410 4.157405 9.412163 2.159262 34 H 4.036627 3.306757 3.916435 11.069164 2.190084 35 H 2.797774 5.294355 7.174476 9.316013 2.829231 36 H 4.062763 5.511806 6.988092 11.061825 2.770418 37 H 3.260704 6.392105 7.985262 10.147149 3.500217 38 H 3.783968 1.940630 4.073976 9.691619 1.941837 39 H 5.282369 3.550590 4.970842 11.523351 2.715781 40 H 7.563380 6.043111 5.768036 15.035110 4.718909 41 H 7.580675 5.294279 5.856860 13.992290 4.713363 42 H 6.379755 3.225871 2.149358 12.819384 4.014981 43 H 3.352576 7.361442 8.691601 7.730179 5.837370 44 H 7.104016 2.100444 2.149675 11.862879 4.965931 45 H 4.101935 8.321474 9.928246 5.627721 7.128792 46 H 2.453400 5.730503 7.872081 5.646261 4.809201 47 H 5.841968 9.704077 11.456532 3.487292 8.910251 48 H 4.845871 7.616684 9.747410 3.488952 7.208601 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077196 0.000000 15 C 1.508080 2.906742 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825868 4.481563 17 C 3.570614 3.639053 1.393805 3.635758 4.923977 18 C 3.676832 4.440479 5.910916 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845309 5.816621 20 C 4.740554 4.799801 2.435483 4.689438 6.171572 21 C 4.906255 2.534603 3.628644 6.128205 5.434299 22 C 3.915983 4.587306 6.197997 4.752702 2.437069 23 C 5.062494 5.077511 2.789383 5.183535 6.521021 24 C 4.943356 5.555364 7.045897 5.336032 3.586066 25 C 5.647308 3.482067 4.227178 6.576377 6.158369 26 C 6.168688 6.700482 8.340285 6.599766 4.727592 27 C 5.221017 5.785640 7.051772 5.389548 4.120838 28 C 7.358862 7.821061 9.440777 7.676091 5.973974 29 C 6.581536 7.050330 8.319521 6.659458 5.504700 30 C 7.539536 7.976970 9.435070 7.705162 6.302077 31 C 8.918548 9.301059 10.737499 9.016312 7.717572 32 H 1.092618 2.820457 2.629917 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148506 2.583267 34 H 2.761980 1.088466 2.830899 4.234243 3.117340 35 H 2.165059 4.180549 3.548280 1.089608 2.745076 36 H 2.173335 4.243958 2.709037 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778456 3.760828 39 H 3.764698 3.876367 2.128195 3.649039 4.958605 40 H 5.137196 5.075627 3.422139 5.619739 6.451419 41 H 5.626341 5.709203 3.420811 5.397536 7.033210 42 H 5.096079 2.872842 3.941517 6.406549 5.613171 43 H 4.950037 5.467474 7.200229 5.791717 3.496165 44 H 6.496048 4.465614 5.023395 7.292470 6.999136 45 H 6.352846 6.887125 8.609801 6.898021 4.855229 46 H 4.568575 5.174347 6.202538 4.638864 3.713049 47 H 8.297405 8.728773 10.425958 8.646595 6.869735 48 H 7.043970 7.472200 8.564505 6.993463 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633061 6.826976 0.000000 19 C 1.381734 2.781346 7.990102 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758080 4.310708 6.812299 4.515540 4.990884 22 C 6.652827 7.302863 1.365150 8.000024 8.562575 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907551 7.806807 1.474515 9.258153 9.173350 25 C 4.882516 4.336142 7.258638 5.549843 5.060483 26 C 9.118969 9.163336 2.508883 10.482210 10.525470 27 C 8.100498 7.582975 2.482649 9.404686 8.955337 28 C 10.311679 10.155810 3.777638 11.668602 11.532146 29 C 9.419444 8.749944 3.760813 10.707170 10.112917 30 C 10.450103 9.974540 4.269020 11.774562 11.348916 31 C 11.799230 11.195628 5.702845 13.109805 12.561112 32 H 2.730339 3.847398 4.308751 3.954218 4.807953 33 H 4.129571 4.489626 3.619954 5.458294 5.741313 34 H 2.886437 4.124120 4.769271 4.158716 5.113074 35 H 4.558235 3.852408 4.094876 5.580388 5.004145 36 H 3.371892 3.011341 5.346889 4.154559 3.853849 37 H 4.539827 4.635413 4.297722 5.500927 5.579135 38 H 4.019240 2.902833 4.940678 5.075033 4.221752 39 H 3.346577 1.082517 6.628937 3.863807 2.145902 40 H 2.150235 3.863638 8.634774 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696371 4.807715 7.076383 4.381807 5.368624 43 H 7.572333 8.342219 2.208862 8.907803 9.588273 44 H 5.767005 4.884362 7.970785 6.329748 5.514289 45 H 9.243723 9.554881 2.738304 10.607387 10.889562 46 H 7.335686 6.621401 2.669118 8.596822 7.983888 47 H 11.243928 11.186317 4.651801 12.608708 12.560759 48 H 9.755764 8.829163 4.627757 10.990582 10.160957 21 22 23 24 25 21 C 0.000000 22 C 6.877791 0.000000 23 C 5.057556 8.841448 0.000000 24 C 7.794958 2.536578 9.798867 0.000000 25 C 2.090439 7.684987 5.602175 7.940347 0.000000 26 C 8.856989 3.024694 11.097467 1.399334 9.079420 27 C 7.922913 3.767707 9.755939 1.398602 7.708976 28 C 9.882702 4.405924 12.201028 2.419729 9.891834 29 C 9.052179 4.948742 10.989679 2.419708 8.645899 30 C 9.974065 5.208876 12.155774 2.794668 9.697435 31 C 11.198710 6.619079 13.430806 4.228510 10.770635 32 H 4.946474 4.216074 4.823767 5.691126 6.037479 33 H 3.196439 3.838670 6.118600 4.634763 3.873735 34 H 2.646111 4.602977 5.098842 6.028127 4.138328 35 H 6.405435 4.860640 5.737947 4.898924 6.527631 36 H 6.158863 5.777567 4.330556 6.398318 6.582418 37 H 7.007857 4.626085 5.936659 5.362723 7.594299 38 H 3.697733 5.684344 5.121585 5.621484 3.161267 39 H 4.699154 7.294514 3.367809 7.439053 4.285022 40 H 5.021384 8.493838 2.159851 9.967295 6.293854 41 H 5.777352 9.439226 2.140006 9.853113 5.529350 42 H 1.080589 6.935174 5.160591 8.175316 3.149344 43 H 7.616464 1.079278 9.812369 2.940954 8.493878 44 H 3.134861 8.510262 6.188786 8.512319 1.080665 45 H 9.031827 2.728235 11.339625 2.159880 9.482177 46 H 7.297789 4.030396 8.850724 2.142379 6.971293 47 H 10.747624 5.066260 13.191200 3.402144 10.818973 48 H 9.357915 5.889137 11.141980 3.402306 8.719074 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806907 6.140780 8.073324 7.518206 8.387591 33 H 5.729833 4.912671 6.821076 6.148420 7.004300 34 H 7.064833 6.465901 8.276923 7.770593 8.591747 35 H 6.222875 4.700736 7.165010 5.885046 7.023178 36 H 7.680236 6.374551 8.740143 7.612959 8.713959 37 H 6.504168 5.571630 7.605264 6.821161 7.746602 38 H 6.953975 5.251527 7.800872 6.323482 7.529361 39 H 8.825429 7.036154 9.710167 8.110584 9.395176 40 H 11.131887 10.222926 12.367279 11.552771 12.563533 41 H 11.230162 9.506858 12.165142 10.587598 11.875881 42 H 9.166786 8.467289 10.273046 9.652260 10.497024 43 H 2.914284 4.308201 4.247703 5.307133 5.285076 44 H 9.651544 8.130501 10.352788 8.945635 10.031762 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323053 3.266361 0.000000 34 H 9.955431 2.609240 1.777474 0.000000 35 H 8.269961 3.056907 4.252499 4.737692 0.000000 36 H 9.998111 2.499119 4.718428 4.534226 1.773728 37 H 9.061795 2.475840 4.855542 4.874940 1.772307 38 H 8.696780 4.038326 2.602120 3.469907 3.476142 39 H 10.547035 4.309732 4.531628 4.586278 3.548046 40 H 13.925694 4.478116 6.132917 4.635864 6.449548 41 H 13.025605 5.787437 6.596933 6.114250 5.568005 42 H 11.768221 4.909009 3.577176 2.545420 6.839462 43 H 6.624429 5.149969 4.681316 5.387640 5.914991 44 H 11.007258 6.968969 4.770271 5.190431 7.125859 45 H 4.580118 6.836564 5.939357 7.089090 6.680822 46 H 4.595369 5.573768 4.417228 5.955200 3.853160 47 H 2.673005 8.950173 7.712397 9.118739 8.180612 48 H 2.673250 8.046655 6.631893 8.289540 6.106268 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979970 4.813311 0.000000 39 H 3.160108 4.704810 2.417812 0.000000 40 H 4.958589 6.145960 6.051970 4.946065 0.000000 41 H 4.520980 6.285805 4.772439 2.497970 4.292602 42 H 6.427917 7.183840 4.527287 5.369716 4.667914 43 H 6.811899 5.585120 6.679983 8.355051 9.333328 44 H 7.265420 8.341871 3.684972 4.668811 7.108451 45 H 7.984130 6.705879 7.484066 9.328872 11.167662 46 H 5.550952 4.970025 4.332579 6.017798 9.468333 47 H 9.722237 8.513552 8.833307 10.767384 13.269055 48 H 7.862466 7.240307 6.401345 8.083114 11.894708 41 42 43 44 45 41 H 0.000000 42 H 6.243823 0.000000 43 H 10.483842 7.600759 0.000000 44 H 5.794006 4.164927 9.321547 0.000000 45 H 11.664740 9.218045 2.254597 10.136872 0.000000 46 H 8.489376 7.909466 4.778124 7.366648 4.288357 47 H 13.215242 11.089530 4.697716 11.287669 2.452659 48 H 10.532401 10.049623 6.327493 8.898042 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747192 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4850691765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3248 508. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3390 2503. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002673 -0.000001899 2 9 0.000000388 -0.000002018 -0.000000337 3 9 -0.000000181 0.000001184 0.000000342 4 8 -0.000000256 0.000001281 0.000000518 5 7 0.000000187 -0.000001031 0.000002749 6 7 0.000000117 -0.000000149 -0.000001240 7 7 -0.000000175 0.000000410 0.000003224 8 7 0.000000110 -0.000000950 0.000004644 9 7 -0.000000253 0.000002133 -0.000000627 10 6 0.000000065 0.000000098 0.000000163 11 6 0.000000126 -0.000000357 -0.000001394 12 6 0.000000203 -0.000001168 0.000001263 13 6 -0.000000025 0.000000404 0.000000144 14 6 -0.000000078 0.000000931 -0.000002454 15 6 0.000000298 -0.000000983 -0.000001511 16 6 0.000000005 -0.000000733 0.000000032 17 6 -0.000000401 0.000001717 0.000000424 18 6 0.000000120 -0.000001074 -0.000001542 19 6 0.000000103 -0.000000434 -0.000000012 20 6 -0.000000412 0.000001998 0.000000612 21 6 0.000000032 -0.000001420 0.000003532 22 6 0.000000566 -0.000002477 -0.000001820 23 6 -0.000000192 0.000000952 0.000000178 24 6 0.000000093 -0.000000396 -0.000001321 25 6 -0.000000397 0.000000362 0.000004806 26 6 0.000000376 -0.000001159 -0.000001575 27 6 -0.000000140 0.000001060 -0.000000876 28 6 0.000000183 -0.000000507 -0.000001535 29 6 -0.000000200 0.000001682 -0.000000520 30 6 -0.000000017 0.000000934 -0.000000963 31 6 -0.000000604 0.000001416 -0.000000546 32 1 0.000000269 -0.000001168 -0.000001753 33 1 0.000000179 -0.000001245 0.000001259 34 1 0.000000354 -0.000002151 0.000000909 35 1 -0.000000246 0.000001791 -0.000002144 36 1 -0.000000177 0.000001361 -0.000002433 37 1 0.000000014 0.000000615 -0.000003546 38 1 -0.000000334 0.000001371 0.000001614 39 1 -0.000000490 0.000002550 0.000000722 40 1 0.000000250 -0.000001293 -0.000000238 41 1 -0.000000594 0.000003064 0.000000807 42 1 0.000000363 -0.000002635 0.000003273 43 1 0.000000703 -0.000003307 -0.000001977 44 1 -0.000000388 0.000001047 0.000005442 45 1 0.000000487 -0.000002296 -0.000001990 46 1 -0.000000278 0.000001640 -0.000000539 47 1 0.000000240 -0.000001165 -0.000001665 48 1 -0.000000529 0.000002789 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005442 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000077 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 5.46D-12 DEPred=-1.42D-11 R=-3.84D-01 Trust test=-3.84D-01 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.61543340D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22956 0.77044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 -0.00000 0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 0.00000 3.24360 R3 2.55996 0.00000 -0.00000 0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.74460 0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 -0.00000 0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 0.00000 2.49383 R13 2.49687 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3.14100 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 0.00000 -0.00000 3.13832 D101 -3.13575 -0.00000 0.00000 0.00000 0.00000 -3.13575 D102 0.01326 0.00000 0.00000 -0.00000 0.00000 0.01326 D103 0.00513 -0.00000 0.00000 -0.00000 0.00000 0.00513 D104 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D105 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13683 D106 -0.00300 0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00406 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D108 3.13929 0.00000 -0.00000 0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13150 0.00000 -0.00000 0.00000 -0.00000 3.13150 D112 -0.00646 -0.00000 -0.00000 0.00000 -0.00000 -0.00646 D113 0.00066 0.00000 0.00000 -0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 -0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 0.00000 -0.00000 0.00000 3.14047 D116 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.920416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743824 2.565066 2 9 0 -3.543917 -1.092390 1.743309 3 9 0 -7.012262 -1.094049 -1.394657 4 8 0 -0.864936 0.257833 -1.278703 5 7 0 -2.114343 2.041051 0.697274 6 7 0 1.541055 -1.028289 0.241960 7 7 0 -1.823944 2.732780 -0.429212 8 7 0 -3.466222 3.759427 0.714482 9 7 0 8.629811 0.991787 -1.645812 10 6 0 -1.554005 -0.222503 -0.148054 11 6 0 -0.891254 -1.574427 0.258629 12 6 0 -1.417109 0.803481 1.000075 13 6 0 -3.033842 -0.459026 -0.479764 14 6 0 -0.807064 -2.534091 -0.932207 15 6 0 0.474438 -1.399998 0.874069 16 6 0 -3.958614 -0.880208 0.471244 17 6 0 -3.520149 -0.263893 -1.771322 18 6 0 2.646800 -0.984812 1.067095 19 6 0 -5.295199 -1.101245 0.199446 20 6 0 -4.854831 -0.472607 -2.096982 21 6 0 -3.095986 2.667829 1.360342 22 6 0 2.403127 -1.339564 2.362629 23 6 0 -5.719287 -0.887643 -1.100515 24 6 0 3.942756 -0.568976 0.499846 25 6 0 -2.662303 3.750478 -0.374514 26 6 0 5.123740 -0.629118 1.248041 27 6 0 4.000766 -0.101228 -0.816944 28 6 0 6.329855 -0.228335 0.701864 29 6 0 5.202476 0.301196 -1.373892 30 6 0 6.374306 0.240232 -0.615016 31 6 0 7.622249 0.655947 -1.185738 32 1 0 -1.536908 -2.014342 1.022448 33 1 0 -0.359605 1.030086 1.143009 34 1 0 -1.830302 0.414699 1.928987 35 1 0 -0.148689 -2.126433 -1.698759 36 1 0 -1.794589 -2.698523 -1.367341 37 1 0 -0.410364 -3.498502 -0.607876 38 1 0 -1.055016 1.212116 -1.357851 39 1 0 -2.820809 0.053034 -2.534423 40 1 0 -5.976133 -1.427362 0.974982 41 1 0 -5.224463 -0.319183 -3.103420 42 1 0 -3.498467 2.302295 2.294186 43 1 0 3.089272 -1.380404 3.194722 44 1 0 -2.688797 4.508216 -1.144558 45 1 0 5.108276 -0.998600 2.266783 46 1 0 3.087378 -0.056779 -1.396406 47 1 0 7.239437 -0.279300 1.288878 48 1 0 5.237965 0.663988 -2.394618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417490 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623905 4.258238 6.295288 0.000000 5 N 5.099307 3.599489 6.180181 2.940301 0.000000 6 N 2.557119 5.302367 8.708735 3.123350 4.794799 7 N 5.967996 4.723354 6.518845 2.786879 1.353436 8 N 7.173857 4.960307 6.370173 4.795898 2.186479 9 N 9.346069 12.807403 15.782529 9.530146 11.046621 10 C 3.869297 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077865 6.358526 2.391914 3.841879 12 C 3.690885 2.944492 6.375037 2.407375 1.452379 13 C 5.021827 2.367145 4.131357 2.419988 2.912264 14 C 3.907876 4.089896 6.386866 2.813938 5.029524 15 C 1.747038 4.122787 7.828882 3.029315 4.309740 16 C 5.222602 1.354674 3.584979 3.732063 3.462107 17 C 6.261437 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228468 9.968432 4.402184 5.653414 19 C 6.520804 2.334647 2.342973 4.864077 4.498856 20 C 7.398282 4.104930 2.352436 4.137920 4.651517 21 C 5.973684 3.806120 6.089250 4.213101 1.340199 22 C 1.716439 5.984312 10.140366 5.146961 5.882984 23 C 7.482400 3.586292 1.341979 4.990851 4.980454 24 C 3.982000 7.607262 11.130016 5.192374 6.598459 25 C 7.103090 5.358711 6.590317 4.030714 2.090724 26 C 4.704288 8.694147 12.429101 6.560133 7.734532 27 C 4.972035 8.028669 11.072769 4.900734 6.654079 28 C 6.077263 9.966071 13.533549 7.478236 8.743832 29 C 6.288566 9.389271 12.294184 6.068313 7.800811 30 C 6.761107 10.281475 13.475472 7.269623 8.776230 31 C 8.190990 11.675583 14.740252 8.497025 10.013264 32 H 2.769560 2.323300 6.055480 3.302971 4.109183 33 H 3.307879 3.873642 7.430312 2.591606 2.073604 34 H 3.421675 2.289600 6.338426 3.353478 2.059810 35 H 4.373716 4.944153 6.947440 2.524714 5.193524 36 H 4.778754 3.913560 5.458863 3.100347 5.179618 37 H 3.806133 4.597455 7.070040 3.842745 5.940842 38 H 5.232132 4.595929 6.388155 0.976243 2.456185 39 H 6.478033 4.487078 4.492565 2.333285 3.859426 40 H 6.916147 2.572587 2.607652 5.834664 5.198118 41 H 8.356035 5.187761 2.591623 4.761094 5.448746 42 H 5.871202 3.439392 6.122865 4.886804 2.129362 43 H 2.452215 6.796230 11.098891 6.191212 6.709784 44 H 8.040901 6.359072 7.080980 4.627119 3.131971 45 H 4.434233 8.668522 12.661860 7.058920 7.991812 46 H 4.900544 7.409748 10.152765 3.966562 5.986842 47 H 6.776525 10.823509 14.525016 8.518323 9.655424 48 H 7.110701 9.865533 12.416065 6.217365 8.093980 6 7 8 9 10 6 N 0.000000 7 N 5.091103 0.000000 8 N 6.943942 2.249249 0.000000 9 N 7.608866 10.667341 12.631106 0.000000 10 C 3.221925 2.980874 4.500701 10.364743 0.000000 11 C 2.492925 4.460388 5.940393 10.043059 1.559592 12 C 3.561019 2.435276 3.608053 10.391187 1.545828 13 C 4.666329 3.413801 4.405511 11.811237 1.534891 14 C 3.026512 5.387669 7.027879 10.099291 2.552696 15 C 1.294373 4.905196 6.494146 8.864567 2.558478 16 C 5.506439 4.292006 4.672027 12.901734 2.568706 17 C 5.500309 3.695730 4.729613 12.215319 2.549987 18 C 1.380366 6.003913 7.746043 6.860265 4.438972 19 C 6.836776 5.210045 5.218866 14.201819 3.858688 20 C 6.832773 4.716167 5.267132 13.571425 3.841395 21 C 6.034419 2.196545 1.321286 12.220490 3.606519 22 C 2.310259 6.499730 7.947664 7.763658 4.817702 23 C 7.384754 5.360206 5.474101 14.481927 4.324253 24 C 2.458788 6.709662 8.583362 5.385937 5.545647 25 C 6.394128 1.319677 1.353617 11.693520 4.130882 26 C 3.742615 7.898471 9.660821 4.826412 6.834230 27 C 2.833883 6.489158 8.544345 4.828019 5.596213 28 C 4.876889 8.748255 10.576650 3.505721 7.929543 29 C 4.217168 7.495038 9.563838 3.506777 6.886724 30 C 5.069898 8.570800 10.535098 2.591270 7.955520 31 C 6.469612 9.701346 11.670330 1.157428 9.276427 32 H 3.324954 4.972411 6.095368 10.932456 2.140340 33 H 2.943010 2.741410 4.157404 9.412151 2.159262 34 H 4.036623 3.306757 3.916435 11.069155 2.190084 35 H 2.797775 5.294353 7.174476 9.316017 2.829231 36 H 4.062764 5.511805 6.988095 11.061829 2.770418 37 H 3.260707 6.392104 7.985263 10.147156 3.500217 38 H 3.783965 1.940629 4.073976 9.691612 1.941837 39 H 5.282369 3.550590 4.970845 11.523350 2.715781 40 H 7.563379 6.043112 5.768041 15.035107 4.718909 41 H 7.580675 5.294280 5.856864 13.992290 4.713363 42 H 6.379751 3.225871 2.149358 12.819366 4.014982 43 H 3.352576 7.361444 8.691602 7.730177 5.837372 44 H 7.104011 2.100444 2.149676 11.862858 4.965932 45 H 4.101933 8.321493 9.928267 5.627721 7.128798 46 H 2.453403 5.730461 7.872036 5.646261 4.809187 47 H 5.841967 9.704088 11.456543 3.487292 8.910254 48 H 4.845873 7.616644 9.747364 3.488951 7.208590 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077196 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825869 4.481562 17 C 3.570614 3.639053 1.393805 3.635759 4.923977 18 C 3.676832 4.440477 5.910915 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845311 5.816621 20 C 4.740554 4.799802 2.435483 4.689438 6.171572 21 C 4.906256 2.534603 3.628646 6.128207 5.434298 22 C 3.915983 4.587308 6.197998 4.752701 2.437069 23 C 5.062494 5.077511 2.789383 5.183537 6.521021 24 C 4.943356 5.555359 7.045896 5.336033 3.586066 25 C 5.647308 3.482068 4.227179 6.576377 6.158368 26 C 6.168687 6.700487 8.340287 6.599761 4.727591 27 C 5.221018 5.785621 7.051767 5.389558 4.120839 28 C 7.358861 7.821062 9.440778 7.676088 5.973973 29 C 6.581537 7.050312 8.319515 6.659468 5.504701 30 C 7.539536 7.976961 9.435068 7.705165 6.302077 31 C 8.918548 9.301049 10.737497 9.016315 7.717572 32 H 1.092618 2.820457 2.629916 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148506 2.583266 34 H 2.761980 1.088466 2.830899 4.234243 3.117339 35 H 2.165059 4.180549 3.548281 1.089608 2.745075 36 H 2.173335 4.243958 2.709038 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734869 3.778455 3.760829 39 H 3.764698 3.876367 2.128195 3.649039 4.958606 40 H 5.137196 5.075627 3.422139 5.619741 6.451418 41 H 5.626341 5.709203 3.420811 5.397536 7.033211 42 H 5.096080 2.872843 3.941519 6.406552 5.613171 43 H 4.950038 5.467476 7.200229 5.791716 3.496165 44 H 6.496048 4.465614 5.023396 7.292469 6.999136 45 H 6.352844 6.887139 8.609805 6.898009 4.855227 46 H 4.568578 5.174318 6.202529 4.638883 3.713051 47 H 8.297403 8.728780 10.425960 8.646588 6.869734 48 H 7.043972 7.472175 8.564497 6.993478 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633059 6.826976 0.000000 19 C 1.381734 2.781346 7.990101 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758083 4.310711 6.812295 4.515544 4.990887 22 C 6.652826 7.302864 1.365150 8.000024 8.562575 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907550 7.806807 1.474515 9.258151 9.173349 25 C 4.882518 4.336144 7.258635 5.549846 5.060486 26 C 9.118970 9.163338 2.508882 10.482210 10.525471 27 C 8.100492 7.582972 2.482649 9.404682 8.955334 28 C 10.311679 10.155811 3.777638 11.668602 11.532147 29 C 9.419438 8.749941 3.760813 10.707166 10.112915 30 C 10.450100 9.974539 4.269020 11.774560 11.348915 31 C 11.799227 11.195626 5.702845 13.109802 12.561111 32 H 2.730339 3.847397 4.308751 3.954217 4.807952 33 H 4.129571 4.489626 3.619951 5.458293 5.741313 34 H 2.886436 4.124119 4.769269 4.158715 5.113073 35 H 4.558236 3.852410 4.094876 5.580390 5.004147 36 H 3.371894 3.011342 5.346889 4.154562 3.853850 37 H 4.539828 4.635413 4.297723 5.500928 5.579136 38 H 4.019240 2.902834 4.940678 5.075033 4.221753 39 H 3.346577 1.082517 6.628937 3.863807 2.145902 40 H 2.150235 3.863638 8.634773 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696374 4.807718 7.076379 4.381811 5.368627 43 H 7.572333 8.342220 2.208862 8.907803 9.588273 44 H 5.767007 4.884364 7.970782 6.329750 5.514292 45 H 9.243726 9.554884 2.738303 10.607389 10.889564 46 H 7.335677 6.621395 2.669118 8.596816 7.983883 47 H 11.243930 11.186320 4.651800 12.608709 12.560761 48 H 9.755756 8.829158 4.627757 10.990575 10.160953 21 22 23 24 25 21 C 0.000000 22 C 6.877792 0.000000 23 C 5.057559 8.841448 0.000000 24 C 7.794950 2.536578 9.798866 0.000000 25 C 2.090439 7.684989 5.602178 7.940340 0.000000 26 C 8.856995 3.024694 11.097467 1.399334 9.079427 27 C 7.922886 3.767706 9.755936 1.398602 7.708947 28 C 9.882704 4.405924 12.201028 2.419729 9.891837 29 C 9.052152 4.948741 10.989676 2.419707 8.645869 30 C 9.974051 5.208876 12.155773 2.794668 9.697421 31 C 11.198694 6.619079 13.430804 4.228510 10.770617 32 H 4.946476 4.216074 4.823766 5.691126 6.037480 33 H 3.196438 3.838672 6.118601 4.634757 3.873735 34 H 2.646112 4.602978 5.098842 6.028123 4.138329 35 H 6.405435 4.860638 5.737949 4.898924 6.527630 36 H 6.158865 5.777566 4.330558 6.398319 6.582419 37 H 7.007858 4.626083 5.936660 5.362726 7.594300 38 H 3.697733 5.684347 5.121585 5.621481 3.161266 39 H 4.699156 7.294516 3.367809 7.439053 4.285023 40 H 5.021388 8.493837 2.159851 9.967293 6.293856 41 H 5.777355 9.439227 2.140006 9.853113 5.529352 42 H 1.080589 6.935174 5.160595 8.175309 3.149344 43 H 7.616466 1.079278 9.812369 2.940954 8.493880 44 H 3.134861 8.510264 6.188789 8.512311 1.080665 45 H 9.031846 2.728236 11.339626 2.159880 9.482198 46 H 7.297748 4.030395 8.850719 2.142379 6.971248 47 H 10.747634 5.066260 13.191202 3.402144 10.818984 48 H 9.357875 5.889136 11.141976 3.402306 8.719029 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140781 8.073323 7.518208 8.387592 33 H 5.729839 4.912649 6.821078 6.148399 7.004290 34 H 7.064838 6.465885 8.276925 7.770576 8.591739 35 H 6.222868 4.700748 7.165006 5.885056 7.023181 36 H 7.680230 6.374560 8.740139 7.612968 8.713962 37 H 6.504160 5.571647 7.605259 6.821177 7.746608 38 H 6.953980 5.251512 7.800874 6.323467 7.529355 39 H 8.825431 7.036151 9.710169 8.110581 9.395175 40 H 11.131888 10.222922 12.367279 11.552766 12.563531 41 H 11.230164 9.506857 12.165143 10.587596 11.875881 42 H 9.166791 8.467264 10.273047 9.652233 10.497010 43 H 2.914285 4.308199 4.247704 5.307131 5.285075 44 H 9.651552 8.130471 10.352790 8.945602 10.031747 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323042 3.266362 0.000000 34 H 9.955422 2.609240 1.777474 0.000000 35 H 8.269964 3.056907 4.252498 4.737691 0.000000 36 H 9.998114 2.499119 4.718428 4.534226 1.773728 37 H 9.061801 2.475840 4.855541 4.874940 1.772307 38 H 8.696773 4.038326 2.602120 3.469906 3.476141 39 H 10.547034 4.309731 4.531629 4.586277 3.548047 40 H 13.925691 4.478116 6.132916 4.635863 6.449550 41 H 13.025605 5.787436 6.596933 6.114249 5.568007 42 H 11.768205 4.909012 3.577176 2.545421 6.839464 43 H 6.624427 5.149969 4.681318 5.387642 5.914990 44 H 11.007240 6.968969 4.770271 5.190431 7.125858 45 H 4.580118 6.836561 5.939374 7.089103 6.680809 46 H 4.595369 5.573771 4.417193 5.955175 3.853182 47 H 2.673005 8.950172 7.712406 9.118746 8.180604 48 H 2.673250 8.046657 6.631864 8.289517 6.106285 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979969 4.813310 0.000000 39 H 3.160106 4.704809 2.417813 0.000000 40 H 4.958592 6.145961 6.051970 4.946065 0.000000 41 H 4.520980 6.285806 4.772440 2.497970 4.292602 42 H 6.427921 7.183842 4.527287 5.369718 4.667919 43 H 6.811898 5.585118 6.679985 8.355053 9.333328 44 H 7.265420 8.341871 3.684971 4.668812 7.108454 45 H 7.984118 6.705860 7.484077 9.328875 11.167663 46 H 5.550969 4.970054 4.332552 6.017792 9.468326 47 H 9.722231 8.513542 8.833314 10.767387 13.269056 48 H 7.862480 7.240331 6.401323 8.083109 11.894702 41 42 43 44 45 41 H 0.000000 42 H 6.243826 0.000000 43 H 10.483843 7.600759 0.000000 44 H 5.794009 4.164927 9.321549 0.000000 45 H 11.664741 9.218064 2.254601 10.136894 0.000000 46 H 8.489373 7.909428 4.778121 7.366600 4.288357 47 H 13.215244 11.089539 4.697717 11.287681 2.452659 48 H 10.532399 10.049586 6.327491 8.897993 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747191 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4851987627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 62. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 3500 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 83. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2405 726. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000580 -0.000002671 -0.000001890 2 9 0.000000373 -0.000002026 -0.000000382 3 9 -0.000000224 0.000001182 0.000000320 4 8 -0.000000251 0.000001304 0.000000551 5 7 0.000000127 -0.000000792 0.000002668 6 7 0.000000062 -0.000000155 -0.000001320 7 7 -0.000000274 0.000000352 0.000003390 8 7 -0.000000088 -0.000000911 0.000004834 9 7 -0.000000358 0.000002081 -0.000000570 10 6 -0.000000047 0.000000065 0.000000165 11 6 0.000000097 -0.000000356 -0.000001422 12 6 0.000000172 -0.000001152 0.000001281 13 6 -0.000000073 0.000000360 0.000000191 14 6 -0.000000095 0.000000932 -0.000002445 15 6 0.000000237 -0.000000987 -0.000001501 16 6 0.000000138 -0.000000683 -0.000000070 17 6 -0.000000311 0.000001712 0.000000544 18 6 0.000000286 -0.000001055 -0.000001451 19 6 0.000000105 -0.000000449 -0.000000017 20 6 -0.000000401 0.000002022 0.000000551 21 6 0.000000146 -0.000001653 0.000003572 22 6 0.000000520 -0.000002482 -0.000001820 23 6 -0.000000206 0.000000922 0.000000288 24 6 0.000000136 -0.000000397 -0.000001273 25 6 -0.000000098 0.000000253 0.000004559 26 6 0.000000259 -0.000001129 -0.000001580 27 6 -0.000000158 0.000000995 -0.000000838 28 6 0.000000144 -0.000000509 -0.000001392 29 6 -0.000000284 0.000001642 -0.000000623 30 6 -0.000000104 0.000000898 -0.000000931 31 6 -0.000000286 0.000001537 -0.000000697 32 1 0.000000290 -0.000001153 -0.000001759 33 1 0.000000177 -0.000001254 0.000001252 34 1 0.000000378 -0.000002132 0.000000889 35 1 -0.000000248 0.000001785 -0.000002147 36 1 -0.000000158 0.000001366 -0.000002422 37 1 0.000000017 0.000000614 -0.000003551 38 1 -0.000000332 0.000001376 0.000001595 39 1 -0.000000507 0.000002565 0.000000706 40 1 0.000000248 -0.000001300 -0.000000239 41 1 -0.000000608 0.000003077 0.000000781 42 1 0.000000372 -0.000002595 0.000003227 43 1 0.000000686 -0.000003308 -0.000001999 44 1 -0.000000422 0.000001108 0.000005427 45 1 0.000000496 -0.000002226 -0.000001993 46 1 -0.000000277 0.000001592 -0.000000581 47 1 0.000000271 -0.000001106 -0.000001635 48 1 -0.000000509 0.000002740 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005427 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000013 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 3.23D-11 DEPred=-2.92D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.75117870D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89570 0.10430 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 0.00000 -0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 -0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 0.00000 -0.00000 0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 0.00000 0.00000 -0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 -0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 -0.00000 -0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 -0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 0.00000 0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 0.00000 0.00000 -0.00000 0.00000 1.91768 A19 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90045 A20 1.87173 0.00000 -0.00000 0.00000 0.00000 1.87173 A21 1.94785 0.00000 -0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 -0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 -0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 0.00000 0.00000 0.00000 0.00000 1.94246 A26 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 0.00000 -0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 -0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 -0.00000 0.00000 0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 -0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 -0.00000 0.00000 0.00000 1.89635 A35 1.89018 0.00000 -0.00000 0.00000 0.00000 1.89018 A36 1.98286 -0.00000 -0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 -0.00000 0.00000 0.00000 2.11027 A38 2.18972 0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 0.00000 -0.00000 0.00000 0.00000 2.07788 A40 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 0.00000 0.00000 0.00000 0.00000 2.16126 A42 2.13087 0.00000 -0.00000 0.00000 0.00000 2.13087 A43 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 -0.00000 -0.00000 0.00000 -0.00000 1.99996 A46 2.07484 0.00000 -0.00000 0.00000 0.00000 2.07484 A47 2.20837 0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 0.00000 -0.00000 0.00000 0.00000 2.04485 A49 2.11276 0.00000 -0.00000 0.00000 0.00000 2.11276 A50 2.12558 -0.00000 0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 -0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 -0.00000 0.00000 0.00000 2.12267 A53 2.09294 0.00000 -0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 -0.00000 -0.00000 0.00000 0.00000 1.92813 A55 2.14383 0.00000 -0.00000 -0.00000 -0.00000 2.14383 A56 2.21121 -0.00000 0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 0.00000 0.00000 -0.00000 0.00000 1.92338 A58 2.11000 -0.00000 -0.00000 0.00000 -0.00000 2.11000 A59 2.24979 -0.00000 0.00000 -0.00000 0.00000 2.24979 A60 2.06847 0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 0.00000 -0.00000 0.00000 0.00000 2.08345 A62 2.13127 -0.00000 -0.00000 -0.00000 -0.00000 2.13127 A63 2.12227 -0.00000 0.00000 -0.00000 0.00000 2.12227 A64 2.08630 0.00000 -0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 0.00000 -0.00000 0.00000 0.00000 2.07461 A66 1.99955 -0.00000 -0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A68 2.15804 -0.00000 -0.00000 -0.00000 -0.00000 2.15804 A69 2.10863 0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07412 -0.00000 -0.00000 0.00000 -0.00000 2.07412 A72 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10835 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0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.553462D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743822 2.565066 2 9 0 -3.543918 -1.092388 1.743309 3 9 0 -7.012261 -1.094050 -1.394659 4 8 0 -0.864936 0.257835 -1.278702 5 7 0 -2.114344 2.041052 0.697275 6 7 0 1.541056 -1.028287 0.241960 7 7 0 -1.823946 2.732781 -0.429210 8 7 0 -3.466228 3.759425 0.714483 9 7 0 8.629812 0.991783 -1.645814 10 6 0 -1.554005 -0.222502 -0.148054 11 6 0 -0.891254 -1.574425 0.258629 12 6 0 -1.417109 0.803482 1.000076 13 6 0 -3.033842 -0.459026 -0.479764 14 6 0 -0.807064 -2.534090 -0.932207 15 6 0 0.474438 -1.399996 0.874069 16 6 0 -3.958614 -0.880207 0.471244 17 6 0 -3.520148 -0.263893 -1.771322 18 6 0 2.646801 -0.984811 1.067095 19 6 0 -5.295199 -1.101245 0.199445 20 6 0 -4.854830 -0.472607 -2.096983 21 6 0 -3.095990 2.667827 1.360343 22 6 0 2.403128 -1.339564 2.362629 23 6 0 -5.719286 -0.887643 -1.100516 24 6 0 3.942757 -0.568976 0.499845 25 6 0 -2.662307 3.750477 -0.374512 26 6 0 5.123740 -0.629117 1.248041 27 6 0 4.000767 -0.101230 -0.816945 28 6 0 6.329856 -0.228335 0.701864 29 6 0 5.202477 0.301193 -1.373893 30 6 0 6.374307 0.240230 -0.615017 31 6 0 7.622250 0.655944 -1.185739 32 1 0 -1.536907 -2.014341 1.022448 33 1 0 -0.359605 1.030088 1.143009 34 1 0 -1.830301 0.414700 1.928989 35 1 0 -0.148689 -2.126431 -1.698759 36 1 0 -1.794589 -2.698521 -1.367341 37 1 0 -0.410364 -3.498500 -0.607876 38 1 0 -1.055017 1.212118 -1.357850 39 1 0 -2.820808 0.053034 -2.534423 40 1 0 -5.976133 -1.427361 0.974981 41 1 0 -5.224461 -0.319184 -3.103421 42 1 0 -3.498471 2.302292 2.294187 43 1 0 3.089273 -1.380405 3.194722 44 1 0 -2.688802 4.508216 -1.144556 45 1 0 5.108276 -0.998598 2.266783 46 1 0 3.087379 -0.056782 -1.396407 47 1 0 7.239437 -0.279299 1.288878 48 1 0 5.237966 0.663984 -2.394619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417491 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623905 4.258238 6.295287 0.000000 5 N 5.099307 3.599488 6.180181 2.940301 0.000000 6 N 2.557119 5.302369 8.708735 3.123350 4.794799 7 N 5.967996 4.723352 6.518845 2.786880 1.353436 8 N 7.173857 4.960303 6.370169 4.795898 2.186479 9 N 9.346069 12.807405 15.782529 9.530147 11.046625 10 C 3.869296 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690884 2.944492 6.375038 2.407375 1.452379 13 C 5.021827 2.367145 4.131357 2.419988 2.912264 14 C 3.907877 4.089897 6.386865 2.813938 5.029524 15 C 1.747038 4.122789 7.828882 3.029315 4.309740 16 C 5.222603 1.354674 3.584979 3.732063 3.462106 17 C 6.261437 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228469 9.968432 4.402184 5.653416 19 C 6.520805 2.334647 2.342973 4.864077 4.498855 20 C 7.398282 4.104930 2.352436 4.137920 4.651518 21 C 5.973683 3.806116 6.089247 4.213101 1.340199 22 C 1.716439 5.984313 10.140366 5.146961 5.882985 23 C 7.482400 3.586292 1.341979 4.990851 4.980453 24 C 3.982000 7.607264 11.130016 5.192375 6.598462 25 C 7.103090 5.358708 6.590314 4.030714 2.090724 26 C 4.704288 8.694148 12.429101 6.560134 7.734534 27 C 4.972036 8.028671 11.072769 4.900735 6.654083 28 C 6.077263 9.966072 13.533549 7.478237 8.743835 29 C 6.288566 9.389272 12.294184 6.068314 7.800815 30 C 6.761107 10.281476 13.475472 7.269624 8.776233 31 C 8.190990 11.675585 14.740252 8.497026 10.013268 32 H 2.769561 2.323301 6.055480 3.302971 4.109183 33 H 3.307879 3.873643 7.430312 2.591605 2.073604 34 H 3.421674 2.289601 6.338427 3.353478 2.059810 35 H 4.373717 4.944154 6.947439 2.524714 5.193524 36 H 4.778754 3.913561 5.458862 3.100347 5.179617 37 H 3.806134 4.597456 7.070039 3.842745 5.940842 38 H 5.232132 4.595929 6.388155 0.976243 2.456185 39 H 6.478032 4.487078 4.492565 2.333284 3.859428 40 H 6.916148 2.572587 2.607652 5.834664 5.198117 41 H 8.356034 5.187761 2.591623 4.761094 5.448747 42 H 5.871201 3.439387 6.122862 4.886803 2.129362 43 H 2.452215 6.796232 11.098891 6.191212 6.709786 44 H 8.040901 6.359069 7.080977 4.627119 3.131972 45 H 4.434233 8.668523 12.661860 7.058920 7.991813 46 H 4.900544 7.409750 10.152765 3.966564 5.986847 47 H 6.776525 10.823510 14.525016 8.518324 9.655426 48 H 7.110701 9.865535 12.416065 6.217366 8.093985 6 7 8 9 10 6 N 0.000000 7 N 5.091104 0.000000 8 N 6.943944 2.249249 0.000000 9 N 7.608866 10.667346 12.631113 0.000000 10 C 3.221925 2.980874 4.500700 10.364744 0.000000 11 C 2.492925 4.460388 5.940392 10.043059 1.559592 12 C 3.561019 2.435276 3.608053 10.391189 1.545828 13 C 4.666329 3.413800 4.405509 11.811238 1.534891 14 C 3.026512 5.387670 7.027878 10.099290 2.552696 15 C 1.294373 4.905197 6.494147 8.864567 2.558478 16 C 5.506439 4.292005 4.672023 12.901735 2.568706 17 C 5.500308 3.695731 4.729612 12.215319 2.549987 18 C 1.380366 6.003915 7.746046 6.860265 4.438972 19 C 6.836776 5.210044 5.218861 14.201820 3.858688 20 C 6.832773 4.716167 5.267129 13.571425 3.841395 21 C 6.034420 2.196545 1.321286 12.220496 3.606518 22 C 2.310259 6.499732 7.947667 7.763658 4.817703 23 C 7.384754 5.360205 5.474097 14.481928 4.324253 24 C 2.458788 6.709666 8.583366 5.385936 5.545648 25 C 6.394129 1.319677 1.353617 11.693527 4.130881 26 C 3.742615 7.898473 9.660825 4.826412 6.834230 27 C 2.833883 6.489163 8.544351 4.828019 5.596214 28 C 4.876889 8.748258 10.576655 3.505721 7.929543 29 C 4.217168 7.495043 9.563845 3.506777 6.886726 30 C 5.069898 8.570805 10.535105 2.591270 7.955521 31 C 6.469612 9.701351 11.670337 1.157428 9.276428 32 H 3.324954 4.972411 6.095367 10.932456 2.140340 33 H 2.943010 2.741410 4.157405 9.412154 2.159262 34 H 4.036623 3.306757 3.916435 11.069156 2.190084 35 H 2.797775 5.294354 7.174476 9.316016 2.829231 36 H 4.062764 5.511805 6.988093 11.061828 2.770418 37 H 3.260707 6.392105 7.985262 10.147155 3.500217 38 H 3.783966 1.940630 4.073976 9.691614 1.941837 39 H 5.282368 3.550592 4.970845 11.523350 2.715781 40 H 7.563379 6.043111 5.768035 15.035108 4.718910 41 H 7.580674 5.294281 5.856862 13.992289 4.713363 42 H 6.379751 3.225871 2.149358 12.819372 4.014981 43 H 3.352576 7.361447 8.691606 7.730177 5.837372 44 H 7.104013 2.100444 2.149676 11.862866 4.965931 45 H 4.101933 8.321495 9.928269 5.627721 7.128798 46 H 2.453403 5.730466 7.872042 5.646261 4.809189 47 H 5.841967 9.704091 11.456548 3.487292 8.910254 48 H 4.845873 7.616651 9.747372 3.488951 7.208592 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077196 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825869 4.481563 17 C 3.570614 3.639054 1.393805 3.635757 4.923976 18 C 3.676832 4.440478 5.910915 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845311 5.816621 20 C 4.740553 4.799802 2.435483 4.689437 6.171572 21 C 4.906255 2.534603 3.628644 6.128205 5.434299 22 C 3.915983 4.587309 6.197998 4.752701 2.437069 23 C 5.062494 5.077512 2.789383 5.183536 6.521021 24 C 4.943356 5.555361 7.045896 5.336032 3.586066 25 C 5.647308 3.482068 4.227178 6.576377 6.158369 26 C 6.168687 6.700488 8.340287 6.599761 4.727591 27 C 5.221018 5.785624 7.051767 5.389557 4.120839 28 C 7.358861 7.821064 9.440778 7.676087 5.973974 29 C 6.581537 7.050315 8.319516 6.659467 5.504701 30 C 7.539536 7.976963 9.435069 7.705164 6.302077 31 C 8.918547 9.301052 10.737497 9.016314 7.717572 32 H 1.092618 2.820457 2.629916 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148506 2.583267 34 H 2.761979 1.088466 2.830900 4.234243 3.117339 35 H 2.165059 4.180549 3.548281 1.089608 2.745075 36 H 2.173335 4.243958 2.709037 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778455 3.760829 39 H 3.764697 3.876368 2.128195 3.649037 4.958605 40 H 5.137196 5.075627 3.422139 5.619741 6.451419 41 H 5.626340 5.709204 3.420811 5.397535 7.033210 42 H 5.096078 2.872842 3.941517 6.406550 5.613170 43 H 4.950038 5.467477 7.200230 5.791715 3.496165 44 H 6.496048 4.465614 5.023395 7.292469 6.999137 45 H 6.352844 6.887139 8.609805 6.898009 4.855227 46 H 4.568578 5.174321 6.202530 4.638881 3.713051 47 H 8.297403 8.728781 10.425961 8.646588 6.869734 48 H 7.043972 7.472178 8.564498 6.993477 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633060 6.826975 0.000000 19 C 1.381734 2.781346 7.990102 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758080 4.310710 6.812297 4.515540 4.990886 22 C 6.652827 7.302864 1.365150 8.000025 8.562575 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907550 7.806807 1.474515 9.258152 9.173349 25 C 4.882515 4.336144 7.258637 5.549842 5.060484 26 C 9.118971 9.163337 2.508882 10.482211 10.525471 27 C 8.100493 7.582972 2.482649 9.404682 8.955334 28 C 10.311680 10.155811 3.777638 11.668603 11.532146 29 C 9.419439 8.749941 3.760813 10.707167 10.112915 30 C 10.450101 9.974539 4.269020 11.774560 11.348915 31 C 11.799228 11.195626 5.702845 13.109803 12.561111 32 H 2.730339 3.847397 4.308751 3.954217 4.807952 33 H 4.129571 4.489626 3.619953 5.458294 5.741313 34 H 2.886437 4.124121 4.769269 4.158716 5.113074 35 H 4.558236 3.852408 4.094876 5.580390 5.004146 36 H 3.371894 3.011340 5.346889 4.154561 3.853848 37 H 4.539828 4.635412 4.297722 5.500928 5.579134 38 H 4.019240 2.902833 4.940679 5.075033 4.221752 39 H 3.346577 1.082517 6.628937 3.863807 2.145902 40 H 2.150235 3.863638 8.634774 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696370 4.807717 7.076381 4.381807 5.368626 43 H 7.572334 8.342220 2.208862 8.907804 9.588274 44 H 5.767004 4.884363 7.970785 6.329747 5.514290 45 H 9.243727 9.554883 2.738303 10.607390 10.889564 46 H 7.335678 6.621395 2.669118 8.596816 7.983883 47 H 11.243931 11.186319 4.651801 12.608710 12.560761 48 H 9.755757 8.829158 4.627757 10.990576 10.160953 21 22 23 24 25 21 C 0.000000 22 C 6.877794 0.000000 23 C 5.057557 8.841449 0.000000 24 C 7.794954 2.536578 9.798867 0.000000 25 C 2.090439 7.684992 5.602175 7.940344 0.000000 26 C 8.856998 3.024694 11.097467 1.399334 9.079431 27 C 7.922891 3.767706 9.755936 1.398602 7.708953 28 C 9.882707 4.405924 12.201028 2.419729 9.891841 29 C 9.052157 4.948741 10.989676 2.419707 8.645875 30 C 9.974056 5.208876 12.155773 2.794668 9.697427 31 C 11.198699 6.619079 13.430805 4.228510 10.770624 32 H 4.946474 4.216074 4.823766 5.691126 6.037479 33 H 3.196439 3.838674 6.118601 4.634759 3.873735 34 H 2.646111 4.602978 5.098843 6.028123 4.138328 35 H 6.405435 4.860638 5.737948 4.898924 6.527631 36 H 6.158863 5.777566 4.330557 6.398319 6.582418 37 H 7.007857 4.626083 5.936659 5.362725 7.594299 38 H 3.697733 5.684348 5.121584 5.621483 3.161267 39 H 4.699156 7.294515 3.367809 7.439052 4.285024 40 H 5.021383 8.493838 2.159851 9.967294 6.293853 41 H 5.777354 9.439227 2.140006 9.853112 5.529351 42 H 1.080589 6.935176 5.160592 8.175312 3.149344 43 H 7.616468 1.079278 9.812369 2.940954 8.493883 44 H 3.134861 8.510266 6.188786 8.512316 1.080665 45 H 9.031848 2.728236 11.339627 2.159880 9.482200 46 H 7.297753 4.030395 8.850719 2.142379 6.971254 47 H 10.747637 5.066260 13.191202 3.402144 10.818989 48 H 9.357882 5.889136 11.141976 3.402306 8.719037 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806906 6.140781 8.073323 7.518208 8.387592 33 H 5.729841 4.912652 6.821080 6.148402 7.004292 34 H 7.064838 6.465887 8.276925 7.770578 8.591741 35 H 6.222868 4.700746 7.165005 5.885055 7.023180 36 H 7.680230 6.374559 8.740139 7.612967 8.713961 37 H 6.504160 5.571645 7.605259 6.821175 7.746607 38 H 6.953981 5.251515 7.800876 6.323470 7.529357 39 H 8.825430 7.036150 9.710168 8.110581 9.395175 40 H 11.131889 10.222923 12.367280 11.552767 12.563532 41 H 11.230163 9.506856 12.165143 10.587596 11.875881 42 H 9.166794 8.467268 10.273051 9.652239 10.497015 43 H 2.914285 4.308199 4.247704 5.307131 5.285075 44 H 9.651556 8.130477 10.352795 8.945610 10.031753 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323044 3.266362 0.000000 34 H 9.955423 2.609240 1.777474 0.000000 35 H 8.269963 3.056907 4.252498 4.737691 0.000000 36 H 9.998113 2.499119 4.718428 4.534226 1.773728 37 H 9.061800 2.475840 4.855541 4.874940 1.772307 38 H 8.696776 4.038326 2.602120 3.469907 3.476141 39 H 10.547033 4.309730 4.531629 4.586278 3.548045 40 H 13.925692 4.478116 6.132917 4.635864 6.449550 41 H 13.025605 5.787436 6.596933 6.114251 5.568006 42 H 11.768211 4.909009 3.577177 2.545420 6.839462 43 H 6.624427 5.149969 4.681320 5.387642 5.914989 44 H 11.007247 6.968969 4.770271 5.190431 7.125859 45 H 4.580118 6.836561 5.939374 7.089103 6.680810 46 H 4.595369 5.573771 4.417196 5.955177 3.853180 47 H 2.673005 8.950172 7.712407 9.118746 8.180604 48 H 2.673250 8.046657 6.631867 8.289520 6.106283 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979969 4.813310 0.000000 39 H 3.160105 4.704808 2.417813 0.000000 40 H 4.958592 6.145961 6.051969 4.946065 0.000000 41 H 4.520978 6.285804 4.772439 2.497970 4.292602 42 H 6.427918 7.183840 4.527287 5.369717 4.667914 43 H 6.811898 5.585117 6.679986 8.355052 9.333329 44 H 7.265419 8.341871 3.684972 4.668813 7.108450 45 H 7.984119 6.705861 7.484077 9.328874 11.167664 46 H 5.550968 4.970051 4.332555 6.017791 9.468327 47 H 9.722230 8.513542 8.833315 10.767386 13.269057 48 H 7.862479 7.240329 6.401326 8.083109 11.894703 41 42 43 44 45 41 H 0.000000 42 H 6.243825 0.000000 43 H 10.483843 7.600762 0.000000 44 H 5.794007 4.164927 9.321552 0.000000 45 H 11.664741 9.218065 2.254600 10.136896 0.000000 46 H 8.489372 7.909433 4.778121 7.366607 4.288357 47 H 13.215243 11.089542 4.697717 11.287686 2.452659 48 H 10.532398 10.049592 6.327491 8.898002 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747192 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4851804605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 1530. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1530. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 2832 2486. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 1 cycles NFock= 1 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002861 -0.000001898 2 9 0.000000439 -0.000002062 -0.000000354 3 9 -0.000000216 0.000001219 0.000000355 4 8 -0.000000263 0.000001287 0.000000520 5 7 0.000000044 -0.000001052 0.000002585 6 7 0.000000098 -0.000000347 -0.000001248 7 7 -0.000000321 0.000000209 0.000003236 8 7 0.000000300 -0.000000761 0.000004749 9 7 -0.000000418 0.000002155 -0.000000496 10 6 0.000000060 0.000000103 0.000000142 11 6 0.000000132 -0.000000333 -0.000001369 12 6 0.000000144 -0.000001175 0.000001228 13 6 -0.000000054 0.000000352 0.000000221 14 6 -0.000000077 0.000000933 -0.000002435 15 6 0.000000302 -0.000000827 -0.000001567 16 6 0.000000083 -0.000000693 -0.000000006 17 6 -0.000000444 0.000001744 0.000000391 18 6 0.000000216 -0.000001067 -0.000001531 19 6 0.000000044 -0.000000450 -0.000000064 20 6 -0.000000386 0.000002043 0.000000591 21 6 0.000000106 -0.000001377 0.000003577 22 6 0.000000524 -0.000002319 -0.000001828 23 6 -0.000000174 0.000000912 0.000000257 24 6 0.000000079 -0.000000421 -0.000001332 25 6 -0.000000326 0.000000316 0.000004754 26 6 0.000000289 -0.000001218 -0.000001622 27 6 -0.000000167 0.000001042 -0.000000782 28 6 0.000000166 -0.000000563 -0.000001363 29 6 -0.000000399 0.000001709 -0.000000613 30 6 -0.000000171 0.000000882 -0.000000865 31 6 -0.000000108 0.000001547 -0.000000827 32 1 0.000000264 -0.000001175 -0.000001734 33 1 0.000000193 -0.000001268 0.000001266 34 1 0.000000337 -0.000002150 0.000000914 35 1 -0.000000249 0.000001784 -0.000002146 36 1 -0.000000179 0.000001360 -0.000002428 37 1 0.000000019 0.000000612 -0.000003550 38 1 -0.000000311 0.000001388 0.000001604 39 1 -0.000000504 0.000002569 0.000000721 40 1 0.000000264 -0.000001302 -0.000000231 41 1 -0.000000599 0.000003087 0.000000815 42 1 0.000000363 -0.000002615 0.000003311 43 1 0.000000690 -0.000003272 -0.000001966 44 1 -0.000000382 0.000001054 0.000005451 45 1 0.000000502 -0.000002272 -0.000001989 46 1 -0.000000254 0.000001610 -0.000000559 47 1 0.000000276 -0.000001122 -0.000001650 48 1 -0.000000498 0.000002785 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005451 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000120 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 Trust test= 0.00D+00 RLast= 9.07D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-4.05602062D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08262 0.91738 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 0.00000 -0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 -0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 -0.00000 0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R24 2.63006 0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 -0.00000 0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14047 D116 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.379468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747301 -1.743829 2.565063 2 9 0 -3.543915 -1.092392 1.743309 3 9 0 -7.012265 -1.094046 -1.394651 4 8 0 -0.864937 0.257829 -1.278706 5 7 0 -2.114338 2.041050 0.697271 6 7 0 1.541054 -1.028291 0.241958 7 7 0 -1.823941 2.732777 -0.429216 8 7 0 -3.466211 3.759432 0.714483 9 7 0 8.629809 0.991797 -1.645807 10 6 0 -1.554006 -0.222505 -0.148057 11 6 0 -0.891255 -1.574430 0.258626 12 6 0 -1.417106 0.803479 1.000072 13 6 0 -3.033843 -0.459028 -0.479764 14 6 0 -0.807066 -2.534094 -0.932210 15 6 0 0.474437 -1.400001 0.874066 16 6 0 -3.958614 -0.880209 0.471245 17 6 0 -3.520152 -0.263893 -1.771321 18 6 0 2.646799 -0.984814 1.067095 19 6 0 -5.295199 -1.101245 0.199449 20 6 0 -4.854835 -0.472605 -2.096979 21 6 0 -3.095977 2.667832 1.360342 22 6 0 2.403126 -1.339569 2.362627 23 6 0 -5.719290 -0.887641 -1.100511 24 6 0 3.942755 -0.568977 0.499846 25 6 0 -2.662296 3.750478 -0.374516 26 6 0 5.123737 -0.629112 1.248044 27 6 0 4.000765 -0.101231 -0.816945 28 6 0 6.329852 -0.228327 0.701868 29 6 0 5.202475 0.301195 -1.373891 30 6 0 6.374304 0.240236 -0.615013 31 6 0 7.622246 0.655955 -1.185734 32 1 0 -1.536909 -2.014345 1.022445 33 1 0 -0.359602 1.030082 1.143005 34 1 0 -1.830300 0.414698 1.928985 35 1 0 -0.148690 -2.126436 -1.698762 36 1 0 -1.794591 -2.698524 -1.367345 37 1 0 -0.410367 -3.498505 -0.607879 38 1 0 -1.055017 1.212112 -1.357855 39 1 0 -2.820813 0.053034 -2.534423 40 1 0 -5.976132 -1.427361 0.974986 41 1 0 -5.224468 -0.319180 -3.103416 42 1 0 -3.498457 2.302301 2.294189 43 1 0 3.089270 -1.380411 3.194720 44 1 0 -2.688790 4.508216 -1.144560 45 1 0 5.108273 -0.998591 2.266787 46 1 0 3.087378 -0.056787 -1.396408 47 1 0 7.239433 -0.279287 1.288883 48 1 0 5.237965 0.663985 -2.394618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417486 0.000000 3 F 8.735698 4.677205 0.000000 4 O 4.623906 4.258238 6.295288 0.000000 5 N 5.099308 3.599492 6.180182 2.940300 0.000000 6 N 2.557119 5.302365 8.708736 3.123351 4.794795 7 N 5.967997 4.723356 6.518845 2.786878 1.353436 8 N 7.173856 4.960314 6.370179 4.795899 2.186479 9 N 9.346069 12.807400 15.782531 9.530145 11.046612 10 C 3.869297 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077864 6.358526 2.391914 3.841879 12 C 3.690885 2.944493 6.375037 2.407375 1.452379 13 C 5.021826 2.367145 4.131357 2.419988 2.912265 14 C 3.907876 4.089896 6.386868 2.813937 5.029524 15 C 1.747038 4.122785 7.828882 3.029316 4.309739 16 C 5.222600 1.354674 3.584979 3.732063 3.462109 17 C 6.261437 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228465 9.968432 4.402185 5.653410 19 C 6.520802 2.334647 2.342973 4.864077 4.498858 20 C 7.398281 4.104930 2.352436 4.137920 4.651517 21 C 5.973683 3.806126 6.089255 4.213102 1.340199 22 C 1.716439 5.984308 10.140365 5.146963 5.882982 23 C 7.482398 3.586292 1.341979 4.990851 4.980454 24 C 3.982000 7.607259 11.130017 5.192375 6.598454 25 C 7.103090 5.358715 6.590320 4.030714 2.090724 26 C 4.704288 8.694142 12.429101 6.560133 7.734523 27 C 4.972036 8.028667 11.072771 4.900735 6.654075 28 C 6.077263 9.966067 13.533549 7.478236 8.743823 29 C 6.288566 9.389268 12.294186 6.068314 7.800806 30 C 6.761107 10.281471 13.475473 7.269623 8.776222 31 C 8.190990 11.675580 14.740253 8.497025 10.013255 32 H 2.769560 2.323299 6.055479 3.302971 4.109184 33 H 3.307879 3.873643 7.430312 2.591606 2.073604 34 H 3.421675 2.289601 6.338425 3.353478 2.059810 35 H 4.373716 4.944153 6.947444 2.524713 5.193523 36 H 4.778754 3.913562 5.458866 3.100345 5.179618 37 H 3.806133 4.597455 7.070042 3.842744 5.940842 38 H 5.232134 4.595930 6.388155 0.976243 2.456185 39 H 6.478033 4.487078 4.492565 2.333285 3.859425 40 H 6.916144 2.572587 2.607652 5.834664 5.198120 41 H 8.356035 5.187761 2.591623 4.761094 5.448745 42 H 5.871201 3.439400 6.122871 4.886805 2.129362 43 H 2.452215 6.796226 11.098889 6.191214 6.709783 44 H 8.040902 6.359075 7.080983 4.627118 3.131972 45 H 4.434233 8.668517 12.661859 7.058920 7.991803 46 H 4.900544 7.409747 10.152768 3.966564 5.986841 47 H 6.776525 10.823504 14.525016 8.518323 9.655413 48 H 7.110701 9.865531 12.416068 6.217366 8.093976 6 7 8 9 10 6 N 0.000000 7 N 5.091100 0.000000 8 N 6.943938 2.249249 0.000000 9 N 7.608866 10.667333 12.631091 0.000000 10 C 3.221925 2.980874 4.500703 10.364741 0.000000 11 C 2.492925 4.460387 5.940394 10.043059 1.559592 12 C 3.561015 2.435276 3.608054 10.391181 1.545828 13 C 4.666329 3.413801 4.405516 11.811237 1.534891 14 C 3.026513 5.387668 7.027882 10.099293 2.552696 15 C 1.294373 4.905195 6.494145 8.864567 2.558478 16 C 5.506437 4.292007 4.672033 12.901733 2.568706 17 C 5.500310 3.695729 4.729617 12.215321 2.549987 18 C 1.380366 6.003910 7.746037 6.860265 4.438971 19 C 6.836775 5.210046 5.218873 14.201818 3.858688 20 C 6.832775 4.716166 5.267136 13.571427 3.841395 21 C 6.034415 2.196545 1.321286 12.220477 3.606521 22 C 2.310259 6.499729 7.947660 7.763659 4.817702 23 C 7.384754 5.360206 5.474107 14.481929 4.324253 24 C 2.458789 6.709658 8.583354 5.385937 5.545646 25 C 6.394124 1.319677 1.353617 11.693508 4.130882 26 C 3.742615 7.898463 9.660808 4.826412 6.834228 27 C 2.833883 6.489155 8.544339 4.828019 5.596213 28 C 4.876889 8.748247 10.576636 3.505721 7.929541 29 C 4.217168 7.495033 9.563829 3.506777 6.886724 30 C 5.069898 8.570794 10.535086 2.591270 7.955519 31 C 6.469612 9.701338 11.670317 1.157428 9.276425 32 H 3.324954 4.972411 6.095371 10.932456 2.140340 33 H 2.943005 2.741411 4.157403 9.412143 2.159262 34 H 4.036620 3.306757 3.916435 11.069148 2.190084 35 H 2.797776 5.294351 7.174478 9.316019 2.829231 36 H 4.062765 5.511804 6.988098 11.061831 2.770418 37 H 3.260709 6.392103 7.985266 10.147161 3.500217 38 H 3.783965 1.940628 4.073976 9.691609 1.941837 39 H 5.282371 3.550588 4.970847 11.523353 2.715781 40 H 7.563378 6.043114 5.768048 15.035105 4.718909 41 H 7.580677 5.294278 5.856868 13.992294 4.713363 42 H 6.379746 3.225871 2.149358 12.819352 4.014984 43 H 3.352576 7.361444 8.691599 7.730177 5.837372 44 H 7.104008 2.100444 2.149676 11.862846 4.965932 45 H 4.101934 8.321486 9.928253 5.627721 7.128796 46 H 2.453402 5.730461 7.872034 5.646261 4.809188 47 H 5.841967 9.704078 11.456527 3.487292 8.910251 48 H 4.845872 7.616641 9.747358 3.488952 7.208590 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904517 3.077198 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152117 3.094144 1.391767 3.825870 4.481561 17 C 3.570615 3.639053 1.393805 3.635761 4.923978 18 C 3.676832 4.440474 5.910915 4.280965 2.220089 19 C 4.429688 4.394152 2.446938 4.845313 5.816620 20 C 4.740554 4.799801 2.435483 4.689441 6.171573 21 C 4.906257 2.534603 3.628650 6.128209 5.434297 22 C 3.915983 4.587307 6.197997 4.752701 2.437069 23 C 5.062494 5.077511 2.789383 5.183539 6.521021 24 C 4.943356 5.555355 7.045895 5.336035 3.586066 25 C 5.647309 3.482068 4.227181 6.576378 6.158367 26 C 6.168687 6.700480 8.340285 6.599764 4.727592 27 C 5.221018 5.785618 7.051767 5.389559 4.120839 28 C 7.358862 7.821056 9.440777 7.676091 5.973974 29 C 6.581537 7.050308 8.319516 6.659469 5.504700 30 C 7.539536 7.976955 9.435067 7.705167 6.302077 31 C 8.918548 9.301043 10.737496 9.016318 7.717572 32 H 1.092618 2.820458 2.629916 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148504 2.583264 34 H 2.761980 1.088466 2.830898 4.234244 3.117338 35 H 2.165059 4.180548 3.548283 1.089608 2.745075 36 H 2.173335 4.243958 2.709039 1.091597 3.443628 37 H 2.164290 4.701712 4.017146 1.092084 2.717123 38 H 3.225623 2.420312 2.734869 3.778454 3.760829 39 H 3.764698 3.876367 2.128195 3.649040 4.958607 40 H 5.137196 5.075627 3.422139 5.619743 6.451417 41 H 5.626341 5.709202 3.420811 5.397539 7.033212 42 H 5.096082 2.872842 3.941524 6.406555 5.613169 43 H 4.950038 5.467475 7.200229 5.791716 3.496165 44 H 6.496048 4.465614 5.023398 7.292470 6.999135 45 H 6.352844 6.887132 8.609804 6.898012 4.855228 46 H 4.568577 5.174317 6.202530 4.638882 3.713050 47 H 8.297404 8.728772 10.425959 8.646592 6.869734 48 H 7.043972 7.472172 8.564498 6.993478 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633058 6.826977 0.000000 19 C 1.381734 2.781346 7.990100 0.000000 20 C 2.750477 1.389601 8.157709 2.421299 0.000000 21 C 3.758089 4.310714 6.812289 4.515550 4.990891 22 C 6.652824 7.302864 1.365150 8.000022 8.562576 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907548 7.806808 1.474515 9.258150 9.173351 25 C 4.882521 4.336146 7.258630 5.549849 5.060488 26 C 9.118968 9.163338 2.508882 10.482208 10.525472 27 C 8.100491 7.582974 2.482649 9.404682 8.955337 28 C 10.311677 10.155812 3.777638 11.668600 11.532148 29 C 9.419437 8.749943 3.760813 10.707166 10.112918 30 C 10.450098 9.974541 4.269020 11.774559 11.348917 31 C 11.799225 11.195628 5.702845 13.109801 12.561113 32 H 2.730338 3.847397 4.308751 3.954216 4.807952 33 H 4.129571 4.489626 3.619947 5.458293 5.741313 34 H 2.886436 4.124118 4.769266 4.158714 5.113072 35 H 4.558238 3.852413 4.094877 5.580392 5.004151 36 H 3.371896 3.011343 5.346890 4.154565 3.853852 37 H 4.539829 4.635415 4.297724 5.500930 5.579138 38 H 4.019241 2.902833 4.940678 5.075034 4.221752 39 H 3.346577 1.082517 6.628939 3.863807 2.145902 40 H 2.150235 3.863638 8.634771 1.082349 3.406734 41 H 3.833451 2.163846 8.932697 3.394930 1.083091 42 H 3.696381 4.807722 7.076372 4.381819 5.368632 43 H 7.572330 8.342220 2.208862 8.907800 9.588273 44 H 5.767010 4.884365 7.970778 6.329754 5.514294 45 H 9.243723 9.554884 2.738303 10.607387 10.889565 46 H 7.335677 6.621398 2.669118 8.596817 7.983887 47 H 11.243927 11.186320 4.651801 12.608707 12.560762 48 H 9.755756 8.829160 4.627757 10.990576 10.160956 21 22 23 24 25 21 C 0.000000 22 C 6.877788 0.000000 23 C 5.057564 8.841448 0.000000 24 C 7.794942 2.536578 9.798867 0.000000 25 C 2.090439 7.684987 5.602181 7.940333 0.000000 26 C 8.856983 3.024694 11.097467 1.399334 9.079417 27 C 7.922881 3.767707 9.755937 1.398602 7.708942 28 C 9.882691 4.405924 12.201028 2.419729 9.891826 29 C 9.052144 4.948741 10.989678 2.419707 8.645862 30 C 9.974040 5.208876 12.155773 2.794668 9.697411 31 C 11.198681 6.619079 13.430805 4.228510 10.770606 32 H 4.946479 4.216074 4.823766 5.691126 6.037482 33 H 3.196437 3.838670 6.118600 4.634751 3.873735 34 H 2.646111 4.602976 5.098841 6.028118 4.138329 35 H 6.405437 4.860638 5.737952 4.898926 6.527630 36 H 6.158869 5.777566 4.330561 6.398321 6.582420 37 H 7.007860 4.626084 5.936662 5.362728 7.594300 38 H 3.697734 5.684348 5.121585 5.621481 3.161266 39 H 4.699158 7.294517 3.367809 7.439055 4.285023 40 H 5.021394 8.493834 2.159851 9.967292 6.293861 41 H 5.777358 9.439228 2.140006 9.853115 5.529353 42 H 1.080589 6.935169 5.160602 8.175300 3.149344 43 H 7.616462 1.079278 9.812367 2.940954 8.493879 44 H 3.134861 8.510262 6.188792 8.512305 1.080665 45 H 9.031833 2.728236 11.339626 2.159880 9.482187 46 H 7.297746 4.030395 8.850721 2.142379 6.971247 47 H 10.747619 5.066260 13.191201 3.402144 10.818971 48 H 9.357869 5.889136 11.141978 3.402306 8.719024 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806906 6.140781 8.073324 7.518208 8.387592 33 H 5.729831 4.912644 6.821070 6.148394 7.004283 34 H 7.064832 6.465882 8.276918 7.770572 8.591734 35 H 6.222871 4.700748 7.165009 5.885057 7.023183 36 H 7.680233 6.374560 8.740142 7.612968 8.713964 37 H 6.504165 5.571648 7.605264 6.821179 7.746612 38 H 6.953978 5.251513 7.800872 6.323467 7.529354 39 H 8.825432 7.036154 9.710171 8.110584 9.395178 40 H 11.131885 10.222921 12.367277 11.552766 12.563529 41 H 11.230166 9.506860 12.165146 10.587600 11.875884 42 H 9.166778 8.467257 10.273033 9.652225 10.496998 43 H 2.914285 4.308199 4.247704 5.307132 5.285075 44 H 9.651542 8.130466 10.352779 8.945596 10.031737 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323035 3.266362 0.000000 34 H 9.955416 2.609242 1.777474 0.000000 35 H 8.269967 3.056907 4.252496 4.737691 0.000000 36 H 9.998116 2.499119 4.718427 4.534227 1.773728 37 H 9.061805 2.475840 4.855540 4.874941 1.772307 38 H 8.696771 4.038326 2.602121 3.469906 3.476140 39 H 10.547036 4.309730 4.531629 4.586276 3.548050 40 H 13.925689 4.478114 6.132916 4.635863 6.449552 41 H 13.025609 5.787436 6.596933 6.114248 5.568012 42 H 11.768192 4.909016 3.577174 2.545421 6.839466 43 H 6.624427 5.149969 4.681317 5.387640 5.914990 44 H 11.007229 6.968971 4.770271 5.190431 7.125858 45 H 4.580118 6.836562 5.939365 7.089096 6.680813 46 H 4.595369 5.573770 4.417191 5.955174 3.853181 47 H 2.673005 8.950172 7.712397 9.118739 8.180608 48 H 2.673250 8.046657 6.631860 8.289514 6.106285 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979967 4.813309 0.000000 39 H 3.160107 4.704811 2.417812 0.000000 40 H 4.958595 6.145962 6.051970 4.946065 0.000000 41 H 4.520983 6.285808 4.772439 2.497970 4.292602 42 H 6.427926 7.183846 4.527287 5.369720 4.667927 43 H 6.811898 5.585118 6.679987 8.355054 9.333324 44 H 7.265421 8.341871 3.684971 4.668812 7.108458 45 H 7.984122 6.705867 7.484074 9.328876 11.167660 46 H 5.550968 4.970052 4.332554 6.017795 9.468326 47 H 9.722234 8.513548 8.833311 10.767389 13.269053 48 H 7.862480 7.240331 6.401323 8.083113 11.894702 41 42 43 44 45 41 H 0.000000 42 H 6.243831 0.000000 43 H 10.483844 7.600754 0.000000 44 H 5.794009 4.164927 9.321548 0.000000 45 H 11.664743 9.218049 2.254600 10.136883 0.000000 46 H 8.489377 7.909426 4.778122 7.366600 4.288357 47 H 13.215246 11.089522 4.697717 11.287668 2.452659 48 H 10.532403 10.049579 6.327491 8.897988 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747190 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4852277693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1626 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 16. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3479 2665. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000508 -0.000002775 -0.000001820 2 9 0.000000400 -0.000002019 -0.000000321 3 9 -0.000000138 0.000001177 0.000000331 4 8 -0.000000228 0.000001300 0.000000529 5 7 0.000000338 -0.000001102 0.000002708 6 7 0.000000094 -0.000000263 -0.000001163 7 7 -0.000000065 0.000000528 0.000003282 8 7 0.000000127 -0.000001088 0.000004484 9 7 -0.000000447 0.000002009 -0.000000548 10 6 0.000000096 0.000000134 0.000000102 11 6 0.000000171 -0.000000409 -0.000001361 12 6 0.000000197 -0.000001172 0.000001265 13 6 0.000000018 0.000000418 0.000000209 14 6 -0.000000073 0.000000943 -0.000002445 15 6 0.000000390 -0.000000821 -0.000001615 16 6 -0.000000005 -0.000000737 0.000000107 17 6 -0.000000510 0.000001739 0.000000282 18 6 0.000000159 -0.000001075 -0.000001637 19 6 0.000000042 -0.000000445 -0.000000080 20 6 -0.000000380 0.000001990 0.000000624 21 6 -0.000000163 -0.000001243 0.000003475 22 6 0.000000567 -0.000002373 -0.000001868 23 6 -0.000000206 0.000000936 0.000000200 24 6 0.000000065 -0.000000383 -0.000001310 25 6 -0.000000504 0.000000363 0.000004937 26 6 0.000000238 -0.000001154 -0.000001598 27 6 -0.000000174 0.000001022 -0.000000769 28 6 0.000000174 -0.000000595 -0.000001258 29 6 -0.000000501 0.000001652 -0.000000677 30 6 -0.000000220 0.000000842 -0.000000868 31 6 0.000000055 0.000001682 -0.000000839 32 1 0.000000246 -0.000001175 -0.000001728 33 1 0.000000203 -0.000001254 0.000001242 34 1 0.000000338 -0.000002162 0.000000939 35 1 -0.000000249 0.000001792 -0.000002143 36 1 -0.000000194 0.000001363 -0.000002432 37 1 0.000000013 0.000000619 -0.000003547 38 1 -0.000000346 0.000001378 0.000001617 39 1 -0.000000482 0.000002565 0.000000727 40 1 0.000000263 -0.000001300 -0.000000231 41 1 -0.000000580 0.000003063 0.000000820 42 1 0.000000347 -0.000002685 0.000003316 43 1 0.000000701 -0.000003307 -0.000001958 44 1 -0.000000379 0.000001020 0.000005465 45 1 0.000000508 -0.000002249 -0.000001987 46 1 -0.000000233 0.000001614 -0.000000549 47 1 0.000000298 -0.000001130 -0.000001653 48 1 -0.000000480 0.000002768 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005465 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000087 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -5.59D-11 DEPred=-1.38D-11 R= 4.05D+00 Trust test= 4.05D+00 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.34536726D-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: 0.87183 0.12817 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 -0.00000 0.00000 0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 -0.00000 0.00000 0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 -0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 -0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 -0.00000 -0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 -0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 -0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 -0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 -0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 -0.00000 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1.92813 A55 2.14383 -0.00000 -0.00000 -0.00000 -0.00000 2.14383 A56 2.21121 0.00000 0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 -0.00000 -0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 -0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 0.00000 -0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 -0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 0.00000 -0.00000 0.00000 0.00000 2.13127 A63 2.12228 0.00000 -0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 -0.00000 -0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 -0.00000 -0.00000 0.00000 0.00000 2.15804 A69 2.10863 0.00000 -0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 0.00000 -0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 -0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10835 0.00000 -0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 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0.00000 -0.73142 D7 1.38945 0.00000 -0.00000 0.00000 0.00000 1.38945 D8 3.11486 -0.00000 -0.00000 -0.00001 -0.00001 3.11485 D9 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98063 -0.00000 -0.00000 -0.00001 -0.00001 -0.98064 D11 1.10874 -0.00000 -0.00000 -0.00001 -0.00001 1.10872 D12 -3.11479 -0.00000 -0.00000 -0.00001 -0.00001 -3.11480 D13 2.12783 -0.00000 -0.00000 -0.00003 -0.00003 2.12780 D14 -2.06599 -0.00000 -0.00000 -0.00003 -0.00003 -2.06602 D15 -0.00633 -0.00000 -0.00000 -0.00003 -0.00003 -0.00636 D16 -0.00451 0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D17 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D18 -3.11583 0.00000 0.00000 0.00001 0.00001 -3.11582 D19 0.03123 0.00000 0.00000 0.00001 0.00001 0.03124 D20 -0.00661 0.00000 0.00000 0.00000 0.00000 -0.00660 D21 -3.12022 0.00000 0.00000 0.00001 0.00001 -3.12021 D22 0.00308 -0.00000 -0.00000 -0.00000 -0.00000 0.00308 D23 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D24 0.00449 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.06351 D43 1.13364 0.00000 0.00000 0.00000 0.00000 1.13364 D44 -0.96829 0.00000 0.00000 0.00000 0.00000 -0.96829 D45 -0.95310 0.00000 0.00000 0.00000 0.00000 -0.95309 D46 -3.03913 -0.00000 0.00000 0.00000 0.00000 -3.03912 D47 1.14213 -0.00000 0.00000 0.00000 0.00000 1.14213 D48 -3.09324 -0.00000 0.00000 0.00000 0.00000 -3.09323 D49 0.05333 0.00000 0.00000 0.00001 0.00001 0.05334 D50 1.13171 0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00490 0.00000 0.00000 0.00001 0.00001 -2.00490 D52 -0.98601 -0.00000 0.00000 0.00000 0.00000 -0.98601 D53 2.16056 0.00000 0.00000 0.00001 0.00001 2.16057 D54 1.12514 0.00000 -0.00000 0.00000 0.00000 1.12515 D55 -0.97777 0.00000 -0.00000 0.00000 0.00000 -0.97777 D56 -3.06705 0.00000 -0.00000 0.00000 0.00000 -3.06705 D57 -1.07359 -0.00000 -0.00000 0.00000 0.00000 -1.07358 D58 3.10669 -0.00000 -0.00000 0.00000 0.00000 3.10669 D59 1.01741 -0.00000 -0.00000 0.00000 0.00000 1.01741 D60 -3.11878 -0.00000 -0.00000 0.00000 0.00000 -3.11878 D61 1.06149 -0.00000 -0.00000 0.00000 0.00000 1.06149 D62 -1.02779 -0.00000 -0.00000 0.00000 0.00000 -1.02779 D63 1.94483 0.00000 -0.00000 0.00000 0.00000 1.94483 D64 -1.22665 -0.00000 -0.00000 -0.00000 -0.00000 -1.22665 D65 -2.15644 0.00000 -0.00000 0.00000 0.00000 -2.15644 D66 0.95527 -0.00000 -0.00000 -0.00000 -0.00000 0.95526 D67 -0.09339 0.00000 -0.00000 0.00000 0.00000 -0.09339 D68 3.01832 -0.00000 -0.00000 -0.00000 -0.00000 3.01832 D69 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D70 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D71 3.13669 0.00000 -0.00000 0.00000 0.00000 3.13669 D72 -0.00406 0.00000 -0.00000 0.00000 0.00000 -0.00405 D73 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14037 D74 0.00708 -0.00000 -0.00000 -0.00000 -0.00000 0.00708 D75 0.00346 -0.00000 -0.00000 -0.00000 -0.00000 0.00346 D76 -3.12984 0.00000 0.00000 -0.00000 -0.00000 -3.12984 D77 -3.13914 0.00000 0.00000 0.00000 0.00000 -3.13914 D78 0.00262 0.00000 0.00000 -0.00000 -0.00000 0.00262 D79 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13258 -0.00000 -0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 -0.00000 0.00000 0.00000 0.00000 -0.00782 D85 0.00187 0.00000 0.00000 0.00000 0.00000 0.00188 D86 -3.13369 -0.00000 0.00000 0.00001 0.00001 -3.13368 D87 3.13832 0.00000 0.00000 -0.00000 -0.00000 3.13832 D88 0.00275 0.00000 0.00000 0.00000 0.00000 0.00276 D89 -3.03097 0.00000 0.00000 0.00007 0.00007 -3.03090 D90 0.11133 0.00000 0.00000 0.00007 0.00007 0.11140 D91 0.11597 0.00000 0.00000 0.00008 0.00008 0.11604 D92 -3.02491 0.00000 0.00000 0.00008 0.00008 -3.02484 D93 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D94 0.00160 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D95 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D96 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D97 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 -0.00000 -0.00000 0.00000 0.00000 -3.13575 D102 0.01326 -0.00000 -0.00000 0.00001 0.00001 0.01327 D103 0.00513 -0.00000 -0.00000 0.00000 0.00000 0.00514 D104 -3.12904 0.00000 0.00000 0.00001 0.00001 -3.12903 D105 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00407 D108 3.13929 0.00000 -0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13150 -0.00000 -0.00000 -0.00001 -0.00001 3.13149 D112 -0.00646 -0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00067 D114 -3.13974 -0.00000 -0.00000 0.00000 0.00000 -3.13974 D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00006 0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 -0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.229153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747312 -1.743797 2.565088 2 9 0 -3.543933 -1.092373 1.743311 3 9 0 -7.012245 -1.094069 -1.394690 4 8 0 -0.864926 0.257836 -1.278685 5 7 0 -2.114355 2.041058 0.697274 6 7 0 1.541057 -1.028281 0.241973 7 7 0 -1.823944 2.732788 -0.429207 8 7 0 -3.466260 3.759415 0.714451 9 7 0 8.629809 0.991770 -1.645839 10 6 0 -1.554003 -0.222497 -0.148040 11 6 0 -0.891252 -1.574418 0.258654 12 6 0 -1.417118 0.803492 1.000086 13 6 0 -3.033837 -0.459026 -0.479762 14 6 0 -0.807064 -2.534092 -0.932174 15 6 0 0.474441 -1.399984 0.874089 16 6 0 -3.958618 -0.880202 0.471241 17 6 0 -3.520132 -0.263904 -1.771326 18 6 0 2.646805 -0.984803 1.067102 19 6 0 -5.295198 -1.101246 0.199431 20 6 0 -4.854810 -0.472624 -2.096997 21 6 0 -3.096022 2.667822 1.360320 22 6 0 2.403138 -1.339544 2.362640 23 6 0 -5.719274 -0.887655 -1.100536 24 6 0 3.942760 -0.568975 0.499844 25 6 0 -2.662317 3.750476 -0.374527 26 6 0 5.123759 -0.629194 1.248008 27 6 0 4.000752 -0.101156 -0.816921 28 6 0 6.329873 -0.228415 0.701826 29 6 0 5.202460 0.301264 -1.373874 30 6 0 6.374307 0.240224 -0.615029 31 6 0 7.622248 0.655934 -1.185757 32 1 0 -1.536905 -2.014326 1.022478 33 1 0 -0.359616 1.030102 1.143025 34 1 0 -1.830315 0.414713 1.928998 35 1 0 -0.148688 -2.126441 -1.698730 36 1 0 -1.794589 -2.698526 -1.367306 37 1 0 -0.410365 -3.498500 -0.607835 38 1 0 -1.055007 1.212118 -1.357838 39 1 0 -2.820785 0.053019 -2.534422 40 1 0 -5.976139 -1.427358 0.974962 41 1 0 -5.224433 -0.319210 -3.103441 42 1 0 -3.498518 2.302285 2.294157 43 1 0 3.089286 -1.380376 3.194730 44 1 0 -2.688805 4.508213 -1.144573 45 1 0 5.108308 -0.998739 2.266728 46 1 0 3.087351 -0.056650 -1.396360 47 1 0 7.239468 -0.279442 1.288814 48 1 0 5.237936 0.664112 -2.394581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417517 0.000000 3 F 8.735715 4.677205 0.000000 4 O 4.623898 4.258239 6.295287 0.000000 5 N 5.099313 3.599482 6.180183 2.940301 0.000000 6 N 2.557119 5.302381 8.708729 3.123339 4.794807 7 N 5.967996 4.723352 6.518854 2.786884 1.353436 8 N 7.173869 4.960285 6.370149 4.795893 2.186480 9 N 9.346068 12.807418 15.782510 9.530133 11.046639 10 C 3.869299 2.879881 5.666231 1.408512 2.480369 11 C 2.834294 3.077871 6.358524 2.391915 3.841879 12 C 3.690890 2.944491 6.375040 2.407375 1.452379 13 C 5.021836 2.367146 4.131356 2.419988 2.912263 14 C 3.907876 4.089893 6.386850 2.813944 5.029524 15 C 1.747038 4.122803 7.828883 3.029308 4.309744 16 C 5.222621 1.354674 3.584979 3.732064 3.462103 17 C 6.261441 3.611039 3.609139 2.750459 3.658284 18 C 2.535371 6.228488 9.968430 4.402173 5.653429 19 C 6.520824 2.334647 2.342973 4.864077 4.498854 20 C 7.398290 4.104931 2.352436 4.137920 4.651520 21 C 5.973699 3.806097 6.089228 4.213096 1.340199 22 C 1.716439 5.984339 10.140376 5.146952 5.882997 23 C 7.482414 3.586292 1.341978 4.990850 4.980454 24 C 3.982000 7.607281 11.130010 5.192362 6.598476 25 C 7.103094 5.358700 6.590312 4.030714 2.090725 26 C 4.704288 8.694179 12.429101 6.560133 7.734588 27 C 4.972034 8.028671 11.072749 4.900706 6.654051 28 C 6.077262 9.966100 13.533545 7.478235 8.743885 29 C 6.288564 9.389273 12.294161 6.068288 7.800790 30 C 6.761105 10.281491 13.475458 7.269610 8.776247 31 C 8.190989 11.675599 14.740236 8.497013 10.013282 32 H 2.769563 2.323308 6.055487 3.302972 4.109178 33 H 3.307880 3.873644 7.430314 2.591604 2.073604 34 H 3.421687 2.289601 6.338432 3.353478 2.059810 35 H 4.373714 4.944150 6.947420 2.524719 5.193527 36 H 4.778755 3.913550 5.458843 3.100355 5.179614 37 H 3.806132 4.597454 7.070024 3.842750 5.940841 38 H 5.232126 4.595928 6.388156 0.976243 2.456185 39 H 6.478030 4.487078 4.492565 2.333283 3.859430 40 H 6.916172 2.572587 2.607652 5.834665 5.198115 41 H 8.356040 5.187761 2.591623 4.761094 5.448751 42 H 5.871223 3.439359 6.122833 4.886797 2.129362 43 H 2.452217 6.796260 11.098904 6.191201 6.709797 44 H 8.040903 6.359063 7.080979 4.627119 3.131972 45 H 4.434232 8.668564 12.661867 7.058927 7.991896 46 H 4.900542 7.409736 10.152738 3.966515 5.986771 47 H 6.776526 10.823546 14.525017 8.518328 9.655498 48 H 7.110699 9.865526 12.416035 6.217331 8.093932 6 7 8 9 10 6 N 0.000000 7 N 5.091105 0.000000 8 N 6.943953 2.249248 0.000000 9 N 7.608866 10.667346 12.631140 0.000000 10 C 3.221924 2.980878 4.500693 10.364741 0.000000 11 C 2.492924 4.460391 5.940386 10.043057 1.559593 12 C 3.561029 2.435276 3.608053 10.391203 1.545828 13 C 4.666326 3.413806 4.405494 11.811231 1.534892 14 C 3.026509 5.387676 7.027868 10.099286 2.552696 15 C 1.294373 4.905197 6.494152 8.864566 2.558478 16 C 5.506442 4.292009 4.672004 12.901736 2.568707 17 C 5.500297 3.695741 4.729597 12.215298 2.549987 18 C 1.380365 6.003917 7.746066 6.860264 4.438972 19 C 6.836777 5.210049 5.218840 14.201815 3.858688 20 C 6.832762 4.716179 5.267112 13.571401 3.841396 21 C 6.034433 2.196545 1.321286 12.220526 3.606511 22 C 2.310260 6.499732 7.947688 7.763656 4.817705 23 C 7.384749 5.360214 5.474077 14.481912 4.324253 24 C 2.458788 6.709668 8.583390 5.385936 5.545648 25 C 6.394133 1.319677 1.353616 11.693536 4.130880 26 C 3.742611 7.898516 9.660900 4.826413 6.834242 27 C 2.833887 6.489117 8.544318 4.828018 5.596197 28 C 4.876886 8.748297 10.576728 3.505721 7.929553 29 C 4.217171 7.495002 9.563818 3.506776 6.886711 30 C 5.069898 8.570806 10.535130 2.591270 7.955519 31 C 6.469612 9.701352 11.670364 1.157428 9.276426 32 H 3.324954 4.972411 6.095357 10.932456 2.140340 33 H 2.943024 2.741406 4.157410 9.412172 2.159262 34 H 4.036636 3.306757 3.916436 11.069175 2.190085 35 H 2.797770 5.294363 7.174470 9.316010 2.829231 36 H 4.062762 5.511812 6.988076 11.061823 2.770417 37 H 3.260706 6.392110 7.985253 10.147153 3.500217 38 H 3.783957 1.940633 4.073972 9.691602 1.941836 39 H 5.282352 3.550604 4.970834 11.523321 2.715780 40 H 7.563384 6.043115 5.768014 15.035109 4.718910 41 H 7.580661 5.294294 5.856847 13.992257 4.713364 42 H 6.379769 3.225871 2.149358 12.819412 4.014971 43 H 3.352576 7.361445 8.691629 7.730173 5.837374 44 H 7.104013 2.100444 2.149675 11.862868 4.965931 45 H 4.101925 8.321567 9.928383 5.627723 7.128818 46 H 2.453411 5.730373 7.871956 5.646260 4.809156 47 H 5.841963 9.704152 11.456651 3.487293 8.910271 48 H 4.845877 7.616578 9.747308 3.488950 7.208568 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529364 0.000000 14 C 1.531710 3.904519 3.077190 0.000000 15 C 1.508080 2.906747 3.876381 2.488181 0.000000 16 C 3.152120 3.094144 1.391767 3.825862 4.481570 17 C 3.570612 3.639056 1.393805 3.635749 4.923973 18 C 3.676830 4.440491 5.910916 4.280959 2.220088 19 C 4.429689 4.394154 2.446938 4.845300 5.816627 20 C 4.740552 4.799805 2.435483 4.689425 6.171569 21 C 4.906249 2.534604 3.628628 6.128195 5.434306 22 C 3.915984 4.587321 6.198004 4.752698 2.437069 23 C 5.062493 5.077514 2.789383 5.183523 6.521023 24 C 4.943355 5.555375 7.045894 5.336028 3.586066 25 C 5.647307 3.482068 4.227174 6.576377 6.158371 26 C 6.168681 6.700532 8.340295 6.599735 4.727588 27 C 5.221021 5.785604 7.051750 5.389578 4.120841 28 C 7.358857 7.821104 9.440784 7.676065 5.973971 29 C 6.581539 7.050300 8.319499 6.659484 5.504702 30 C 7.539535 7.976977 9.435063 7.705160 6.302076 31 C 8.918547 9.301065 10.737491 9.016312 7.717571 32 H 1.092618 2.820452 2.629921 2.150230 2.108305 33 H 2.801476 1.090914 3.464447 4.148511 2.583272 34 H 2.761979 1.088466 2.830902 4.234241 3.117348 35 H 2.165059 4.180553 3.548272 1.089608 2.745073 36 H 2.173335 4.243956 2.709028 1.091597 3.443627 37 H 2.164289 4.701712 4.017140 1.092084 2.717122 38 H 3.225623 2.420311 2.734869 3.778460 3.760823 39 H 3.764694 3.876369 2.128194 3.649030 4.958597 40 H 5.137198 5.075629 3.422139 5.619731 6.451428 41 H 5.626338 5.709207 3.420812 5.397522 7.033206 42 H 5.096071 2.872843 3.941496 6.406535 5.613181 43 H 4.950039 5.467487 7.200237 5.791714 3.496165 44 H 6.496048 4.465614 5.023394 7.292471 6.999137 45 H 6.352833 6.887205 8.609821 6.897964 4.855220 46 H 4.568585 5.174267 6.202500 4.638929 3.713055 47 H 8.297397 8.728836 10.425973 8.646555 6.869730 48 H 7.043977 7.472144 8.564473 6.993509 6.134784 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633069 6.826967 0.000000 19 C 1.381734 2.781346 7.990108 0.000000 20 C 2.750478 1.389601 8.157701 2.421299 0.000000 21 C 3.758059 4.310695 6.812321 4.515519 4.990869 22 C 6.652843 7.302863 1.365150 8.000040 8.562577 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907556 7.806794 1.474515 9.258155 9.173336 25 C 4.882510 4.336143 7.258646 5.549837 5.060484 26 C 9.118988 9.163333 2.508882 10.482224 10.525465 27 C 8.100484 7.582946 2.482649 9.404671 8.955308 28 C 10.311694 10.155803 3.777637 11.668613 11.532137 29 C 9.419430 8.749914 3.760812 10.707154 10.112887 30 C 10.450103 9.974522 4.269019 11.774559 11.348896 31 C 11.799229 11.195607 5.702844 13.109800 12.561090 32 H 2.730346 3.847402 4.308751 3.954224 4.807958 33 H 4.129572 4.489627 3.619969 5.458295 5.741315 34 H 2.886439 4.124124 4.769289 4.158720 5.113078 35 H 4.558228 3.852395 4.094868 5.580376 5.004129 36 H 3.371880 3.011331 5.346885 4.154544 3.853834 37 H 4.539822 4.635404 4.297718 5.500918 5.579123 38 H 4.019240 2.902835 4.940669 5.075033 4.221755 39 H 3.346577 1.082517 6.628921 3.863807 2.145903 40 H 2.150235 3.863638 8.634785 1.082349 3.406734 41 H 3.833452 2.163846 8.932683 3.394930 1.083091 42 H 3.696341 4.807696 7.076413 4.381776 5.368601 43 H 7.572352 8.342220 2.208861 8.907823 9.588277 44 H 5.767001 4.884366 7.970789 6.329744 5.514293 45 H 9.243753 9.554885 2.738301 10.607411 10.889564 46 H 7.335656 6.621359 2.669119 8.596794 7.983849 47 H 11.243952 11.186317 4.651800 12.608726 12.560756 48 H 9.755739 8.829123 4.627757 10.990555 10.160917 21 22 23 24 25 21 C 0.000000 22 C 6.877819 0.000000 23 C 5.057537 8.841458 0.000000 24 C 7.794981 2.536577 9.798861 0.000000 25 C 2.090439 7.685000 5.602172 7.940354 0.000000 26 C 8.857073 3.024695 11.097470 1.399334 9.079489 27 C 7.922867 3.767703 9.755917 1.398603 7.708908 28 C 9.882779 4.405924 12.201027 2.419729 9.891896 29 C 9.052140 4.948737 10.989655 2.419707 8.645836 30 C 9.974085 5.208873 12.155761 2.794667 9.697437 31 C 11.198729 6.619076 13.430791 4.228509 10.770634 32 H 4.946463 4.216077 4.823773 5.691126 6.037476 33 H 3.196446 3.838684 6.118602 4.634778 3.873736 34 H 2.646112 4.602998 5.098847 6.028144 4.138329 35 H 6.405429 4.860632 5.737931 4.898916 6.527633 36 H 6.158845 5.777564 4.330539 6.398313 6.582415 37 H 7.007847 4.626080 5.936647 5.362721 7.594299 38 H 3.697729 5.684339 5.121586 5.621472 3.161267 39 H 4.699145 7.294506 3.367809 7.439031 4.285026 40 H 5.021362 8.493859 2.159851 9.967303 6.293847 41 H 5.777340 9.439224 2.140006 9.853094 5.529353 42 H 1.080589 6.935211 5.160564 8.175348 3.149344 43 H 7.616496 1.079278 9.812381 2.940952 8.493891 44 H 3.134861 8.510270 6.188787 8.512320 1.080665 45 H 9.031959 2.728240 11.339636 2.159879 9.482293 46 H 7.297681 4.030390 8.850691 2.142379 6.971158 47 H 10.747737 5.066262 13.191206 3.402145 10.819071 48 H 9.357831 5.889132 11.141947 3.402305 8.718960 26 27 28 29 30 26 C 0.000000 27 C 2.409130 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420775 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806901 6.140785 8.073320 7.518211 8.387591 33 H 5.729894 4.912630 6.821128 6.148388 7.004311 34 H 7.064888 6.465874 8.276970 7.770570 8.591760 35 H 6.222838 4.700767 7.164979 5.885072 7.023174 36 H 7.680205 6.374577 8.740117 7.612981 8.713956 37 H 6.504122 5.571680 7.605228 6.821205 7.746605 38 H 6.953993 5.251474 7.800885 6.323433 7.529346 39 H 8.825416 7.036117 9.710152 8.110546 9.395149 40 H 11.131908 10.222916 12.367296 11.552760 12.563535 41 H 11.230150 9.506826 12.165126 10.587562 11.875854 42 H 9.166879 8.467254 10.273132 9.652231 10.497054 43 H 2.914289 4.308192 4.247704 5.307124 5.285070 44 H 9.651609 8.130425 10.352845 8.945561 10.031756 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386362 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083754 3.402430 2.154803 48 H 3.867058 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323063 3.266356 0.000000 34 H 9.955442 2.609233 1.777474 0.000000 35 H 8.269958 3.056907 4.252507 4.737693 0.000000 36 H 9.998109 2.499120 4.718429 4.534220 1.773728 37 H 9.061799 2.475840 4.855545 4.874937 1.772307 38 H 8.696764 4.038325 2.602117 3.469906 3.476146 39 H 10.547006 4.309733 4.531629 4.586281 3.548031 40 H 13.925694 4.478124 6.132919 4.635868 6.449537 41 H 13.025575 5.787442 6.596935 6.114255 5.567987 42 H 11.768251 4.908994 3.577187 2.545422 6.839453 43 H 6.624423 5.149973 4.681327 5.387662 5.914985 44 H 11.007250 6.968967 4.770270 5.190432 7.125862 45 H 4.580119 6.836551 5.939452 7.089175 6.680762 46 H 4.595369 5.573779 4.417135 5.955134 3.853234 47 H 2.673005 8.950166 7.712473 9.118807 8.180567 48 H 2.673250 8.046663 6.631832 8.289494 6.106318 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979976 4.813314 0.000000 39 H 3.160101 4.704801 2.417815 0.000000 40 H 4.958574 6.145951 6.051970 4.946065 0.000000 41 H 4.520966 6.285792 4.772442 2.497971 4.292602 42 H 6.427892 7.183826 4.527282 5.369702 4.667882 43 H 6.811897 5.585116 6.679975 8.355043 9.333355 44 H 7.265420 8.341872 3.684972 4.668817 7.108446 45 H 7.984076 6.705794 7.484104 9.328866 11.167692 46 H 5.551009 4.970123 4.332481 6.017748 9.468309 47 H 9.722198 8.513493 8.833337 10.767375 13.269080 48 H 7.862508 7.240381 6.401272 8.083067 11.894686 41 42 43 44 45 41 H 0.000000 42 H 6.243803 0.000000 43 H 10.483842 7.600802 0.000000 44 H 5.794013 4.164927 9.321554 0.000000 45 H 11.664733 9.218187 2.254614 10.136985 0.000000 46 H 8.489335 7.909372 4.778113 7.366502 4.288357 47 H 13.215230 11.089652 4.697721 11.287764 2.452661 48 H 10.532358 10.049553 6.327482 8.897913 4.950725 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747189 0.0627366 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4851522974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000001 0.000002 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1500. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 988. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1289 581. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002732 -0.000001906 2 9 0.000000462 -0.000001999 -0.000000399 3 9 -0.000000428 0.000001178 0.000000263 4 8 -0.000000371 0.000001419 0.000000617 5 7 -0.000000403 -0.000000415 0.000002336 6 7 -0.000000023 -0.000000486 -0.000001331 7 7 -0.000000007 0.000000319 0.000003527 8 7 -0.000000146 -0.000000783 0.000005142 9 7 -0.000000308 0.000002114 -0.000000503 10 6 -0.000000057 -0.000000143 0.000000188 11 6 0.000000009 -0.000000071 -0.000001494 12 6 0.000000212 -0.000001279 0.000001110 13 6 -0.000000134 0.000000349 0.000000468 14 6 -0.000000120 0.000001000 -0.000002321 15 6 0.000000096 -0.000000773 -0.000001670 16 6 0.000000484 -0.000000600 -0.000000296 17 6 -0.000000203 0.000001732 0.000000669 18 6 0.000000480 -0.000000775 -0.000001232 19 6 -0.000000199 -0.000000445 -0.000000250 20 6 -0.000000384 0.000002034 0.000000459 21 6 0.000000423 -0.000001660 0.000003681 22 6 0.000000479 -0.000002590 -0.000001883 23 6 0.000000001 0.000000866 0.000000619 24 6 0.000000078 -0.000000453 -0.000001337 25 6 -0.000000036 -0.000000257 0.000004387 26 6 0.000000155 -0.000001158 -0.000001680 27 6 -0.000000137 0.000000911 -0.000000534 28 6 0.000000190 -0.000000353 -0.000001759 29 6 -0.000000014 0.000001670 -0.000000635 30 6 -0.000000067 0.000000872 -0.000000713 31 6 -0.000000463 0.000001468 -0.000000820 32 1 0.000000227 -0.000001250 -0.000001726 33 1 0.000000160 -0.000001214 0.000001308 34 1 0.000000359 -0.000002164 0.000000907 35 1 -0.000000250 0.000001753 -0.000002148 36 1 -0.000000160 0.000001316 -0.000002448 37 1 0.000000089 0.000000560 -0.000003596 38 1 -0.000000254 0.000001434 0.000001501 39 1 -0.000000566 0.000002565 0.000000680 40 1 0.000000288 -0.000001286 -0.000000237 41 1 -0.000000579 0.000003089 0.000000800 42 1 0.000000352 -0.000002615 0.000003203 43 1 0.000000655 -0.000003300 -0.000001981 44 1 -0.000000439 0.000001140 0.000005423 45 1 0.000000475 -0.000002211 -0.000001937 46 1 -0.000000348 0.000001586 -0.000000634 47 1 0.000000210 -0.000001080 -0.000001652 48 1 -0.000000492 0.000002717 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005423 RMS 0.000001485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000090 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 3.41D-11 DEPred=-4.23D-11 R=-8.06D-01 Trust test=-8.06D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-9.70383738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54598 0.45402 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 0.00000 -0.00000 0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 -0.00000 0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 -0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 -0.00000 0.00000 0.00000 1.87239 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 -0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 -0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 -0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 -0.00000 0.00000 1.91768 A19 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 0.00000 -0.00000 0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 -0.00000 -0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94246 0.00000 -0.00000 0.00000 0.00000 1.94247 A26 1.90748 -0.00000 -0.00000 0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 -0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 0.00000 -0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89922 -0.00000 -0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 -0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -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 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.128828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747308 -1.743800 2.565079 2 9 0 -3.543925 -1.092383 1.743308 3 9 0 -7.012249 -1.094064 -1.394681 4 8 0 -0.864930 0.257844 -1.278689 5 7 0 -2.114357 2.041056 0.697280 6 7 0 1.541059 -1.028281 0.241966 7 7 0 -1.823951 2.732790 -0.429200 8 7 0 -3.466261 3.759413 0.714471 9 7 0 8.629818 0.991756 -1.645833 10 6 0 -1.554004 -0.222495 -0.148045 11 6 0 -0.891251 -1.574416 0.258641 12 6 0 -1.417117 0.803490 1.000085 13 6 0 -3.033838 -0.459023 -0.479763 14 6 0 -0.807061 -2.534085 -0.932191 15 6 0 0.474441 -1.399984 0.874079 16 6 0 -3.958615 -0.880206 0.471240 17 6 0 -3.520138 -0.263895 -1.771325 18 6 0 2.646805 -0.984803 1.067099 19 6 0 -5.295197 -1.101249 0.199434 20 6 0 -4.854817 -0.472614 -2.096992 21 6 0 -3.096020 2.667819 1.360335 22 6 0 2.403134 -1.339547 2.362636 23 6 0 -5.719278 -0.887652 -1.100530 24 6 0 3.942761 -0.568975 0.499844 25 6 0 -2.662325 3.750476 -0.374513 26 6 0 5.123752 -0.629151 1.248026 27 6 0 4.000764 -0.101202 -0.816937 28 6 0 6.329868 -0.228376 0.701844 29 6 0 5.202474 0.301215 -1.373889 30 6 0 6.374312 0.240217 -0.615026 31 6 0 7.622255 0.655923 -1.185754 32 1 0 -1.536904 -2.014330 1.022463 33 1 0 -0.359615 1.030101 1.143022 34 1 0 -1.830312 0.414706 1.928996 35 1 0 -0.148689 -2.126426 -1.698746 36 1 0 -1.794587 -2.698522 -1.367322 37 1 0 -0.410356 -3.498492 -0.607858 38 1 0 -1.055013 1.212126 -1.357839 39 1 0 -2.820795 0.053034 -2.534422 40 1 0 -5.976134 -1.427367 0.974967 41 1 0 -5.224443 -0.319195 -3.103434 42 1 0 -3.498510 2.302278 2.294172 43 1 0 3.089280 -1.380382 3.194728 44 1 0 -2.688817 4.508216 -1.144556 45 1 0 5.108293 -0.998656 2.266759 46 1 0 3.087371 -0.056727 -1.396388 47 1 0 7.239455 -0.279368 1.288847 48 1 0 5.237958 0.664027 -2.394608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417503 0.000000 3 F 8.735707 4.677205 0.000000 4 O 4.623899 4.258238 6.295287 0.000000 5 N 5.099307 3.599483 6.180180 2.940301 0.000000 6 N 2.557119 5.302376 8.708732 3.123347 4.794810 7 N 5.967992 4.723351 6.518850 2.786882 1.353436 8 N 7.173860 4.960289 6.370149 4.795894 2.186479 9 N 9.346069 12.807417 15.782522 9.530145 11.046651 10 C 3.869296 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077867 6.358524 2.391915 3.841878 12 C 3.690884 2.944490 6.375039 2.407375 1.452379 13 C 5.021830 2.367145 4.131357 2.419988 2.912262 14 C 3.907878 4.089892 6.386855 2.813943 5.029524 15 C 1.747039 4.122795 7.828882 3.029310 4.309743 16 C 5.222611 1.354675 3.584979 3.732063 3.462102 17 C 6.261438 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228480 9.968432 4.402179 5.653428 19 C 6.520814 2.334648 2.342973 4.864077 4.498852 20 C 7.398285 4.104930 2.352436 4.137920 4.651518 21 C 5.973688 3.806101 6.089231 4.213097 1.340199 22 C 1.716439 5.984326 10.140371 5.146955 5.882993 23 C 7.482407 3.586292 1.341978 4.990851 4.980452 24 C 3.982000 7.607274 11.130013 5.192370 6.598479 25 C 7.103088 5.358700 6.590308 4.030712 2.090724 26 C 4.704289 8.694165 12.429102 6.560134 7.734568 27 C 4.972035 8.028675 11.072760 4.900725 6.654083 28 C 6.077263 9.966089 13.533548 7.478238 8.743870 29 C 6.288565 9.389277 12.294174 6.068306 7.800821 30 C 6.761107 10.281487 13.475466 7.269621 8.776256 31 C 8.190990 11.675596 14.740245 8.497024 10.013292 32 H 2.769562 2.323303 6.055483 3.302972 4.109179 33 H 3.307877 3.873642 7.430313 2.591604 2.073604 34 H 3.421677 2.289600 6.338430 3.353478 2.059810 35 H 4.373719 4.944148 6.947423 2.524717 5.193525 36 H 4.778755 3.913551 5.458849 3.100357 5.179617 37 H 3.806134 4.597455 7.070032 3.842748 5.940841 38 H 5.232126 4.595928 6.388156 0.976243 2.456186 39 H 6.478030 4.487078 4.492565 2.333285 3.859428 40 H 6.916159 2.572587 2.607653 5.834664 5.198114 41 H 8.356036 5.187761 2.591623 4.761094 5.448747 42 H 5.871210 3.439366 6.122838 4.886798 2.129362 43 H 2.452216 6.796246 11.098898 6.191205 6.709792 44 H 8.040898 6.359062 7.080973 4.627118 3.131971 45 H 4.434233 8.668544 12.661864 7.058923 7.991858 46 H 4.900543 7.409747 10.152753 3.966546 5.986828 47 H 6.776526 10.823530 14.525017 8.518327 9.655471 48 H 7.110700 9.865535 12.416051 6.217355 8.093980 6 7 8 9 10 6 N 0.000000 7 N 5.091111 0.000000 8 N 6.943956 2.249249 0.000000 9 N 7.608866 10.667365 12.631155 0.000000 10 C 3.221927 2.980876 4.500694 10.364748 0.000000 11 C 2.492924 4.460390 5.940387 10.043058 1.559592 12 C 3.561030 2.435276 3.608053 10.391209 1.545828 13 C 4.666329 3.413803 4.405496 11.811238 1.534891 14 C 3.026509 5.387674 7.027870 10.099283 2.552696 15 C 1.294373 4.905197 6.494150 8.864567 2.558478 16 C 5.506442 4.292006 4.672006 12.901739 2.568706 17 C 5.500303 3.695736 4.729598 12.215312 2.549987 18 C 1.380366 6.003921 7.746064 6.860265 4.438974 19 C 6.836777 5.210046 5.218842 14.201821 3.858688 20 C 6.832768 4.716173 5.267112 13.571415 3.841395 21 C 6.034434 2.196546 1.321286 12.220536 3.606512 22 C 2.310259 6.499732 7.947681 7.763658 4.817703 23 C 7.384751 5.360210 5.474078 14.481922 4.324253 24 C 2.458788 6.709676 8.583392 5.385937 5.545651 25 C 6.394138 1.319677 1.353617 11.693557 4.130879 26 C 3.742613 7.898500 9.660874 4.826412 6.834238 27 C 2.833885 6.489157 8.544356 4.828019 5.596211 28 C 4.876887 8.748287 10.576708 3.505721 7.929551 29 C 4.217169 7.495042 9.563856 3.506777 6.886724 30 C 5.069898 8.570821 10.535140 2.591270 7.955524 31 C 6.469612 9.701369 11.670376 1.157428 9.276432 32 H 3.324954 4.972410 6.095358 10.932455 2.140340 33 H 2.943026 2.741407 4.157409 9.412178 2.159262 34 H 4.036635 3.306757 3.916435 11.069178 2.190085 35 H 2.797773 5.294358 7.174469 9.316011 2.829230 36 H 4.062762 5.511812 6.988081 11.061823 2.770420 37 H 3.260700 6.392108 7.985255 10.147141 3.500217 38 H 3.783965 1.940632 4.073973 9.691618 1.941837 39 H 5.282361 3.550599 4.970833 11.523338 2.715781 40 H 7.563382 6.043112 5.768016 15.035112 4.718909 41 H 7.580667 5.294288 5.856846 13.992275 4.713363 42 H 6.379767 3.225871 2.149358 12.819417 4.014973 43 H 3.352576 7.361445 8.691621 7.730176 5.837372 44 H 7.104020 2.100444 2.149675 11.862895 4.965930 45 H 4.101930 8.321532 9.928333 5.627722 7.128809 46 H 2.453406 5.730440 7.872022 5.646261 4.809178 47 H 5.841965 9.704129 11.456614 3.487292 8.910265 48 H 4.845874 7.616638 9.747369 3.488951 7.208586 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077192 0.000000 15 C 1.508080 2.906745 3.876380 2.488181 0.000000 16 C 3.152118 3.094143 1.391766 3.825863 4.481566 17 C 3.570613 3.639055 1.393806 3.635752 4.923974 18 C 3.676831 4.440489 5.910916 4.280961 2.220089 19 C 4.429687 4.394152 2.446938 4.845302 5.816624 20 C 4.740552 4.799803 2.435483 4.689429 6.171570 21 C 4.906250 2.534604 3.628631 6.128197 5.434303 22 C 3.915983 4.587316 6.198001 4.752700 2.437069 23 C 5.062493 5.077512 2.789383 5.183527 6.521022 24 C 4.943356 5.555376 7.045897 5.336028 3.586066 25 C 5.647306 3.482067 4.227172 6.576375 6.158370 26 C 6.168684 6.700515 8.340292 6.599747 4.727590 27 C 5.221019 5.785626 7.051762 5.389563 4.120840 28 C 7.358859 7.821091 9.440783 7.676074 5.973972 29 C 6.581537 7.050321 8.319511 6.659470 5.504701 30 C 7.539535 7.976981 9.435069 7.705158 6.302076 31 C 8.918547 9.301071 10.737497 9.016308 7.717571 32 H 1.092618 2.820453 2.629919 2.150229 2.108305 33 H 2.801477 1.090914 3.464446 4.148510 2.583271 34 H 2.761979 1.088466 2.830901 4.234242 3.117344 35 H 2.165059 4.180551 3.548272 1.089608 2.745076 36 H 2.173335 4.243958 2.709033 1.091597 3.443627 37 H 2.164290 4.701712 4.017143 1.092084 2.717120 38 H 3.225623 2.420312 2.734869 3.778459 3.760826 39 H 3.764696 3.876369 2.128195 3.649034 4.958601 40 H 5.137196 5.075627 3.422139 5.619732 6.451423 41 H 5.626338 5.709205 3.420811 5.397527 7.033207 42 H 5.096071 2.872843 3.941500 6.406538 5.613176 43 H 4.950038 5.467482 7.200233 5.791715 3.496165 44 H 6.496047 4.465613 5.023391 7.292469 6.999137 45 H 6.352839 6.887174 8.609814 6.897988 4.855224 46 H 4.568581 5.174308 6.202519 4.638898 3.713052 47 H 8.297400 8.728815 10.425968 8.646570 6.869732 48 H 7.043974 7.472176 8.564490 6.993486 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633066 6.826972 0.000000 19 C 1.381734 2.781346 7.990106 0.000000 20 C 2.750477 1.389601 8.157704 2.421299 0.000000 21 C 3.758063 4.310697 6.812317 4.515523 4.990871 22 C 6.652835 7.302863 1.365149 8.000033 8.562575 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907555 7.806802 1.474515 9.258155 9.173343 25 C 4.882508 4.336139 7.258648 5.549835 5.060479 26 C 9.118981 9.163336 2.508882 10.482219 10.525468 27 C 8.100491 7.582961 2.482649 9.404679 8.955322 28 C 10.311689 10.155808 3.777637 11.668610 11.532142 29 C 9.419438 8.749930 3.760812 10.707163 10.112902 30 C 10.450105 9.974532 4.269020 11.774562 11.348907 31 C 11.799232 11.195619 5.702845 13.109804 12.561102 32 H 2.730342 3.847400 4.308751 3.954220 4.807955 33 H 4.129571 4.489626 3.619967 5.458294 5.741314 34 H 2.886438 4.124123 4.769284 4.158718 5.113077 35 H 4.558227 3.852396 4.094874 5.580378 5.004131 36 H 3.371884 3.011337 5.346887 4.154549 3.853841 37 H 4.539825 4.635409 4.297715 5.500923 5.579129 38 H 4.019240 2.902835 4.940676 5.075033 4.221754 39 H 3.346577 1.082517 6.628930 3.863807 2.145902 40 H 2.150235 3.863638 8.634780 1.082349 3.406734 41 H 3.833451 2.163846 8.932689 3.394930 1.083091 42 H 3.696347 4.807700 7.076405 4.381782 5.368605 43 H 7.572343 8.342219 2.208861 8.907814 9.588275 44 H 5.766999 4.884360 7.970793 6.329741 5.514287 45 H 9.243741 9.554885 2.738302 10.607401 10.889564 46 H 7.335671 6.621379 2.669118 8.596808 7.983868 47 H 11.243943 11.186319 4.651800 12.608719 12.560759 48 H 9.755752 8.829143 4.627757 10.990569 10.160937 21 22 23 24 25 21 C 0.000000 22 C 6.877810 0.000000 23 C 5.057540 8.841453 0.000000 24 C 7.794980 2.536577 9.798865 0.000000 25 C 2.090439 7.684997 5.602169 7.940361 0.000000 26 C 8.857046 3.024695 11.097469 1.399334 9.079469 27 C 7.922898 3.767705 9.755928 1.398602 7.708950 28 C 9.882758 4.405924 12.201029 2.419729 9.891882 29 C 9.052171 4.948739 10.989668 2.419707 8.645879 30 C 9.974090 5.208875 12.155769 2.794668 9.697452 31 C 11.198737 6.619078 13.430800 4.228510 10.770652 32 H 4.946465 4.216075 4.823770 5.691125 6.037475 33 H 3.196444 3.838680 6.118601 4.634778 3.873736 34 H 2.646112 4.602989 5.098845 6.028140 4.138328 35 H 6.405429 4.860638 5.737933 4.898921 6.527629 36 H 6.158851 5.777565 4.330546 6.398315 6.582417 37 H 7.007850 4.626079 5.936654 5.362715 7.594298 38 H 3.697731 5.684342 5.121586 5.621482 3.161266 39 H 4.699147 7.294511 3.367809 7.439043 4.285021 40 H 5.021365 8.493849 2.159851 9.967300 6.293845 41 H 5.777340 9.439225 2.140006 9.853103 5.529347 42 H 1.080589 6.935198 5.160568 8.175343 3.149344 43 H 7.616485 1.079278 9.812375 2.940954 8.493888 44 H 3.134861 8.510269 6.188782 8.512330 1.080665 45 H 9.031909 2.728239 11.339632 2.159879 9.482251 46 H 7.297738 4.030393 8.850707 2.142379 6.971228 47 H 10.747700 5.066261 13.191205 3.402144 10.819041 48 H 9.357882 5.889134 11.141964 3.402306 8.719027 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140783 8.073322 7.518209 8.387591 33 H 5.729874 4.912656 6.821113 6.148411 7.004315 34 H 7.064868 6.465891 8.276955 7.770586 8.591760 35 H 6.222856 4.700754 7.164994 5.885060 7.023176 36 H 7.680218 6.374565 8.740127 7.612971 8.713956 37 H 6.504136 5.571650 7.605235 6.821176 7.746594 38 H 6.953989 5.251503 7.800885 6.323462 7.529359 39 H 8.825424 7.036136 9.710161 8.110566 9.395164 40 H 11.131899 10.222922 12.367290 11.552766 12.563536 41 H 11.230156 9.506842 12.165134 10.587580 11.875868 42 H 9.166848 8.467280 10.273107 9.652257 10.497054 43 H 2.914288 4.308196 4.247705 5.307129 5.285074 44 H 9.651592 8.130471 10.352834 8.945610 10.031776 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323068 3.266359 0.000000 34 H 9.955445 2.609235 1.777474 0.000000 35 H 8.269958 3.056907 4.252505 4.737692 0.000000 36 H 9.998109 2.499118 4.718431 4.534223 1.773728 37 H 9.061787 2.475842 4.855544 4.874938 1.772307 38 H 8.696779 4.038326 2.602118 3.469907 3.476144 39 H 10.547022 4.309733 4.531629 4.586280 3.548034 40 H 13.925696 4.478119 6.132917 4.635865 6.449538 41 H 13.025591 5.787439 6.596934 6.114253 5.567990 42 H 11.768254 4.908997 3.577183 2.545421 6.839453 43 H 6.624427 5.149971 4.681324 5.387652 5.914991 44 H 11.007274 6.968965 4.770271 5.190431 7.125858 45 H 4.580119 6.836557 5.939416 7.089141 6.680791 46 H 4.595369 5.573774 4.417184 5.955168 3.853201 47 H 2.673005 8.950169 7.712447 9.118783 8.180588 48 H 2.673250 8.046659 6.631868 8.289521 6.106294 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979978 4.813313 0.000000 39 H 3.160108 4.704806 2.417815 0.000000 40 H 4.958578 6.145956 6.051970 4.946065 0.000000 41 H 4.520973 6.285798 4.772441 2.497970 4.292602 42 H 6.427899 7.183830 4.527283 5.369704 4.667887 43 H 6.811897 5.585114 6.679979 8.355047 9.333342 44 H 7.265421 8.341871 3.684971 4.668811 7.108444 45 H 7.984099 6.705826 7.484091 9.328871 11.167679 46 H 5.550984 4.970072 4.332530 6.017772 9.468320 47 H 9.722214 8.513511 8.833329 10.767381 13.269070 48 H 7.862489 7.240338 6.401312 8.083091 11.894698 41 42 43 44 45 41 H 0.000000 42 H 6.243806 0.000000 43 H 10.483842 7.600786 0.000000 44 H 5.794005 4.164927 9.321554 0.000000 45 H 11.664737 9.218133 2.254608 10.136944 0.000000 46 H 8.489355 7.909423 4.778118 7.366578 4.288357 47 H 13.215236 11.089611 4.697720 11.287737 2.452660 48 H 10.532379 10.049597 6.327488 8.897988 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747193 0.0627365 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4851005314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1159. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2436 727. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000593 -0.000002667 -0.000002057 2 9 0.000000347 -0.000002020 -0.000000386 3 9 -0.000000294 0.000001176 0.000000325 4 8 -0.000000291 0.000001314 0.000000533 5 7 -0.000000002 -0.000000764 0.000002664 6 7 0.000000122 -0.000000147 -0.000001367 7 7 -0.000000371 0.000000141 0.000003679 8 7 -0.000000197 -0.000000621 0.000004788 9 7 -0.000000418 0.000002089 -0.000000550 10 6 -0.000000091 0.000000079 0.000000308 11 6 0.000000082 -0.000000257 -0.000001383 12 6 0.000000098 -0.000000928 0.000001217 13 6 -0.000000205 0.000000337 0.000000049 14 6 -0.000000071 0.000000892 -0.000002480 15 6 0.000000128 -0.000001071 -0.000001349 16 6 0.000000173 -0.000000652 -0.000000185 17 6 -0.000000200 0.000001704 0.000000749 18 6 0.000000195 -0.000001112 -0.000001413 19 6 0.000000218 -0.000000451 0.000000130 20 6 -0.000000391 0.000002032 0.000000529 21 6 0.000000633 -0.000002149 0.000003544 22 6 0.000000545 -0.000002466 -0.000001745 23 6 -0.000000192 0.000000940 0.000000199 24 6 0.000000168 -0.000000382 -0.000001332 25 6 -0.000000103 0.000000370 0.000004403 26 6 0.000000365 -0.000001149 -0.000001578 27 6 -0.000000170 0.000001040 -0.000000879 28 6 0.000000109 -0.000000584 -0.000001283 29 6 -0.000000364 0.000001663 -0.000000631 30 6 -0.000000161 0.000000899 -0.000000921 31 6 -0.000000122 0.000001567 -0.000000763 32 1 0.000000347 -0.000001156 -0.000001793 33 1 0.000000125 -0.000001275 0.000001283 34 1 0.000000412 -0.000002145 0.000000827 35 1 -0.000000247 0.000001789 -0.000002148 36 1 -0.000000137 0.000001367 -0.000002421 37 1 0.000000015 0.000000610 -0.000003552 38 1 -0.000000288 0.000001345 0.000001586 39 1 -0.000000520 0.000002551 0.000000722 40 1 0.000000219 -0.000001305 -0.000000246 41 1 -0.000000633 0.000003073 0.000000768 42 1 0.000000322 -0.000002550 0.000003238 43 1 0.000000691 -0.000003288 -0.000002014 44 1 -0.000000425 0.000001145 0.000005400 45 1 0.000000482 -0.000002263 -0.000002005 46 1 -0.000000274 0.000001621 -0.000000559 47 1 0.000000277 -0.000001128 -0.000001665 48 1 -0.000000501 0.000002784 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005400 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000064 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -1.46D-11 DEPred=-2.13D-11 R= 6.84D-01 Trust test= 6.84D-01 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-6.84406051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41455 0.58545 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 -0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 0.00000 2.49383 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.174287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743822 2.565073 2 9 0 -3.543918 -1.092379 1.743314 3 9 0 -7.012262 -1.094056 -1.394652 4 8 0 -0.864934 0.257821 -1.278705 5 7 0 -2.114339 2.041054 0.697259 6 7 0 1.541053 -1.028289 0.241965 7 7 0 -1.823938 2.732775 -0.429230 8 7 0 -3.466214 3.759433 0.714456 9 7 0 8.629804 0.991805 -1.645809 10 6 0 -1.554005 -0.222506 -0.148054 11 6 0 -0.891255 -1.574428 0.258637 12 6 0 -1.417107 0.803484 1.000069 13 6 0 -3.033842 -0.459030 -0.479762 14 6 0 -0.807066 -2.534100 -0.932193 15 6 0 0.474437 -1.399998 0.874076 16 6 0 -3.958615 -0.880205 0.471248 17 6 0 -3.520149 -0.263905 -1.771321 18 6 0 2.646799 -0.984812 1.067099 19 6 0 -5.295199 -1.101243 0.199451 20 6 0 -4.854830 -0.472619 -2.096980 21 6 0 -3.095981 2.667838 1.360323 22 6 0 2.403129 -1.339563 2.362634 23 6 0 -5.719287 -0.887648 -1.100511 24 6 0 3.942754 -0.568975 0.499848 25 6 0 -2.662295 3.750475 -0.374540 26 6 0 5.123748 -0.629175 1.248022 27 6 0 4.000751 -0.101165 -0.816920 28 6 0 6.329863 -0.228388 0.701845 29 6 0 5.202460 0.301263 -1.373867 30 6 0 6.374301 0.240241 -0.615012 31 6 0 7.622243 0.655961 -1.185735 32 1 0 -1.536909 -2.014338 1.022459 33 1 0 -0.359604 1.030088 1.143003 34 1 0 -1.830302 0.414709 1.928983 35 1 0 -0.148691 -2.126447 -1.698747 36 1 0 -1.794591 -2.698534 -1.367326 37 1 0 -0.410367 -3.498509 -0.607856 38 1 0 -1.055012 1.212105 -1.357859 39 1 0 -2.820808 0.053017 -2.534424 40 1 0 -5.976134 -1.427354 0.974989 41 1 0 -5.224463 -0.319201 -3.103420 42 1 0 -3.498464 2.302311 2.294169 43 1 0 3.089274 -1.380399 3.194726 44 1 0 -2.688786 4.508209 -1.144588 45 1 0 5.108293 -0.998710 2.266745 46 1 0 3.087355 -0.056673 -1.396366 47 1 0 7.239453 -0.279400 1.288841 48 1 0 5.237940 0.664104 -2.394576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417493 0.000000 3 F 8.735702 4.677205 0.000000 4 O 4.623908 4.258238 6.295288 0.000000 5 N 5.099315 3.599490 6.180182 2.940300 0.000000 6 N 2.557119 5.302366 8.708734 3.123347 4.794794 7 N 5.968002 4.723355 6.518848 2.786878 1.353436 8 N 7.173865 4.960310 6.370176 4.795898 2.186479 9 N 9.346068 12.807399 15.782525 9.530139 11.046605 10 C 3.869300 2.879879 5.666231 1.408512 2.480370 11 C 2.834293 3.077865 6.358525 2.391914 3.841879 12 C 3.690892 2.944492 6.375037 2.407375 1.452379 13 C 5.021830 2.367145 4.131357 2.419989 2.912265 14 C 3.907873 4.089896 6.386865 2.813938 5.029524 15 C 1.747038 4.122788 7.828882 3.029315 4.309740 16 C 5.222605 1.354674 3.584979 3.732064 3.462108 17 C 6.261439 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228468 9.968431 4.402182 5.653413 19 C 6.520807 2.334647 2.342973 4.864077 4.498857 20 C 7.398284 4.104930 2.352437 4.137921 4.651518 21 C 5.973693 3.806121 6.089252 4.213101 1.340199 22 C 1.716439 5.984314 10.140367 5.146963 5.882989 23 C 7.482402 3.586292 1.341979 4.990851 4.980454 24 C 3.982000 7.607261 11.130014 5.192371 6.598454 25 C 7.103097 5.358712 6.590320 4.030713 2.090724 26 C 4.704288 8.694154 12.429102 6.560140 7.734557 27 C 4.972034 8.028657 11.072762 4.900716 6.654034 28 C 6.077263 9.966076 13.533550 7.478241 8.743851 29 C 6.288565 9.389259 12.294177 6.068297 7.800768 30 C 6.761106 10.281471 13.475469 7.269617 8.776218 31 C 8.190989 11.675579 14.740248 8.497019 10.013250 32 H 2.769561 2.323300 6.055479 3.302971 4.109183 33 H 3.307886 3.873641 7.430312 2.591607 2.073604 34 H 3.421684 2.289599 6.338424 3.353478 2.059811 35 H 4.373713 4.944153 6.947439 2.524713 5.193523 36 H 4.778752 3.913561 5.458863 3.100347 5.179618 37 H 3.806127 4.597456 7.070040 3.842745 5.940842 38 H 5.232136 4.595930 6.388157 0.976243 2.456184 39 H 6.478034 4.487078 4.492565 2.333285 3.859426 40 H 6.916150 2.572587 2.607652 5.834665 5.198120 41 H 8.356037 5.187761 2.591623 4.761095 5.448746 42 H 5.871212 3.439394 6.122866 4.886804 2.129362 43 H 2.452216 6.796233 11.098892 6.191213 6.709789 44 H 8.040907 6.359073 7.080984 4.627117 3.131972 45 H 4.434233 8.668536 12.661863 7.058933 7.991863 46 H 4.900542 7.409727 10.152755 3.966528 5.986764 47 H 6.776526 10.823519 14.525019 8.518333 9.655459 48 H 7.110699 9.865515 12.416055 6.217340 8.093914 6 7 8 9 10 6 N 0.000000 7 N 5.091097 0.000000 8 N 6.943937 2.249248 0.000000 9 N 7.608867 10.667322 12.631084 0.000000 10 C 3.221923 2.980874 4.500701 10.364737 0.000000 11 C 2.492924 4.460387 5.940393 10.043059 1.559592 12 C 3.561015 2.435276 3.608054 10.391177 1.545828 13 C 4.666327 3.413801 4.405512 11.811233 1.534891 14 C 3.026513 5.387668 7.027879 10.099295 2.552696 15 C 1.294373 4.905195 6.494147 8.864567 2.558478 16 C 5.506437 4.292008 4.672029 12.901730 2.568706 17 C 5.500307 3.695731 4.729614 12.215314 2.549987 18 C 1.380366 6.003910 7.746041 6.860264 4.438971 19 C 6.836774 5.210047 5.218868 14.201815 3.858688 20 C 6.832772 4.716169 5.267133 13.571421 3.841396 21 C 6.034415 2.196545 1.321286 12.220472 3.606519 22 C 2.310260 6.499733 7.947669 7.763657 4.817704 23 C 7.384752 5.360208 5.474103 14.481923 4.324253 24 C 2.458788 6.709655 8.583356 5.385936 5.545645 25 C 6.394122 1.319677 1.353617 11.693497 4.130881 26 C 3.742612 7.898495 9.660851 4.826412 6.834237 27 C 2.833886 6.489108 8.544291 4.828019 5.596197 28 C 4.876887 8.748273 10.576673 3.505721 7.929548 29 C 4.217170 7.494989 9.563784 3.506777 6.886710 30 C 5.069898 8.570785 10.535082 2.591270 7.955515 31 C 6.469613 9.701329 11.670311 1.157428 9.276422 32 H 3.324954 4.972411 6.095369 10.932457 2.140340 33 H 2.943005 2.741411 4.157404 9.412140 2.159263 34 H 4.036621 3.306757 3.916436 11.069146 2.190084 35 H 2.797776 5.294352 7.174475 9.316022 2.829230 36 H 4.062765 5.511805 6.988095 11.061834 2.770418 37 H 3.260709 6.392103 7.985264 10.147165 3.500217 38 H 3.783961 1.940628 4.073975 9.691600 1.941837 39 H 5.282367 3.550590 4.970844 11.523345 2.715781 40 H 7.563377 6.043115 5.768044 15.035103 4.718910 41 H 7.580674 5.294281 5.856865 13.992286 4.713364 42 H 6.379747 3.225871 2.149358 12.819350 4.014982 43 H 3.352576 7.361447 8.691608 7.730174 5.837374 44 H 7.104004 2.100444 2.149676 11.862833 4.965931 45 H 4.101927 8.321544 9.928329 5.627722 7.128812 46 H 2.453409 5.730372 7.871944 5.646261 4.809158 47 H 5.841964 9.704124 11.456588 3.487292 8.910264 48 H 4.845876 7.616568 9.747279 3.488951 7.208568 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529362 0.000000 14 C 1.531710 3.904517 3.077197 0.000000 15 C 1.508080 2.906741 3.876379 2.488181 0.000000 16 C 3.152117 3.094143 1.391767 3.825869 4.481562 17 C 3.570614 3.639053 1.393805 3.635759 4.923977 18 C 3.676831 4.440476 5.910914 4.280963 2.220089 19 C 4.429687 4.394152 2.446938 4.845311 5.816620 20 C 4.740553 4.799802 2.435483 4.689438 6.171572 21 C 4.906256 2.534603 3.628647 6.128207 5.434299 22 C 3.915984 4.587313 6.198000 4.752699 2.437069 23 C 5.062494 5.077511 2.789383 5.183536 6.521021 24 C 4.943356 5.555356 7.045894 5.336033 3.586066 25 C 5.647308 3.482068 4.227180 6.576377 6.158368 26 C 6.168683 6.700506 8.340292 6.599745 4.727589 27 C 5.221021 5.785588 7.051755 5.389580 4.120841 28 C 7.358859 7.821077 9.440781 7.676076 5.973972 29 C 6.581539 7.050282 8.319504 6.659487 5.504702 30 C 7.539536 7.976953 9.435064 7.705168 6.302076 31 C 8.918548 9.301040 10.737492 9.016320 7.717572 32 H 1.092618 2.820457 2.629916 2.150229 2.108304 33 H 2.801475 1.090914 3.464447 4.148506 2.583266 34 H 2.761979 1.088466 2.830898 4.234243 3.117340 35 H 2.165059 4.180548 3.548281 1.089608 2.745075 36 H 2.173335 4.243958 2.709038 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734870 3.778455 3.760828 39 H 3.764697 3.876367 2.128195 3.649038 4.958606 40 H 5.137196 5.075627 3.422139 5.619741 6.451418 41 H 5.626341 5.709203 3.420811 5.397536 7.033211 42 H 5.096081 2.872843 3.941520 6.406552 5.613172 43 H 4.950038 5.467480 7.200231 5.791714 3.496165 44 H 6.496047 4.465614 5.023397 7.292469 6.999135 45 H 6.352836 6.887178 8.609815 6.897978 4.855222 46 H 4.568584 5.174259 6.202508 4.638925 3.713054 47 H 8.297399 8.728806 10.425968 8.646568 6.869731 48 H 7.043977 7.472128 8.564480 6.993510 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633059 6.826975 0.000000 19 C 1.381734 2.781346 7.990100 0.000000 20 C 2.750478 1.389601 8.157707 2.421299 0.000000 21 C 3.758085 4.310711 6.812294 4.515546 4.990888 22 C 6.652829 7.302865 1.365150 8.000025 8.562577 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907548 7.806805 1.474515 9.258149 9.173347 25 C 4.882520 4.336145 7.258632 5.549848 5.060488 26 C 9.118975 9.163341 2.508882 10.482214 10.525473 27 C 8.100481 7.582961 2.482649 9.404672 8.955326 28 C 10.311683 10.155813 3.777637 11.668605 11.532148 29 C 9.419427 8.749931 3.760813 10.707157 10.112907 30 C 10.450096 9.974535 4.269020 11.774556 11.348912 31 C 11.799223 11.195622 5.702844 13.109798 12.561107 32 H 2.730338 3.847397 4.308751 3.954216 4.807952 33 H 4.129571 4.489627 3.619951 5.458293 5.741314 34 H 2.886435 4.124118 4.769270 4.158714 5.113072 35 H 4.558236 3.852410 4.094875 5.580390 5.004147 36 H 3.371894 3.011342 5.346888 4.154562 3.853850 37 H 4.539828 4.635413 4.297721 5.500928 5.579136 38 H 4.019241 2.902835 4.940675 5.075035 4.221755 39 H 3.346577 1.082517 6.628936 3.863807 2.145902 40 H 2.150235 3.863638 8.634773 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696375 4.807717 7.076379 4.381812 5.368627 43 H 7.572335 8.342221 2.208861 8.907805 9.588275 44 H 5.767009 4.884365 7.970779 6.329753 5.514294 45 H 9.243737 9.554890 2.738302 10.607397 10.889569 46 H 7.335658 6.621378 2.669118 8.596800 7.983870 47 H 11.243938 11.186325 4.651800 12.608715 12.560765 48 H 9.755740 8.829143 4.627757 10.990562 10.160941 21 22 23 24 25 21 C 0.000000 22 C 6.877798 0.000000 23 C 5.057561 8.841450 0.000000 24 C 7.794945 2.536577 9.798865 0.000000 25 C 2.090439 7.684993 5.602180 7.940332 0.000000 26 C 8.857023 3.024695 11.097470 1.399334 9.079455 27 C 7.922839 3.767704 9.755928 1.398602 7.708892 28 C 9.882725 4.405924 12.201029 2.419729 9.891858 29 C 9.052105 4.948738 10.989668 2.419707 8.645813 30 C 9.974037 5.208874 12.155769 2.794667 9.697404 31 C 11.198677 6.619077 13.430801 4.228509 10.770597 32 H 4.946477 4.216075 4.823766 5.691126 6.037480 33 H 3.196438 3.838677 6.118601 4.634753 3.873735 34 H 2.646112 4.602984 5.098840 6.028121 4.138329 35 H 6.405435 4.860636 5.737948 4.898924 6.527629 36 H 6.158866 5.777564 4.330558 6.398319 6.582419 37 H 7.007858 4.626079 5.936660 5.362727 7.594299 38 H 3.697733 5.684348 5.121587 5.621476 3.161265 39 H 4.699155 7.294517 3.367809 7.439050 4.285023 40 H 5.021390 8.493839 2.159851 9.967292 6.293860 41 H 5.777355 9.439228 2.140006 9.853111 5.529354 42 H 1.080589 6.935181 5.160596 8.175305 3.149344 43 H 7.616471 1.079278 9.812371 2.940953 8.493884 44 H 3.134861 8.510267 6.188792 8.512303 1.080665 45 H 9.031904 2.728240 11.339632 2.159879 9.482256 46 H 7.297666 4.030391 8.850706 2.142379 6.971153 47 H 10.747675 5.066262 13.191206 3.402144 10.819026 48 H 9.357802 5.889133 11.141964 3.402305 8.718942 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806902 6.140785 8.073321 7.518211 8.387592 33 H 5.729863 4.912609 6.821095 6.148364 7.004281 34 H 7.064858 6.465857 8.276940 7.770550 8.591733 35 H 6.222851 4.700771 7.164993 5.885078 7.023184 36 H 7.680215 6.374580 8.740128 7.612986 8.713965 37 H 6.504136 5.571680 7.605242 6.821207 7.746614 38 H 6.953992 5.251480 7.800883 6.323437 7.529345 39 H 8.825433 7.036140 9.710170 8.110571 9.395171 40 H 11.131892 10.222913 12.367282 11.552757 12.563527 41 H 11.230165 9.506850 12.165143 10.587589 11.875878 42 H 9.166820 8.467220 10.273069 9.652190 10.496998 43 H 2.914289 4.308194 4.247705 5.307126 5.285072 44 H 9.651580 8.130413 10.352811 8.945543 10.031727 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323032 3.266361 0.000000 34 H 9.955414 2.609240 1.777474 0.000000 35 H 8.269968 3.056907 4.252498 4.737691 0.000000 36 H 9.998118 2.499119 4.718428 4.534226 1.773728 37 H 9.061809 2.475840 4.855541 4.874940 1.772307 38 H 8.696762 4.038326 2.602121 3.469906 3.476140 39 H 10.547029 4.309730 4.531629 4.586276 3.548046 40 H 13.925687 4.478115 6.132916 4.635862 6.449549 41 H 13.025601 5.787436 6.596934 6.114248 5.568007 42 H 11.768191 4.909013 3.577175 2.545421 6.839463 43 H 6.624424 5.149971 4.681322 5.387648 5.914988 44 H 11.007217 6.968970 4.770271 5.190432 7.125856 45 H 4.580119 6.836554 5.939421 7.089143 6.680778 46 H 4.595369 5.573777 4.417122 5.955124 3.853231 47 H 2.673005 8.950168 7.712437 9.118773 8.180583 48 H 2.673250 8.046662 6.631810 8.289476 6.106320 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979970 4.813310 0.000000 39 H 3.160107 4.704809 2.417814 0.000000 40 H 4.958592 6.145961 6.051972 4.946065 0.000000 41 H 4.520980 6.285806 4.772441 2.497970 4.292602 42 H 6.427922 7.183843 4.527286 5.369717 4.667921 43 H 6.811897 5.585115 6.679986 8.355053 9.333330 44 H 7.265420 8.341870 3.684970 4.668812 7.108458 45 H 7.984089 6.705813 7.484103 9.328880 11.167672 46 H 5.551007 4.970115 4.332492 6.017774 9.468311 47 H 9.722211 8.513511 8.833332 10.767391 13.269063 48 H 7.862511 7.240379 6.401276 8.083094 11.894689 41 42 43 44 45 41 H 0.000000 42 H 6.243826 0.000000 43 H 10.483845 7.600767 0.000000 44 H 5.794011 4.164927 9.321552 0.000000 45 H 11.664744 9.218122 2.254612 10.136952 0.000000 46 H 8.489362 7.909354 4.778115 7.366501 4.288357 47 H 13.215246 11.089580 4.697720 11.287724 2.452660 48 H 10.532389 10.049519 6.327484 8.897899 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747189 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4854197984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3160. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 3456 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3160. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2832 2486. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000592 -0.000002753 -0.000001775 2 9 0.000000392 -0.000002054 -0.000000302 3 9 -0.000000180 0.000001195 0.000000315 4 8 -0.000000257 0.000001303 0.000000557 5 7 0.000000135 -0.000000706 0.000002683 6 7 0.000000009 -0.000000247 -0.000001326 7 7 -0.000000200 0.000000427 0.000003252 8 7 -0.000000045 -0.000001102 0.000004933 9 7 -0.000000386 0.000002059 -0.000000553 10 6 -0.000000000 0.000000060 0.000000080 11 6 0.000000131 -0.000000425 -0.000001449 12 6 0.000000188 -0.000001253 0.000001288 13 6 0.000000006 0.000000360 0.000000299 14 6 -0.000000112 0.000000970 -0.000002426 15 6 0.000000306 -0.000000824 -0.000001587 16 6 0.000000119 -0.000000660 -0.000000106 17 6 -0.000000378 0.000001719 0.000000424 18 6 0.000000372 -0.000000998 -0.000001447 19 6 0.000000013 -0.000000454 -0.000000095 20 6 -0.000000386 0.000002020 0.000000538 21 6 -0.000000102 -0.000001404 0.000003555 22 6 0.000000464 -0.000002462 -0.000001871 23 6 -0.000000223 0.000000897 0.000000376 24 6 0.000000120 -0.000000413 -0.000001253 25 6 -0.000000063 0.000000194 0.000004604 26 6 0.000000182 -0.000001134 -0.000001595 27 6 -0.000000153 0.000000977 -0.000000800 28 6 0.000000153 -0.000000479 -0.000001460 29 6 -0.000000265 0.000001643 -0.000000621 30 6 -0.000000124 0.000000877 -0.000000898 31 6 -0.000000240 0.000001575 -0.000000724 32 1 0.000000270 -0.000001177 -0.000001724 33 1 0.000000228 -0.000001263 0.000001231 34 1 0.000000369 -0.000002118 0.000000927 35 1 -0.000000254 0.000001776 -0.000002137 36 1 -0.000000171 0.000001365 -0.000002427 37 1 0.000000020 0.000000609 -0.000003555 38 1 -0.000000363 0.000001380 0.000001605 39 1 -0.000000498 0.000002582 0.000000682 40 1 0.000000271 -0.000001295 -0.000000238 41 1 -0.000000592 0.000003079 0.000000790 42 1 0.000000402 -0.000002603 0.000003208 43 1 0.000000684 -0.000003322 -0.000001987 44 1 -0.000000429 0.000001089 0.000005453 45 1 0.000000502 -0.000002213 -0.000001981 46 1 -0.000000284 0.000001574 -0.000000597 47 1 0.000000279 -0.000001094 -0.000001617 48 1 -0.000000504 0.000002721 -0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005453 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000039 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 2.46D-11 DEPred=-2.17D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.65231462D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59158 0.40842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 -0.00000 0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 -0.00000 0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 0.00000 -0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 -0.00000 0.00000 0.00000 0.00000 2.64075 R50 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0.00000 0.00000 0.00000 -3.06352 D43 1.13364 0.00000 0.00000 0.00000 0.00000 1.13364 D44 -0.96829 0.00000 0.00000 0.00000 0.00000 -0.96829 D45 -0.95310 0.00000 0.00000 0.00000 0.00000 -0.95309 D46 -3.03913 0.00000 0.00000 0.00000 0.00000 -3.03912 D47 1.14213 0.00000 0.00000 0.00000 0.00000 1.14213 D48 -3.09324 0.00000 0.00000 0.00000 0.00000 -3.09324 D49 0.05333 0.00000 0.00000 0.00000 0.00000 0.05333 D50 1.13171 -0.00000 0.00000 0.00000 0.00000 1.13171 D51 -2.00490 -0.00000 0.00000 0.00000 0.00000 -2.00490 D52 -0.98601 0.00000 0.00000 0.00000 0.00000 -0.98601 D53 2.16056 0.00000 0.00000 0.00000 0.00000 2.16056 D54 1.12514 -0.00000 -0.00000 0.00000 -0.00000 1.12514 D55 -0.97777 -0.00000 -0.00000 0.00000 -0.00000 -0.97777 D56 -3.06705 -0.00000 -0.00000 0.00000 -0.00000 -3.06705 D57 -1.07359 0.00000 -0.00000 0.00000 -0.00000 -1.07359 D58 3.10669 0.00000 -0.00000 0.00000 -0.00000 3.10669 D59 1.01741 0.00000 -0.00000 0.00000 -0.00000 1.01741 D60 -3.11878 -0.00000 -0.00000 0.00000 -0.00000 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0.00262 D79 0.00162 -0.00000 0.00000 -0.00000 0.00000 0.00162 D80 -3.13980 -0.00000 0.00000 0.00000 0.00000 -3.13980 D81 -0.00055 -0.00000 0.00000 -0.00000 0.00000 -0.00055 D82 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D83 3.13258 0.00000 0.00000 0.00000 0.00000 3.13258 D84 -0.00782 0.00000 0.00000 0.00000 0.00000 -0.00782 D85 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D86 -3.13368 -0.00000 -0.00000 -0.00000 -0.00000 -3.13368 D87 3.13831 0.00000 0.00000 -0.00000 0.00000 3.13832 D88 0.00276 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D89 -3.03092 -0.00000 -0.00001 -0.00000 -0.00001 -3.03093 D90 0.11139 -0.00000 -0.00001 -0.00000 -0.00001 0.11138 D91 0.11603 -0.00000 -0.00001 -0.00000 -0.00001 0.11602 D92 -3.02485 -0.00000 -0.00001 -0.00000 -0.00001 -3.02486 D93 -3.14149 0.00000 -0.00000 0.00000 -0.00000 -3.14149 D94 0.00160 0.00000 -0.00000 0.00000 0.00000 0.00160 D95 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D96 -3.14016 0.00000 -0.00000 0.00000 -0.00000 -3.14016 D97 3.14100 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 0.00000 0.00000 -0.00000 0.00000 -0.00176 D100 3.13832 0.00000 0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 -0.00000 0.00000 -0.00000 -3.13575 D102 0.01327 -0.00000 -0.00000 0.00000 -0.00000 0.01327 D103 0.00514 0.00000 -0.00000 0.00000 -0.00000 0.00514 D104 -3.12903 -0.00000 -0.00000 0.00000 -0.00000 -3.12903 D105 3.13683 0.00000 0.00000 -0.00000 0.00000 3.13683 D106 -0.00300 -0.00000 0.00000 -0.00000 0.00000 -0.00300 D107 -0.00407 0.00000 0.00000 -0.00000 0.00000 -0.00407 D108 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D109 -0.00279 -0.00000 0.00000 0.00000 0.00000 -0.00278 D110 -3.14075 -0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13150 -0.00000 0.00000 0.00000 0.00000 3.13150 D112 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D113 0.00066 -0.00000 -0.00000 0.00000 -0.00000 0.00066 D114 -3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 -0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 -0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.272220D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743818 2.565074 2 9 0 -3.543920 -1.092378 1.743313 3 9 0 -7.012258 -1.094056 -1.394660 4 8 0 -0.864933 0.257828 -1.278701 5 7 0 -2.114343 2.041055 0.697266 6 7 0 1.541055 -1.028287 0.241965 7 7 0 -1.823941 2.732780 -0.429220 8 7 0 -3.466230 3.759425 0.714460 9 7 0 8.629808 0.991792 -1.645815 10 6 0 -1.554004 -0.222503 -0.148051 11 6 0 -0.891254 -1.574425 0.258638 12 6 0 -1.417109 0.803486 1.000074 13 6 0 -3.033840 -0.459028 -0.479762 14 6 0 -0.807065 -2.534096 -0.932193 15 6 0 0.474438 -1.399994 0.874077 16 6 0 -3.958615 -0.880204 0.471246 17 6 0 -3.520145 -0.263902 -1.771322 18 6 0 2.646801 -0.984810 1.067099 19 6 0 -5.295199 -1.101243 0.199447 20 6 0 -4.854826 -0.472617 -2.096983 21 6 0 -3.095994 2.667830 1.360325 22 6 0 2.403131 -1.339561 2.362634 23 6 0 -5.719284 -0.887648 -1.100516 24 6 0 3.942757 -0.568976 0.499847 25 6 0 -2.662304 3.750475 -0.374531 26 6 0 5.123749 -0.629166 1.248024 27 6 0 4.000756 -0.101179 -0.816926 28 6 0 6.329864 -0.228382 0.701846 29 6 0 5.202465 0.301247 -1.373874 30 6 0 6.374304 0.240235 -0.615016 31 6 0 7.622246 0.655951 -1.185740 32 1 0 -1.536908 -2.014336 1.022460 33 1 0 -0.359606 1.030092 1.143007 34 1 0 -1.830303 0.414708 1.928987 35 1 0 -0.148690 -2.126441 -1.698747 36 1 0 -1.794590 -2.698530 -1.367325 37 1 0 -0.410365 -3.498504 -0.607857 38 1 0 -1.055013 1.212111 -1.357854 39 1 0 -2.820804 0.053021 -2.534424 40 1 0 -5.976134 -1.427355 0.974983 41 1 0 -5.224457 -0.319199 -3.103424 42 1 0 -3.498480 2.302298 2.294169 43 1 0 3.089276 -1.380398 3.194726 44 1 0 -2.688796 4.508211 -1.144578 45 1 0 5.108293 -0.998691 2.266750 46 1 0 3.087360 -0.056693 -1.396374 47 1 0 7.239453 -0.279386 1.288845 48 1 0 5.237946 0.664078 -2.394587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417497 0.000000 3 F 8.735703 4.677205 0.000000 4 O 4.623906 4.258238 6.295287 0.000000 5 N 5.099314 3.599487 6.180181 2.940301 0.000000 6 N 2.557119 5.302370 8.708733 3.123347 4.794798 7 N 5.968001 4.723353 6.518849 2.786880 1.353436 8 N 7.173865 4.960300 6.370163 4.795896 2.186479 9 N 9.346068 12.807404 15.782524 9.530141 11.046618 10 C 3.869299 2.879880 5.666231 1.408511 2.480369 11 C 2.834293 3.077867 6.358525 2.391914 3.841879 12 C 3.690891 2.944492 6.375038 2.407375 1.452379 13 C 5.021830 2.367145 4.131357 2.419988 2.912264 14 C 3.907874 4.089897 6.386863 2.813939 5.029524 15 C 1.747038 4.122791 7.828882 3.029314 4.309741 16 C 5.222607 1.354674 3.584979 3.732063 3.462105 17 C 6.261439 3.611038 3.609139 2.750459 3.658282 18 C 2.535371 6.228472 9.968431 4.402182 5.653418 19 C 6.520809 2.334647 2.342973 4.864077 4.498855 20 C 7.398284 4.104930 2.352436 4.137920 4.651518 21 C 5.973693 3.806112 6.089241 4.213099 1.340199 22 C 1.716439 5.984319 10.140369 5.146961 5.882991 23 C 7.482404 3.586292 1.341979 4.990850 4.980454 24 C 3.982000 7.607265 11.130014 5.192371 6.598461 25 C 7.103096 5.358707 6.590314 4.030713 2.090724 26 C 4.704288 8.694157 12.429102 6.560138 7.734559 27 C 4.972034 8.028663 11.072762 4.900719 6.654049 28 C 6.077263 9.966080 13.533549 7.478240 8.743855 29 C 6.288565 9.389265 12.294176 6.068300 7.800784 30 C 6.761106 10.281476 13.475468 7.269618 8.776228 31 C 8.190989 11.675585 14.740247 8.497021 10.013261 32 H 2.769561 2.323302 6.055481 3.302971 4.109182 33 H 3.307885 3.873643 7.430313 2.591605 2.073604 34 H 3.421682 2.289600 6.338428 3.353478 2.059810 35 H 4.373715 4.944153 6.947435 2.524714 5.193524 36 H 4.778752 3.913559 5.458859 3.100349 5.179617 37 H 3.806129 4.597457 7.070037 3.842746 5.940842 38 H 5.232134 4.595929 6.388156 0.976243 2.456185 39 H 6.478033 4.487078 4.492565 2.333284 3.859427 40 H 6.916153 2.572587 2.607652 5.834664 5.198117 41 H 8.356037 5.187761 2.591623 4.761094 5.448747 42 H 5.871213 3.439380 6.122852 4.886801 2.129362 43 H 2.452216 6.796238 11.098894 6.191212 6.709791 44 H 8.040906 6.359069 7.080979 4.627118 3.131972 45 H 4.434233 8.668538 12.661863 7.058930 7.991859 46 H 4.900543 7.409734 10.152755 3.966535 5.986785 47 H 6.776526 10.823522 14.525018 8.518331 9.655460 48 H 7.110700 9.865522 12.416054 6.217345 8.093934 6 7 8 9 10 6 N 0.000000 7 N 5.091101 0.000000 8 N 6.943943 2.249249 0.000000 9 N 7.608867 10.667333 12.631106 0.000000 10 C 3.221924 2.980875 4.500698 10.364740 0.000000 11 C 2.492924 4.460389 5.940390 10.043059 1.559592 12 C 3.561019 2.435276 3.608053 10.391185 1.545828 13 C 4.666328 3.413803 4.405505 11.811234 1.534891 14 C 3.026512 5.387671 7.027875 10.099293 2.552696 15 C 1.294373 4.905196 6.494148 8.864567 2.558478 16 C 5.506439 4.292007 4.672018 12.901733 2.568706 17 C 5.500305 3.695734 4.729607 12.215313 2.549987 18 C 1.380366 6.003914 7.746049 6.860265 4.438972 19 C 6.836775 5.210046 5.218856 14.201816 3.858688 20 C 6.832770 4.716171 5.267124 13.571419 3.841395 21 C 6.034420 2.196545 1.321286 12.220491 3.606516 22 C 2.310260 6.499734 7.947675 7.763657 4.817704 23 C 7.384752 5.360209 5.474091 14.481923 4.324253 24 C 2.458788 6.709661 8.583368 5.385936 5.545647 25 C 6.394127 1.319677 1.353617 11.693515 4.130881 26 C 3.742612 7.898495 9.660858 4.826412 6.834237 27 C 2.833886 6.489124 8.544313 4.828019 5.596201 28 C 4.876887 8.748275 10.576683 3.505721 7.929548 29 C 4.217170 7.495005 9.563807 3.506777 6.886714 30 C 5.069898 8.570795 10.535100 2.591270 7.955518 31 C 6.469613 9.701340 11.670331 1.157428 9.276425 32 H 3.324954 4.972411 6.095365 10.932456 2.140340 33 H 2.943010 2.741409 4.157406 9.412149 2.159262 34 H 4.036624 3.306757 3.916435 11.069153 2.190084 35 H 2.797775 5.294355 7.174473 9.316019 2.829230 36 H 4.062765 5.511808 6.988089 11.061831 2.770419 37 H 3.260707 6.392105 7.985260 10.147159 3.500217 38 H 3.783962 1.940630 4.073974 9.691605 1.941837 39 H 5.282364 3.550595 4.970840 11.523342 2.715781 40 H 7.563379 6.043114 5.768031 15.035106 4.718910 41 H 7.580671 5.294285 5.856857 13.992282 4.713363 42 H 6.379753 3.225871 2.149358 12.819370 4.014977 43 H 3.352576 7.361448 8.691615 7.730175 5.837374 44 H 7.104009 2.100444 2.149676 11.862851 4.965931 45 H 4.101928 8.321538 9.928329 5.627722 7.128810 46 H 2.453408 5.730395 7.871971 5.646261 4.809165 47 H 5.841964 9.704123 11.456595 3.487292 8.910264 48 H 4.845875 7.616590 9.747309 3.488951 7.208574 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904518 3.077195 0.000000 15 C 1.508080 2.906742 3.876380 2.488181 0.000000 16 C 3.152118 3.094143 1.391767 3.825868 4.481564 17 C 3.570613 3.639054 1.393805 3.635756 4.923976 18 C 3.676831 4.440480 5.910915 4.280963 2.220089 19 C 4.429688 4.394153 2.446938 4.845309 5.816622 20 C 4.740553 4.799802 2.435483 4.689435 6.171571 21 C 4.906253 2.534603 3.628640 6.128202 5.434300 22 C 3.915984 4.587314 6.198000 4.752699 2.437069 23 C 5.062494 5.077512 2.789383 5.183534 6.521021 24 C 4.943356 5.555361 7.045894 5.336032 3.586066 25 C 5.647307 3.482067 4.227177 6.576376 6.158369 26 C 6.168684 6.700507 8.340291 6.599747 4.727589 27 C 5.221020 5.785600 7.051757 5.389574 4.120840 28 C 7.358859 7.821079 9.440781 7.676076 5.973972 29 C 6.581539 7.050293 8.319506 6.659482 5.504701 30 C 7.539536 7.976960 9.435065 7.705166 6.302076 31 C 8.918548 9.301048 10.737494 9.016317 7.717572 32 H 1.092618 2.820457 2.629917 2.150229 2.108304 33 H 2.801476 1.090914 3.464447 4.148507 2.583268 34 H 2.761979 1.088466 2.830900 4.234243 3.117341 35 H 2.165059 4.180549 3.548279 1.089608 2.745075 36 H 2.173335 4.243959 2.709036 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717121 38 H 3.225623 2.420312 2.734869 3.778456 3.760828 39 H 3.764696 3.876368 2.128195 3.649036 4.958604 40 H 5.137196 5.075627 3.422139 5.619739 6.451420 41 H 5.626340 5.709204 3.420811 5.397533 7.033209 42 H 5.096076 2.872843 3.941510 6.406546 5.613173 43 H 4.950038 5.467482 7.200232 5.791714 3.496165 44 H 6.496048 4.465614 5.023395 7.292469 6.999136 45 H 6.352838 6.887175 8.609814 6.897982 4.855223 46 H 4.568583 5.174274 6.202512 4.638916 3.713053 47 H 8.297400 8.728806 10.425967 8.646570 6.869732 48 H 7.043976 7.472142 8.564483 6.993502 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633061 6.826974 0.000000 19 C 1.381734 2.781346 7.990102 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758074 4.310704 6.812302 4.515535 4.990880 22 C 6.652831 7.302864 1.365149 8.000028 8.562576 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907550 7.806803 1.474515 9.258151 9.173346 25 C 4.882515 4.336143 7.258638 5.549842 5.060484 26 C 9.118977 9.163339 2.508882 10.482216 10.525471 27 C 8.100484 7.582961 2.482649 9.404675 8.955325 28 C 10.311685 10.155811 3.777637 11.668606 11.532146 29 C 9.419431 8.749930 3.760813 10.707159 10.112905 30 C 10.450099 9.974534 4.269020 11.774558 11.348910 31 C 11.799225 11.195621 5.702845 13.109800 12.561105 32 H 2.730340 3.847398 4.308751 3.954218 4.807953 33 H 4.129572 4.489626 3.619955 5.458294 5.741314 34 H 2.886437 4.124120 4.769273 4.158716 5.113074 35 H 4.558235 3.852405 4.094874 5.580387 5.004142 36 H 3.371892 3.011339 5.346888 4.154559 3.853846 37 H 4.539828 4.635411 4.297720 5.500927 5.579133 38 H 4.019240 2.902834 4.940676 5.075034 4.221754 39 H 3.346577 1.082517 6.628934 3.863807 2.145902 40 H 2.150235 3.863638 8.634775 1.082349 3.406734 41 H 3.833451 2.163846 8.932692 3.394930 1.083091 42 H 3.696362 4.807709 7.076388 4.381798 5.368617 43 H 7.572338 8.342221 2.208861 8.907808 9.588275 44 H 5.767005 4.884364 7.970784 6.329748 5.514291 45 H 9.243738 9.554888 2.738302 10.607398 10.889567 46 H 7.335662 6.621378 2.669118 8.596803 7.983870 47 H 11.243939 11.186322 4.651800 12.608716 12.560763 48 H 9.755744 8.829143 4.627757 10.990564 10.160940 21 22 23 24 25 21 C 0.000000 22 C 6.877803 0.000000 23 C 5.057551 8.841451 0.000000 24 C 7.794956 2.536577 9.798865 0.000000 25 C 2.090439 7.684996 5.602175 7.940341 0.000000 26 C 8.857029 3.024695 11.097470 1.399334 9.079459 27 C 7.922858 3.767704 9.755928 1.398602 7.708911 28 C 9.882734 4.405924 12.201029 2.419729 9.891864 29 C 9.052126 4.948739 10.989668 2.419707 8.645834 30 C 9.974053 5.208875 12.155769 2.794668 9.697418 31 C 11.198695 6.619078 13.430800 4.228510 10.770613 32 H 4.946472 4.216075 4.823767 5.691126 6.037479 33 H 3.196441 3.838679 6.118601 4.634759 3.873735 34 H 2.646112 4.602985 5.098843 6.028125 4.138329 35 H 6.405432 4.860636 5.737944 4.898923 6.527629 36 H 6.158859 5.777564 4.330555 6.398318 6.582418 37 H 7.007854 4.626079 5.936658 5.362724 7.594299 38 H 3.697732 5.684348 5.121586 5.621478 3.161266 39 H 4.699152 7.294515 3.367809 7.439047 4.285023 40 H 5.021378 8.493843 2.159851 9.967295 6.293853 41 H 5.777348 9.439227 2.140006 9.853108 5.529351 42 H 1.080589 6.935188 5.160583 8.175317 3.149344 43 H 7.616478 1.079278 9.812372 2.940953 8.493888 44 H 3.134861 8.510270 6.188788 8.512312 1.080665 45 H 9.031904 2.728239 11.339632 2.159879 9.482253 46 H 7.297690 4.030392 8.850707 2.142379 6.971179 47 H 10.747681 5.066262 13.191205 3.402144 10.819029 48 H 9.357828 5.889133 11.141964 3.402306 8.718969 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140784 8.073321 7.518210 8.387592 33 H 5.729865 4.912623 6.821098 6.148377 7.004289 34 H 7.064858 6.465866 8.276941 7.770559 8.591739 35 H 6.222854 4.700766 7.164994 5.885072 7.023182 36 H 7.680217 6.374575 8.740129 7.612981 8.713963 37 H 6.504138 5.571671 7.605242 6.821198 7.746609 38 H 6.953991 5.251488 7.800883 6.323445 7.529349 39 H 8.825430 7.036139 9.710167 8.110569 9.395168 40 H 11.131894 10.222916 12.367284 11.552760 12.563530 41 H 11.230162 9.506847 12.165140 10.587586 11.875874 42 H 9.166828 8.467239 10.273080 9.652211 10.497015 43 H 2.914288 4.308195 4.247705 5.307127 5.285072 44 H 9.651583 8.130432 10.352817 8.945565 10.031742 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323041 3.266361 0.000000 34 H 9.955421 2.609239 1.777474 0.000000 35 H 8.269966 3.056907 4.252500 4.737691 0.000000 36 H 9.998116 2.499119 4.718429 4.534226 1.773728 37 H 9.061804 2.475841 4.855542 4.874940 1.772307 38 H 8.696767 4.038326 2.602119 3.469906 3.476141 39 H 10.547026 4.309730 4.531629 4.586278 3.548042 40 H 13.925690 4.478117 6.132917 4.635864 6.449547 41 H 13.025598 5.787436 6.596934 6.114251 5.568002 42 H 11.768210 4.909006 3.577179 2.545421 6.839459 43 H 6.624425 5.149970 4.681324 5.387649 5.914988 44 H 11.007234 6.968968 4.770271 5.190431 7.125858 45 H 4.580119 6.836555 5.939417 7.089139 6.680783 46 H 4.595369 5.573776 4.417141 5.955137 3.853221 47 H 2.673005 8.950169 7.712438 9.118773 8.180585 48 H 2.673250 8.046661 6.631826 8.289489 6.106312 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979971 4.813311 0.000000 39 H 3.160105 4.704807 2.417814 0.000000 40 H 4.958589 6.145961 6.051970 4.946065 0.000000 41 H 4.520977 6.285802 4.772440 2.497970 4.292602 42 H 6.427912 7.183837 4.527285 5.369711 4.667905 43 H 6.811896 5.585114 6.679986 8.355052 9.333334 44 H 7.265420 8.341871 3.684971 4.668813 7.108451 45 H 7.984094 6.705819 7.484099 9.328877 11.167674 46 H 5.550999 4.970101 4.332505 6.017774 9.468315 47 H 9.722213 8.513513 8.833331 10.767388 13.269065 48 H 7.862504 7.240367 6.401288 8.083093 11.894692 41 42 43 44 45 41 H 0.000000 42 H 6.243817 0.000000 43 H 10.483844 7.600775 0.000000 44 H 5.794009 4.164927 9.321555 0.000000 45 H 11.664741 9.218124 2.254610 10.136949 0.000000 46 H 8.489360 7.909377 4.778116 7.366528 4.288357 47 H 13.215243 11.089588 4.697720 11.287726 2.452660 48 H 10.532386 10.049544 6.327486 8.897928 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747191 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4853442827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1350 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3159 599. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000589 -0.000002755 -0.000001902 2 9 0.000000416 -0.000002025 -0.000000364 3 9 -0.000000222 0.000001192 0.000000320 4 8 -0.000000233 0.000001335 0.000000545 5 7 0.000000065 -0.000000848 0.000002636 6 7 0.000000026 -0.000000205 -0.000001306 7 7 -0.000000273 0.000000323 0.000003304 8 7 0.000000053 -0.000000909 0.000004872 9 7 -0.000000292 0.000002118 -0.000000585 10 6 -0.000000017 0.000000060 0.000000135 11 6 0.000000120 -0.000000334 -0.000001400 12 6 0.000000155 -0.000001195 0.000001239 13 6 -0.000000069 0.000000359 0.000000260 14 6 -0.000000087 0.000000946 -0.000002440 15 6 0.000000253 -0.000000926 -0.000001532 16 6 0.000000140 -0.000000679 -0.000000056 17 6 -0.000000368 0.000001726 0.000000470 18 6 0.000000306 -0.000001068 -0.000001454 19 6 0.000000051 -0.000000444 -0.000000057 20 6 -0.000000388 0.000002024 0.000000549 21 6 0.000000126 -0.000001526 0.000003577 22 6 0.000000499 -0.000002430 -0.000001815 23 6 -0.000000192 0.000000916 0.000000305 24 6 0.000000114 -0.000000406 -0.000001288 25 6 -0.000000186 0.000000238 0.000004593 26 6 0.000000295 -0.000001159 -0.000001595 27 6 -0.000000137 0.000001036 -0.000000838 28 6 0.000000170 -0.000000479 -0.000001541 29 6 -0.000000181 0.000001674 -0.000000550 30 6 -0.000000062 0.000000913 -0.000000937 31 6 -0.000000516 0.000001458 -0.000000615 32 1 0.000000268 -0.000001171 -0.000001736 33 1 0.000000195 -0.000001255 0.000001254 34 1 0.000000358 -0.000002153 0.000000918 35 1 -0.000000252 0.000001780 -0.000002141 36 1 -0.000000166 0.000001365 -0.000002425 37 1 0.000000019 0.000000610 -0.000003552 38 1 -0.000000323 0.000001387 0.000001590 39 1 -0.000000510 0.000002562 0.000000706 40 1 0.000000258 -0.000001296 -0.000000236 41 1 -0.000000598 0.000003078 0.000000794 42 1 0.000000383 -0.000002597 0.000003259 43 1 0.000000694 -0.000003301 -0.000001985 44 1 -0.000000417 0.000001085 0.000005443 45 1 0.000000494 -0.000002256 -0.000001984 46 1 -0.000000287 0.000001602 -0.000000577 47 1 0.000000250 -0.000001125 -0.000001640 48 1 -0.000000522 0.000002753 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005443 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000043 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 1.32D-11 DEPred=-6.27D-12 R=-2.10D+00 Trust test=-2.10D+00 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-4.64072992D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89451 -0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 -0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 -0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 -0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94246 0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89635 -0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 -0.00000 0.00000 0.00000 0.00000 2.07788 A40 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 0.00000 0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 -0.00000 0.00000 0.00000 0.00000 2.13087 A43 2.05873 0.00000 0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A45 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99997 A46 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11276 -0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 0.00000 0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 -0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A55 2.14383 0.00000 0.00000 0.00000 0.00000 2.14383 A56 2.21121 0.00000 0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 0.00000 0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 -0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 -0.00000 0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 0.00000 0.00000 0.00000 0.00000 2.13127 A63 2.12227 -0.00000 0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A65 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 -0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10034 A75 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09935 A77 2.09339 0.00000 0.00000 -0.00000 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-0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.818595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747300 -1.743850 2.565070 2 9 0 -3.543912 -1.092363 1.743325 3 9 0 -7.012275 -1.094047 -1.394619 4 8 0 -0.864938 0.257789 -1.278726 5 7 0 -2.114315 2.041053 0.697229 6 7 0 1.541046 -1.028297 0.241967 7 7 0 -1.823924 2.732754 -0.429276 8 7 0 -3.466156 3.759459 0.714432 9 7 0 8.629783 0.991873 -1.645778 10 6 0 -1.554004 -0.222522 -0.148065 11 6 0 -0.891261 -1.574444 0.258636 12 6 0 -1.417092 0.803480 1.000047 13 6 0 -3.033845 -0.459040 -0.479761 14 6 0 -0.807074 -2.534123 -0.932188 15 6 0 0.474432 -1.400015 0.874076 16 6 0 -3.958615 -0.880199 0.471260 17 6 0 -3.520159 -0.263924 -1.771319 18 6 0 2.646792 -0.984824 1.067100 19 6 0 -5.295203 -1.101230 0.199473 20 6 0 -4.854845 -0.472632 -2.096967 21 6 0 -3.095930 2.667865 1.360305 22 6 0 2.403124 -1.339585 2.362632 23 6 0 -5.719297 -0.887645 -1.100489 24 6 0 3.942745 -0.568975 0.499853 25 6 0 -2.662260 3.750472 -0.374580 26 6 0 5.123748 -0.629229 1.248009 27 6 0 4.000731 -0.101097 -0.816892 28 6 0 6.329859 -0.228425 0.701839 29 6 0 5.202437 0.301349 -1.373832 30 6 0 6.374286 0.240275 -0.614994 31 6 0 7.622225 0.656013 -1.185709 32 1 0 -1.536917 -2.014346 1.022460 33 1 0 -0.359586 1.030075 1.142973 34 1 0 -1.830286 0.414716 1.928966 35 1 0 -0.148690 -2.126480 -1.698740 36 1 0 -1.794598 -2.698549 -1.367326 37 1 0 -0.410387 -3.498534 -0.607842 38 1 0 -1.055012 1.212072 -1.357889 39 1 0 -2.820821 0.052985 -2.534429 40 1 0 -5.976135 -1.427329 0.975018 41 1 0 -5.224482 -0.319222 -3.103406 42 1 0 -3.498401 2.302359 2.294165 43 1 0 3.089270 -1.380420 3.194724 44 1 0 -2.688753 4.508195 -1.144639 45 1 0 5.108301 -0.998822 2.266711 46 1 0 3.087328 -0.056564 -1.396324 47 1 0 7.239457 -0.279478 1.288821 48 1 0 5.237908 0.664244 -2.394522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417488 0.000000 3 F 8.735697 4.677204 0.000000 4 O 4.623920 4.258239 6.295288 0.000000 5 N 5.099329 3.599495 6.180186 2.940301 0.000000 6 N 2.557119 5.302356 8.708734 3.123345 4.794772 7 N 5.968022 4.723354 6.518840 2.786875 1.353436 8 N 7.173875 4.960327 6.370210 4.795905 2.186479 9 N 9.346066 12.807377 15.782526 9.530128 11.046542 10 C 3.869308 2.879880 5.666231 1.408512 2.480371 11 C 2.834293 3.077866 6.358526 2.391914 3.841880 12 C 3.690905 2.944494 6.375038 2.407376 1.452379 13 C 5.021832 2.367146 4.131356 2.419989 2.912268 14 C 3.907867 4.089905 6.386876 2.813932 5.029524 15 C 1.747037 4.122781 7.828881 3.029320 4.309737 16 C 5.222602 1.354674 3.584979 3.732064 3.462112 17 C 6.261442 3.611038 3.609139 2.750460 3.658285 18 C 2.535370 6.228456 9.968429 4.402185 5.653395 19 C 6.520801 2.334647 2.342973 4.864077 4.498861 20 C 7.398285 4.104931 2.352436 4.137921 4.651521 21 C 5.973701 3.806141 6.089282 4.213108 1.340199 22 C 1.716439 5.984304 10.140364 5.146972 5.882987 23 C 7.482399 3.586292 1.341978 4.990851 4.980458 24 C 3.982000 7.607246 11.130013 5.192369 6.598422 25 C 7.103113 5.358720 6.590332 4.030717 2.090725 26 C 4.704288 8.694145 12.429103 6.560149 7.734553 27 C 4.972033 8.028633 11.072760 4.900696 6.653957 28 C 6.077261 9.966064 13.533551 7.478245 8.743833 29 C 6.288563 9.389234 12.294176 6.068277 7.800687 30 C 6.761104 10.281452 13.475469 7.269609 8.776165 31 C 8.190987 11.675558 14.740249 8.497009 10.013191 32 H 2.769560 2.323301 6.055474 3.302970 4.109188 33 H 3.307902 3.873642 7.430313 2.591608 2.073604 34 H 3.421694 2.289599 6.338422 3.353478 2.059811 35 H 4.373703 4.944162 6.947460 2.524710 5.193523 36 H 4.778748 3.913576 5.458876 3.100332 5.179617 37 H 3.806117 4.597459 7.070043 3.842742 5.940842 38 H 5.232151 4.595930 6.388155 0.976244 2.456184 39 H 6.478039 4.487077 4.492565 2.333283 3.859427 40 H 6.916143 2.572588 2.607651 5.834665 5.198125 41 H 8.356038 5.187761 2.591623 4.761095 5.448749 42 H 5.871216 3.439424 6.122909 4.886813 2.129362 43 H 2.452217 6.796223 11.098888 6.191223 6.709788 44 H 8.040925 6.359079 7.080993 4.627119 3.131972 45 H 4.434231 8.668533 12.661863 7.058950 7.991888 46 H 4.900541 7.409697 10.152751 3.966491 5.986656 47 H 6.776525 10.823511 14.525021 8.518343 9.655459 48 H 7.110698 9.865486 12.416054 6.217310 8.093807 6 7 8 9 10 6 N 0.000000 7 N 5.091080 0.000000 8 N 6.943912 2.249248 0.000000 9 N 7.608867 10.667265 12.630988 0.000000 10 C 3.221915 2.980871 4.500711 10.364720 0.000000 11 C 2.492924 4.460385 5.940400 10.043060 1.559592 12 C 3.560994 2.435277 3.608054 10.391130 1.545828 13 C 4.666324 3.413796 4.405533 11.811222 1.534892 14 C 3.026520 5.387662 7.027891 10.099313 2.552696 15 C 1.294374 4.905196 6.494143 8.864567 2.558479 16 C 5.506431 4.292004 4.672053 12.901716 2.568707 17 C 5.500308 3.695723 4.729639 12.215313 2.549987 18 C 1.380365 6.003901 7.746014 6.860263 4.438966 19 C 6.836770 5.210041 5.218898 14.201804 3.858688 20 C 6.832774 4.716161 5.267164 13.571423 3.841396 21 C 6.034388 2.196545 1.321287 12.220386 3.606529 22 C 2.310260 6.499741 7.947658 7.763654 4.817707 23 C 7.384752 5.360201 5.474136 14.481921 4.324253 24 C 2.458788 6.709632 8.583310 5.385935 5.545636 25 C 6.394102 1.319677 1.353616 11.693419 4.130885 26 C 3.742609 7.898503 9.660835 4.826412 6.834238 27 C 2.833889 6.489034 8.544194 4.828018 5.596173 28 C 4.876885 8.748267 10.576639 3.505721 7.929545 29 C 4.217173 7.494910 9.563675 3.506776 6.886686 30 C 5.069898 8.570741 10.535006 2.591270 7.955501 31 C 6.469613 9.701277 11.670223 1.157428 9.276406 32 H 3.324955 4.972411 6.095382 10.932458 2.140341 33 H 2.942977 2.741417 4.157399 9.412085 2.159262 34 H 4.036600 3.306757 3.916436 11.069099 2.190083 35 H 2.797778 5.294346 7.174487 9.316036 2.829233 36 H 4.062769 5.511792 6.988111 11.061848 2.770414 37 H 3.260726 6.392098 7.985274 10.147203 3.500216 38 H 3.783954 1.940624 4.073980 9.691575 1.941836 39 H 5.282370 3.550582 4.970865 11.523347 2.715780 40 H 7.563373 6.043111 5.768074 15.035091 4.718911 41 H 7.580678 5.294273 5.856897 13.992295 4.713364 42 H 6.379719 3.225871 2.149358 12.819258 4.014996 43 H 3.352576 7.361457 8.691595 7.730169 5.837377 44 H 7.103986 2.100444 2.149676 11.862753 4.965934 45 H 4.101921 8.321583 9.928349 5.627723 7.128821 46 H 2.453415 5.730260 7.871815 5.646260 4.809122 47 H 5.841962 9.704137 11.456574 3.487292 8.910266 48 H 4.845880 7.616456 9.747138 3.488950 7.208537 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904516 3.077202 0.000000 15 C 1.508080 2.906737 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825878 4.481559 17 C 3.570614 3.639053 1.393805 3.635764 4.923979 18 C 3.676830 4.440460 5.910911 4.280966 2.220088 19 C 4.429688 4.394152 2.446938 4.845321 5.816617 20 C 4.740554 4.799802 2.435483 4.689446 6.171574 21 C 4.906264 2.534603 3.628668 6.128219 5.434294 22 C 3.915984 4.587311 6.198000 4.752698 2.437069 23 C 5.062495 5.077512 2.789383 5.183546 6.521020 24 C 4.943356 5.555329 7.045889 5.336041 3.586066 25 C 5.647311 3.482069 4.227189 6.576380 6.158367 26 C 6.168680 6.700502 8.340293 6.599737 4.727587 27 C 5.221024 5.785528 7.051740 5.389610 4.120843 28 C 7.358857 7.821062 9.440780 7.676074 5.973970 29 C 6.581543 7.050220 8.319489 6.659518 5.504704 30 C 7.539536 7.976913 9.435056 7.705183 6.302076 31 C 8.918548 9.300996 10.737483 9.016336 7.717572 32 H 1.092618 2.820462 2.629913 2.150230 2.108304 33 H 2.801473 1.090914 3.464447 4.148500 2.583260 34 H 2.761979 1.088466 2.830896 4.234244 3.117333 35 H 2.165059 4.180545 3.548294 1.089608 2.745071 36 H 2.173335 4.243957 2.709042 1.091597 3.443627 37 H 2.164289 4.701711 4.017147 1.092084 2.717125 38 H 3.225622 2.420312 2.734868 3.778449 3.760833 39 H 3.764697 3.876366 2.128194 3.649039 4.958609 40 H 5.137197 5.075629 3.422139 5.619753 6.451414 41 H 5.626342 5.709203 3.420812 5.397543 7.033214 42 H 5.096092 2.872843 3.941548 6.406572 5.613165 43 H 4.950039 5.467479 7.200231 5.791713 3.496166 44 H 6.496049 4.465615 5.023403 7.292469 6.999135 45 H 6.352829 6.887197 8.609821 6.897953 4.855217 46 H 4.568591 5.174173 6.202486 4.638975 3.713058 47 H 8.297396 8.728805 10.425971 8.646558 6.869729 48 H 7.043982 7.472049 8.564461 6.993553 6.134787 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633052 6.826976 0.000000 19 C 1.381734 2.781345 7.990094 0.000000 20 C 2.750478 1.389601 8.157709 2.421299 0.000000 21 C 3.758109 4.310734 6.812266 4.515574 4.990915 22 C 6.652823 7.302868 1.365150 8.000019 8.562578 23 C 2.360181 2.382278 8.642878 1.383971 1.382926 24 C 7.907539 7.806806 1.474515 9.258142 9.173350 25 C 4.882529 4.336155 7.258616 5.549859 5.060499 26 C 9.118972 9.163346 2.508881 10.482211 10.525478 27 C 8.100464 7.582956 2.482650 9.404661 8.955325 28 C 10.311677 10.155818 3.777637 11.668600 11.532153 29 C 9.419411 8.749926 3.760812 10.707145 10.112907 30 C 10.450085 9.974535 4.269019 11.774547 11.348915 31 C 11.799210 11.195621 5.702843 13.109789 12.561110 32 H 2.730336 3.847393 4.308751 3.954213 4.807947 33 H 4.129571 4.489627 3.619929 5.458293 5.741315 34 H 2.886433 4.124116 4.769252 4.158712 5.113070 35 H 4.558250 3.852426 4.094871 5.580407 5.004167 36 H 3.371908 3.011341 5.346890 4.154578 3.853854 37 H 4.539831 4.635414 4.297733 5.500932 5.579138 38 H 4.019241 2.902833 4.940676 5.075033 4.221753 39 H 3.346577 1.082517 6.628940 3.863806 2.145903 40 H 2.150235 3.863638 8.634765 1.082349 3.406734 41 H 3.833452 2.163847 8.932699 3.394930 1.083091 42 H 3.696411 4.807748 7.076345 4.381855 5.368665 43 H 7.572329 8.342224 2.208861 8.907798 9.588276 44 H 5.767016 4.884372 7.970765 6.329761 5.514302 45 H 9.243737 9.554898 2.738300 10.607395 10.889574 46 H 7.335636 6.621367 2.669119 8.596785 7.983866 47 H 11.243936 11.186332 4.651800 12.608713 12.560772 48 H 9.755719 8.829135 4.627757 10.990547 10.160939 21 22 23 24 25 21 C 0.000000 22 C 6.877784 0.000000 23 C 5.057590 8.841447 0.000000 24 C 7.794899 2.536576 9.798863 0.000000 25 C 2.090439 7.684993 5.602192 7.940299 0.000000 26 C 8.857005 3.024696 11.097470 1.399334 9.079454 27 C 7.922748 3.767701 9.755923 1.398602 7.708804 28 C 9.882691 4.405923 12.201030 2.419729 9.891840 29 C 9.052005 4.948735 10.989664 2.419707 8.645716 30 C 9.973966 5.208872 12.155767 2.794667 9.697342 31 C 11.198597 6.619074 13.430799 4.228508 10.770526 32 H 4.946490 4.216075 4.823761 5.691126 6.037487 33 H 3.196430 3.838675 6.118601 4.634719 3.873736 34 H 2.646112 4.602978 5.098838 6.028093 4.138330 35 H 6.405445 4.860628 5.737968 4.898926 6.527633 36 H 6.158883 5.777564 4.330570 6.398324 6.582420 37 H 7.007869 4.626081 5.936663 5.362748 7.594302 38 H 3.697737 5.684359 5.121585 5.621468 3.161267 39 H 4.699174 7.294523 3.367809 7.439054 4.285031 40 H 5.021418 8.493831 2.159850 9.967284 6.293871 41 H 5.777382 9.439232 2.140006 9.853117 5.529365 42 H 1.080589 6.935160 5.160638 8.175254 3.149344 43 H 7.616456 1.079278 9.812367 2.940951 8.493885 44 H 3.134862 8.510270 6.188800 8.512272 1.080665 45 H 9.031919 2.728241 11.339633 2.159878 9.482290 46 H 7.297547 4.030388 8.850698 2.142379 6.971029 47 H 10.747658 5.066262 13.191208 3.402144 10.819029 48 H 9.357675 5.889130 11.141958 3.402305 8.718809 26 27 28 29 30 26 C 0.000000 27 C 2.409130 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420775 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806900 6.140789 8.073319 7.518215 8.387593 33 H 5.729858 4.912533 6.821078 6.148288 7.004232 34 H 7.064851 6.465799 8.276923 7.770491 8.591693 35 H 6.222837 4.700801 7.164984 5.885107 7.023195 36 H 7.680207 6.374604 8.740124 7.613011 8.713976 37 H 6.504133 5.571736 7.605248 6.821264 7.746647 38 H 6.954003 5.251440 7.800887 6.323396 7.529326 39 H 8.825442 7.036138 9.710179 8.110569 9.395174 40 H 11.131886 10.222900 12.367275 11.552744 12.563517 41 H 11.230173 9.506854 12.165153 10.587596 11.875886 42 H 9.166793 8.467128 10.273026 9.652089 10.496921 43 H 2.914290 4.308189 4.247703 5.307120 5.285067 44 H 9.651583 8.130325 10.352797 8.945444 10.031667 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386362 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867058 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322979 3.266364 0.000000 34 H 9.955370 2.609246 1.777474 0.000000 35 H 8.269981 3.056907 4.252488 4.737689 0.000000 36 H 9.998131 2.499122 4.718422 4.534230 1.773728 37 H 9.061845 2.475837 4.855537 4.874940 1.772308 38 H 8.696740 4.038326 2.602124 3.469906 3.476137 39 H 10.547032 4.309725 4.531630 4.586274 3.548060 40 H 13.925676 4.478113 6.132917 4.635861 6.449566 41 H 13.025610 5.787431 6.596935 6.114246 5.568028 42 H 11.768105 4.909032 3.577165 2.545422 6.839479 43 H 6.624419 5.149971 4.681322 5.387643 5.914980 44 H 11.007146 6.968974 4.770273 5.190432 7.125859 45 H 4.580119 6.836546 5.939444 7.089157 6.680746 46 H 4.595369 5.573784 4.417016 5.955048 3.853287 47 H 2.673004 8.950165 7.712435 9.118768 8.180566 48 H 2.673249 8.046669 6.631715 8.289402 6.106365 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979955 4.813307 0.000000 39 H 3.160096 4.704808 2.417811 0.000000 40 H 4.958611 6.145965 6.051971 4.946065 0.000000 41 H 4.520982 6.285808 4.772439 2.497972 4.292602 42 H 6.427950 7.183860 4.527292 5.369741 4.667964 43 H 6.811897 5.585116 6.679998 8.355060 9.333321 44 H 7.265416 8.341871 3.684971 4.668817 7.108465 45 H 7.984066 6.705783 7.484129 9.328891 11.167668 46 H 5.551048 4.970198 4.332424 6.017766 9.468295 47 H 9.722200 8.513504 8.833346 10.767402 13.269058 48 H 7.862548 7.240454 6.401216 8.083089 11.894673 41 42 43 44 45 41 H 0.000000 42 H 6.243863 0.000000 43 H 10.483848 7.600742 0.000000 44 H 5.794019 4.164927 9.321556 0.000000 45 H 11.664751 9.218127 2.254619 10.136991 0.000000 46 H 8.489364 7.909239 4.778108 7.366375 4.288357 47 H 13.215257 11.089553 4.697721 11.287732 2.452662 48 H 10.532395 10.049393 6.327477 8.897760 4.950725 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747181 0.0627370 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4858086630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2604. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2167 1041. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2604. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2412 910. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000697 -0.000002808 -0.000001602 2 9 0.000000469 -0.000002068 -0.000000244 3 9 -0.000000291 0.000001197 0.000000247 4 8 -0.000000314 0.000001441 0.000000629 5 7 0.000000194 -0.000000439 0.000002190 6 7 -0.000000385 -0.000000598 -0.000001228 7 7 -0.000000133 0.000000411 0.000003645 8 7 -0.000000201 -0.000000983 0.000005033 9 7 -0.000000428 0.000002032 -0.000000473 10 6 -0.000000035 -0.000000015 0.000000060 11 6 0.000000208 -0.000000401 -0.000001427 12 6 0.000000168 -0.000001334 0.000001258 13 6 0.000000030 0.000000307 0.000000627 14 6 -0.000000190 0.000001083 -0.000002234 15 6 0.000000375 -0.000000499 -0.000002065 16 6 0.000000483 -0.000000545 -0.000000387 17 6 -0.000000418 0.000001708 0.000000345 18 6 0.000000772 -0.000000704 -0.000001138 19 6 -0.000000366 -0.000000473 -0.000000372 20 6 -0.000000236 0.000002052 0.000000457 21 6 -0.000000167 -0.000001235 0.000003530 22 6 0.000000379 -0.000002563 -0.000002109 23 6 -0.000000130 0.000000820 0.000000748 24 6 -0.000000064 -0.000000465 -0.000001313 25 6 0.000000144 -0.000000298 0.000004501 26 6 0.000000046 -0.000001157 -0.000001632 27 6 -0.000000125 0.000000890 -0.000000570 28 6 0.000000246 -0.000000375 -0.000001684 29 6 -0.000000309 0.000001659 -0.000000722 30 6 -0.000000124 0.000000781 -0.000000600 31 6 -0.000000071 0.000001661 -0.000000949 32 1 0.000000180 -0.000001228 -0.000001697 33 1 0.000000207 -0.000001278 0.000001201 34 1 0.000000375 -0.000002062 0.000000957 35 1 -0.000000240 0.000001743 -0.000002170 36 1 -0.000000213 0.000001330 -0.000002455 37 1 0.000000079 0.000000560 -0.000003607 38 1 -0.000000358 0.000001405 0.000001498 39 1 -0.000000565 0.000002587 0.000000660 40 1 0.000000324 -0.000001275 -0.000000198 41 1 -0.000000549 0.000003083 0.000000823 42 1 0.000000375 -0.000002687 0.000003309 43 1 0.000000658 -0.000003354 -0.000001947 44 1 -0.000000476 0.000001096 0.000005518 45 1 0.000000523 -0.000002206 -0.000001955 46 1 -0.000000303 0.000001587 -0.000000629 47 1 0.000000244 -0.000001099 -0.000001619 48 1 -0.000000485 0.000002718 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005518 RMS 0.000001489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000094 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -3.09D-11 DEPred=-2.82D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.01924020D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43141 0.56859 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 -0.00000 0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 0.00000 2.92119 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 -0.00000 -0.00000 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D114 -3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 -0.00000 0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.008341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743843 2.565068 2 9 0 -3.543913 -1.092371 1.743320 3 9 0 -7.012270 -1.094047 -1.394632 4 8 0 -0.864937 0.257806 -1.278717 5 7 0 -2.114324 2.041053 0.697245 6 7 0 1.541050 -1.028294 0.241965 7 7 0 -1.823929 2.732765 -0.429251 8 7 0 -3.466186 3.759444 0.714446 9 7 0 8.629793 0.991843 -1.645790 10 6 0 -1.554004 -0.222514 -0.148061 11 6 0 -0.891258 -1.574437 0.258634 12 6 0 -1.417097 0.803482 1.000057 13 6 0 -3.033843 -0.459034 -0.479761 14 6 0 -0.807071 -2.534112 -0.932193 15 6 0 0.474434 -1.400008 0.874074 16 6 0 -3.958614 -0.880201 0.471255 17 6 0 -3.520155 -0.263912 -1.771320 18 6 0 2.646796 -0.984821 1.067099 19 6 0 -5.295201 -1.101234 0.199464 20 6 0 -4.854839 -0.472623 -2.096972 21 6 0 -3.095955 2.667849 1.360315 22 6 0 2.403126 -1.339581 2.362631 23 6 0 -5.719293 -0.887644 -1.100498 24 6 0 3.942750 -0.568976 0.499851 25 6 0 -2.662277 3.750473 -0.374558 26 6 0 5.123746 -0.629191 1.248020 27 6 0 4.000743 -0.101143 -0.816910 28 6 0 6.329859 -0.228394 0.701847 29 6 0 5.202451 0.301296 -1.373853 30 6 0 6.374294 0.240260 -0.615002 31 6 0 7.622233 0.655990 -1.185720 32 1 0 -1.536914 -2.014343 1.022457 33 1 0 -0.359592 1.030081 1.142985 34 1 0 -1.830290 0.414712 1.928975 35 1 0 -0.148694 -2.126462 -1.698748 36 1 0 -1.794597 -2.698542 -1.367327 37 1 0 -0.410376 -3.498521 -0.607854 38 1 0 -1.055013 1.212089 -1.357875 39 1 0 -2.820816 0.053003 -2.534427 40 1 0 -5.976133 -1.427339 0.975006 41 1 0 -5.224474 -0.319208 -3.103411 42 1 0 -3.498431 2.302332 2.294168 43 1 0 3.089272 -1.380419 3.194723 44 1 0 -2.688771 4.508202 -1.144611 45 1 0 5.108294 -0.998746 2.266735 46 1 0 3.087345 -0.056639 -1.396352 47 1 0 7.239451 -0.279417 1.288840 48 1 0 5.237928 0.664155 -2.394555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417489 0.000000 3 F 8.735698 4.677205 0.000000 4 O 4.623916 4.258239 6.295287 0.000000 5 N 5.099324 3.599492 6.180184 2.940300 0.000000 6 N 2.557119 5.302360 8.708734 3.123348 4.794782 7 N 5.968015 4.723354 6.518844 2.786877 1.353436 8 N 7.173873 4.960316 6.370188 4.795901 2.186479 9 N 9.346067 12.807386 15.782527 9.530134 11.046571 10 C 3.869305 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077865 6.358526 2.391915 3.841879 12 C 3.690900 2.944493 6.375038 2.407375 1.452379 13 C 5.021831 2.367145 4.131357 2.419988 2.912266 14 C 3.907869 4.089901 6.386871 2.813935 5.029524 15 C 1.747038 4.122783 7.828881 3.029318 4.309738 16 C 5.222603 1.354674 3.584979 3.732064 3.462109 17 C 6.261441 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228460 9.968430 4.402186 5.653403 19 C 6.520803 2.334647 2.342973 4.864077 4.498859 20 C 7.398284 4.104931 2.352436 4.137920 4.651519 21 C 5.973699 3.806129 6.089263 4.213103 1.340199 22 C 1.716439 5.984307 10.140365 5.146970 5.882989 23 C 7.482399 3.586292 1.341979 4.990851 4.980456 24 C 3.982000 7.607251 11.130014 5.192372 6.598437 25 C 7.103107 5.358714 6.590323 4.030714 2.090724 26 C 4.704288 8.694146 12.429102 6.560144 7.734547 27 C 4.972034 8.028645 11.072763 4.900710 6.654000 28 C 6.077262 9.966067 13.533550 7.478242 8.743834 29 C 6.288564 9.389246 12.294178 6.068290 7.800731 30 C 6.761106 10.281460 13.475470 7.269614 8.776189 31 C 8.190989 11.675567 14.740250 8.497015 10.013217 32 H 2.769560 2.323300 6.055476 3.302971 4.109186 33 H 3.307898 3.873642 7.430313 2.591606 2.073604 34 H 3.421689 2.289600 6.338425 3.353478 2.059811 35 H 4.373709 4.944157 6.947449 2.524711 5.193522 36 H 4.778748 3.913569 5.458870 3.100341 5.179619 37 H 3.806120 4.597459 7.070043 3.842743 5.940842 38 H 5.232147 4.595930 6.388155 0.976243 2.456184 39 H 6.478038 4.487078 4.492565 2.333284 3.859427 40 H 6.916144 2.572587 2.607652 5.834665 5.198121 41 H 8.356037 5.187761 2.591623 4.761094 5.448748 42 H 5.871215 3.439405 6.122883 4.886807 2.129362 43 H 2.452216 6.796226 11.098889 6.191221 6.709790 44 H 8.040919 6.359075 7.080985 4.627118 3.131972 45 H 4.434233 8.668530 12.661862 7.058940 7.991864 46 H 4.900542 7.409714 10.152756 3.966516 5.986721 47 H 6.776526 10.823510 14.525019 8.518337 9.655448 48 H 7.110699 9.865501 12.416057 6.217329 8.093867 6 7 8 9 10 6 N 0.000000 7 N 5.091088 0.000000 8 N 6.943924 2.249248 0.000000 9 N 7.608867 10.667291 12.631035 0.000000 10 C 3.221919 2.980873 4.500705 10.364728 0.000000 11 C 2.492925 4.460387 5.940395 10.043060 1.559592 12 C 3.561003 2.435276 3.608054 10.391150 1.545828 13 C 4.666326 3.413799 4.405520 11.811227 1.534891 14 C 3.026518 5.387666 7.027884 10.099307 2.552696 15 C 1.294373 4.905196 6.494144 8.864567 2.558479 16 C 5.506434 4.292006 4.672037 12.901722 2.568706 17 C 5.500308 3.695728 4.729623 12.215315 2.549987 18 C 1.380366 6.003906 7.746028 6.860264 4.438969 19 C 6.836772 5.210044 5.218879 14.201810 3.858688 20 C 6.832773 4.716165 5.267145 13.571423 3.841395 21 C 6.034401 2.196545 1.321286 12.220427 3.606523 22 C 2.310260 6.499739 7.947666 7.763656 4.817706 23 C 7.384752 5.360204 5.474115 14.481923 4.324253 24 C 2.458788 6.709643 8.583332 5.385936 5.545640 25 C 6.394112 1.319677 1.353617 11.693457 4.130883 26 C 3.742611 7.898492 9.660836 4.826412 6.834235 27 C 2.833887 6.489077 8.544250 4.828019 5.596187 28 C 4.876886 8.748263 10.576649 3.505721 7.929544 29 C 4.217171 7.494954 9.563736 3.506777 6.886699 30 C 5.069898 8.570761 10.535043 2.591270 7.955508 31 C 6.469613 9.701300 11.670265 1.157428 9.276413 32 H 3.324954 4.972411 6.095374 10.932458 2.140340 33 H 2.942989 2.741413 4.157402 9.412108 2.159262 34 H 4.036608 3.306757 3.916436 11.069118 2.190084 35 H 2.797780 5.294349 7.174479 9.316033 2.829231 36 H 4.062769 5.511801 6.988102 11.061844 2.770417 37 H 3.260717 6.392101 7.985268 10.147184 3.500217 38 H 3.783959 1.940626 4.073977 9.691588 1.941837 39 H 5.282370 3.550587 4.970853 11.523348 2.715781 40 H 7.563374 6.043112 5.768054 15.035096 4.718910 41 H 7.580677 5.294278 5.856877 13.992292 4.713363 42 H 6.379732 3.225871 2.149358 12.819301 4.014987 43 H 3.352576 7.361455 8.691605 7.730173 5.837376 44 H 7.103996 2.100444 2.149676 11.862793 4.965932 45 H 4.101926 8.321552 9.928327 5.627722 7.128814 46 H 2.453411 5.730330 7.871895 5.646261 4.809144 47 H 5.841963 9.704120 11.456569 3.487292 8.910262 48 H 4.845877 7.616521 9.747220 3.488951 7.208555 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077199 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152117 3.094144 1.391767 3.825874 4.481560 17 C 3.570614 3.639053 1.393805 3.635761 4.923978 18 C 3.676831 4.440467 5.910913 4.280966 2.220089 19 C 4.429687 4.394153 2.446938 4.845316 5.816618 20 C 4.740553 4.799802 2.435483 4.689442 6.171572 21 C 4.906259 2.534603 3.628655 6.128212 5.434296 22 C 3.915984 4.587312 6.197999 4.752698 2.437069 23 C 5.062494 5.077512 2.789383 5.183542 6.521020 24 C 4.943356 5.555340 7.045891 5.336039 3.586066 25 C 5.647309 3.482068 4.227183 6.576378 6.158367 26 C 6.168683 6.700497 8.340290 6.599746 4.727589 27 C 5.221022 5.785560 7.051749 5.389593 4.120841 28 C 7.358858 7.821063 9.440779 7.676079 5.973972 29 C 6.581540 7.050252 8.319498 6.659501 5.504702 30 C 7.539536 7.976930 9.435060 7.705177 6.302076 31 C 8.918548 9.301015 10.737487 9.016330 7.717572 32 H 1.092618 2.820460 2.629914 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148502 2.583263 34 H 2.761980 1.088466 2.830898 4.234244 3.117335 35 H 2.165059 4.180546 3.548286 1.089608 2.745074 36 H 2.173335 4.243959 2.709041 1.091597 3.443627 37 H 2.164290 4.701711 4.017147 1.092084 2.717123 38 H 3.225623 2.420312 2.734868 3.778452 3.760832 39 H 3.764697 3.876367 2.128195 3.649039 4.958608 40 H 5.137196 5.075628 3.422139 5.619747 6.451415 41 H 5.626340 5.709203 3.420811 5.397539 7.033212 42 H 5.096085 2.872843 3.941531 6.406560 5.613167 43 H 4.950038 5.467481 7.200231 5.791713 3.496165 44 H 6.496048 4.465614 5.023398 7.292468 6.999136 45 H 6.352835 6.887178 8.609816 6.897973 4.855221 46 H 4.568586 5.174223 6.202500 4.638943 3.713055 47 H 8.297399 8.728796 10.425967 8.646569 6.869731 48 H 7.043978 7.472092 8.564472 6.993528 6.134784 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633055 6.826976 0.000000 19 C 1.381734 2.781346 7.990097 0.000000 20 C 2.750478 1.389601 8.157709 2.421299 0.000000 21 C 3.758094 4.310720 6.812280 4.515556 4.990899 22 C 6.652825 7.302867 1.365150 8.000021 8.562577 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907543 7.806806 1.474515 9.258145 9.173349 25 C 4.882522 4.336148 7.258625 5.549851 5.060491 26 C 9.118971 9.163343 2.508882 10.482211 10.525476 27 C 8.100473 7.582961 2.482649 9.404668 8.955328 28 C 10.311678 10.155815 3.777637 11.668601 11.532150 29 C 9.419420 8.749931 3.760812 10.707152 10.112909 30 C 10.450090 9.974536 4.269019 11.774551 11.348914 31 C 11.799215 11.195623 5.702844 13.109793 12.561110 32 H 2.730336 3.847394 4.308751 3.954214 4.807948 33 H 4.129571 4.489627 3.619938 5.458294 5.741314 34 H 2.886436 4.124118 4.769258 4.158714 5.113072 35 H 4.558242 3.852416 4.094876 5.580397 5.004155 36 H 3.371902 3.011342 5.346890 4.154571 3.853853 37 H 4.539831 4.635414 4.297727 5.500932 5.579138 38 H 4.019240 2.902833 4.940678 5.075033 4.221753 39 H 3.346577 1.082517 6.628940 3.863807 2.145902 40 H 2.150235 3.863638 8.634768 1.082349 3.406734 41 H 3.833451 2.163846 8.932697 3.394930 1.083091 42 H 3.696389 4.807730 7.076361 4.381829 5.368643 43 H 7.572331 8.342223 2.208861 8.907800 9.588275 44 H 5.767010 4.884367 7.970773 6.329754 5.514296 45 H 9.243734 9.554893 2.738301 10.607394 10.889571 46 H 7.335650 6.621376 2.669119 8.596795 7.983871 47 H 11.243934 11.186328 4.651800 12.608712 12.560768 48 H 9.755731 8.829142 4.627757 10.990556 10.160943 21 22 23 24 25 21 C 0.000000 22 C 6.877792 0.000000 23 C 5.057572 8.841448 0.000000 24 C 7.794921 2.536577 9.798864 0.000000 25 C 2.090439 7.684996 5.602183 7.940315 0.000000 26 C 8.857006 3.024696 11.097469 1.399334 9.079448 27 C 7.922799 3.767703 9.755927 1.398602 7.708856 28 C 9.882700 4.405924 12.201029 2.419729 9.891842 29 C 9.052059 4.948737 10.989667 2.419707 8.645771 30 C 9.974000 5.208874 12.155769 2.794667 9.697372 31 C 11.198635 6.619077 13.430800 4.228509 10.770560 32 H 4.946482 4.216074 4.823763 5.691126 6.037483 33 H 3.196435 3.838677 6.118601 4.634733 3.873736 34 H 2.646112 4.602979 5.098841 6.028103 4.138329 35 H 6.405438 4.860634 5.737957 4.898929 6.527629 36 H 6.158874 5.777564 4.330565 6.398324 6.582420 37 H 7.007863 4.626078 5.936663 5.362737 7.594300 38 H 3.697734 5.684357 5.121585 5.621474 3.161266 39 H 4.699163 7.294521 3.367809 7.439054 4.285026 40 H 5.021400 8.493833 2.159850 9.967287 6.293862 41 H 5.777366 9.439230 2.140006 9.853115 5.529357 42 H 1.080589 6.935171 5.160613 8.175277 3.149344 43 H 7.616466 1.079278 9.812368 2.940953 8.493888 44 H 3.134861 8.510272 6.188793 8.512288 1.080665 45 H 9.031899 2.728240 11.339631 2.159879 9.482261 46 H 7.297619 4.030390 8.850705 2.142379 6.971106 47 H 10.747655 5.066262 13.191206 3.402144 10.819016 48 H 9.357747 5.889132 11.141964 3.402305 8.718886 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806902 6.140786 8.073321 7.518212 8.387593 33 H 5.729853 4.912573 6.821078 6.148326 7.004252 34 H 7.064846 6.465829 8.276923 7.770520 8.591708 35 H 6.222851 4.700785 7.164995 5.885092 7.023193 36 H 7.680216 6.374591 8.740131 7.612998 8.713973 37 H 6.504140 5.571702 7.605249 6.821231 7.746630 38 H 6.953996 5.251466 7.800883 6.323421 7.529337 39 H 8.825438 7.036143 9.710175 8.110573 9.395175 40 H 11.131887 10.222907 12.367276 11.552751 12.563521 41 H 11.230169 9.506854 12.165149 10.587595 11.875883 42 H 9.166798 8.467178 10.273039 9.652143 10.496957 43 H 2.914289 4.308193 4.247705 5.307125 5.285071 44 H 9.651575 8.130378 10.352798 8.945501 10.031697 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323001 3.266364 0.000000 34 H 9.955388 2.609244 1.777474 0.000000 35 H 8.269979 3.056907 4.252492 4.737690 0.000000 36 H 9.998128 2.499119 4.718425 4.534229 1.773728 37 H 9.061827 2.475840 4.855538 4.874941 1.772307 38 H 8.696752 4.038326 2.602122 3.469906 3.476138 39 H 10.547032 4.309728 4.531629 4.586276 3.548052 40 H 13.925681 4.478113 6.132917 4.635863 6.449557 41 H 13.025608 5.787432 6.596934 6.114248 5.568015 42 H 11.768145 4.909021 3.577172 2.545421 6.839469 43 H 6.624423 5.149970 4.681325 5.387644 5.914986 44 H 11.007181 6.968971 4.770272 5.190432 7.125856 45 H 4.580119 6.836552 5.939421 7.089139 6.680772 46 H 4.595369 5.573779 4.417077 5.955091 3.853253 47 H 2.673005 8.950168 7.712425 9.118760 8.180583 48 H 2.673249 8.046664 6.631766 8.289441 6.106340 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979964 4.813308 0.000000 39 H 3.160103 4.704809 2.417812 0.000000 40 H 4.958602 6.145965 6.051970 4.946065 0.000000 41 H 4.520982 6.285807 4.772439 2.497970 4.292602 42 H 6.427934 7.183850 4.527289 5.369727 4.667937 43 H 6.811896 5.585112 6.679996 8.355058 9.333323 44 H 7.265419 8.341870 3.684970 4.668813 7.108458 45 H 7.984085 6.705808 7.484112 9.328886 11.167667 46 H 5.551023 4.970145 4.332469 6.017775 9.468305 47 H 9.722212 8.513515 8.833336 10.767397 13.269057 48 H 7.862527 7.240409 6.401253 8.083095 11.894682 41 42 43 44 45 41 H 0.000000 42 H 6.243841 0.000000 43 H 10.483846 7.600756 0.000000 44 H 5.794012 4.164927 9.321559 0.000000 45 H 11.664747 9.218111 2.254614 10.136960 0.000000 46 H 8.489366 7.909307 4.778113 7.366455 4.288357 47 H 13.215252 11.089554 4.697721 11.287717 2.452661 48 H 10.532395 10.049463 6.327482 8.897843 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747186 0.0627369 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4856762116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2424. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3274 568. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3159 599. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 -0.000002722 -0.000001859 2 9 0.000000396 -0.000002032 -0.000000353 3 9 -0.000000212 0.000001186 0.000000310 4 8 -0.000000212 0.000001321 0.000000545 5 7 0.000000198 -0.000000918 0.000002706 6 7 -0.000000075 -0.000000190 -0.000001243 7 7 -0.000000225 0.000000322 0.000003377 8 7 0.000000056 -0.000000987 0.000004745 9 7 -0.000000283 0.000002109 -0.000000608 10 6 -0.000000013 0.000000104 0.000000133 11 6 0.000000165 -0.000000401 -0.000001349 12 6 0.000000158 -0.000001162 0.000001275 13 6 -0.000000076 0.000000352 0.000000251 14 6 -0.000000100 0.000000943 -0.000002422 15 6 0.000000352 -0.000000922 -0.000001640 16 6 0.000000125 -0.000000674 -0.000000079 17 6 -0.000000398 0.000001715 0.000000432 18 6 0.000000293 -0.000001073 -0.000001454 19 6 0.000000075 -0.000000450 -0.000000038 20 6 -0.000000350 0.000002030 0.000000557 21 6 0.000000034 -0.000001484 0.000003504 22 6 0.000000507 -0.000002457 -0.000001844 23 6 -0.000000209 0.000000921 0.000000303 24 6 0.000000078 -0.000000397 -0.000001297 25 6 -0.000000282 0.000000377 0.000004669 26 6 0.000000353 -0.000001132 -0.000001547 27 6 -0.000000116 0.000001039 -0.000000924 28 6 0.000000174 -0.000000476 -0.000001512 29 6 -0.000000250 0.000001644 -0.000000561 30 6 -0.000000041 0.000000905 -0.000000939 31 6 -0.000000518 0.000001465 -0.000000589 32 1 0.000000269 -0.000001144 -0.000001756 33 1 0.000000179 -0.000001267 0.000001234 34 1 0.000000370 -0.000002129 0.000000904 35 1 -0.000000246 0.000001784 -0.000002155 36 1 -0.000000176 0.000001368 -0.000002426 37 1 0.000000014 0.000000616 -0.000003558 38 1 -0.000000354 0.000001371 0.000001592 39 1 -0.000000507 0.000002559 0.000000713 40 1 0.000000259 -0.000001295 -0.000000225 41 1 -0.000000599 0.000003073 0.000000795 42 1 0.000000389 -0.000002617 0.000003263 43 1 0.000000704 -0.000003315 -0.000001972 44 1 -0.000000408 0.000001071 0.000005452 45 1 0.000000496 -0.000002250 -0.000001991 46 1 -0.000000269 0.000001602 -0.000000563 47 1 0.000000243 -0.000001132 -0.000001635 48 1 -0.000000525 0.000002748 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005452 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000029 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -1.18D-11 DEPred=-3.01D-11 R= 3.93D-01 Trust test= 3.93D-01 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.13765872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 -0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 -0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 -0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89636 -0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 -0.00000 0.00000 0.00000 0.00000 2.07788 A40 2.04404 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2.11000 A59 2.24979 0.00000 0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 0.00000 0.00000 0.00000 0.00000 2.13127 A63 2.12227 0.00000 0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10034 A75 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09935 A77 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A78 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A79 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A80 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A81 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D2 3.12155 -0.00000 0.00000 -0.00000 -0.00000 3.12154 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.13164 0.00000 0.00000 -0.00000 -0.00000 3.13164 D5 -2.81276 -0.00000 0.00000 -0.00000 -0.00000 -2.81276 D6 -0.73142 -0.00000 0.00000 -0.00000 -0.00000 -0.73142 D7 1.38945 0.00000 0.00000 -0.00000 -0.00000 1.38945 D8 3.11486 0.00000 0.00000 0.00000 0.00000 3.11486 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98062 0.00000 0.00000 0.00000 0.00000 -0.98062 D11 1.10874 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0.00000 -0.00000 -0.00000 3.13782 D30 -0.91077 -0.00000 0.00000 -0.00000 -0.00000 -0.91078 D31 1.25731 -0.00000 0.00000 -0.00000 -0.00000 1.25731 D32 -2.97767 0.00000 0.00000 -0.00000 -0.00000 -2.97767 D33 -2.98016 0.00000 0.00000 -0.00000 -0.00000 -2.98016 D34 -0.81207 -0.00000 0.00000 -0.00000 -0.00000 -0.81207 D35 1.23613 0.00000 0.00000 -0.00000 -0.00000 1.23613 D36 1.18264 -0.00000 0.00000 -0.00000 -0.00000 1.18264 D37 -2.93246 -0.00000 0.00000 -0.00000 -0.00000 -2.93246 D38 -0.88426 -0.00000 0.00000 -0.00000 -0.00000 -0.88426 D39 1.16944 -0.00000 0.00000 0.00000 0.00000 1.16944 D40 -0.91659 0.00000 0.00000 0.00000 0.00000 -0.91659 D41 -3.01853 -0.00000 0.00000 0.00000 0.00000 -3.01852 D42 -3.06352 0.00000 0.00000 0.00000 0.00000 -3.06352 D43 1.13364 0.00000 0.00000 0.00000 0.00000 1.13364 D44 -0.96829 0.00000 0.00000 0.00000 0.00000 -0.96829 D45 -0.95310 -0.00000 0.00000 0.00000 0.00000 -0.95310 D46 -3.03913 -0.00000 0.00000 0.00000 0.00000 -3.03913 D47 1.14213 -0.00000 0.00000 0.00000 0.00000 1.14213 D48 -3.09324 0.00000 0.00000 0.00000 0.00000 -3.09324 D49 0.05333 0.00000 0.00000 0.00000 0.00000 0.05333 D50 1.13171 0.00000 0.00000 0.00000 0.00000 1.13171 D51 -2.00490 0.00000 0.00000 0.00000 0.00000 -2.00490 D52 -0.98601 -0.00000 0.00000 0.00000 0.00000 -0.98601 D53 2.16056 0.00000 0.00000 0.00000 0.00000 2.16056 D54 1.12515 0.00000 0.00000 0.00000 0.00000 1.12515 D55 -0.97777 0.00000 0.00000 0.00000 0.00000 -0.97776 D56 -3.06705 0.00000 0.00000 0.00000 0.00000 -3.06704 D57 -1.07359 -0.00000 0.00000 0.00000 0.00000 -1.07358 D58 3.10669 -0.00000 0.00000 0.00000 0.00000 3.10669 D59 1.01741 -0.00000 0.00000 0.00000 0.00000 1.01741 D60 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D61 1.06149 -0.00000 0.00000 0.00000 0.00000 1.06149 D62 -1.02779 -0.00000 0.00000 0.00000 0.00000 -1.02779 D63 1.94484 0.00000 0.00000 0.00001 0.00001 1.94485 D64 -1.22663 0.00000 0.00000 0.00001 0.00001 -1.22663 D65 -2.15643 0.00000 0.00000 0.00001 0.00001 -2.15642 D66 0.95528 0.00000 0.00000 0.00001 0.00001 0.95529 D67 -0.09338 0.00000 0.00000 0.00001 0.00001 -0.09337 D68 3.01833 0.00000 0.00000 0.00001 0.00001 3.01834 D69 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D70 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D71 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D72 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D73 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D74 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D75 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D76 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D77 -3.13914 0.00000 0.00000 0.00000 0.00000 -3.13914 D78 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D79 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13980 0.00000 0.00000 -0.00000 -0.00000 -3.13980 D81 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13258 -0.00000 0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 -0.00000 0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D86 -3.13368 -0.00000 0.00000 0.00000 0.00000 -3.13368 D87 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D88 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D89 -3.03091 0.00000 0.00000 0.00003 0.00003 -3.03088 D90 0.11140 0.00000 0.00000 0.00003 0.00003 0.11143 D91 0.11604 0.00000 0.00000 0.00003 0.00003 0.11607 D92 -3.02484 0.00000 0.00000 0.00003 0.00003 -3.02481 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D95 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D96 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D98 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D99 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D100 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 -0.00000 0.00000 0.00000 0.00000 -3.13574 D102 0.01327 0.00000 0.00000 0.00000 0.00000 0.01327 D103 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00514 D104 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D108 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13928 D109 -0.00279 0.00000 0.00000 -0.00000 -0.00000 -0.00279 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13150 -0.00000 0.00000 -0.00000 -0.00000 3.13149 D112 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00067 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.385081D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743848 2.565072 2 9 0 -3.543916 -1.092359 1.743324 3 9 0 -7.012269 -1.094048 -1.394632 4 8 0 -0.864935 0.257797 -1.278718 5 7 0 -2.114320 2.041055 0.697237 6 7 0 1.541048 -1.028294 0.241969 7 7 0 -1.823924 2.732762 -0.429262 8 7 0 -3.466178 3.759448 0.714431 9 7 0 8.629785 0.991861 -1.645788 10 6 0 -1.554003 -0.222517 -0.148060 11 6 0 -0.891260 -1.574439 0.258641 12 6 0 -1.417095 0.803483 1.000054 13 6 0 -3.033843 -0.459036 -0.479761 14 6 0 -0.807075 -2.534119 -0.932183 15 6 0 0.474433 -1.400010 0.874079 16 6 0 -3.958615 -0.880195 0.471257 17 6 0 -3.520152 -0.263921 -1.771320 18 6 0 2.646795 -0.984823 1.067101 19 6 0 -5.295202 -1.101228 0.199466 20 6 0 -4.854836 -0.472631 -2.096973 21 6 0 -3.095949 2.667855 1.360305 22 6 0 2.403128 -1.339586 2.362633 23 6 0 -5.719292 -0.887645 -1.100498 24 6 0 3.942748 -0.568976 0.499852 25 6 0 -2.662270 3.750471 -0.374572 26 6 0 5.123750 -0.629223 1.248008 27 6 0 4.000733 -0.101107 -0.816897 28 6 0 6.329861 -0.228421 0.701836 29 6 0 5.202439 0.301336 -1.373839 30 6 0 6.374289 0.240269 -0.615000 31 6 0 7.622227 0.656004 -1.185718 32 1 0 -1.536916 -2.014341 1.022466 33 1 0 -0.359589 1.030081 1.142981 34 1 0 -1.830288 0.414718 1.928973 35 1 0 -0.148694 -2.126475 -1.698738 36 1 0 -1.794600 -2.698548 -1.367317 37 1 0 -0.410384 -3.498528 -0.607839 38 1 0 -1.055010 1.212080 -1.357880 39 1 0 -2.820812 0.052988 -2.534429 40 1 0 -5.976136 -1.427327 0.975009 41 1 0 -5.224470 -0.319223 -3.103414 42 1 0 -3.498426 2.302342 2.294159 43 1 0 3.089276 -1.380425 3.194723 44 1 0 -2.688762 4.508198 -1.144629 45 1 0 5.108303 -0.998808 2.266713 46 1 0 3.087331 -0.056580 -1.396329 47 1 0 7.239459 -0.279470 1.288819 48 1 0 5.237911 0.664224 -2.394531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417497 0.000000 3 F 8.735701 4.677205 0.000000 4 O 4.623919 4.258239 6.295287 0.000000 5 N 5.099332 3.599489 6.180186 2.940301 0.000000 6 N 2.557119 5.302361 8.708732 3.123343 4.794776 7 N 5.968022 4.723352 6.518845 2.786877 1.353436 8 N 7.173881 4.960312 6.370191 4.795901 2.186479 9 N 9.346066 12.807383 15.782520 9.530126 11.046554 10 C 3.869309 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077868 6.358525 2.391915 3.841879 12 C 3.690908 2.944493 6.375039 2.407375 1.452379 13 C 5.021835 2.367145 4.131356 2.419988 2.912267 14 C 3.907866 4.089903 6.386869 2.813935 5.029524 15 C 1.747038 4.122786 7.828881 3.029318 4.309738 16 C 5.222608 1.354674 3.584979 3.732064 3.462109 17 C 6.261443 3.611038 3.609139 2.750459 3.658286 18 C 2.535371 6.228463 9.968429 4.402183 5.653402 19 C 6.520807 2.334647 2.342973 4.864077 4.498859 20 C 7.398286 4.104931 2.352436 4.137920 4.651522 21 C 5.973707 3.806125 6.089265 4.213104 1.340199 22 C 1.716439 5.984313 10.140367 5.146971 5.882993 23 C 7.482403 3.586292 1.341978 4.990850 4.980458 24 C 3.982000 7.607252 11.130012 5.192367 6.598431 25 C 7.103116 5.358712 6.590325 4.030715 2.090725 26 C 4.704288 8.694152 12.429102 6.560145 7.734558 27 C 4.972033 8.028639 11.072756 4.900696 6.653971 28 C 6.077262 9.966071 13.533548 7.478242 8.743840 29 C 6.288563 9.389240 12.294171 6.068276 7.800702 30 C 6.761105 10.281458 13.475465 7.269607 8.776176 31 C 8.190987 11.675564 14.740244 8.497007 10.013202 32 H 2.769560 2.323303 6.055476 3.302971 4.109185 33 H 3.307906 3.873642 7.430313 2.591606 2.073604 34 H 3.421697 2.289600 6.338427 3.353478 2.059810 35 H 4.373705 4.944160 6.947448 2.524712 5.193523 36 H 4.778746 3.913571 5.458867 3.100339 5.179617 37 H 3.806115 4.597460 7.070039 3.842744 5.940842 38 H 5.232151 4.595929 6.388154 0.976243 2.456185 39 H 6.478038 4.487078 4.492565 2.333283 3.859430 40 H 6.916150 2.572588 2.607652 5.834665 5.198121 41 H 8.356038 5.187761 2.591623 4.761094 5.448751 42 H 5.871224 3.439402 6.122887 4.886808 2.129362 43 H 2.452217 6.796232 11.098892 6.191222 6.709796 44 H 8.040927 6.359072 7.080987 4.627119 3.131972 45 H 4.434233 8.668540 12.661864 7.058946 7.991890 46 H 4.900541 7.409703 10.152746 3.966493 5.986673 47 H 6.776526 10.823518 14.525019 8.518339 9.655463 48 H 7.110698 9.865491 12.416047 6.217310 8.093824 6 7 8 9 10 6 N 0.000000 7 N 5.091083 0.000000 8 N 6.943919 2.249248 0.000000 9 N 7.608866 10.667273 12.631014 0.000000 10 C 3.221915 2.980873 4.500705 10.364721 0.000000 11 C 2.492924 4.460387 5.940396 10.043059 1.559592 12 C 3.560998 2.435276 3.608054 10.391138 1.545828 13 C 4.666323 3.413799 4.405521 11.811221 1.534892 14 C 3.026520 5.387666 7.027884 10.099311 2.552696 15 C 1.294373 4.905196 6.494145 8.864566 2.558479 16 C 5.506433 4.292004 4.672036 12.901717 2.568707 17 C 5.500304 3.695730 4.729627 12.215307 2.549987 18 C 1.380366 6.003905 7.746027 6.860263 4.438967 19 C 6.836771 5.210043 5.218878 14.201804 3.858688 20 C 6.832770 4.716167 5.267149 13.571415 3.841396 21 C 6.034395 2.196545 1.321286 12.220409 3.606523 22 C 2.310260 6.499744 7.947671 7.763655 4.817708 23 C 7.384750 5.360205 5.474117 14.481916 4.324253 24 C 2.458788 6.709637 8.583326 5.385935 5.545637 25 C 6.394107 1.319677 1.353617 11.693435 4.130883 26 C 3.742610 7.898503 9.660849 4.826412 6.834238 27 C 2.833889 6.489045 8.544216 4.828018 5.596176 28 C 4.876885 8.748269 10.576656 3.505720 7.929545 29 C 4.217172 7.494921 9.563699 3.506776 6.886688 30 C 5.069898 8.570748 10.535027 2.591270 7.955502 31 C 6.469612 9.701284 11.670247 1.157428 9.276407 32 H 3.324955 4.972411 6.095374 10.932458 2.140340 33 H 2.942983 2.741413 4.157403 9.412095 2.159262 34 H 4.036604 3.306757 3.916436 11.069107 2.190084 35 H 2.797780 5.294350 7.174480 9.316036 2.829232 36 H 4.062770 5.511799 6.988101 11.061847 2.770416 37 H 3.260723 6.392102 7.985268 10.147196 3.500216 38 H 3.783954 1.940627 4.073977 9.691576 1.941836 39 H 5.282364 3.550591 4.970858 11.523339 2.715780 40 H 7.563374 6.043111 5.768052 15.035092 4.718910 41 H 7.580673 5.294281 5.856883 13.992284 4.713364 42 H 6.379727 3.225871 2.149358 12.819284 4.014987 43 H 3.352576 7.361461 8.691612 7.730170 5.837378 44 H 7.103990 2.100444 2.149676 11.862769 4.965932 45 H 4.101923 8.321579 9.928359 5.627723 7.128821 46 H 2.453414 5.730277 7.871840 5.646260 4.809126 47 H 5.841962 9.704136 11.456589 3.487292 8.910266 48 H 4.845879 7.616472 9.747165 3.488950 7.208539 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529364 0.000000 14 C 1.531710 3.904517 3.077199 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152119 3.094144 1.391767 3.825874 4.481562 17 C 3.570613 3.639055 1.393805 3.635758 4.923977 18 C 3.676831 4.440466 5.910912 4.280966 2.220088 19 C 4.429688 4.394153 2.446938 4.845316 5.816620 20 C 4.740553 4.799803 2.435483 4.689439 6.171572 21 C 4.906259 2.534603 3.628656 6.128212 5.434296 22 C 3.915984 4.587316 6.198002 4.752696 2.437069 23 C 5.062494 5.077513 2.789383 5.183540 6.521020 24 C 4.943356 5.555336 7.045888 5.336040 3.586066 25 C 5.647310 3.482068 4.227183 6.576379 6.158368 26 C 6.168681 6.700506 8.340292 6.599738 4.727588 27 C 5.221023 5.785538 7.051740 5.389606 4.120842 28 C 7.358857 7.821067 9.440779 7.676074 5.973971 29 C 6.581542 7.050231 8.319488 6.659514 5.504703 30 C 7.539536 7.976921 9.435055 7.705181 6.302076 31 C 8.918548 9.301004 10.737481 9.016334 7.717571 32 H 1.092618 2.820460 2.629914 2.150230 2.108304 33 H 2.801474 1.090914 3.464447 4.148502 2.583263 34 H 2.761979 1.088466 2.830899 4.234243 3.117336 35 H 2.165059 4.180547 3.548287 1.089608 2.745073 36 H 2.173335 4.243958 2.709039 1.091597 3.443627 37 H 2.164290 4.701711 4.017145 1.092084 2.717123 38 H 3.225623 2.420312 2.734868 3.778452 3.760832 39 H 3.764695 3.876368 2.128194 3.649035 4.958606 40 H 5.137197 5.075628 3.422139 5.619748 6.451417 41 H 5.626339 5.709205 3.420811 5.397536 7.033211 42 H 5.096085 2.872843 3.941532 6.406560 5.613168 43 H 4.950038 5.467486 7.200234 5.791711 3.496166 44 H 6.496049 4.465614 5.023399 7.292469 6.999136 45 H 6.352831 6.887198 8.609821 6.897957 4.855218 46 H 4.568589 5.174187 6.202486 4.638968 3.713057 47 H 8.297396 8.728808 10.425969 8.646559 6.869730 48 H 7.043980 7.472061 8.564459 6.993548 6.134785 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633055 6.826974 0.000000 19 C 1.381734 2.781346 7.990097 0.000000 20 C 2.750478 1.389601 8.157707 2.421299 0.000000 21 C 3.758093 4.310723 6.812278 4.515556 4.990903 22 C 6.652828 7.302868 1.365150 8.000024 8.562578 23 C 2.360180 2.382279 8.642878 1.383971 1.382926 24 C 7.907542 7.806802 1.474515 9.258144 9.173345 25 C 4.882521 4.336152 7.258623 5.549850 5.060495 26 C 9.118974 9.163342 2.508882 10.482213 10.525474 27 C 8.100466 7.582952 2.482650 9.404661 8.955319 28 C 10.311679 10.155813 3.777637 11.668602 11.532148 29 C 9.419412 8.749921 3.760812 10.707145 10.112900 30 C 10.450086 9.974530 4.269019 11.774548 11.348908 31 C 11.799211 11.195615 5.702843 13.109788 12.561103 32 H 2.730338 3.847394 4.308751 3.954215 4.807948 33 H 4.129572 4.489627 3.619937 5.458294 5.741315 34 H 2.886436 4.124120 4.769257 4.158716 5.113074 35 H 4.558244 3.852415 4.094874 5.580398 5.004154 36 H 3.371902 3.011338 5.346890 4.154570 3.853848 37 H 4.539831 4.635411 4.297729 5.500930 5.579134 38 H 4.019240 2.902833 4.940676 5.075032 4.221752 39 H 3.346577 1.082517 6.628936 3.863807 2.145903 40 H 2.150235 3.863638 8.634769 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696389 4.807734 7.076360 4.381830 5.368647 43 H 7.572335 8.342224 2.208861 8.907804 9.588277 44 H 5.767009 4.884370 7.970771 6.329753 5.514299 45 H 9.243741 9.554895 2.738300 10.607399 10.889572 46 H 7.335638 6.621362 2.669119 8.596785 7.983860 47 H 11.243938 11.186327 4.651800 12.608715 12.560767 48 H 9.755720 8.829128 4.627757 10.990546 10.160931 21 22 23 24 25 21 C 0.000000 22 C 6.877797 0.000000 23 C 5.057574 8.841450 0.000000 24 C 7.794915 2.536577 9.798861 0.000000 25 C 2.090439 7.685001 5.602185 7.940309 0.000000 26 C 8.857019 3.024696 11.097470 1.399334 9.079460 27 C 7.922768 3.767702 9.755920 1.398602 7.708821 28 C 9.882707 4.405924 12.201028 2.419729 9.891849 29 C 9.052028 4.948736 10.989659 2.419707 8.645734 30 C 9.973987 5.208873 12.155764 2.794667 9.697356 31 C 11.198619 6.619075 13.430794 4.228508 10.770541 32 H 4.946481 4.216075 4.823763 5.691126 6.037483 33 H 3.196435 3.838682 6.118602 4.634727 3.873736 34 H 2.646112 4.602983 5.098843 6.028100 4.138329 35 H 6.405439 4.860630 5.737957 4.898928 6.527631 36 H 6.158872 5.777562 4.330562 6.398324 6.582419 37 H 7.007862 4.626076 5.936660 5.362743 7.594301 38 H 3.697735 5.684359 5.121584 5.621469 3.161267 39 H 4.699167 7.294520 3.367809 7.439048 4.285031 40 H 5.021399 8.493837 2.159850 9.967287 6.293860 41 H 5.777371 9.439230 2.140006 9.853110 5.529363 42 H 1.080589 6.935176 5.160616 8.175272 3.149343 43 H 7.616473 1.079278 9.812371 2.940952 8.493894 44 H 3.134861 8.510276 6.188795 8.512281 1.080665 45 H 9.031930 2.728242 11.339634 2.159879 9.482292 46 H 7.297570 4.030389 8.850695 2.142379 6.971050 47 H 10.747673 5.066262 13.191207 3.402144 10.819035 48 H 9.357700 5.889130 11.141953 3.402305 8.718831 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452865 1.433842 32 H 6.806900 6.140788 8.073320 7.518214 8.387593 33 H 5.729863 4.912547 6.821084 6.148301 7.004242 34 H 7.064855 6.465809 8.276928 7.770501 8.591700 35 H 6.222841 4.700799 7.164988 5.885105 7.023195 36 H 7.680209 6.374602 8.740125 7.613009 8.713975 37 H 6.504131 5.571726 7.605245 6.821254 7.746640 38 H 6.954001 5.251444 7.800885 6.323400 7.529327 39 H 8.825435 7.036131 9.710171 8.110562 9.395167 40 H 11.131890 10.222902 12.367279 11.552745 12.563519 41 H 11.230166 9.506846 12.165145 10.587586 11.875876 42 H 9.166811 8.467150 10.273047 9.652114 10.496945 43 H 2.914291 4.308190 4.247705 5.307122 5.285069 44 H 9.651588 8.130341 10.352805 8.945462 10.031680 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386362 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145989 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.322989 3.266363 0.000000 34 H 9.955378 2.609243 1.777474 0.000000 35 H 8.269981 3.056907 4.252492 4.737690 0.000000 36 H 9.998131 2.499120 4.718424 4.534228 1.773728 37 H 9.061838 2.475839 4.855539 4.874940 1.772307 38 H 8.696740 4.038326 2.602122 3.469906 3.476139 39 H 10.547023 4.309726 4.531630 4.586278 3.548049 40 H 13.925677 4.478115 6.132918 4.635864 6.449559 41 H 13.025600 5.787432 6.596935 6.114250 5.568013 42 H 11.768130 4.909020 3.577172 2.545421 6.839470 43 H 6.624421 5.149971 4.681330 5.387649 5.914981 44 H 11.007160 6.968971 4.770272 5.190432 7.125858 45 H 4.580119 6.836549 5.939445 7.089159 6.680753 46 H 4.595369 5.573783 4.417033 5.955059 3.853281 47 H 2.673004 8.950166 7.712439 9.118772 8.180570 48 H 2.673249 8.046667 6.631730 8.289414 6.106361 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979962 4.813309 0.000000 39 H 3.160097 4.704804 2.417813 0.000000 40 H 4.958603 6.145965 6.051969 4.946065 0.000000 41 H 4.520976 6.285802 4.772439 2.497971 4.292602 42 H 6.427934 7.183849 4.527289 5.369731 4.667937 43 H 6.811894 5.585110 6.679999 8.355058 9.333329 44 H 7.265418 8.341871 3.684971 4.668819 7.108456 45 H 7.984070 6.705785 7.484125 9.328886 11.167674 46 H 5.551044 4.970185 4.332431 6.017759 9.468296 47 H 9.722202 8.513503 8.833343 10.767395 13.269062 48 H 7.862544 7.240442 6.401222 8.083080 11.894673 41 42 43 44 45 41 H 0.000000 42 H 6.243847 0.000000 43 H 10.483847 7.600763 0.000000 44 H 5.794018 4.164927 9.321565 0.000000 45 H 11.664746 9.218142 2.254619 10.136991 0.000000 46 H 8.489355 7.909261 4.778110 7.366396 4.288357 47 H 13.215249 11.089573 4.697722 11.287736 2.452661 48 H 10.532383 10.049419 6.327479 8.897782 4.950725 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747182 0.0627370 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4858329305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 476. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2312 1787. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000672 -0.000002805 -0.000001751 2 9 0.000000445 -0.000002035 -0.000000304 3 9 -0.000000286 0.000001192 0.000000277 4 8 -0.000000266 0.000001362 0.000000597 5 7 -0.000000020 -0.000000533 0.000002382 6 7 -0.000000055 -0.000000384 -0.000001341 7 7 -0.000000144 0.000000474 0.000003459 8 7 -0.000000157 -0.000000975 0.000005032 9 7 -0.000000470 0.000002029 -0.000000481 10 6 -0.000000079 -0.000000021 0.000000094 11 6 0.000000059 -0.000000283 -0.000001480 12 6 0.000000198 -0.000001312 0.000001239 13 6 -0.000000039 0.000000339 0.000000450 14 6 -0.000000125 0.000001002 -0.000002353 15 6 0.000000239 -0.000000742 -0.000001730 16 6 0.000000347 -0.000000594 -0.000000274 17 6 -0.000000334 0.000001726 0.000000494 18 6 0.000000558 -0.000000905 -0.000001284 19 6 -0.000000166 -0.000000460 -0.000000229 20 6 -0.000000353 0.000002037 0.000000489 21 6 0.000000031 -0.000001478 0.000003683 22 6 0.000000446 -0.000002475 -0.000001923 23 6 -0.000000127 0.000000854 0.000000580 24 6 0.000000071 -0.000000436 -0.000001269 25 6 0.000000091 -0.000000147 0.000004437 26 6 0.000000066 -0.000001164 -0.000001633 27 6 -0.000000189 0.000000923 -0.000000627 28 6 0.000000171 -0.000000479 -0.000001451 29 6 -0.000000326 0.000001661 -0.000000724 30 6 -0.000000158 0.000000835 -0.000000757 31 6 0.000000036 0.000001670 -0.000000938 32 1 0.000000237 -0.000001197 -0.000001712 33 1 0.000000204 -0.000001248 0.000001251 34 1 0.000000360 -0.000002132 0.000000935 35 1 -0.000000252 0.000001762 -0.000002146 36 1 -0.000000164 0.000001349 -0.000002427 37 1 0.000000053 0.000000582 -0.000003577 38 1 -0.000000329 0.000001421 0.000001551 39 1 -0.000000536 0.000002581 0.000000679 40 1 0.000000295 -0.000001291 -0.000000224 41 1 -0.000000586 0.000003086 0.000000789 42 1 0.000000368 -0.000002627 0.000003236 43 1 0.000000651 -0.000003312 -0.000002002 44 1 -0.000000448 0.000001126 0.000005452 45 1 0.000000508 -0.000002191 -0.000001974 46 1 -0.000000293 0.000001575 -0.000000625 47 1 0.000000281 -0.000001081 -0.000001615 48 1 -0.000000486 0.000002721 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005452 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000065 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 3.91D-11 DEPred=-4.39D-12 R=-8.92D+00 Trust test=-8.92D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-6.40329936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058867D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30143 R2 3.24360 -0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62596 R31 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 -0.00000 2.61532 R35 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95760 A7 1.79603 -0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 -0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94246 0.00000 0.00000 0.00000 0.00000 1.94247 A26 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 -0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 -0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 0.00000 0.00000 0.00000 0.00000 2.16126 A42 2.13087 -0.00000 0.00000 -0.00000 -0.00000 2.13087 A43 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A46 2.07484 -0.00000 0.00000 -0.00000 -0.00000 2.07484 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 0.00000 -0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 0.00000 0.00000 2.12558 A51 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A54 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A55 2.14383 0.00000 0.00000 -0.00000 -0.00000 2.14383 A56 2.21121 0.00000 0.00000 0.00000 0.00000 2.21122 A57 1.92338 0.00000 0.00000 0.00000 0.00000 1.92338 A58 2.11000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09339 A78 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A79 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A80 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A81 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A82 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.12154 0.00000 0.00000 0.00000 0.00000 3.12154 D3 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D4 3.13164 -0.00000 0.00000 0.00001 0.00001 3.13165 D5 -2.81276 0.00000 0.00000 -0.00000 -0.00000 -2.81277 D6 -0.73142 -0.00000 0.00000 -0.00000 -0.00000 -0.73142 D7 1.38945 -0.00000 0.00000 -0.00000 -0.00000 1.38945 D8 3.11486 -0.00000 0.00000 -0.00001 -0.00001 3.11485 D9 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D10 -0.98062 -0.00000 0.00000 -0.00001 -0.00001 -0.98063 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0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000390 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.624559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743838 2.565063 2 9 0 -3.543911 -1.092382 1.743312 3 9 0 -7.012265 -1.094045 -1.394645 4 8 0 -0.864936 0.257829 -1.278709 5 7 0 -2.114337 2.041053 0.697266 6 7 0 1.541055 -1.028290 0.241960 7 7 0 -1.823939 2.732778 -0.429221 8 7 0 -3.466220 3.759425 0.714471 9 7 0 8.629809 0.991803 -1.645802 10 6 0 -1.554004 -0.222504 -0.148058 11 6 0 -0.891255 -1.574428 0.258627 12 6 0 -1.417102 0.803482 1.000069 13 6 0 -3.033841 -0.459026 -0.479763 14 6 0 -0.807068 -2.534095 -0.932206 15 6 0 0.474437 -1.400000 0.874067 16 6 0 -3.958612 -0.880203 0.471248 17 6 0 -3.520152 -0.263896 -1.771321 18 6 0 2.646800 -0.984817 1.067096 19 6 0 -5.295198 -1.101239 0.199454 20 6 0 -4.854834 -0.472608 -2.096976 21 6 0 -3.095981 2.667830 1.360333 22 6 0 2.403127 -1.339578 2.362627 23 6 0 -5.719289 -0.887640 -1.100506 24 6 0 3.942755 -0.568978 0.499848 25 6 0 -2.662301 3.750474 -0.374526 26 6 0 5.123741 -0.629129 1.248039 27 6 0 4.000763 -0.101215 -0.816937 28 6 0 6.329855 -0.228341 0.701864 29 6 0 5.202472 0.301214 -1.373883 30 6 0 6.374304 0.240240 -0.615010 31 6 0 7.622246 0.655959 -1.185731 32 1 0 -1.536909 -2.014341 1.022448 33 1 0 -0.359598 1.030087 1.142997 34 1 0 -1.830293 0.414704 1.928984 35 1 0 -0.148698 -2.126438 -1.698763 36 1 0 -1.794595 -2.698532 -1.367335 37 1 0 -0.410363 -3.498504 -0.607875 38 1 0 -1.055016 1.212112 -1.357860 39 1 0 -2.820814 0.053028 -2.534425 40 1 0 -5.976129 -1.427352 0.974994 41 1 0 -5.224469 -0.319187 -3.103414 42 1 0 -3.498462 2.302297 2.294179 43 1 0 3.089271 -1.380423 3.194720 44 1 0 -2.688798 4.508211 -1.144572 45 1 0 5.108279 -0.998622 2.266777 46 1 0 3.087373 -0.056758 -1.396396 47 1 0 7.239438 -0.279315 1.288875 48 1 0 5.237959 0.664018 -2.394604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417486 0.000000 3 F 8.735697 4.677206 0.000000 4 O 4.623912 4.258237 6.295288 0.000000 5 N 5.099317 3.599487 6.180180 2.940300 0.000000 6 N 2.557119 5.302362 8.708735 3.123352 4.794794 7 N 5.968007 4.723352 6.518845 2.786878 1.353435 8 N 7.173867 4.960301 6.370163 4.795896 2.186479 9 N 9.346070 12.807395 15.782532 9.530145 11.046608 10 C 3.869301 2.879878 5.666231 1.408511 2.480370 11 C 2.834293 3.077863 6.358525 2.391915 3.841879 12 C 3.690893 2.944491 6.375038 2.407374 1.452379 13 C 5.021828 2.367145 4.131357 2.419988 2.912263 14 C 3.907872 4.089895 6.386866 2.813939 5.029524 15 C 1.747039 4.122783 7.828880 3.029317 4.309739 16 C 5.222600 1.354675 3.584980 3.732063 3.462105 17 C 6.261438 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228462 9.968432 4.402188 5.653413 19 C 6.520801 2.334648 2.342973 4.864077 4.498855 20 C 7.398281 4.104930 2.352437 4.137920 4.651517 21 C 5.973693 3.806114 6.089243 4.213099 1.340199 22 C 1.716439 5.984306 10.140364 5.146967 5.882990 23 C 7.482397 3.586292 1.341979 4.990851 4.980453 24 C 3.982000 7.607255 11.130016 5.192376 6.598454 25 C 7.103100 5.358705 6.590310 4.030711 2.090723 26 C 4.704289 8.694141 12.429101 6.560137 7.734532 27 C 4.972035 8.028660 11.072770 4.900732 6.654063 28 C 6.077264 9.966065 13.533549 7.478239 8.743829 29 C 6.288566 9.389261 12.294184 6.068310 7.800794 30 C 6.761108 10.281467 13.475473 7.269623 8.776219 31 C 8.190991 11.675575 14.740253 8.497024 10.013251 32 H 2.769559 2.323297 6.055477 3.302972 4.109182 33 H 3.307893 3.873642 7.430312 2.591604 2.073604 34 H 3.421680 2.289601 6.338428 3.353478 2.059811 35 H 4.373717 4.944150 6.947436 2.524712 5.193521 36 H 4.778748 3.913560 5.458865 3.100353 5.179621 37 H 3.806123 4.597458 7.070045 3.842745 5.940842 38 H 5.232142 4.595928 6.388155 0.976243 2.456185 39 H 6.478037 4.487078 4.492564 2.333286 3.859427 40 H 6.916142 2.572587 2.607654 5.834664 5.198115 41 H 8.356034 5.187760 2.591623 4.761094 5.448745 42 H 5.871209 3.439384 6.122856 4.886801 2.129362 43 H 2.452215 6.796224 11.098888 6.191219 6.709792 44 H 8.040913 6.359066 7.080972 4.627116 3.131971 45 H 4.434235 8.668518 12.661860 7.058927 7.991819 46 H 4.900543 7.409738 10.152766 3.966556 5.986820 47 H 6.776526 10.823503 14.525016 8.518327 9.655424 48 H 7.110700 9.865523 12.416066 6.217358 8.093957 6 7 8 9 10 6 N 0.000000 7 N 5.091100 0.000000 8 N 6.943939 2.249249 0.000000 9 N 7.608867 10.667329 12.631094 0.000000 10 C 3.221924 2.980874 4.500699 10.364739 0.000000 11 C 2.492925 4.460388 5.940390 10.043060 1.559592 12 C 3.561013 2.435276 3.608053 10.391175 1.545828 13 C 4.666328 3.413800 4.405505 11.811236 1.534891 14 C 3.026516 5.387669 7.027876 10.099298 2.552696 15 C 1.294373 4.905197 6.494146 8.864567 2.558478 16 C 5.506436 4.292005 4.672019 12.901730 2.568705 17 C 5.500310 3.695731 4.729607 12.215321 2.549987 18 C 1.380367 6.003914 7.746044 6.860265 4.438972 19 C 6.836774 5.210044 5.218856 14.201817 3.858688 20 C 6.832774 4.716168 5.267124 13.571428 3.841395 21 C 6.034415 2.196546 1.321286 12.220477 3.606517 22 C 2.310259 6.499738 7.947672 7.763659 4.817705 23 C 7.384754 5.360206 5.474092 14.481929 4.324253 24 C 2.458788 6.709659 8.583359 5.385937 5.545646 25 C 6.394125 1.319676 1.353617 11.693509 4.130879 26 C 3.742614 7.898473 9.660825 4.826412 6.834230 27 C 2.833883 6.489144 8.544331 4.828020 5.596208 28 C 4.876888 8.748254 10.576651 3.505720 7.929542 29 C 4.217168 7.495022 9.563821 3.506778 6.886719 30 C 5.069898 8.570791 10.535090 2.591270 7.955517 31 C 6.469613 9.701335 11.670319 1.157428 9.276423 32 H 3.324954 4.972410 6.095364 10.932457 2.140340 33 H 2.943003 2.741409 4.157406 9.412136 2.159262 34 H 4.036616 3.306756 3.916435 11.069140 2.190085 35 H 2.797784 5.294351 7.174471 9.316030 2.829229 36 H 4.062769 5.511810 6.988094 11.061840 2.770421 37 H 3.260707 6.392104 7.985261 10.147160 3.500217 38 H 3.783967 1.940629 4.073974 9.691609 1.941837 39 H 5.282373 3.550592 4.970840 11.523355 2.715783 40 H 7.563375 6.043110 5.768030 15.035103 4.718908 41 H 7.580677 5.294280 5.856856 13.992296 4.713363 42 H 6.379744 3.225871 2.149358 12.819352 4.014979 43 H 3.352576 7.361454 8.691614 7.730179 5.837375 44 H 7.104010 2.100444 2.149675 11.862850 4.965929 45 H 4.101933 8.321503 9.928279 5.627721 7.128801 46 H 2.453403 5.730439 7.872014 5.646262 4.809179 47 H 5.841966 9.704090 11.456548 3.487291 8.910254 48 H 4.845872 7.616621 9.747340 3.488953 7.208582 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525870 2.529362 0.000000 14 C 1.531709 3.904517 3.077196 0.000000 15 C 1.508080 2.906740 3.876378 2.488182 0.000000 16 C 3.152116 3.094143 1.391766 3.825868 4.481559 17 C 3.570613 3.639054 1.393806 3.635759 4.923977 18 C 3.676832 4.440474 5.910915 4.280967 2.220090 19 C 4.429686 4.394152 2.446938 4.845311 5.816618 20 C 4.740552 4.799802 2.435483 4.689438 6.171571 21 C 4.906253 2.534604 3.628642 6.128204 5.434297 22 C 3.915983 4.587311 6.197998 4.752699 2.437069 23 C 5.062493 5.077511 2.789384 5.183537 6.521019 24 C 4.943356 5.555353 7.045894 5.336037 3.586066 25 C 5.647306 3.482067 4.227174 6.576375 6.158368 26 C 6.168687 6.700484 8.340286 6.599762 4.727591 27 C 5.221018 5.785607 7.051763 5.389567 4.120838 28 C 7.358861 7.821057 9.440777 7.676090 5.973973 29 C 6.581537 7.050297 8.319512 6.659477 5.504700 30 C 7.539537 7.976951 9.435066 7.705171 6.302077 31 C 8.918548 9.301038 10.737494 9.016322 7.717572 32 H 1.092618 2.820458 2.629914 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148505 2.583266 34 H 2.761979 1.088466 2.830900 4.234243 3.117336 35 H 2.165059 4.180547 3.548278 1.089608 2.745079 36 H 2.173335 4.243961 2.709041 1.091598 3.443628 37 H 2.164290 4.701711 4.017148 1.092085 2.717120 38 H 3.225624 2.420313 2.734868 3.778456 3.760832 39 H 3.764698 3.876369 2.128196 3.649040 4.958608 40 H 5.137194 5.075626 3.422139 5.619741 6.451414 41 H 5.626339 5.709203 3.420811 5.397536 7.033210 42 H 5.096076 2.872842 3.941513 6.406547 5.613167 43 H 4.950037 5.467480 7.200229 5.791713 3.496165 44 H 6.496046 4.465613 5.023391 7.292467 6.999137 45 H 6.352844 6.887143 8.609807 6.898007 4.855228 46 H 4.568578 5.174298 6.202524 4.638895 3.713050 47 H 8.297403 8.728777 10.425960 8.646589 6.869733 48 H 7.043972 7.472155 8.564492 6.993489 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366684 0.000000 18 C 6.633057 6.826978 0.000000 19 C 1.381735 2.781346 7.990099 0.000000 20 C 2.750477 1.389601 8.157710 2.421299 0.000000 21 C 3.758077 4.310707 6.812294 4.515537 4.990882 22 C 6.652823 7.302866 1.365149 8.000021 8.562575 23 C 2.360180 2.382279 8.642880 1.383970 1.382927 24 C 7.907546 7.806809 1.474514 9.258149 9.173351 25 C 4.882512 4.336139 7.258636 5.549839 5.060480 26 C 9.118967 9.163340 2.508882 10.482208 10.525473 27 C 8.100486 7.582972 2.482649 9.404679 8.955335 28 C 10.311676 10.155813 3.777638 11.668600 11.532149 29 C 9.419432 8.749941 3.760813 10.707163 10.112916 30 C 10.450096 9.974541 4.269020 11.774557 11.348918 31 C 11.799222 11.195628 5.702845 13.109799 12.561113 32 H 2.730335 3.847395 4.308751 3.954214 4.807948 33 H 4.129571 4.489626 3.619948 5.458294 5.741313 34 H 2.886438 4.124121 4.769263 4.158717 5.113075 35 H 4.558233 3.852405 4.094884 5.580387 5.004143 36 H 3.371895 3.011346 5.346892 4.154563 3.853852 37 H 4.539831 4.635415 4.297720 5.500933 5.579139 38 H 4.019239 2.902833 4.940683 5.075033 4.221752 39 H 3.346577 1.082517 6.628943 3.863807 2.145902 40 H 2.150235 3.863638 8.634769 1.082349 3.406734 41 H 3.833450 2.163845 8.932698 3.394929 1.083091 42 H 3.696366 4.807713 7.076375 4.381802 5.368621 43 H 7.572329 8.342222 2.208861 8.907799 9.588273 44 H 5.767001 4.884359 7.970786 6.329743 5.514286 45 H 9.243725 9.554887 2.738303 10.607388 10.889567 46 H 7.335670 6.621394 2.669118 8.596812 7.983884 47 H 11.243927 11.186322 4.651800 12.608707 12.560763 48 H 9.755749 8.829157 4.627756 10.990572 10.160954 21 22 23 24 25 21 C 0.000000 22 C 6.877798 0.000000 23 C 5.057553 8.841447 0.000000 24 C 7.794945 2.536578 9.798866 0.000000 25 C 2.090439 7.684998 5.602171 7.940338 0.000000 26 C 8.856996 3.024695 11.097467 1.399334 9.079432 27 C 7.922871 3.767706 9.755936 1.398602 7.708933 28 C 9.882701 4.405925 12.201028 2.419729 9.891838 29 C 9.052134 4.948741 10.989676 2.419708 8.645853 30 C 9.974041 5.208877 12.155773 2.794668 9.697413 31 C 11.198681 6.619080 13.430805 4.228510 10.770607 32 H 4.946473 4.216073 4.823762 5.691125 6.037477 33 H 3.196440 3.838679 6.118600 4.634749 3.873735 34 H 2.646111 4.602977 5.098843 6.028113 4.138328 35 H 6.405431 4.860642 5.737945 4.898934 6.527625 36 H 6.158865 5.777563 4.330560 6.398324 6.582420 37 H 7.007857 4.626075 5.936664 5.362724 7.594297 38 H 3.697733 5.684356 5.121585 5.621484 3.161264 39 H 4.699154 7.294521 3.367809 7.439058 4.285019 40 H 5.021379 8.493831 2.159851 9.967289 6.293849 41 H 5.777350 9.439228 2.140006 9.853116 5.529347 42 H 1.080589 6.935178 5.160587 8.175301 3.149344 43 H 7.616474 1.079278 9.812366 2.940955 8.493892 44 H 3.134860 8.510275 6.188782 8.512312 1.080665 45 H 9.031855 2.728238 11.339627 2.159880 9.482210 46 H 7.297726 4.030394 8.850718 2.142379 6.971226 47 H 10.747635 5.066261 13.191202 3.402144 10.818990 48 H 9.357851 5.889136 11.141975 3.402306 8.719005 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783201 1.384284 2.420773 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718127 2.452606 2.452866 1.433842 32 H 6.806905 6.140781 8.073323 7.518208 8.387592 33 H 5.729837 4.912630 6.821072 6.148379 7.004277 34 H 7.064832 6.465869 8.276916 7.770559 8.591726 35 H 6.222876 4.700762 7.165014 5.885071 7.023193 36 H 7.680233 6.374571 8.740143 7.612979 8.713970 37 H 6.504155 5.571652 7.605256 6.821183 7.746610 38 H 6.953986 5.251507 7.800878 6.323461 7.529354 39 H 8.825436 7.036154 9.710174 8.110584 9.395180 40 H 11.131883 10.222917 12.367275 11.552761 12.563526 41 H 11.230167 9.506860 12.165147 10.587600 11.875885 42 H 9.166790 8.467247 10.273043 9.652215 10.496998 43 H 2.914288 4.308199 4.247706 5.307132 5.285076 44 H 9.651559 8.130459 10.352794 8.945588 10.031741 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323027 3.266364 0.000000 34 H 9.955408 2.609242 1.777474 0.000000 35 H 8.269976 3.056907 4.252496 4.737690 0.000000 36 H 9.998124 2.499116 4.718430 4.534229 1.773728 37 H 9.061804 2.475843 4.855539 4.874941 1.772307 38 H 8.696771 4.038327 2.602120 3.469907 3.476139 39 H 10.547038 4.309730 4.531629 4.586280 3.548043 40 H 13.925686 4.478111 6.132915 4.635863 6.449547 41 H 13.025609 5.787432 6.596932 6.114251 5.568002 42 H 11.768192 4.909007 3.577178 2.545420 6.839458 43 H 6.624429 5.149967 4.681327 5.387641 5.914994 44 H 11.007232 6.968966 4.770271 5.190431 7.125854 45 H 4.580119 6.836561 5.939379 7.089102 6.680814 46 H 4.595369 5.573771 4.417167 5.955155 3.853201 47 H 2.673005 8.950171 7.712403 9.118740 8.180611 48 H 2.673250 8.046657 6.631838 8.289497 6.106301 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979975 4.813310 0.000000 39 H 3.160112 4.704811 2.417813 0.000000 40 H 4.958592 6.145966 6.051969 4.946065 0.000000 41 H 4.520983 6.285808 4.772438 2.497969 4.292602 42 H 6.427918 7.183840 4.527286 5.369714 4.667908 43 H 6.811894 5.585108 6.679996 8.355058 9.333321 44 H 7.265422 8.341869 3.684969 4.668808 7.108446 45 H 7.984117 6.705852 7.484087 9.328882 11.167660 46 H 5.550984 4.970065 4.332541 6.017794 9.468321 47 H 9.722233 8.513536 8.833320 10.767393 13.269052 48 H 7.862495 7.240341 6.401311 8.083111 11.894696 41 42 43 44 45 41 H 0.000000 42 H 6.243820 0.000000 43 H 10.483844 7.600765 0.000000 44 H 5.794002 4.164927 9.321563 0.000000 45 H 11.664744 9.218069 2.254605 10.136909 0.000000 46 H 8.489376 7.909406 4.778121 7.366580 4.288357 47 H 13.215247 11.089537 4.697719 11.287689 2.452659 48 H 10.532402 10.049562 6.327491 8.897970 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747192 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4855297139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3209 2895. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3155 2918. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000406 -0.000002570 -0.000002138 2 9 0.000000252 -0.000002004 -0.000000461 3 9 -0.000000097 0.000001173 0.000000401 4 8 -0.000000151 0.000001106 0.000000426 5 7 0.000000321 -0.000001427 0.000003253 6 7 0.000000491 0.000000318 -0.000001321 7 7 -0.000000465 0.000000355 0.000003166 8 7 0.000000177 -0.000000895 0.000004382 9 7 -0.000000316 0.000002116 -0.000000688 10 6 -0.000000017 0.000000261 0.000000267 11 6 0.000000074 -0.000000449 -0.000001314 12 6 0.000000144 -0.000000885 0.000001333 13 6 -0.000000170 0.000000410 -0.000000315 14 6 0.000000015 0.000000765 -0.000002681 15 6 0.000000220 -0.000001459 -0.000001016 16 6 -0.000000313 -0.000000834 0.000000306 17 6 -0.000000344 0.000001721 0.000000595 18 6 -0.000000289 -0.000001469 -0.000001809 19 6 0.000000636 -0.000000429 0.000000406 20 6 -0.000000492 0.000002000 0.000000677 21 6 0.000000289 -0.000001928 0.000003503 22 6 0.000000685 -0.000002351 -0.000001592 23 6 -0.000000337 0.000001043 -0.000000277 24 6 0.000000277 -0.000000309 -0.000001257 25 6 -0.000000543 0.000001025 0.000004775 26 6 0.000000564 -0.000001095 -0.000001496 27 6 -0.000000164 0.000001149 -0.000001224 28 6 0.000000047 -0.000000690 -0.000000977 29 6 -0.000000426 0.000001598 -0.000000520 30 6 -0.000000162 0.000000984 -0.000001279 31 6 -0.000000376 0.000001468 -0.000000436 32 1 0.000000416 -0.000001056 -0.000001824 33 1 0.000000164 -0.000001262 0.000001282 34 1 0.000000375 -0.000002197 0.000000825 35 1 -0.000000249 0.000001843 -0.000002136 36 1 -0.000000126 0.000001423 -0.000002388 37 1 -0.000000069 0.000000681 -0.000003490 38 1 -0.000000347 0.000001344 0.000001713 39 1 -0.000000422 0.000002544 0.000000773 40 1 0.000000168 -0.000001329 -0.000000264 41 1 -0.000000668 0.000003064 0.000000757 42 1 0.000000365 -0.000002535 0.000003225 43 1 0.000000738 -0.000003278 -0.000002039 44 1 -0.000000348 0.000001069 0.000005379 45 1 0.000000478 -0.000002252 -0.000002045 46 1 -0.000000196 0.000001592 -0.000000505 47 1 0.000000308 -0.000001116 -0.000001653 48 1 -0.000000524 0.000002767 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005379 RMS 0.000001494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000113 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -5.09D-11 DEPred=-3.62D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.16745555D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61722 0.38278 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30143 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 -0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 -0.00000 0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62596 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61532 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R50 2.04820 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.771747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743840 2.565067 2 9 0 -3.543915 -1.092372 1.743316 3 9 0 -7.012265 -1.094047 -1.394644 4 8 0 -0.864935 0.257817 -1.278711 5 7 0 -2.114331 2.041053 0.697257 6 7 0 1.541052 -1.028290 0.241964 7 7 0 -1.823936 2.732772 -0.429235 8 7 0 -3.466205 3.759434 0.714459 9 7 0 8.629800 0.991823 -1.645799 10 6 0 -1.554004 -0.222508 -0.148058 11 6 0 -0.891257 -1.574432 0.258633 12 6 0 -1.417100 0.803483 1.000064 13 6 0 -3.033842 -0.459030 -0.479762 14 6 0 -0.807070 -2.534104 -0.932197 15 6 0 0.474436 -1.400004 0.874072 16 6 0 -3.958614 -0.880200 0.471251 17 6 0 -3.520151 -0.263907 -1.771321 18 6 0 2.646798 -0.984819 1.067097 19 6 0 -5.295200 -1.101234 0.199457 20 6 0 -4.854834 -0.472618 -2.096977 21 6 0 -3.095969 2.667839 1.360325 22 6 0 2.403128 -1.339580 2.362629 23 6 0 -5.719290 -0.887642 -1.100505 24 6 0 3.942753 -0.568977 0.499849 25 6 0 -2.662291 3.750473 -0.374541 26 6 0 5.123744 -0.629163 1.248027 27 6 0 4.000752 -0.101175 -0.816923 28 6 0 6.329858 -0.228371 0.701853 29 6 0 5.202460 0.301258 -1.373867 30 6 0 6.374299 0.240250 -0.615007 31 6 0 7.622239 0.655975 -1.185727 32 1 0 -1.536912 -2.014341 1.022455 33 1 0 -0.359595 1.030085 1.142993 34 1 0 -1.830292 0.414709 1.928981 35 1 0 -0.148694 -2.126452 -1.698751 36 1 0 -1.794596 -2.698534 -1.367330 37 1 0 -0.410374 -3.498514 -0.607860 38 1 0 -1.055014 1.212100 -1.357866 39 1 0 -2.820811 0.053011 -2.534427 40 1 0 -5.976134 -1.427342 0.974997 41 1 0 -5.224467 -0.319203 -3.103416 42 1 0 -3.498448 2.302314 2.294174 43 1 0 3.089274 -1.380423 3.194721 44 1 0 -2.688786 4.508206 -1.144591 45 1 0 5.108288 -0.998690 2.266753 46 1 0 3.087357 -0.056692 -1.396372 47 1 0 7.239446 -0.279372 1.288854 48 1 0 5.237941 0.664093 -2.394579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417493 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623913 4.258238 6.295287 0.000000 5 N 5.099322 3.599487 6.180183 2.940301 0.000000 6 N 2.557119 5.302364 8.708734 3.123347 4.794787 7 N 5.968013 4.723350 6.518843 2.786879 1.353436 8 N 7.173872 4.960303 6.370175 4.795899 2.186479 9 N 9.346068 12.807393 15.782526 9.530137 11.046590 10 C 3.869304 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077867 6.358525 2.391915 3.841879 12 C 3.690898 2.944492 6.375039 2.407375 1.452379 13 C 5.021831 2.367145 4.131357 2.419988 2.912265 14 C 3.907870 4.089900 6.386867 2.813937 5.029524 15 C 1.747038 4.122787 7.828881 3.029317 4.309739 16 C 5.222605 1.354674 3.584979 3.732063 3.462106 17 C 6.261440 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228465 9.968430 4.402185 5.653409 19 C 6.520805 2.334647 2.342973 4.864077 4.498856 20 C 7.398284 4.104930 2.352436 4.137920 4.651520 21 C 5.973698 3.806117 6.089254 4.213102 1.340199 22 C 1.716439 5.984312 10.140366 5.146968 5.882991 23 C 7.482401 3.586292 1.341979 4.990851 4.980455 24 C 3.982000 7.607257 11.130014 5.192372 6.598446 25 C 7.103106 5.358706 6.590316 4.030714 2.090724 26 C 4.704288 8.694147 12.429101 6.560139 7.734542 27 C 4.972034 8.028655 11.072764 4.900718 6.654030 28 C 6.077263 9.966069 13.533549 7.478239 8.743834 29 C 6.288565 9.389256 12.294178 6.068297 7.800761 30 C 6.761106 10.281466 13.475469 7.269616 8.776204 31 C 8.190989 11.675573 14.740249 8.497017 10.013235 32 H 2.769560 2.323302 6.055477 3.302971 4.109183 33 H 3.307897 3.873642 7.430313 2.591605 2.073604 34 H 3.421686 2.289600 6.338428 3.353478 2.059810 35 H 4.373711 4.944156 6.947443 2.524713 5.193523 36 H 4.778749 3.913566 5.458865 3.100345 5.179618 37 H 3.806122 4.597459 7.070040 3.842745 5.940842 38 H 5.232145 4.595928 6.388153 0.976243 2.456185 39 H 6.478036 4.487078 4.492565 2.333284 3.859430 40 H 6.916148 2.572587 2.607652 5.834664 5.198117 41 H 8.356036 5.187761 2.591623 4.761094 5.448749 42 H 5.871214 3.439390 6.122872 4.886805 2.129362 43 H 2.452216 6.796231 11.098891 6.191219 6.709794 44 H 8.040918 6.359067 7.080977 4.627119 3.131972 45 H 4.434233 8.668528 12.661861 7.058932 7.991845 46 H 4.900543 7.409727 10.152758 3.966532 5.986767 47 H 6.776526 10.823511 14.525017 8.518331 9.655439 48 H 7.110700 9.865513 12.416057 6.217340 8.093910 6 7 8 9 10 6 N 0.000000 7 N 5.091094 0.000000 8 N 6.943931 2.249248 0.000000 9 N 7.608866 10.667311 12.631066 0.000000 10 C 3.221920 2.980874 4.500702 10.364733 0.000000 11 C 2.492925 4.460388 5.940392 10.043059 1.559592 12 C 3.561007 2.435276 3.608054 10.391163 1.545828 13 C 4.666326 3.413799 4.405512 11.811230 1.534891 14 C 3.026517 5.387668 7.027880 10.099302 2.552696 15 C 1.294373 4.905197 6.494146 8.864567 2.558479 16 C 5.506435 4.292003 4.672025 12.901726 2.568706 17 C 5.500306 3.695730 4.729618 12.215314 2.549987 18 C 1.380366 6.003911 7.746037 6.860264 4.438970 19 C 6.836773 5.210042 5.218865 14.201812 3.858688 20 C 6.832771 4.716167 5.267136 13.571422 3.841395 21 C 6.034407 2.196545 1.321286 12.220453 3.606520 22 C 2.310260 6.499741 7.947672 7.763657 4.817706 23 C 7.384752 5.360204 5.474103 14.481923 4.324253 24 C 2.458788 6.709652 8.583347 5.385936 5.545643 25 C 6.394118 1.319677 1.353617 11.693484 4.130881 26 C 3.742613 7.898486 9.660834 4.826412 6.834233 27 C 2.833885 6.489110 8.544289 4.828019 5.596196 28 C 4.876887 8.748261 10.576653 3.505721 7.929543 29 C 4.217169 7.494987 9.563778 3.506777 6.886708 30 C 5.069898 8.570777 10.535068 2.591270 7.955512 31 C 6.469612 9.701319 11.670294 1.157428 9.276418 32 H 3.324954 4.972410 6.095368 10.932457 2.140340 33 H 2.942995 2.741412 4.157405 9.412122 2.159262 34 H 4.036611 3.306757 3.916435 11.069129 2.190085 35 H 2.797780 5.294352 7.174477 9.316028 2.829231 36 H 4.062769 5.511803 6.988096 11.061840 2.770418 37 H 3.260716 6.392103 7.985264 10.147176 3.500217 38 H 3.783961 1.940629 4.073976 9.691597 1.941836 39 H 5.282367 3.550593 4.970851 11.523346 2.715781 40 H 7.563376 6.043109 5.768038 15.035099 4.718910 41 H 7.580674 5.294281 5.856871 13.992289 4.713363 42 H 6.379737 3.225871 2.149358 12.819328 4.014983 43 H 3.352576 7.361458 8.691613 7.730175 5.837376 44 H 7.104003 2.100444 2.149675 11.862822 4.965931 45 H 4.101929 8.321532 9.928308 5.627722 7.128808 46 H 2.453407 5.730381 7.871951 5.646261 4.809160 47 H 5.841965 9.704109 11.456564 3.487292 8.910258 48 H 4.845875 7.616569 9.747277 3.488951 7.208567 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077197 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825872 4.481562 17 C 3.570613 3.639055 1.393805 3.635757 4.923977 18 C 3.676831 4.440471 5.910914 4.280966 2.220089 19 C 4.429688 4.394153 2.446938 4.845313 5.816620 20 C 4.740552 4.799803 2.435483 4.689438 6.171571 21 C 4.906256 2.534603 3.628648 6.128207 5.434297 22 C 3.915983 4.587314 6.198000 4.752698 2.437069 23 C 5.062493 5.077512 2.789383 5.183538 6.521020 24 C 4.943356 5.555347 7.045892 5.336038 3.586066 25 C 5.647308 3.482068 4.227178 6.576377 6.158369 26 C 6.168685 6.700493 8.340289 6.599753 4.727590 27 C 5.221020 5.785583 7.051755 5.389581 4.120840 28 C 7.358860 7.821062 9.440778 7.676084 5.973972 29 C 6.581539 7.050274 8.319503 6.659490 5.504701 30 C 7.539536 7.976941 9.435062 7.705174 6.302077 31 C 8.918548 9.301027 10.737490 9.016326 7.717571 32 H 1.092618 2.820458 2.629914 2.150229 2.108304 33 H 2.801475 1.090914 3.464447 4.148504 2.583265 34 H 2.761979 1.088466 2.830900 4.234243 3.117336 35 H 2.165059 4.180548 3.548283 1.089608 2.745075 36 H 2.173335 4.243958 2.709039 1.091597 3.443627 37 H 2.164290 4.701711 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734867 3.778454 3.760832 39 H 3.764696 3.876369 2.128195 3.649035 4.958606 40 H 5.137196 5.075627 3.422139 5.619744 6.451417 41 H 5.626339 5.709205 3.420811 5.397534 7.033210 42 H 5.096080 2.872842 3.941523 6.406553 5.613168 43 H 4.950038 5.467483 7.200232 5.791712 3.496165 44 H 6.496048 4.465614 5.023395 7.292469 6.999137 45 H 6.352839 6.887163 8.609812 6.897988 4.855224 46 H 4.568582 5.174258 6.202510 4.638922 3.713053 47 H 8.297401 8.728789 10.425964 8.646577 6.869732 48 H 7.043975 7.472122 8.564480 6.993510 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633057 6.826975 0.000000 19 C 1.381734 2.781346 7.990099 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758083 4.310716 6.812288 4.515545 4.990893 22 C 6.652827 7.302866 1.365149 8.000024 8.562577 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907545 7.806805 1.474515 9.258148 9.173348 25 C 4.882515 4.336146 7.258632 5.549843 5.060487 26 C 9.118971 9.163340 2.508882 10.482211 10.525473 27 C 8.100480 7.582963 2.482649 9.404672 8.955328 28 C 10.311678 10.155812 3.777637 11.668601 11.532147 29 C 9.419426 8.749932 3.760813 10.707156 10.112909 30 C 10.450093 9.974536 4.269020 11.774554 11.348913 31 C 11.799219 11.195622 5.702844 13.109796 12.561108 32 H 2.730338 3.847394 4.308751 3.954215 4.807949 33 H 4.129571 4.489627 3.619944 5.458294 5.741314 34 H 2.886437 4.124121 4.769261 4.158717 5.113075 35 H 4.558240 3.852410 4.094877 5.580393 5.004149 36 H 3.371898 3.011339 5.346890 4.154566 3.853848 37 H 4.539830 4.635411 4.297726 5.500930 5.579134 38 H 4.019239 2.902833 4.940680 5.075031 4.221751 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634770 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696376 4.807724 7.076369 4.381815 5.368635 43 H 7.572334 8.342223 2.208861 8.907803 9.588275 44 H 5.767003 4.884365 7.970781 6.329746 5.514292 45 H 9.243732 9.554889 2.738302 10.607393 10.889568 46 H 7.335659 6.621381 2.669118 8.596802 7.983874 47 H 11.243932 11.186323 4.651800 12.608711 12.560764 48 H 9.755739 8.829145 4.627757 10.990562 10.160944 21 22 23 24 25 21 C 0.000000 22 C 6.877797 0.000000 23 C 5.057563 8.841449 0.000000 24 C 7.794934 2.536577 9.798864 0.000000 25 C 2.090439 7.685000 5.602177 7.940328 0.000000 26 C 8.857004 3.024695 11.097468 1.399334 9.079443 27 C 7.922834 3.767704 9.755929 1.398602 7.708893 28 C 9.882704 4.405924 12.201028 2.419729 9.891843 29 C 9.052096 4.948739 10.989669 2.419707 8.645811 30 C 9.974021 5.208875 12.155769 2.794668 9.697394 31 C 11.198659 6.619078 13.430800 4.228509 10.770585 32 H 4.946476 4.216074 4.823764 5.691126 6.037479 33 H 3.196438 3.838680 6.118601 4.634742 3.873736 34 H 2.646111 4.602980 5.098844 6.028109 4.138329 35 H 6.405436 4.860635 5.737952 4.898929 6.527630 36 H 6.158867 5.777563 4.330560 6.398323 6.582418 37 H 7.007858 4.626077 5.936660 5.362734 7.594299 38 H 3.697734 5.684357 5.121583 5.621478 3.161267 39 H 4.699162 7.294519 3.367809 7.439052 4.285027 40 H 5.021387 8.493836 2.159851 9.967290 6.293852 41 H 5.777362 9.439228 2.140006 9.853112 5.529355 42 H 1.080589 6.935177 5.160602 8.175291 3.149344 43 H 7.616474 1.079278 9.812370 2.940953 8.493894 44 H 3.134861 8.510276 6.188787 8.512301 1.080665 45 H 9.031882 2.728239 11.339630 2.159879 9.482241 46 H 7.297669 4.030392 8.850709 2.142379 6.971162 47 H 10.747650 5.066261 13.191204 3.402144 10.819008 48 H 9.357797 5.889134 11.141966 3.402305 8.718943 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140784 8.073322 7.518211 8.387592 33 H 5.729847 4.912601 6.821077 6.148352 7.004265 34 H 7.064841 6.465848 8.276922 7.770539 8.591718 35 H 6.222859 4.700773 7.165001 5.885080 7.023190 36 H 7.680223 6.374580 8.740135 7.612988 8.713970 37 H 6.504149 5.571682 7.605255 6.821212 7.746624 38 H 6.953991 5.251484 7.800880 6.323439 7.529344 39 H 8.825434 7.036143 9.710171 8.110573 9.395173 40 H 11.131888 10.222912 12.367278 11.552756 12.563525 41 H 11.230165 9.506853 12.165145 10.587593 11.875880 42 H 9.166797 8.467212 10.273044 9.652179 10.496979 43 H 2.914288 4.308195 4.247704 5.307128 5.285073 44 H 9.651571 8.130417 10.352799 8.945543 10.031720 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323015 3.266363 0.000000 34 H 9.955398 2.609241 1.777474 0.000000 35 H 8.269975 3.056907 4.252495 4.737690 0.000000 36 H 9.998124 2.499119 4.718426 4.534228 1.773728 37 H 9.061819 2.475840 4.855540 4.874940 1.772307 38 H 8.696760 4.038326 2.602121 3.469907 3.476140 39 H 10.547030 4.309727 4.531630 4.586279 3.548045 40 H 13.925684 4.478115 6.132917 4.635865 6.449554 41 H 13.025604 5.787432 6.596934 6.114252 5.568008 42 H 11.768170 4.909012 3.577175 2.545420 6.839465 43 H 6.624425 5.149969 4.681329 5.387646 5.914986 44 H 11.007208 6.968968 4.770272 5.190431 7.125858 45 H 4.580119 6.836556 5.939404 7.089124 6.680788 46 H 4.595369 5.573776 4.417119 5.955121 3.853228 47 H 2.673005 8.950169 7.712417 9.118753 8.180592 48 H 2.673250 8.046661 6.631800 8.289468 6.106320 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979966 4.813310 0.000000 39 H 3.160101 4.704806 2.417812 0.000000 40 H 4.958597 6.145964 6.051968 4.946065 0.000000 41 H 4.520977 6.285803 4.772438 2.497970 4.292602 42 H 6.427924 7.183843 4.527288 5.369724 4.667921 43 H 6.811895 5.585111 6.679996 8.355056 9.333327 44 H 7.265418 8.341871 3.684971 4.668815 7.108448 45 H 7.984099 6.705829 7.484100 9.328881 11.167667 46 H 5.551004 4.970112 4.332501 6.017778 9.468313 47 H 9.722220 8.513527 8.833328 10.767391 13.269057 48 H 7.862511 7.240381 6.401279 8.083097 11.894688 41 42 43 44 45 41 H 0.000000 42 H 6.243835 0.000000 43 H 10.483845 7.600764 0.000000 44 H 5.794010 4.164927 9.321564 0.000000 45 H 11.664744 9.218095 2.254609 10.136940 0.000000 46 H 8.489366 7.909353 4.778117 7.366514 4.288357 47 H 13.215247 11.089551 4.697719 11.287708 2.452660 48 H 10.532393 10.049511 6.327486 8.897903 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747188 0.0627368 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4855349776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3042 2461. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2424 667. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000569 -0.000002782 -0.000001971 2 9 0.000000398 -0.000002018 -0.000000377 3 9 -0.000000222 0.000001191 0.000000318 4 8 -0.000000277 0.000001301 0.000000557 5 7 -0.000000133 -0.000000841 0.000002878 6 7 -0.000000021 -0.000000315 -0.000001329 7 7 -0.000000014 0.000000341 0.000003295 8 7 0.000000048 -0.000001111 0.000004868 9 7 -0.000000485 0.000002027 -0.000000500 10 6 0.000000007 0.000000022 0.000000123 11 6 0.000000143 -0.000000307 -0.000001385 12 6 0.000000194 -0.000001176 0.000001191 13 6 -0.000000052 0.000000376 0.000000281 14 6 -0.000000066 0.000000964 -0.000002436 15 6 0.000000190 -0.000000857 -0.000001498 16 6 0.000000142 -0.000000679 -0.000000040 17 6 -0.000000348 0.000001740 0.000000486 18 6 0.000000372 -0.000001004 -0.000001549 19 6 0.000000039 -0.000000445 -0.000000096 20 6 -0.000000434 0.000002015 0.000000538 21 6 0.000000167 -0.000001479 0.000003457 22 6 0.000000495 -0.000002432 -0.000001709 23 6 -0.000000178 0.000000893 0.000000365 24 6 0.000000164 -0.000000391 -0.000001293 25 6 -0.000000369 0.000000381 0.000004645 26 6 0.000000175 -0.000001143 -0.000001616 27 6 -0.000000177 0.000000969 -0.000000731 28 6 0.000000144 -0.000000524 -0.000001322 29 6 -0.000000328 0.000001635 -0.000000678 30 6 -0.000000258 0.000000852 -0.000000875 31 6 0.000000057 0.000001665 -0.000000875 32 1 0.000000293 -0.000001181 -0.000001745 33 1 0.000000207 -0.000001248 0.000001271 34 1 0.000000359 -0.000002148 0.000000893 35 1 -0.000000266 0.000001771 -0.000002131 36 1 -0.000000155 0.000001360 -0.000002425 37 1 0.000000019 0.000000612 -0.000003560 38 1 -0.000000307 0.000001386 0.000001586 39 1 -0.000000489 0.000002585 0.000000698 40 1 0.000000265 -0.000001303 -0.000000250 41 1 -0.000000601 0.000003085 0.000000784 42 1 0.000000386 -0.000002598 0.000003176 43 1 0.000000709 -0.000003294 -0.000001974 44 1 -0.000000391 0.000001091 0.000005415 45 1 0.000000493 -0.000002190 -0.000001962 46 1 -0.000000279 0.000001556 -0.000000610 47 1 0.000000294 -0.000001059 -0.000001624 48 1 -0.000000479 0.000002707 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005415 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000056 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 1.36D-12 DEPred=-1.77D-11 R=-7.70D-02 Trust test=-7.70D-02 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-7.82202351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33245 0.66755 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 0.00000 -0.00000 0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 0.00000 -0.00000 0.00000 0.00000 2.49383 R13 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-0.00000 0.00000 -0.00000 -3.14016 D97 3.14100 -0.00000 -0.00000 0.00000 0.00000 3.14100 D98 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00211 D99 -0.00176 0.00000 -0.00000 0.00000 0.00000 -0.00176 D100 3.13832 0.00000 0.00000 -0.00000 0.00000 3.13832 D101 -3.13575 0.00000 -0.00000 -0.00000 -0.00000 -3.13575 D102 0.01327 -0.00000 -0.00000 -0.00000 -0.00000 0.01326 D103 0.00514 0.00000 -0.00000 -0.00000 -0.00000 0.00514 D104 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D105 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D106 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D107 -0.00407 0.00000 0.00000 -0.00000 0.00000 -0.00407 D108 3.13929 -0.00000 0.00000 -0.00000 0.00000 3.13929 D109 -0.00278 -0.00000 0.00000 0.00000 0.00000 -0.00278 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 0.00000 -0.00000 0.00000 3.13150 D112 -0.00647 0.00000 0.00000 -0.00000 0.00000 -0.00646 D113 0.00066 -0.00000 -0.00000 0.00000 -0.00000 0.00066 D114 -3.13974 -0.00000 -0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 -0.00000 0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 -0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 -0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.024505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743836 2.565065 2 9 0 -3.543916 -1.092378 1.743313 3 9 0 -7.012263 -1.094046 -1.394650 4 8 0 -0.864935 0.257825 -1.278707 5 7 0 -2.114336 2.041052 0.697265 6 7 0 1.541053 -1.028289 0.241962 7 7 0 -1.823941 2.732776 -0.429224 8 7 0 -3.466215 3.759429 0.714471 9 7 0 8.629805 0.991807 -1.645805 10 6 0 -1.554004 -0.222505 -0.148056 11 6 0 -0.891255 -1.574429 0.258630 12 6 0 -1.417103 0.803482 1.000069 13 6 0 -3.033842 -0.459027 -0.479763 14 6 0 -0.807068 -2.534098 -0.932202 15 6 0 0.474437 -1.400002 0.874070 16 6 0 -3.958614 -0.880202 0.471248 17 6 0 -3.520150 -0.263900 -1.771322 18 6 0 2.646799 -0.984816 1.067096 19 6 0 -5.295199 -1.101237 0.199452 20 6 0 -4.854832 -0.472613 -2.096979 21 6 0 -3.095977 2.667833 1.360334 22 6 0 2.403128 -1.339577 2.362628 23 6 0 -5.719288 -0.887641 -1.100510 24 6 0 3.942754 -0.568977 0.499847 25 6 0 -2.662299 3.750475 -0.374527 26 6 0 5.123741 -0.629137 1.248035 27 6 0 4.000759 -0.101204 -0.816934 28 6 0 6.329856 -0.228350 0.701860 29 6 0 5.202468 0.301225 -1.373880 30 6 0 6.374302 0.240242 -0.615011 31 6 0 7.622244 0.655962 -1.185732 32 1 0 -1.536910 -2.014341 1.022451 33 1 0 -0.359599 1.030086 1.142999 34 1 0 -1.830294 0.414704 1.928984 35 1 0 -0.148692 -2.126443 -1.698755 36 1 0 -1.794594 -2.698528 -1.367336 37 1 0 -0.410371 -3.498508 -0.607868 38 1 0 -1.055016 1.212108 -1.357860 39 1 0 -2.820810 0.053021 -2.534425 40 1 0 -5.976133 -1.427348 0.974991 41 1 0 -5.224465 -0.319194 -3.103419 42 1 0 -3.498456 2.302304 2.294182 43 1 0 3.089274 -1.380421 3.194720 44 1 0 -2.688795 4.508211 -1.144574 45 1 0 5.108281 -0.998640 2.266770 46 1 0 3.087368 -0.056741 -1.396391 47 1 0 7.239440 -0.279330 1.288868 48 1 0 5.237954 0.664037 -2.394599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417493 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623910 4.258238 6.295287 0.000000 5 N 5.099317 3.599486 6.180182 2.940301 0.000000 6 N 2.557119 5.302365 8.708734 3.123348 4.794792 7 N 5.968008 4.723350 6.518842 2.786879 1.353436 8 N 7.173867 4.960301 6.370171 4.795899 2.186479 9 N 9.346069 12.807398 15.782527 9.530141 11.046604 10 C 3.869301 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077867 6.358525 2.391915 3.841879 12 C 3.690894 2.944492 6.375039 2.407375 1.452379 13 C 5.021829 2.367145 4.131357 2.419988 2.912265 14 C 3.907872 4.089899 6.386866 2.813938 5.029524 15 C 1.747038 4.122788 7.828881 3.029316 4.309740 16 C 5.222604 1.354674 3.584979 3.732063 3.462105 17 C 6.261439 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228467 9.968431 4.402185 5.653412 19 C 6.520805 2.334647 2.342973 4.864077 4.498855 20 C 7.398283 4.104930 2.352436 4.137920 4.651519 21 C 5.973693 3.806114 6.089250 4.213102 1.340199 22 C 1.716439 5.984313 10.140366 5.146966 5.882990 23 C 7.482401 3.586292 1.341978 4.990851 4.980454 24 C 3.982000 7.607259 11.130015 5.192373 6.598452 25 C 7.103101 5.358705 6.590313 4.030715 2.090724 26 C 4.704289 8.694146 12.429101 6.560136 7.734535 27 C 4.972035 8.028662 11.072767 4.900726 6.654055 28 C 6.077263 9.966070 13.533548 7.478237 8.743831 29 C 6.288566 9.389263 12.294181 6.068305 7.800786 30 C 6.761107 10.281470 13.475470 7.269619 8.776216 31 C 8.190990 11.675578 14.740250 8.497021 10.013248 32 H 2.769560 2.323302 6.055478 3.302971 4.109182 33 H 3.307891 3.873643 7.430313 2.591604 2.073604 34 H 3.421681 2.289601 6.338429 3.353478 2.059810 35 H 4.373713 4.944155 6.947441 2.524714 5.193524 36 H 4.778750 3.913564 5.458863 3.100346 5.179618 37 H 3.806125 4.597459 7.070039 3.842745 5.940842 38 H 5.232141 4.595928 6.388153 0.976243 2.456186 39 H 6.478034 4.487078 4.492565 2.333285 3.859430 40 H 6.916148 2.572587 2.607653 5.834664 5.198116 41 H 8.356035 5.187761 2.591623 4.761094 5.448749 42 H 5.871209 3.439387 6.122868 4.886805 2.129362 43 H 2.452216 6.796231 11.098891 6.191217 6.709792 44 H 8.040913 6.359065 7.080974 4.627119 3.131972 45 H 4.434233 8.668524 12.661860 7.058926 7.991825 46 H 4.900544 7.409738 10.152762 3.966548 5.986807 47 H 6.776526 10.823509 14.525016 8.518326 9.655429 48 H 7.110701 9.865523 12.416061 6.217353 8.093946 6 7 8 9 10 6 N 0.000000 7 N 5.091098 0.000000 8 N 6.943936 2.249249 0.000000 9 N 7.608867 10.667326 12.631086 0.000000 10 C 3.221922 2.980874 4.500701 10.364737 0.000000 11 C 2.492925 4.460388 5.940392 10.043059 1.559592 12 C 3.561011 2.435276 3.608054 10.391173 1.545828 13 C 4.666327 3.413799 4.405510 11.811233 1.534891 14 C 3.026516 5.387669 7.027879 10.099298 2.552696 15 C 1.294373 4.905198 6.494146 8.864567 2.558479 16 C 5.506437 4.292003 4.672022 12.901730 2.568706 17 C 5.500307 3.695730 4.729615 12.215316 2.549987 18 C 1.380366 6.003914 7.746041 6.860265 4.438971 19 C 6.836774 5.210041 5.218861 14.201815 3.858688 20 C 6.832772 4.716166 5.267133 13.571423 3.841395 21 C 6.034412 2.196545 1.321286 12.220471 3.606519 22 C 2.310260 6.499739 7.947671 7.763658 4.817705 23 C 7.384753 5.360203 5.474099 14.481925 4.324253 24 C 2.458788 6.709659 8.583355 5.385937 5.545645 25 C 6.394123 1.319677 1.353617 11.693503 4.130881 26 C 3.742614 7.898478 9.660826 4.826412 6.834231 27 C 2.833884 6.489137 8.544319 4.828019 5.596205 28 C 4.876888 8.748258 10.576651 3.505721 7.929542 29 C 4.217169 7.495015 9.563810 3.506777 6.886716 30 C 5.069898 8.570790 10.535083 2.591270 7.955515 31 C 6.469613 9.701333 11.670312 1.157428 9.276422 32 H 3.324954 4.972410 6.095366 10.932457 2.140340 33 H 2.943000 2.741411 4.157405 9.412134 2.159262 34 H 4.036615 3.306757 3.916435 11.069139 2.190085 35 H 2.797779 5.294354 7.174477 9.316024 2.829231 36 H 4.062767 5.511804 6.988094 11.061836 2.770418 37 H 3.260713 6.392104 7.985263 10.147168 3.500217 38 H 3.783964 1.940630 4.073977 9.691605 1.941836 39 H 5.282367 3.550593 4.970849 11.523348 2.715781 40 H 7.563377 6.043108 5.768034 15.035103 4.718910 41 H 7.580674 5.294280 5.856867 13.992289 4.713363 42 H 6.379742 3.225871 2.149358 12.819345 4.014982 43 H 3.352576 7.361456 8.691612 7.730176 5.837375 44 H 7.104007 2.100444 2.149675 11.862843 4.965931 45 H 4.101932 8.321511 9.928285 5.627722 7.128802 46 H 2.453405 5.730425 7.871997 5.646261 4.809174 47 H 5.841966 9.704097 11.456551 3.487292 8.910255 48 H 4.845874 7.616609 9.747324 3.488952 7.208578 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904517 3.077197 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825871 4.481562 17 C 3.570613 3.639055 1.393805 3.635757 4.923977 18 C 3.676832 4.440473 5.910914 4.280966 2.220089 19 C 4.429688 4.394153 2.446938 4.845312 5.816620 20 C 4.740552 4.799803 2.435483 4.689437 6.171571 21 C 4.906255 2.534603 3.628646 6.128206 5.434297 22 C 3.915983 4.587312 6.197999 4.752699 2.437069 23 C 5.062494 5.077512 2.789383 5.183537 6.521021 24 C 4.943356 5.555352 7.045894 5.336036 3.586066 25 C 5.647308 3.482068 4.227177 6.576377 6.158369 26 C 6.168686 6.700487 8.340287 6.599759 4.727591 27 C 5.221019 5.785602 7.051761 5.389570 4.120839 28 C 7.358861 7.821060 9.440777 7.676087 5.973973 29 C 6.581538 7.050292 8.319509 6.659479 5.504701 30 C 7.539536 7.976949 9.435064 7.705170 6.302077 31 C 8.918548 9.301036 10.737493 9.016322 7.717572 32 H 1.092618 2.820457 2.629915 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148505 2.583266 34 H 2.761979 1.088466 2.830901 4.234243 3.117337 35 H 2.165059 4.180548 3.548282 1.089608 2.745075 36 H 2.173335 4.243958 2.709038 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420313 2.734867 3.778454 3.760831 39 H 3.764696 3.876369 2.128195 3.649035 4.958605 40 H 5.137197 5.075627 3.422139 5.619743 6.451418 41 H 5.626339 5.709205 3.420811 5.397534 7.033210 42 H 5.096079 2.872842 3.941520 6.406551 5.613168 43 H 4.950038 5.467481 7.200232 5.791713 3.496165 44 H 6.496048 4.465614 5.023394 7.292469 6.999138 45 H 6.352842 6.887148 8.609808 6.898001 4.855226 46 H 4.568580 5.174289 6.202520 4.638901 3.713052 47 H 8.297402 8.728782 10.425961 8.646585 6.869733 48 H 7.043973 7.472148 8.564489 6.993494 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633058 6.826975 0.000000 19 C 1.381734 2.781346 7.990100 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758080 4.310714 6.812291 4.515542 4.990890 22 C 6.652827 7.302865 1.365149 8.000024 8.562576 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907547 7.806806 1.474515 9.258149 9.173348 25 C 4.882513 4.336145 7.258635 5.549840 5.060485 26 C 9.118970 9.163338 2.508882 10.482210 10.525472 27 C 8.100486 7.582967 2.482649 9.404677 8.955331 28 C 10.311678 10.155811 3.777638 11.668601 11.532147 29 C 9.419432 8.749937 3.760813 10.707161 10.112912 30 C 10.450096 9.974537 4.269020 11.774557 11.348914 31 C 11.799223 11.195624 5.702845 13.109799 12.561110 32 H 2.730339 3.847395 4.308751 3.954216 4.807950 33 H 4.129572 4.489627 3.619947 5.458294 5.741314 34 H 2.886438 4.124122 4.769263 4.158717 5.113076 35 H 4.558238 3.852409 4.094877 5.580392 5.004147 36 H 3.371896 3.011339 5.346890 4.154564 3.853848 37 H 4.539829 4.635411 4.297725 5.500929 5.579134 38 H 4.019238 2.902832 4.940680 5.075031 4.221751 39 H 3.346577 1.082517 6.628937 3.863807 2.145902 40 H 2.150235 3.863638 8.634772 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696373 4.807722 7.076373 4.381811 5.368632 43 H 7.572334 8.342222 2.208861 8.907804 9.588275 44 H 5.767002 4.884363 7.970784 6.329744 5.514290 45 H 9.243729 9.554886 2.738303 10.607391 10.889566 46 H 7.335669 6.621388 2.669118 8.596809 7.983879 47 H 11.243931 11.186321 4.651800 12.608709 12.560762 48 H 9.755748 8.829151 4.627757 10.990569 10.160948 21 22 23 24 25 21 C 0.000000 22 C 6.877797 0.000000 23 C 5.057560 8.841449 0.000000 24 C 7.794942 2.536577 9.798865 0.000000 25 C 2.090439 7.684998 5.602174 7.940335 0.000000 26 C 8.856997 3.024694 11.097467 1.399334 9.079435 27 C 7.922861 3.767706 9.755933 1.398602 7.708923 28 C 9.882701 4.405924 12.201028 2.419729 9.891840 29 C 9.052125 4.948740 10.989673 2.419707 8.645843 30 C 9.974035 5.208875 12.155771 2.794668 9.697408 31 C 11.198676 6.619078 13.430802 4.228510 10.770602 32 H 4.946474 4.216074 4.823765 5.691126 6.037479 33 H 3.196438 3.838679 6.118601 4.634748 3.873736 34 H 2.646111 4.602979 5.098844 6.028113 4.138328 35 H 6.405435 4.860636 5.737950 4.898928 6.527631 36 H 6.158865 5.777564 4.330559 6.398322 6.582418 37 H 7.007857 4.626079 5.936660 5.362731 7.594299 38 H 3.697734 5.684354 5.121583 5.621481 3.161267 39 H 4.699161 7.294518 3.367809 7.439052 4.285026 40 H 5.021384 8.493837 2.159851 9.967291 6.293850 41 H 5.777359 9.439228 2.140006 9.853112 5.529353 42 H 1.080589 6.935176 5.160598 8.175298 3.149344 43 H 7.616473 1.079278 9.812370 2.940954 8.493892 44 H 3.134861 8.510274 6.188784 8.512309 1.080665 45 H 9.031861 2.728237 11.339628 2.159879 9.482218 46 H 7.297712 4.030394 8.850714 2.142379 6.971210 47 H 10.747639 5.066261 13.191202 3.402144 10.818995 48 H 9.357838 5.889135 11.141971 3.402306 8.718990 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140783 8.073323 7.518209 8.387592 33 H 5.729840 4.912624 6.821075 6.148374 7.004275 34 H 7.064836 6.465865 8.276920 7.770556 8.591726 35 H 6.222866 4.700761 7.165005 5.885069 7.023187 36 H 7.680228 6.374571 8.740139 7.612978 8.713967 37 H 6.504157 5.571665 7.605260 6.821195 7.746618 38 H 6.953986 5.251500 7.800878 6.323454 7.529350 39 H 8.825432 7.036147 9.710169 8.110577 9.395174 40 H 11.131887 10.222917 12.367278 11.552761 12.563527 41 H 11.230164 9.506855 12.165144 10.587594 11.875880 42 H 9.166791 8.467238 10.273043 9.652206 10.496993 43 H 2.914286 4.308198 4.247704 5.307130 5.285074 44 H 9.651562 8.130448 10.352796 8.945577 10.031736 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323026 3.266363 0.000000 34 H 9.955407 2.609241 1.777474 0.000000 35 H 8.269971 3.056907 4.252496 4.737691 0.000000 36 H 9.998121 2.499119 4.718427 4.534227 1.773728 37 H 9.061812 2.475840 4.855540 4.874939 1.772307 38 H 8.696767 4.038325 2.602121 3.469907 3.476141 39 H 10.547032 4.309728 4.531629 4.586280 3.548045 40 H 13.925687 4.478115 6.132917 4.635865 6.449552 41 H 13.025604 5.787433 6.596934 6.114252 5.568006 42 H 11.768186 4.909010 3.577176 2.545420 6.839463 43 H 6.624427 5.149969 4.681327 5.387644 5.914987 44 H 11.007226 6.968968 4.770272 5.190431 7.125859 45 H 4.580118 6.836559 5.939385 7.089109 6.680801 46 H 4.595369 5.573773 4.417156 5.955148 3.853204 47 H 2.673005 8.950171 7.712408 9.118745 8.180600 48 H 2.673250 8.046659 6.631831 8.289491 6.106303 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979967 4.813310 0.000000 39 H 3.160102 4.704806 2.417812 0.000000 40 H 4.958595 6.145963 6.051968 4.946065 0.000000 41 H 4.520977 6.285802 4.772438 2.497970 4.292602 42 H 6.427921 7.183841 4.527288 5.369723 4.667917 43 H 6.811895 5.585112 6.679994 8.355055 9.333328 44 H 7.265418 8.341871 3.684972 4.668814 7.108446 45 H 7.984111 6.705848 7.484089 9.328877 11.167665 46 H 5.550986 4.970081 4.332529 6.017785 9.468320 47 H 9.722227 8.513537 8.833321 10.767389 13.269056 48 H 7.862495 7.240356 6.401303 8.083103 11.894695 41 42 43 44 45 41 H 0.000000 42 H 6.243832 0.000000 43 H 10.483845 7.600764 0.000000 44 H 5.794008 4.164927 9.321563 0.000000 45 H 11.664742 9.218075 2.254604 10.136916 0.000000 46 H 8.489370 7.909393 4.778120 7.366563 4.288357 47 H 13.215245 11.089540 4.697718 11.287694 2.452659 48 H 10.532396 10.049549 6.327489 8.897954 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747189 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4853770959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3542 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000597 -0.000002797 -0.000001927 2 9 0.000000395 -0.000002017 -0.000000371 3 9 -0.000000258 0.000001181 0.000000325 4 8 -0.000000280 0.000001315 0.000000520 5 7 0.000000067 -0.000000890 0.000002607 6 7 0.000000198 -0.000000274 -0.000001307 7 7 -0.000000211 0.000000387 0.000003418 8 7 -0.000000009 -0.000000812 0.000004702 9 7 -0.000000350 0.000002084 -0.000000566 10 6 -0.000000018 0.000000104 0.000000211 11 6 0.000000113 -0.000000300 -0.000001408 12 6 0.000000151 -0.000001093 0.000001199 13 6 -0.000000110 0.000000369 0.000000171 14 6 -0.000000076 0.000000930 -0.000002456 15 6 0.000000216 -0.000000872 -0.000001439 16 6 0.000000148 -0.000000681 -0.000000035 17 6 -0.000000361 0.000001727 0.000000509 18 6 0.000000165 -0.000001085 -0.000001476 19 6 0.000000082 -0.000000449 -0.000000008 20 6 -0.000000362 0.000002021 0.000000561 21 6 0.000000226 -0.000001651 0.000003579 22 6 0.000000533 -0.000002374 -0.000001844 23 6 -0.000000159 0.000000928 0.000000239 24 6 0.000000096 -0.000000398 -0.000001319 25 6 -0.000000234 0.000000199 0.000004641 26 6 0.000000312 -0.000001156 -0.000001608 27 6 -0.000000152 0.000001026 -0.000000788 28 6 0.000000148 -0.000000529 -0.000001407 29 6 -0.000000298 0.000001659 -0.000000614 30 6 -0.000000139 0.000000887 -0.000000898 31 6 -0.000000282 0.000001543 -0.000000720 32 1 0.000000281 -0.000001197 -0.000001735 33 1 0.000000182 -0.000001261 0.000001273 34 1 0.000000362 -0.000002167 0.000000901 35 1 -0.000000247 0.000001787 -0.000002144 36 1 -0.000000168 0.000001362 -0.000002428 37 1 0.000000026 0.000000603 -0.000003550 38 1 -0.000000298 0.000001395 0.000001597 39 1 -0.000000514 0.000002564 0.000000726 40 1 0.000000243 -0.000001304 -0.000000239 41 1 -0.000000602 0.000003073 0.000000804 42 1 0.000000329 -0.000002623 0.000003290 43 1 0.000000678 -0.000003292 -0.000001994 44 1 -0.000000405 0.000001080 0.000005443 45 1 0.000000485 -0.000002238 -0.000001982 46 1 -0.000000267 0.000001592 -0.000000572 47 1 0.000000259 -0.000001104 -0.000001655 48 1 -0.000000493 0.000002744 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005443 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000020 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 3.46D-11 DEPred=-2.02D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-5.36011718D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 -0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94246 0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 -0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 -0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 -0.00000 0.00000 0.00000 0.00000 2.07788 A40 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 -0.00000 0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 0.00000 0.00000 0.00000 0.00000 2.13087 A43 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A46 2.07484 -0.00000 0.00000 0.00000 0.00000 2.07484 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 -0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 0.00000 0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A55 2.14383 0.00000 0.00000 0.00000 0.00000 2.14383 A56 2.21121 0.00000 0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 0.00000 0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 -0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 0.00000 0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 -0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 -0.00000 0.00000 0.00000 0.00000 2.13127 A63 2.12227 0.00000 0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 -0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10835 0.00000 0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 -0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A75 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09935 A77 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 A78 2.09070 0.00000 0.00000 -0.00000 -0.00000 2.09070 A79 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A80 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A81 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A82 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.12154 -0.00000 0.00000 0.00000 0.00000 3.12155 D3 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D4 3.13165 -0.00000 0.00000 -0.00000 -0.00000 3.13165 D5 -2.81277 -0.00000 0.00000 0.00000 0.00000 -2.81276 D6 -0.73142 0.00000 0.00000 0.00000 0.00000 -0.73142 D7 1.38944 0.00000 0.00000 0.00000 0.00000 1.38945 D8 3.11485 -0.00000 0.00000 0.00000 0.00000 3.11485 D9 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98063 0.00000 0.00000 0.00000 0.00000 -0.98063 D11 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-0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.126677D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743840 2.565068 2 9 0 -3.543917 -1.092374 1.743316 3 9 0 -7.012265 -1.094047 -1.394646 4 8 0 -0.864935 0.257816 -1.278709 5 7 0 -2.114331 2.041053 0.697257 6 7 0 1.541052 -1.028291 0.241964 7 7 0 -1.823934 2.732771 -0.429235 8 7 0 -3.466203 3.759435 0.714457 9 7 0 8.629798 0.991824 -1.645801 10 6 0 -1.554004 -0.222509 -0.148057 11 6 0 -0.891257 -1.574432 0.258635 12 6 0 -1.417101 0.803482 1.000066 13 6 0 -3.033842 -0.459030 -0.479762 14 6 0 -0.807070 -2.534105 -0.932195 15 6 0 0.474436 -1.400004 0.874073 16 6 0 -3.958615 -0.880201 0.471250 17 6 0 -3.520150 -0.263906 -1.771321 18 6 0 2.646798 -0.984818 1.067098 19 6 0 -5.295200 -1.101236 0.199455 20 6 0 -4.854833 -0.472618 -2.096978 21 6 0 -3.095970 2.667840 1.360324 22 6 0 2.403129 -1.339578 2.362630 23 6 0 -5.719289 -0.887643 -1.100507 24 6 0 3.942752 -0.568976 0.499848 25 6 0 -2.662288 3.750474 -0.374542 26 6 0 5.123744 -0.629165 1.248026 27 6 0 4.000751 -0.101173 -0.816922 28 6 0 6.329858 -0.228373 0.701852 29 6 0 5.202459 0.301260 -1.373868 30 6 0 6.374298 0.240250 -0.615008 31 6 0 7.622238 0.655975 -1.185728 32 1 0 -1.536912 -2.014341 1.022457 33 1 0 -0.359597 1.030084 1.142995 34 1 0 -1.830294 0.414708 1.928981 35 1 0 -0.148692 -2.126453 -1.698749 36 1 0 -1.794595 -2.698534 -1.367330 37 1 0 -0.410375 -3.498515 -0.607858 38 1 0 -1.055013 1.212099 -1.357865 39 1 0 -2.820810 0.053012 -2.534426 40 1 0 -5.976135 -1.427343 0.974995 41 1 0 -5.224466 -0.319201 -3.103417 42 1 0 -3.498449 2.302316 2.294173 43 1 0 3.089275 -1.380419 3.194721 44 1 0 -2.688782 4.508207 -1.144591 45 1 0 5.108289 -0.998694 2.266751 46 1 0 3.087356 -0.056689 -1.396371 47 1 0 7.239446 -0.279375 1.288851 48 1 0 5.237940 0.664096 -2.394578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417495 0.000000 3 F 8.735701 4.677205 0.000000 4 O 4.623912 4.258239 6.295287 0.000000 5 N 5.099322 3.599488 6.180183 2.940301 0.000000 6 N 2.557119 5.302364 8.708734 3.123346 4.794787 7 N 5.968012 4.723352 6.518844 2.786878 1.353436 8 N 7.173872 4.960306 6.370177 4.795899 2.186479 9 N 9.346068 12.807394 15.782524 9.530135 11.046589 10 C 3.869304 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077867 6.358526 2.391915 3.841879 12 C 3.690898 2.944492 6.375038 2.407375 1.452379 13 C 5.021832 2.367145 4.131356 2.419989 2.912265 14 C 3.907870 4.089900 6.386867 2.813937 5.029524 15 C 1.747038 4.122788 7.828882 3.029316 4.309740 16 C 5.222606 1.354674 3.584979 3.732064 3.462107 17 C 6.261441 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228466 9.968430 4.402183 5.653409 19 C 6.520807 2.334647 2.342973 4.864077 4.498856 20 C 7.398285 4.104931 2.352436 4.137920 4.651520 21 C 5.973699 3.806119 6.089254 4.213102 1.340199 22 C 1.716439 5.984313 10.140367 5.146966 5.882990 23 C 7.482402 3.586292 1.341978 4.990851 4.980455 24 C 3.982000 7.607258 11.130014 5.192370 6.598446 25 C 7.103105 5.358709 6.590318 4.030714 2.090725 26 C 4.704288 8.694149 12.429101 6.560138 7.734543 27 C 4.972034 8.028655 11.072763 4.900716 6.654029 28 C 6.077262 9.966071 13.533548 7.478238 8.743835 29 C 6.288565 9.389256 12.294177 6.068295 7.800760 30 C 6.761106 10.281467 13.475468 7.269614 8.776204 31 C 8.190989 11.675574 14.740248 8.497016 10.013234 32 H 2.769560 2.323302 6.055478 3.302971 4.109183 33 H 3.307895 3.873642 7.430313 2.591605 2.073604 34 H 3.421688 2.289600 6.338427 3.353478 2.059810 35 H 4.373710 4.944156 6.947443 2.524713 5.193524 36 H 4.778749 3.913565 5.458864 3.100343 5.179617 37 H 3.806122 4.597458 7.070039 3.842745 5.940842 38 H 5.232143 4.595929 6.388154 0.976243 2.456185 39 H 6.478036 4.487078 4.492565 2.333284 3.859429 40 H 6.916150 2.572587 2.607652 5.834665 5.198118 41 H 8.356037 5.187761 2.591623 4.761095 5.448749 42 H 5.871216 3.439393 6.122872 4.886805 2.129362 43 H 2.452216 6.796232 11.098892 6.191217 6.709792 44 H 8.040917 6.359069 7.080980 4.627118 3.131972 45 H 4.434233 8.668530 12.661862 7.058931 7.991847 46 H 4.900543 7.409727 10.152756 3.966530 5.986765 47 H 6.776525 10.823513 14.525017 8.518329 9.655440 48 H 7.110700 9.865513 12.416056 6.217339 8.093908 6 7 8 9 10 6 N 0.000000 7 N 5.091093 0.000000 8 N 6.943931 2.249248 0.000000 9 N 7.608866 10.667308 12.631063 0.000000 10 C 3.221920 2.980873 4.500702 10.364732 0.000000 11 C 2.492925 4.460387 5.940393 10.043059 1.559592 12 C 3.561008 2.435276 3.608054 10.391163 1.545828 13 C 4.666326 3.413799 4.405513 11.811229 1.534891 14 C 3.026516 5.387668 7.027880 10.099301 2.552696 15 C 1.294373 4.905197 6.494146 8.864567 2.558479 16 C 5.506436 4.292004 4.672028 12.901726 2.568707 17 C 5.500306 3.695730 4.729618 12.215312 2.549987 18 C 1.380366 6.003910 7.746037 6.860264 4.438970 19 C 6.836773 5.210043 5.218867 14.201811 3.858688 20 C 6.832771 4.716167 5.267137 13.571420 3.841396 21 C 6.034408 2.196545 1.321286 12.220452 3.606520 22 C 2.310260 6.499738 7.947671 7.763657 4.817706 23 C 7.384752 5.360205 5.474105 14.481922 4.324253 24 C 2.458788 6.709651 8.583346 5.385936 5.545642 25 C 6.394118 1.319677 1.353617 11.693480 4.130882 26 C 3.742613 7.898485 9.660834 4.826412 6.834233 27 C 2.833885 6.489106 8.544286 4.828019 5.596195 28 C 4.876887 8.748260 10.576653 3.505721 7.929543 29 C 4.217169 7.494984 9.563774 3.506777 6.886707 30 C 5.069898 8.570775 10.535066 2.591270 7.955511 31 C 6.469612 9.701316 11.670292 1.157428 9.276417 32 H 3.324954 4.972411 6.095369 10.932457 2.140340 33 H 2.942996 2.741412 4.157404 9.412124 2.159262 34 H 4.036613 3.306757 3.916436 11.069131 2.190084 35 H 2.797778 5.294352 7.174478 9.316027 2.829231 36 H 4.062768 5.511802 6.988095 11.061838 2.770417 37 H 3.260716 6.392103 7.985264 10.147177 3.500217 38 H 3.783960 1.940628 4.073976 9.691594 1.941836 39 H 5.282366 3.550591 4.970850 11.523344 2.715781 40 H 7.563377 6.043110 5.768042 15.035099 4.718910 41 H 7.580674 5.294280 5.856870 13.992286 4.713364 42 H 6.379739 3.225871 2.149358 12.819328 4.014984 43 H 3.352576 7.361455 8.691611 7.730174 5.837376 44 H 7.104001 2.100444 2.149676 11.862817 4.965931 45 H 4.101929 8.321532 9.928309 5.627722 7.128808 46 H 2.453408 5.730377 7.871947 5.646261 4.809159 47 H 5.841964 9.704108 11.456564 3.487293 8.910259 48 H 4.845875 7.616565 9.747273 3.488951 7.208566 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077197 0.000000 15 C 1.508080 2.906741 3.876380 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825871 4.481562 17 C 3.570613 3.639054 1.393805 3.635758 4.923977 18 C 3.676831 4.440472 5.910914 4.280965 2.220089 19 C 4.429688 4.394153 2.446938 4.845313 5.816621 20 C 4.740553 4.799803 2.435483 4.689438 6.171572 21 C 4.906256 2.534603 3.628649 6.128208 5.434298 22 C 3.915983 4.587313 6.198000 4.752698 2.437069 23 C 5.062494 5.077512 2.789383 5.183538 6.521021 24 C 4.943356 5.555348 7.045892 5.336037 3.586066 25 C 5.647308 3.482068 4.227180 6.576377 6.158369 26 C 6.168684 6.700494 8.340289 6.599752 4.727590 27 C 5.221020 5.785583 7.051754 5.389581 4.120840 28 C 7.358859 7.821063 9.440778 7.676083 5.973972 29 C 6.581539 7.050274 8.319502 6.659490 5.504701 30 C 7.539536 7.976941 9.435061 7.705173 6.302076 31 C 8.918548 9.301027 10.737489 9.016325 7.717571 32 H 1.092618 2.820458 2.629915 2.150230 2.108304 33 H 2.801475 1.090914 3.464447 4.148504 2.583265 34 H 2.761979 1.088466 2.830899 4.234243 3.117338 35 H 2.165059 4.180548 3.548284 1.089608 2.745074 36 H 2.173335 4.243958 2.709038 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717123 38 H 3.225623 2.420312 2.734868 3.778454 3.760831 39 H 3.764696 3.876368 2.128195 3.649036 4.958606 40 H 5.137197 5.075628 3.422139 5.619744 6.451418 41 H 5.626340 5.709204 3.420811 5.397535 7.033211 42 H 5.096081 2.872843 3.941524 6.406554 5.613170 43 H 4.950038 5.467482 7.200232 5.791713 3.496165 44 H 6.496048 4.465614 5.023396 7.292469 6.999137 45 H 6.352838 6.887165 8.609812 6.897986 4.855223 46 H 4.568583 5.174257 6.202509 4.638922 3.713053 47 H 8.297400 8.728791 10.425964 8.646576 6.869732 48 H 7.043976 7.472122 8.564479 6.993511 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633058 6.826975 0.000000 19 C 1.381734 2.781346 7.990099 0.000000 20 C 2.750478 1.389601 8.157707 2.421299 0.000000 21 C 3.758085 4.310715 6.812288 4.515546 4.990893 22 C 6.652828 7.302866 1.365149 8.000025 8.562577 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907546 7.806804 1.474515 9.258148 9.173347 25 C 4.882517 4.336147 7.258630 5.549845 5.060488 26 C 9.118972 9.163339 2.508882 10.482212 10.525472 27 C 8.100480 7.582962 2.482649 9.404672 8.955327 28 C 10.311679 10.155811 3.777637 11.668602 11.532147 29 C 9.419426 8.749931 3.760813 10.707156 10.112907 30 C 10.450093 9.974534 4.269020 11.774554 11.348911 31 C 11.799219 11.195620 5.702844 13.109795 12.561107 32 H 2.730339 3.847396 4.308751 3.954216 4.807950 33 H 4.129571 4.489627 3.619945 5.458294 5.741314 34 H 2.886437 4.124120 4.769263 4.158716 5.113074 35 H 4.558240 3.852412 4.094875 5.580394 5.004150 36 H 3.371897 3.011339 5.346890 4.154565 3.853848 37 H 4.539829 4.635411 4.297726 5.500929 5.579134 38 H 4.019239 2.902833 4.940677 5.075032 4.221752 39 H 3.346577 1.082517 6.628936 3.863807 2.145902 40 H 2.150235 3.863638 8.634771 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696378 4.807724 7.076371 4.381817 5.368635 43 H 7.572335 8.342222 2.208861 8.907804 9.588276 44 H 5.767006 4.884365 7.970778 6.329749 5.514293 45 H 9.243733 9.554889 2.738302 10.607394 10.889567 46 H 7.335659 6.621379 2.669118 8.596801 7.983872 47 H 11.243933 11.186323 4.651800 12.608711 12.560763 48 H 9.755739 8.829143 4.627757 10.990561 10.160942 21 22 23 24 25 21 C 0.000000 22 C 6.877797 0.000000 23 C 5.057564 8.841450 0.000000 24 C 7.794934 2.536577 9.798864 0.000000 25 C 2.090439 7.684997 5.602179 7.940326 0.000000 26 C 8.857006 3.024695 11.097468 1.399334 9.079442 27 C 7.922833 3.767704 9.755928 1.398602 7.708890 28 C 9.882705 4.405924 12.201028 2.419729 9.891842 29 C 9.052095 4.948738 10.989668 2.419707 8.645807 30 C 9.974021 5.208874 12.155768 2.794667 9.697391 31 C 11.198659 6.619077 13.430799 4.228509 10.770582 32 H 4.946477 4.216075 4.823765 5.691126 6.037480 33 H 3.196438 3.838679 6.118601 4.634743 3.873736 34 H 2.646112 4.602982 5.098843 6.028111 4.138329 35 H 6.405436 4.860634 5.737952 4.898927 6.527631 36 H 6.158866 5.777564 4.330559 6.398322 6.582417 37 H 7.007859 4.626079 5.936659 5.362735 7.594299 38 H 3.697734 5.684354 5.121584 5.621475 3.161266 39 H 4.699161 7.294518 3.367809 7.439050 4.285026 40 H 5.021390 8.493838 2.159851 9.967290 6.293855 41 H 5.777361 9.439229 2.140006 9.853111 5.529356 42 H 1.080589 6.935178 5.160602 8.175292 3.149344 43 H 7.616473 1.079278 9.812370 2.940953 8.493891 44 H 3.134861 8.510272 6.188789 8.512298 1.080665 45 H 9.031884 2.728239 11.339630 2.159879 9.482241 46 H 7.297667 4.030392 8.850707 2.142379 6.971158 47 H 10.747651 5.066261 13.191204 3.402144 10.819007 48 H 9.357795 5.889133 11.141965 3.402305 8.718938 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140784 8.073322 7.518211 8.387592 33 H 5.729849 4.912601 6.821079 6.148353 7.004266 34 H 7.064844 6.465849 8.276925 7.770540 8.591720 35 H 6.222857 4.700772 7.164998 5.885079 7.023188 36 H 7.680221 6.374580 8.740134 7.612987 8.713969 37 H 6.504149 5.571685 7.605255 6.821214 7.746625 38 H 6.953989 5.251481 7.800878 6.323435 7.529341 39 H 8.825432 7.036141 9.710169 8.110571 9.395170 40 H 11.131889 10.222912 12.367279 11.552756 12.563525 41 H 11.230165 9.506851 12.165143 10.587591 11.875878 42 H 9.166800 8.467212 10.273047 9.652178 10.496980 43 H 2.914288 4.308195 4.247704 5.307127 5.285072 44 H 9.651568 8.130412 10.352797 8.945538 10.031716 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323016 3.266362 0.000000 34 H 9.955400 2.609241 1.777474 0.000000 35 H 8.269973 3.056907 4.252495 4.737691 0.000000 36 H 9.998123 2.499120 4.718426 4.534227 1.773728 37 H 9.061821 2.475840 4.855540 4.874940 1.772307 38 H 8.696757 4.038326 2.602121 3.469906 3.476140 39 H 10.547028 4.309728 4.531629 4.586278 3.548047 40 H 13.925684 4.478116 6.132917 4.635864 6.449554 41 H 13.025602 5.787434 6.596934 6.114250 5.568010 42 H 11.768171 4.909014 3.577175 2.545421 6.839466 43 H 6.624424 5.149970 4.681326 5.387647 5.914985 44 H 11.007203 6.968969 4.770272 5.190432 7.125859 45 H 4.580119 6.836556 5.939405 7.089127 6.680784 46 H 4.595369 5.573776 4.417119 5.955121 3.853228 47 H 2.673005 8.950169 7.712419 9.118756 8.180590 48 H 2.673250 8.046661 6.631801 8.289469 6.106320 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979965 4.813310 0.000000 39 H 3.160101 4.704806 2.417813 0.000000 40 H 4.958596 6.145962 6.051969 4.946065 0.000000 41 H 4.520977 6.285803 4.772439 2.497971 4.292602 42 H 6.427925 7.183844 4.527288 5.369723 4.667924 43 H 6.811896 5.585113 6.679993 8.355055 9.333329 44 H 7.265418 8.341871 3.684971 4.668815 7.108452 45 H 7.984097 6.705828 7.484099 9.328879 11.167668 46 H 5.551003 4.970115 4.332497 6.017776 9.468312 47 H 9.722219 8.513527 8.833326 10.767390 13.269059 48 H 7.862510 7.240384 6.401276 8.083095 11.894688 41 42 43 44 45 41 H 0.000000 42 H 6.243834 0.000000 43 H 10.483845 7.600765 0.000000 44 H 5.794011 4.164927 9.321560 0.000000 45 H 11.664743 9.218099 2.254609 10.136938 0.000000 46 H 8.489364 7.909352 4.778116 7.366508 4.288357 47 H 13.215246 11.089554 4.697719 11.287706 2.452660 48 H 10.532391 10.049510 6.327485 8.897897 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747187 0.0627368 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4854957540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2860 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1640 1445. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000598 -0.000002648 -0.000001919 2 9 0.000000420 -0.000002025 -0.000000354 3 9 -0.000000252 0.000001184 0.000000297 4 8 -0.000000314 0.000001337 0.000000583 5 7 -0.000000184 -0.000000711 0.000002813 6 7 -0.000000165 -0.000000338 -0.000001327 7 7 0.000000062 0.000000356 0.000003267 8 7 0.000000024 -0.000001149 0.000004977 9 7 -0.000000327 0.000002074 -0.000000552 10 6 0.000000011 -0.000000036 0.000000099 11 6 0.000000156 -0.000000311 -0.000001405 12 6 0.000000220 -0.000001290 0.000001189 13 6 -0.000000022 0.000000371 0.000000390 14 6 -0.000000106 0.000001006 -0.000002378 15 6 0.000000187 -0.000000880 -0.000001619 16 6 0.000000208 -0.000000653 -0.000000159 17 6 -0.000000294 0.000001735 0.000000515 18 6 0.000000457 -0.000000870 -0.000001421 19 6 -0.000000042 -0.000000446 -0.000000168 20 6 -0.000000441 0.000002013 0.000000511 21 6 0.000000083 -0.000001367 0.000003479 22 6 0.000000472 -0.000002582 -0.000001760 23 6 -0.000000146 0.000000883 0.000000489 24 6 0.000000136 -0.000000404 -0.000001295 25 6 -0.000000321 0.000000246 0.000004635 26 6 0.000000220 -0.000001118 -0.000001599 27 6 -0.000000134 0.000000951 -0.000000742 28 6 0.000000174 -0.000000379 -0.000001633 29 6 -0.000000075 0.000001621 -0.000000600 30 6 -0.000000078 0.000000882 -0.000000868 31 6 -0.000000454 0.000001502 -0.000000694 32 1 0.000000269 -0.000001193 -0.000001750 33 1 0.000000204 -0.000001232 0.000001266 34 1 0.000000366 -0.000002126 0.000000905 35 1 -0.000000264 0.000001758 -0.000002139 36 1 -0.000000164 0.000001343 -0.000002439 37 1 0.000000040 0.000000598 -0.000003577 38 1 -0.000000313 0.000001382 0.000001563 39 1 -0.000000505 0.000002586 0.000000674 40 1 0.000000282 -0.000001293 -0.000000251 41 1 -0.000000588 0.000003086 0.000000785 42 1 0.000000415 -0.000002606 0.000003143 43 1 0.000000709 -0.000003320 -0.000001962 44 1 -0.000000403 0.000001089 0.000005428 45 1 0.000000475 -0.000002185 -0.000001936 46 1 -0.000000322 0.000001545 -0.000000625 47 1 0.000000233 -0.000001059 -0.000001617 48 1 -0.000000503 0.000002673 -0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005428 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000081 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 5.91D-12 DEPred=-3.13D-12 R=-1.89D+00 Trust test=-1.89D+00 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.60045372D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13442 0.86558 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 0.00000 -0.00000 0.00000 -0.00000 1.84483 R7 2.55762 0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 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2.04566 R32 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 0.00000 -0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 -0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 -0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 -0.00000 0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.145678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743836 2.565066 2 9 0 -3.543916 -1.092379 1.743313 3 9 0 -7.012264 -1.094047 -1.394650 4 8 0 -0.864935 0.257824 -1.278707 5 7 0 -2.114336 2.041052 0.697265 6 7 0 1.541053 -1.028290 0.241962 7 7 0 -1.823939 2.732775 -0.429224 8 7 0 -3.466213 3.759431 0.714469 9 7 0 8.629804 0.991809 -1.645805 10 6 0 -1.554004 -0.222506 -0.148056 11 6 0 -0.891256 -1.574430 0.258631 12 6 0 -1.417103 0.803482 1.000069 13 6 0 -3.033842 -0.459028 -0.479763 14 6 0 -0.807068 -2.534099 -0.932201 15 6 0 0.474437 -1.400002 0.874070 16 6 0 -3.958614 -0.880203 0.471248 17 6 0 -3.520150 -0.263900 -1.771321 18 6 0 2.646799 -0.984817 1.067096 19 6 0 -5.295199 -1.101238 0.199452 20 6 0 -4.854832 -0.472612 -2.096979 21 6 0 -3.095977 2.667834 1.360332 22 6 0 2.403128 -1.339576 2.362629 23 6 0 -5.719288 -0.887642 -1.100510 24 6 0 3.942754 -0.568977 0.499847 25 6 0 -2.662296 3.750475 -0.374529 26 6 0 5.123742 -0.629140 1.248034 27 6 0 4.000758 -0.101201 -0.816933 28 6 0 6.329856 -0.228352 0.701859 29 6 0 5.202467 0.301229 -1.373879 30 6 0 6.374302 0.240242 -0.615011 31 6 0 7.622243 0.655964 -1.185732 32 1 0 -1.536910 -2.014341 1.022452 33 1 0 -0.359599 1.030085 1.143000 34 1 0 -1.830296 0.414704 1.928984 35 1 0 -0.148693 -2.126444 -1.698755 36 1 0 -1.794594 -2.698529 -1.367335 37 1 0 -0.410370 -3.498509 -0.607867 38 1 0 -1.055015 1.212107 -1.357860 39 1 0 -2.820810 0.053022 -2.534425 40 1 0 -5.976133 -1.427350 0.974991 41 1 0 -5.224465 -0.319193 -3.103418 42 1 0 -3.498457 2.302305 2.294180 43 1 0 3.089274 -1.380418 3.194720 44 1 0 -2.688791 4.508210 -1.144576 45 1 0 5.108282 -0.998646 2.266768 46 1 0 3.087367 -0.056735 -1.396388 47 1 0 7.239441 -0.279335 1.288866 48 1 0 5.237952 0.664043 -2.394597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417492 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623910 4.258238 6.295288 0.000000 5 N 5.099318 3.599488 6.180182 2.940301 0.000000 6 N 2.557119 5.302365 8.708734 3.123348 4.794792 7 N 5.968007 4.723351 6.518844 2.786879 1.353436 8 N 7.173867 4.960304 6.370172 4.795899 2.186479 9 N 9.346069 12.807397 15.782527 9.530140 11.046602 10 C 3.869301 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077866 6.358525 2.391915 3.841879 12 C 3.690894 2.944492 6.375038 2.407375 1.452379 13 C 5.021830 2.367145 4.131357 2.419989 2.912265 14 C 3.907872 4.089898 6.386866 2.813938 5.029524 15 C 1.747039 4.122787 7.828881 3.029316 4.309740 16 C 5.222604 1.354674 3.584980 3.732063 3.462106 17 C 6.261439 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228466 9.968431 4.402184 5.653411 19 C 6.520805 2.334647 2.342973 4.864077 4.498856 20 C 7.398283 4.104930 2.352436 4.137920 4.651519 21 C 5.973694 3.806117 6.089251 4.213101 1.340199 22 C 1.716439 5.984312 10.140366 5.146965 5.882989 23 C 7.482401 3.586292 1.341979 4.990851 4.980454 24 C 3.982000 7.607259 11.130015 5.192372 6.598451 25 C 7.103101 5.358707 6.590315 4.030714 2.090724 26 C 4.704289 8.694147 12.429101 6.560136 7.734536 27 C 4.972035 8.028661 11.072766 4.900725 6.654052 28 C 6.077263 9.966070 13.533548 7.478237 8.743831 29 C 6.288566 9.389262 12.294180 6.068304 7.800783 30 C 6.761107 10.281469 13.475470 7.269618 8.776215 31 C 8.190990 11.675578 14.740250 8.497020 10.013246 32 H 2.769560 2.323301 6.055479 3.302971 4.109183 33 H 3.307891 3.873642 7.430313 2.591605 2.073604 34 H 3.421683 2.289600 6.338427 3.353478 2.059810 35 H 4.373713 4.944154 6.947441 2.524713 5.193523 36 H 4.778750 3.913563 5.458864 3.100346 5.179618 37 H 3.806125 4.597457 7.070040 3.842745 5.940842 38 H 5.232141 4.595928 6.388154 0.976243 2.456185 39 H 6.478035 4.487078 4.492565 2.333285 3.859428 40 H 6.916148 2.572587 2.607653 5.834664 5.198117 41 H 8.356036 5.187761 2.591623 4.761094 5.448748 42 H 5.871211 3.439390 6.122867 4.886804 2.129362 43 H 2.452216 6.796231 11.098891 6.191216 6.709791 44 H 8.040912 6.359068 7.080977 4.627118 3.131971 45 H 4.434233 8.668525 12.661860 7.058926 7.991828 46 H 4.900543 7.409737 10.152761 3.966546 5.986803 47 H 6.776526 10.823509 14.525016 8.518326 9.655430 48 H 7.110700 9.865522 12.416060 6.217351 8.093942 6 7 8 9 10 6 N 0.000000 7 N 5.091098 0.000000 8 N 6.943936 2.249248 0.000000 9 N 7.608866 10.667323 12.631083 0.000000 10 C 3.221922 2.980874 4.500701 10.364736 0.000000 11 C 2.492925 4.460388 5.940392 10.043059 1.559592 12 C 3.561012 2.435276 3.608054 10.391173 1.545828 13 C 4.666327 3.413799 4.405511 11.811233 1.534891 14 C 3.026515 5.387669 7.027879 10.099298 2.552696 15 C 1.294373 4.905197 6.494146 8.864567 2.558479 16 C 5.506437 4.292004 4.672025 12.901729 2.568706 17 C 5.500307 3.695730 4.729614 12.215316 2.549987 18 C 1.380366 6.003912 7.746040 6.860265 4.438971 19 C 6.836774 5.210043 5.218864 14.201815 3.858688 20 C 6.832772 4.716167 5.267133 13.571422 3.841395 21 C 6.034412 2.196545 1.321286 12.220469 3.606519 22 C 2.310259 6.499737 7.947670 7.763658 4.817705 23 C 7.384753 5.360204 5.474100 14.481924 4.324253 24 C 2.458788 6.709656 8.583354 5.385936 5.545645 25 C 6.394122 1.319677 1.353617 11.693499 4.130881 26 C 3.742614 7.898477 9.660826 4.826412 6.834231 27 C 2.833884 6.489132 8.544315 4.828019 5.596204 28 C 4.876888 8.748257 10.576650 3.505721 7.929542 29 C 4.217169 7.495010 9.563805 3.506777 6.886715 30 C 5.069898 8.570787 10.535081 2.591270 7.955515 31 C 6.469612 9.701330 11.670309 1.157428 9.276421 32 H 3.324954 4.972410 6.095367 10.932457 2.140340 33 H 2.943001 2.741411 4.157405 9.412134 2.159262 34 H 4.036616 3.306757 3.916435 11.069140 2.190084 35 H 2.797779 5.294353 7.174476 9.316024 2.829231 36 H 4.062767 5.511804 6.988094 11.061836 2.770418 37 H 3.260712 6.392104 7.985263 10.147168 3.500217 38 H 3.783963 1.940629 4.073976 9.691603 1.941837 39 H 5.282368 3.550591 4.970847 11.523347 2.715781 40 H 7.563377 6.043110 5.768038 15.035102 4.718910 41 H 7.580674 5.294280 5.856866 13.992289 4.713363 42 H 6.379743 3.225871 2.149358 12.819344 4.014982 43 H 3.352576 7.361453 8.691611 7.730176 5.837375 44 H 7.104006 2.100444 2.149675 11.862837 4.965931 45 H 4.101931 8.321512 9.928287 5.627722 7.128803 46 H 2.453405 5.730419 7.871991 5.646261 4.809172 47 H 5.841966 9.704097 11.456552 3.487292 8.910255 48 H 4.845874 7.616603 9.747318 3.488951 7.208577 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077197 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391766 3.825870 4.481562 17 C 3.570613 3.639054 1.393805 3.635758 4.923977 18 C 3.676832 4.440474 5.910914 4.280965 2.220089 19 C 4.429688 4.394152 2.446938 4.845312 5.816620 20 C 4.740553 4.799803 2.435483 4.689438 6.171572 21 C 4.906255 2.534603 3.628647 6.128207 5.434298 22 C 3.915983 4.587312 6.197999 4.752699 2.437069 23 C 5.062494 5.077512 2.789383 5.183537 6.521021 24 C 4.943356 5.555352 7.045894 5.336036 3.586066 25 C 5.647308 3.482068 4.227178 6.576377 6.158369 26 C 6.168686 6.700489 8.340287 6.599758 4.727591 27 C 5.221019 5.785600 7.051760 5.389571 4.120839 28 C 7.358860 7.821061 9.440777 7.676087 5.973973 29 C 6.581538 7.050291 8.319508 6.659480 5.504701 30 C 7.539536 7.976949 9.435064 7.705170 6.302076 31 C 8.918548 9.301036 10.737492 9.016322 7.717571 32 H 1.092618 2.820458 2.629915 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148505 2.583266 34 H 2.761979 1.088466 2.830900 4.234243 3.117338 35 H 2.165059 4.180548 3.548282 1.089608 2.745075 36 H 2.173335 4.243958 2.709038 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778455 3.760831 39 H 3.764697 3.876368 2.128195 3.649037 4.958606 40 H 5.137196 5.075627 3.422139 5.619743 6.451418 41 H 5.626340 5.709204 3.420811 5.397535 7.033210 42 H 5.096080 2.872843 3.941520 6.406552 5.613169 43 H 4.950038 5.467481 7.200231 5.791713 3.496165 44 H 6.496048 4.465614 5.023394 7.292469 6.999137 45 H 6.352841 6.887151 8.609808 6.897999 4.855226 46 H 4.568580 5.174286 6.202519 4.638903 3.713052 47 H 8.297402 8.728783 10.425962 8.646584 6.869733 48 H 7.043974 7.472146 8.564488 6.993495 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633058 6.826975 0.000000 19 C 1.381734 2.781346 7.990100 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758082 4.310713 6.812292 4.515543 4.990889 22 C 6.652827 7.302865 1.365149 8.000024 8.562576 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907547 7.806806 1.474515 9.258149 9.173348 25 C 4.882515 4.336144 7.258634 5.549843 5.060485 26 C 9.118970 9.163338 2.508882 10.482210 10.525472 27 C 8.100485 7.582967 2.482649 9.404676 8.955331 28 C 10.311678 10.155811 3.777638 11.668601 11.532147 29 C 9.419431 8.749936 3.760813 10.707160 10.112911 30 C 10.450096 9.974537 4.269020 11.774556 11.348914 31 C 11.799222 11.195623 5.702845 13.109798 12.561109 32 H 2.730338 3.847396 4.308751 3.954216 4.807950 33 H 4.129571 4.489627 3.619947 5.458294 5.741314 34 H 2.886437 4.124121 4.769265 4.158716 5.113074 35 H 4.558238 3.852410 4.094877 5.580391 5.004148 36 H 3.371896 3.011340 5.346890 4.154564 3.853849 37 H 4.539829 4.635412 4.297724 5.500929 5.579135 38 H 4.019239 2.902833 4.940679 5.075032 4.221752 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634772 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696374 4.807721 7.076374 4.381812 5.368631 43 H 7.572334 8.342222 2.208861 8.907803 9.588275 44 H 5.767004 4.884363 7.970782 6.329747 5.514290 45 H 9.243729 9.554886 2.738303 10.607391 10.889566 46 H 7.335667 6.621387 2.669118 8.596808 7.983878 47 H 11.243931 11.186321 4.651800 12.608710 12.560762 48 H 9.755746 8.829150 4.627757 10.990568 10.160947 21 22 23 24 25 21 C 0.000000 22 C 6.877796 0.000000 23 C 5.057560 8.841449 0.000000 24 C 7.794941 2.536577 9.798865 0.000000 25 C 2.090439 7.684996 5.602176 7.940333 0.000000 26 C 8.856999 3.024695 11.097468 1.399334 9.079434 27 C 7.922858 3.767705 9.755932 1.398602 7.708918 28 C 9.882702 4.405924 12.201028 2.419729 9.891839 29 C 9.052121 4.948740 10.989672 2.419707 8.645837 30 C 9.974034 5.208875 12.155770 2.794668 9.697405 31 C 11.198674 6.619078 13.430802 4.228510 10.770598 32 H 4.946475 4.216074 4.823765 5.691126 6.037479 33 H 3.196438 3.838678 6.118601 4.634748 3.873736 34 H 2.646112 4.602980 5.098843 6.028115 4.138328 35 H 6.405435 4.860636 5.737950 4.898928 6.527630 36 H 6.158865 5.777564 4.330559 6.398322 6.582418 37 H 7.007858 4.626079 5.936660 5.362731 7.594299 38 H 3.697734 5.684353 5.121584 5.621479 3.161266 39 H 4.699159 7.294518 3.367809 7.439052 4.285024 40 H 5.021386 8.493837 2.159851 9.967291 6.293853 41 H 5.777358 9.439228 2.140006 9.853112 5.529353 42 H 1.080589 6.935177 5.160598 8.175299 3.149344 43 H 7.616472 1.079278 9.812369 2.940954 8.493890 44 H 3.134861 8.510272 6.188786 8.512306 1.080665 45 H 9.031864 2.728238 11.339628 2.159879 9.482219 46 H 7.297707 4.030393 8.850713 2.142379 6.971203 47 H 10.747640 5.066261 13.191202 3.402144 10.818995 48 H 9.357833 5.889135 11.141970 3.402306 8.718983 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140783 8.073323 7.518209 8.387592 33 H 5.729842 4.912622 6.821076 6.148373 7.004275 34 H 7.064838 6.465865 8.276922 7.770555 8.591726 35 H 6.222865 4.700762 7.165004 5.885070 7.023187 36 H 7.680227 6.374571 8.740138 7.612979 8.713967 37 H 6.504156 5.571666 7.605258 6.821196 7.746618 38 H 6.953985 5.251497 7.800877 6.323451 7.529348 39 H 8.825432 7.036146 9.710169 8.110576 9.395173 40 H 11.131887 10.222916 12.367278 11.552760 12.563527 41 H 11.230164 9.506854 12.165144 10.587594 11.875880 42 H 9.166793 8.467236 10.273044 9.652204 10.496992 43 H 2.914287 4.308197 4.247704 5.307129 5.285074 44 H 9.651561 8.130442 10.352794 8.945570 10.031731 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323026 3.266362 0.000000 34 H 9.955408 2.609241 1.777474 0.000000 35 H 8.269971 3.056907 4.252496 4.737691 0.000000 36 H 9.998121 2.499119 4.718427 4.534227 1.773728 37 H 9.061812 2.475840 4.855540 4.874940 1.772307 38 H 8.696765 4.038326 2.602121 3.469907 3.476140 39 H 10.547031 4.309729 4.531629 4.586279 3.548046 40 H 13.925687 4.478115 6.132917 4.635864 6.449551 41 H 13.025604 5.787434 6.596934 6.114251 5.568007 42 H 11.768185 4.909011 3.577176 2.545421 6.839464 43 H 6.624426 5.149969 4.681325 5.387645 5.914988 44 H 11.007221 6.968968 4.770272 5.190431 7.125858 45 H 4.580118 6.836559 5.939388 7.089113 6.680800 46 H 4.595369 5.573773 4.417154 5.955146 3.853206 47 H 2.673005 8.950171 7.712410 9.118748 8.180599 48 H 2.673250 8.046659 6.631829 8.289490 6.106304 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979968 4.813310 0.000000 39 H 3.160104 4.704807 2.417812 0.000000 40 H 4.958594 6.145962 6.051969 4.946065 0.000000 41 H 4.520978 6.285804 4.772439 2.497970 4.292602 42 H 6.427922 7.183842 4.527287 5.369721 4.667919 43 H 6.811896 5.585113 6.679992 8.355055 9.333328 44 H 7.265419 8.341871 3.684971 4.668813 7.108449 45 H 7.984109 6.705846 7.484089 9.328878 11.167665 46 H 5.550987 4.970084 4.332525 6.017784 9.468319 47 H 9.722226 8.513536 8.833320 10.767389 13.269056 48 H 7.862497 7.240358 6.401299 8.083102 11.894694 41 42 43 44 45 41 H 0.000000 42 H 6.243830 0.000000 43 H 10.483845 7.600764 0.000000 44 H 5.794008 4.164927 9.321559 0.000000 45 H 11.664743 9.218079 2.254605 10.136917 0.000000 46 H 8.489369 7.909389 4.778119 7.366555 4.288357 47 H 13.215245 11.089543 4.697718 11.287693 2.452659 48 H 10.532395 10.049546 6.327489 8.897945 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747189 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4853934971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2282 1877. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3551 3009. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000562 -0.000002660 -0.000001917 2 9 0.000000383 -0.000002018 -0.000000376 3 9 -0.000000225 0.000001180 0.000000328 4 8 -0.000000283 0.000001292 0.000000533 5 7 0.000000078 -0.000000851 0.000002666 6 7 0.000000131 -0.000000172 -0.000001307 7 7 -0.000000212 0.000000340 0.000003403 8 7 -0.000000023 -0.000000871 0.000004760 9 7 -0.000000335 0.000002092 -0.000000579 10 6 -0.000000008 0.000000083 0.000000185 11 6 0.000000117 -0.000000342 -0.000001420 12 6 0.000000148 -0.000001105 0.000001226 13 6 -0.000000061 0.000000376 0.000000163 14 6 -0.000000080 0.000000934 -0.000002461 15 6 0.000000208 -0.000001005 -0.000001460 16 6 0.000000111 -0.000000700 -0.000000017 17 6 -0.000000330 0.000001724 0.000000523 18 6 0.000000213 -0.000001042 -0.000001503 19 6 0.000000100 -0.000000446 -0.000000010 20 6 -0.000000409 0.000002013 0.000000568 21 6 0.000000205 -0.000001646 0.000003550 22 6 0.000000546 -0.000002482 -0.000001806 23 6 -0.000000185 0.000000937 0.000000242 24 6 0.000000125 -0.000000390 -0.000001298 25 6 -0.000000234 0.000000269 0.000004641 26 6 0.000000285 -0.000001151 -0.000001595 27 6 -0.000000155 0.000001016 -0.000000805 28 6 0.000000157 -0.000000508 -0.000001435 29 6 -0.000000244 0.000001657 -0.000000598 30 6 -0.000000104 0.000000906 -0.000000944 31 6 -0.000000355 0.000001513 -0.000000672 32 1 0.000000287 -0.000001174 -0.000001750 33 1 0.000000184 -0.000001255 0.000001270 34 1 0.000000369 -0.000002160 0.000000898 35 1 -0.000000253 0.000001784 -0.000002140 36 1 -0.000000162 0.000001363 -0.000002427 37 1 0.000000018 0.000000612 -0.000003549 38 1 -0.000000314 0.000001380 0.000001603 39 1 -0.000000501 0.000002565 0.000000713 40 1 0.000000246 -0.000001301 -0.000000245 41 1 -0.000000605 0.000003075 0.000000793 42 1 0.000000357 -0.000002605 0.000003247 43 1 0.000000692 -0.000003306 -0.000001991 44 1 -0.000000406 0.000001097 0.000005423 45 1 0.000000485 -0.000002244 -0.000001981 46 1 -0.000000281 0.000001596 -0.000000576 47 1 0.000000261 -0.000001111 -0.000001644 48 1 -0.000000506 0.000002744 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005423 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000013 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -2.50D-11 DEPred=-3.15D-11 R= 7.95D-01 Trust test= 7.95D-01 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-3.92182543D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88714 0.11286 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 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0.00000 0.00000 0.00000 3.14100 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 -0.00000 0.00000 -0.00000 0.00000 -3.13575 D102 0.01326 0.00000 0.00000 -0.00000 0.00000 0.01326 D103 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00514 D104 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D105 3.13683 -0.00000 -0.00000 0.00000 -0.00000 3.13683 D106 -0.00300 0.00000 -0.00000 0.00000 -0.00000 -0.00300 D107 -0.00407 -0.00000 -0.00000 0.00000 -0.00000 -0.00407 D108 3.13929 0.00000 -0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13150 -0.00000 -0.00000 -0.00000 -0.00000 3.13150 D112 -0.00647 -0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D113 0.00066 0.00000 0.00000 -0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 -0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 0.00000 -0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 -0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.972617D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743834 2.565067 2 9 0 -3.543917 -1.092379 1.743313 3 9 0 -7.012263 -1.094047 -1.394650 4 8 0 -0.864935 0.257824 -1.278707 5 7 0 -2.114336 2.041052 0.697264 6 7 0 1.541053 -1.028289 0.241962 7 7 0 -1.823939 2.732775 -0.429225 8 7 0 -3.466213 3.759431 0.714468 9 7 0 8.629804 0.991809 -1.645805 10 6 0 -1.554004 -0.222506 -0.148056 11 6 0 -0.891256 -1.574430 0.258632 12 6 0 -1.417104 0.803482 1.000069 13 6 0 -3.033842 -0.459028 -0.479763 14 6 0 -0.807068 -2.534099 -0.932201 15 6 0 0.474437 -1.400002 0.874071 16 6 0 -3.958614 -0.880203 0.471248 17 6 0 -3.520150 -0.263901 -1.771321 18 6 0 2.646799 -0.984816 1.067097 19 6 0 -5.295199 -1.101239 0.199452 20 6 0 -4.854832 -0.472613 -2.096979 21 6 0 -3.095977 2.667834 1.360332 22 6 0 2.403128 -1.339575 2.362629 23 6 0 -5.719288 -0.887642 -1.100510 24 6 0 3.942754 -0.568976 0.499847 25 6 0 -2.662296 3.750475 -0.374530 26 6 0 5.123742 -0.629143 1.248033 27 6 0 4.000758 -0.101198 -0.816932 28 6 0 6.329856 -0.228355 0.701857 29 6 0 5.202466 0.301232 -1.373878 30 6 0 6.374301 0.240242 -0.615011 31 6 0 7.622243 0.655964 -1.185732 32 1 0 -1.536910 -2.014341 1.022453 33 1 0 -0.359599 1.030085 1.143000 34 1 0 -1.830296 0.414705 1.928984 35 1 0 -0.148692 -2.126444 -1.698754 36 1 0 -1.794593 -2.698530 -1.367334 37 1 0 -0.410370 -3.498509 -0.607866 38 1 0 -1.055015 1.212107 -1.357860 39 1 0 -2.820810 0.053021 -2.534425 40 1 0 -5.976134 -1.427350 0.974990 41 1 0 -5.224465 -0.319194 -3.103418 42 1 0 -3.498457 2.302306 2.294179 43 1 0 3.089274 -1.380417 3.194721 44 1 0 -2.688790 4.508210 -1.144577 45 1 0 5.108283 -0.998651 2.266766 46 1 0 3.087366 -0.056730 -1.396386 47 1 0 7.239442 -0.279341 1.288864 48 1 0 5.237951 0.664048 -2.394595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417493 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623910 4.258238 6.295287 0.000000 5 N 5.099317 3.599488 6.180182 2.940301 0.000000 6 N 2.557119 5.302365 8.708734 3.123348 4.794791 7 N 5.968006 4.723352 6.518844 2.786879 1.353436 8 N 7.173867 4.960305 6.370173 4.795899 2.186479 9 N 9.346069 12.807397 15.782527 9.530140 11.046602 10 C 3.869301 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358525 2.391915 3.841879 12 C 3.690893 2.944492 6.375038 2.407375 1.452379 13 C 5.021830 2.367145 4.131357 2.419988 2.912265 14 C 3.907872 4.089898 6.386866 2.813938 5.029524 15 C 1.747038 4.122788 7.828881 3.029316 4.309740 16 C 5.222604 1.354674 3.584979 3.732063 3.462106 17 C 6.261439 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228467 9.968431 4.402184 5.653411 19 C 6.520805 2.334647 2.342973 4.864077 4.498856 20 C 7.398283 4.104930 2.352436 4.137920 4.651519 21 C 5.973693 3.806117 6.089251 4.213101 1.340199 22 C 1.716439 5.984313 10.140366 5.146965 5.882989 23 C 7.482401 3.586292 1.341979 4.990851 4.980454 24 C 3.982000 7.607259 11.130015 5.192372 6.598451 25 C 7.103100 5.358708 6.590316 4.030714 2.090724 26 C 4.704289 8.694147 12.429101 6.560136 7.734537 27 C 4.972035 8.028661 11.072766 4.900724 6.654051 28 C 6.077263 9.966070 13.533548 7.478237 8.743833 29 C 6.288566 9.389262 12.294180 6.068303 7.800782 30 C 6.761107 10.281470 13.475470 7.269618 8.776215 31 C 8.190990 11.675578 14.740249 8.497020 10.013246 32 H 2.769560 2.323301 6.055479 3.302971 4.109183 33 H 3.307890 3.873642 7.430313 2.591605 2.073604 34 H 3.421682 2.289600 6.338427 3.353478 2.059810 35 H 4.373713 4.944155 6.947441 2.524713 5.193523 36 H 4.778751 3.913563 5.458863 3.100346 5.179618 37 H 3.806126 4.597458 7.070039 3.842745 5.940842 38 H 5.232140 4.595928 6.388154 0.976243 2.456185 39 H 6.478035 4.487078 4.492565 2.333284 3.859428 40 H 6.916148 2.572587 2.607652 5.834664 5.198118 41 H 8.356036 5.187761 2.591623 4.761094 5.448748 42 H 5.871210 3.439390 6.122868 4.886804 2.129362 43 H 2.452216 6.796232 11.098891 6.191216 6.709791 44 H 8.040911 6.359069 7.080978 4.627118 3.131971 45 H 4.434233 8.668526 12.661861 7.058927 7.991831 46 H 4.900543 7.409736 10.152760 3.966545 5.986799 47 H 6.776526 10.823510 14.525016 8.518327 9.655432 48 H 7.110700 9.865522 12.416060 6.217350 8.093939 6 7 8 9 10 6 N 0.000000 7 N 5.091097 0.000000 8 N 6.943935 2.249248 0.000000 9 N 7.608866 10.667322 12.631082 0.000000 10 C 3.221922 2.980874 4.500701 10.364736 0.000000 11 C 2.492925 4.460388 5.940392 10.043059 1.559592 12 C 3.561012 2.435276 3.608054 10.391173 1.545828 13 C 4.666327 3.413800 4.405511 11.811232 1.534891 14 C 3.026515 5.387669 7.027879 10.099297 2.552696 15 C 1.294373 4.905197 6.494146 8.864567 2.558479 16 C 5.506437 4.292005 4.672025 12.901729 2.568706 17 C 5.500307 3.695730 4.729615 12.215315 2.549987 18 C 1.380366 6.003912 7.746040 6.860264 4.438971 19 C 6.836774 5.210043 5.218864 14.201815 3.858688 20 C 6.832772 4.716167 5.267133 13.571422 3.841395 21 C 6.034412 2.196545 1.321286 12.220469 3.606519 22 C 2.310259 6.499737 7.947670 7.763658 4.817705 23 C 7.384753 5.360205 5.474101 14.481924 4.324253 24 C 2.458788 6.709656 8.583354 5.385936 5.545645 25 C 6.394122 1.319677 1.353617 11.693498 4.130881 26 C 3.742614 7.898479 9.660828 4.826412 6.834231 27 C 2.833884 6.489130 8.544313 4.828019 5.596203 28 C 4.876888 8.748258 10.576652 3.505721 7.929543 29 C 4.217169 7.495008 9.563803 3.506777 6.886715 30 C 5.069898 8.570786 10.535081 2.591270 7.955515 31 C 6.469612 9.701329 11.670309 1.157428 9.276421 32 H 3.324954 4.972411 6.095368 10.932457 2.140340 33 H 2.943001 2.741411 4.157405 9.412134 2.159262 34 H 4.036616 3.306757 3.916435 11.069140 2.190084 35 H 2.797778 5.294353 7.174476 9.316024 2.829231 36 H 4.062767 5.511804 6.988095 11.061835 2.770418 37 H 3.260713 6.392104 7.985263 10.147168 3.500217 38 H 3.783963 1.940629 4.073976 9.691602 1.941836 39 H 5.282367 3.550592 4.970847 11.523347 2.715781 40 H 7.563377 6.043110 5.768038 15.035102 4.718910 41 H 7.580674 5.294281 5.856867 13.992288 4.713363 42 H 6.379743 3.225871 2.149358 12.819344 4.014982 43 H 3.352576 7.361453 8.691611 7.730176 5.837375 44 H 7.104005 2.100444 2.149675 11.862836 4.965931 45 H 4.101931 8.321515 9.928291 5.627722 7.128803 46 H 2.453405 5.730415 7.871987 5.646261 4.809171 47 H 5.841965 9.704099 11.456555 3.487292 8.910256 48 H 4.845874 7.616600 9.747314 3.488951 7.208576 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077197 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825870 4.481562 17 C 3.570613 3.639054 1.393805 3.635758 4.923977 18 C 3.676831 4.440474 5.910914 4.280965 2.220089 19 C 4.429688 4.394153 2.446938 4.845312 5.816620 20 C 4.740553 4.799803 2.435483 4.689438 6.171572 21 C 4.906255 2.534603 3.628647 6.128207 5.434298 22 C 3.915983 4.587312 6.197999 4.752699 2.437069 23 C 5.062494 5.077512 2.789383 5.183537 6.521021 24 C 4.943356 5.555352 7.045894 5.336036 3.586066 25 C 5.647308 3.482068 4.227178 6.576377 6.158369 26 C 6.168686 6.700490 8.340288 6.599757 4.727590 27 C 5.221019 5.785599 7.051760 5.389572 4.120840 28 C 7.358860 7.821062 9.440778 7.676086 5.973973 29 C 6.581538 7.050290 8.319508 6.659481 5.504701 30 C 7.539536 7.976949 9.435064 7.705170 6.302077 31 C 8.918548 9.301036 10.737492 9.016322 7.717571 32 H 1.092618 2.820458 2.629915 2.150229 2.108304 33 H 2.801475 1.090914 3.464447 4.148505 2.583265 34 H 2.761979 1.088466 2.830900 4.234243 3.117338 35 H 2.165059 4.180548 3.548282 1.089608 2.745075 36 H 2.173335 4.243958 2.709038 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778454 3.760830 39 H 3.764697 3.876368 2.128195 3.649036 4.958605 40 H 5.137196 5.075627 3.422139 5.619743 6.451418 41 H 5.626340 5.709204 3.420811 5.397535 7.033210 42 H 5.096080 2.872842 3.941520 6.406552 5.613169 43 H 4.950038 5.467481 7.200231 5.791713 3.496165 44 H 6.496048 4.465614 5.023395 7.292469 6.999137 45 H 6.352841 6.887153 8.609809 6.897997 4.855225 46 H 4.568580 5.174283 6.202518 4.638905 3.713052 47 H 8.297402 8.728785 10.425962 8.646582 6.869733 48 H 7.043974 7.472144 8.564487 6.993497 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633058 6.826975 0.000000 19 C 1.381734 2.781346 7.990100 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758082 4.310713 6.812292 4.515544 4.990890 22 C 6.652827 7.302865 1.365149 8.000024 8.562576 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907547 7.806805 1.474515 9.258149 9.173348 25 C 4.882516 4.336145 7.258633 5.549843 5.060486 26 C 9.118971 9.163339 2.508882 10.482211 10.525472 27 C 8.100485 7.582966 2.482649 9.404676 8.955330 28 C 10.311679 10.155811 3.777638 11.668602 11.532147 29 C 9.419431 8.749935 3.760813 10.707160 10.112911 30 C 10.450096 9.974536 4.269020 11.774556 11.348913 31 C 11.799222 11.195623 5.702844 13.109798 12.561109 32 H 2.730338 3.847396 4.308751 3.954216 4.807950 33 H 4.129571 4.489627 3.619947 5.458294 5.741314 34 H 2.886437 4.124121 4.769265 4.158716 5.113074 35 H 4.558238 3.852410 4.094877 5.580391 5.004148 36 H 3.371896 3.011340 5.346890 4.154564 3.853848 37 H 4.539829 4.635412 4.297724 5.500929 5.579135 38 H 4.019239 2.902833 4.940679 5.075032 4.221752 39 H 3.346577 1.082517 6.628937 3.863807 2.145902 40 H 2.150235 3.863638 8.634772 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696374 4.807721 7.076374 4.381812 5.368631 43 H 7.572334 8.342222 2.208861 8.907804 9.588275 44 H 5.767005 4.884364 7.970781 6.329747 5.514291 45 H 9.243730 9.554887 2.738303 10.607392 10.889566 46 H 7.335667 6.621386 2.669118 8.596808 7.983877 47 H 11.243932 11.186321 4.651800 12.608710 12.560762 48 H 9.755746 8.829150 4.627757 10.990567 10.160947 21 22 23 24 25 21 C 0.000000 22 C 6.877797 0.000000 23 C 5.057560 8.841449 0.000000 24 C 7.794941 2.536577 9.798865 0.000000 25 C 2.090439 7.684996 5.602176 7.940333 0.000000 26 C 8.857000 3.024695 11.097468 1.399334 9.079436 27 C 7.922856 3.767705 9.755932 1.398602 7.708916 28 C 9.882704 4.405924 12.201028 2.419729 9.891840 29 C 9.052120 4.948740 10.989671 2.419707 8.645835 30 C 9.974034 5.208875 12.155770 2.794668 9.697404 31 C 11.198674 6.619078 13.430802 4.228509 10.770598 32 H 4.946475 4.216074 4.823765 5.691126 6.037479 33 H 3.196438 3.838678 6.118601 4.634748 3.873736 34 H 2.646112 4.602980 5.098843 6.028115 4.138329 35 H 6.405435 4.860636 5.737950 4.898927 6.527630 36 H 6.158865 5.777564 4.330559 6.398322 6.582418 37 H 7.007858 4.626079 5.936660 5.362731 7.594299 38 H 3.697734 5.684353 5.121584 5.621479 3.161266 39 H 4.699159 7.294518 3.367809 7.439051 4.285025 40 H 5.021386 8.493837 2.159851 9.967291 6.293854 41 H 5.777358 9.439228 2.140006 9.853112 5.529353 42 H 1.080589 6.935178 5.160598 8.175299 3.149344 43 H 7.616472 1.079278 9.812370 2.940954 8.493890 44 H 3.134861 8.510271 6.188787 8.512305 1.080665 45 H 9.031867 2.728238 11.339628 2.159879 9.482222 46 H 7.297703 4.030393 8.850713 2.142379 6.971198 47 H 10.747643 5.066261 13.191203 3.402144 10.818997 48 H 9.357830 5.889135 11.141970 3.402306 8.718979 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140783 8.073323 7.518209 8.387592 33 H 5.729844 4.912621 6.821077 6.148372 7.004275 34 H 7.064840 6.465864 8.276923 7.770555 8.591727 35 H 6.222864 4.700762 7.165003 5.885070 7.023187 36 H 7.680226 6.374572 8.740137 7.612980 8.713967 37 H 6.504154 5.571667 7.605257 6.821198 7.746617 38 H 6.953986 5.251495 7.800877 6.323450 7.529348 39 H 8.825432 7.036146 9.710169 8.110576 9.395173 40 H 11.131888 10.222916 12.367279 11.552760 12.563527 41 H 11.230164 9.506854 12.165143 10.587593 11.875880 42 H 9.166795 8.467234 10.273046 9.652202 10.496993 43 H 2.914287 4.308197 4.247704 5.307129 5.285074 44 H 9.651562 8.130439 10.352795 8.945568 10.031731 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323026 3.266362 0.000000 34 H 9.955408 2.609241 1.777474 0.000000 35 H 8.269971 3.056907 4.252496 4.737691 0.000000 36 H 9.998120 2.499119 4.718427 4.534227 1.773728 37 H 9.061812 2.475840 4.855540 4.874940 1.772307 38 H 8.696765 4.038326 2.602121 3.469907 3.476140 39 H 10.547031 4.309729 4.531629 4.586279 3.548045 40 H 13.925687 4.478115 6.132917 4.635864 6.449552 41 H 13.025603 5.787434 6.596934 6.114251 5.568007 42 H 11.768185 4.909011 3.577176 2.545421 6.839464 43 H 6.624426 5.149969 4.681325 5.387645 5.914987 44 H 11.007220 6.968969 4.770272 5.190431 7.125858 45 H 4.580118 6.836558 5.939391 7.089115 6.680797 46 H 4.595369 5.573774 4.417150 5.955144 3.853209 47 H 2.673005 8.950171 7.712412 9.118750 8.180598 48 H 2.673250 8.046659 6.631827 8.289489 6.106306 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979968 4.813310 0.000000 39 H 3.160103 4.704807 2.417812 0.000000 40 H 4.958594 6.145963 6.051969 4.946065 0.000000 41 H 4.520978 6.285804 4.772438 2.497970 4.292602 42 H 6.427922 7.183843 4.527287 5.369721 4.667919 43 H 6.811896 5.585113 6.679992 8.355055 9.333328 44 H 7.265419 8.341871 3.684971 4.668813 7.108450 45 H 7.984107 6.705843 7.484090 9.328878 11.167666 46 H 5.550989 4.970087 4.332522 6.017783 9.468318 47 H 9.722225 8.513534 8.833322 10.767389 13.269057 48 H 7.862498 7.240360 6.401297 8.083101 11.894694 41 42 43 44 45 41 H 0.000000 42 H 6.243830 0.000000 43 H 10.483845 7.600765 0.000000 44 H 5.794009 4.164927 9.321559 0.000000 45 H 11.664742 9.218083 2.254605 10.136920 0.000000 46 H 8.489368 7.909386 4.778119 7.366550 4.288357 47 H 13.215245 11.089546 4.697718 11.287696 2.452660 48 H 10.532394 10.049543 6.327488 8.897941 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747189 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4853970413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.00D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3391 1644. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 74. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 1 cycles NFock= 1 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000603 -0.000002857 -0.000001976 2 9 0.000000405 -0.000002026 -0.000000385 3 9 -0.000000240 0.000001193 0.000000324 4 8 -0.000000259 0.000001322 0.000000559 5 7 -0.000000083 -0.000000821 0.000002870 6 7 0.000000045 -0.000000274 -0.000001333 7 7 -0.000000100 0.000000347 0.000003223 8 7 0.000000030 -0.000001077 0.000004889 9 7 -0.000000444 0.000002056 -0.000000511 10 6 -0.000000030 0.000000038 0.000000123 11 6 0.000000121 -0.000000310 -0.000001400 12 6 0.000000200 -0.000001202 0.000001210 13 6 -0.000000084 0.000000366 0.000000259 14 6 -0.000000080 0.000000959 -0.000002438 15 6 0.000000202 -0.000000844 -0.000001464 16 6 0.000000116 -0.000000674 -0.000000088 17 6 -0.000000307 0.000001732 0.000000537 18 6 0.000000299 -0.000001055 -0.000001525 19 6 0.000000103 -0.000000442 -0.000000042 20 6 -0.000000441 0.000002020 0.000000538 21 6 0.000000161 -0.000001525 0.000003537 22 6 0.000000490 -0.000002376 -0.000001729 23 6 -0.000000179 0.000000900 0.000000335 24 6 0.000000168 -0.000000393 -0.000001280 25 6 -0.000000302 0.000000360 0.000004603 26 6 0.000000211 -0.000001037 -0.000001555 27 6 -0.000000162 0.000000878 -0.000000823 28 6 0.000000104 -0.000000437 -0.000001280 29 6 -0.000000319 0.000001546 -0.000000703 30 6 -0.000000198 0.000000872 -0.000000898 31 6 -0.000000037 0.000001621 -0.000000835 32 1 0.000000292 -0.000001175 -0.000001753 33 1 0.000000196 -0.000001239 0.000001263 34 1 0.000000369 -0.000002144 0.000000895 35 1 -0.000000260 0.000001776 -0.000002138 36 1 -0.000000155 0.000001363 -0.000002421 37 1 0.000000020 0.000000610 -0.000003557 38 1 -0.000000310 0.000001376 0.000001593 39 1 -0.000000501 0.000002572 0.000000698 40 1 0.000000256 -0.000001299 -0.000000249 41 1 -0.000000607 0.000003083 0.000000779 42 1 0.000000402 -0.000002586 0.000003175 43 1 0.000000695 -0.000003293 -0.000001982 44 1 -0.000000403 0.000001085 0.000005419 45 1 0.000000482 -0.000002158 -0.000001968 46 1 -0.000000268 0.000001522 -0.000000611 47 1 0.000000279 -0.000001031 -0.000001612 48 1 -0.000000483 0.000002679 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005419 RMS 0.000001474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000590 RMS 0.000000123 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 Trust test= 0.00D+00 RLast= 6.44D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-4.52480200D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07102 0.92898 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 -0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 -0.00000 0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 -0.00000 0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 -0.00000 0.00000 -0.00000 2.04566 R32 2.57976 0.00000 -0.00000 0.00000 -0.00000 2.57976 R33 2.78643 0.00000 -0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 0.00000 0.00000 2.61533 R35 2.04534 -0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 -0.00000 0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R39 2.03954 0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 0.00000 -0.00000 2.04806 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 -0.00000 0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 -0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 -0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 -0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 -0.00000 0.00000 2.04820 R51 2.70957 0.00000 0.00000 -0.00000 0.00000 2.70957 A1 1.56096 0.00000 -0.00000 0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 -0.00000 0.00000 0.00000 2.10136 A4 1.90702 0.00000 0.00000 -0.00000 0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 0.00000 1.92916 A12 1.92200 -0.00000 -0.00000 0.00000 0.00000 1.92200 A13 1.90973 0.00000 -0.00000 0.00000 -0.00000 1.90973 A14 1.92642 0.00000 -0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 -0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 0.00000 -0.00000 0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 -0.00000 0.00000 0.00000 1.91768 A19 1.90045 -0.00000 -0.00000 0.00000 -0.00000 1.90045 A20 1.87173 0.00000 -0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 -0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 0.00000 0.00000 1.87553 A24 1.89761 -0.00000 -0.00000 0.00000 0.00000 1.89761 A25 1.94246 -0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 -0.00000 0.00000 -0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 0.00000 2.11189 A29 2.03054 -0.00000 -0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 -0.00000 0.00000 -0.00000 1.93324 A32 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 -0.00000 -0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 -0.00000 0.00000 0.00000 1.89636 A35 1.89018 -0.00000 -0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 -0.00000 0.00000 -0.00000 2.11027 A38 2.18972 0.00000 0.00000 -0.00000 0.00000 2.18972 A39 2.07788 -0.00000 -0.00000 0.00000 -0.00000 2.07788 A40 2.04404 0.00000 -0.00000 0.00000 0.00000 2.04404 A41 2.16126 0.00000 0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 -0.00000 -0.00000 0.00000 0.00000 2.13087 A43 2.05873 0.00000 0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 -0.00000 -0.00000 0.00000 0.00000 2.09355 A45 1.99996 -0.00000 -0.00000 0.00000 0.00000 1.99996 A46 2.07484 0.00000 -0.00000 0.00000 0.00000 2.07484 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 0.00000 -0.00000 0.00000 0.00000 2.04485 A49 2.11276 -0.00000 -0.00000 0.00000 0.00000 2.11276 A50 2.12558 -0.00000 0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 -0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 -0.00000 0.00000 0.00000 2.12267 A53 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 0.00000 -0.00000 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-3.13974 D115 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 -0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.349898D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743836 2.565065 2 9 0 -3.543916 -1.092379 1.743313 3 9 0 -7.012265 -1.094046 -1.394648 4 8 0 -0.864936 0.257823 -1.278708 5 7 0 -2.114335 2.041052 0.697264 6 7 0 1.541053 -1.028290 0.241962 7 7 0 -1.823939 2.732775 -0.429226 8 7 0 -3.466210 3.759432 0.714469 9 7 0 8.629804 0.991811 -1.645803 10 6 0 -1.554004 -0.222507 -0.148057 11 6 0 -0.891256 -1.574430 0.258630 12 6 0 -1.417103 0.803481 1.000068 13 6 0 -3.033842 -0.459028 -0.479763 14 6 0 -0.807068 -2.534099 -0.932202 15 6 0 0.474437 -1.400003 0.874070 16 6 0 -3.958614 -0.880203 0.471248 17 6 0 -3.520151 -0.263901 -1.771321 18 6 0 2.646799 -0.984817 1.067096 19 6 0 -5.295200 -1.101238 0.199453 20 6 0 -4.854833 -0.472612 -2.096978 21 6 0 -3.095974 2.667835 1.360332 22 6 0 2.403128 -1.339576 2.362628 23 6 0 -5.719289 -0.887641 -1.100508 24 6 0 3.942754 -0.568977 0.499847 25 6 0 -2.662295 3.750475 -0.374530 26 6 0 5.123741 -0.629140 1.248035 27 6 0 4.000758 -0.101200 -0.816933 28 6 0 6.329856 -0.228352 0.701859 29 6 0 5.202467 0.301230 -1.373878 30 6 0 6.374301 0.240243 -0.615010 31 6 0 7.622243 0.655965 -1.185731 32 1 0 -1.536910 -2.014342 1.022451 33 1 0 -0.359598 1.030084 1.142999 34 1 0 -1.830295 0.414704 1.928983 35 1 0 -0.148692 -2.126444 -1.698755 36 1 0 -1.794594 -2.698530 -1.367336 37 1 0 -0.410371 -3.498509 -0.607868 38 1 0 -1.055015 1.212106 -1.357861 39 1 0 -2.820811 0.053021 -2.534425 40 1 0 -5.976133 -1.427349 0.974992 41 1 0 -5.224467 -0.319193 -3.103417 42 1 0 -3.498454 2.302307 2.294180 43 1 0 3.089273 -1.380419 3.194720 44 1 0 -2.688790 4.508210 -1.144577 45 1 0 5.108282 -0.998646 2.266768 46 1 0 3.087367 -0.056734 -1.396388 47 1 0 7.239441 -0.279335 1.288866 48 1 0 5.237952 0.664044 -2.394596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417491 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623911 4.258238 6.295287 0.000000 5 N 5.099317 3.599488 6.180182 2.940301 0.000000 6 N 2.557119 5.302365 8.708734 3.123348 4.794791 7 N 5.968007 4.723351 6.518844 2.786879 1.353436 8 N 7.173866 4.960305 6.370174 4.795899 2.186479 9 N 9.346069 12.807396 15.782528 9.530140 11.046600 10 C 3.869301 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391915 3.841879 12 C 3.690893 2.944492 6.375038 2.407375 1.452379 13 C 5.021829 2.367145 4.131357 2.419988 2.912265 14 C 3.907872 4.089899 6.386867 2.813938 5.029524 15 C 1.747038 4.122787 7.828881 3.029316 4.309740 16 C 5.222604 1.354674 3.584979 3.732063 3.462106 17 C 6.261439 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228465 9.968431 4.402185 5.653410 19 C 6.520804 2.334647 2.342973 4.864077 4.498856 20 C 7.398283 4.104930 2.352436 4.137920 4.651519 21 C 5.973693 3.806118 6.089252 4.213102 1.340199 22 C 1.716439 5.984311 10.140366 5.146966 5.882988 23 C 7.482400 3.586292 1.341979 4.990851 4.980454 24 C 3.982000 7.607258 11.130015 5.192373 6.598450 25 C 7.103100 5.358708 6.590315 4.030714 2.090724 26 C 4.704289 8.694146 12.429101 6.560136 7.734534 27 C 4.972035 8.028661 11.072767 4.900725 6.654051 28 C 6.077263 9.966069 13.533549 7.478237 8.743830 29 C 6.288566 9.389262 12.294181 6.068304 7.800782 30 C 6.761107 10.281469 13.475471 7.269619 8.776213 31 C 8.190990 11.675577 14.740250 8.497020 10.013245 32 H 2.769560 2.323301 6.055478 3.302971 4.109183 33 H 3.307890 3.873642 7.430312 2.591605 2.073604 34 H 3.421682 2.289600 6.338427 3.353478 2.059810 35 H 4.373713 4.944155 6.947442 2.524713 5.193523 36 H 4.778751 3.913564 5.458865 3.100345 5.179618 37 H 3.806126 4.597458 7.070040 3.842745 5.940842 38 H 5.232140 4.595928 6.388154 0.976243 2.456185 39 H 6.478035 4.487078 4.492565 2.333284 3.859428 40 H 6.916147 2.572587 2.607652 5.834664 5.198118 41 H 8.356036 5.187761 2.591623 4.761094 5.448748 42 H 5.871209 3.439391 6.122869 4.886805 2.129362 43 H 2.452216 6.796230 11.098890 6.191217 6.709790 44 H 8.040912 6.359069 7.080977 4.627118 3.131971 45 H 4.434233 8.668524 12.661860 7.058926 7.991827 46 H 4.900543 7.409736 10.152762 3.966546 5.986801 47 H 6.776526 10.823508 14.525016 8.518327 9.655428 48 H 7.110700 9.865522 12.416061 6.217351 8.093940 6 7 8 9 10 6 N 0.000000 7 N 5.091097 0.000000 8 N 6.943934 2.249248 0.000000 9 N 7.608866 10.667321 12.631079 0.000000 10 C 3.221922 2.980874 4.500701 10.364736 0.000000 11 C 2.492925 4.460388 5.940392 10.043059 1.559592 12 C 3.561011 2.435276 3.608054 10.391171 1.545828 13 C 4.666327 3.413799 4.405512 11.811233 1.534891 14 C 3.026516 5.387668 7.027880 10.099298 2.552696 15 C 1.294373 4.905197 6.494146 8.864567 2.558479 16 C 5.506436 4.292004 4.672026 12.901729 2.568706 17 C 5.500307 3.695730 4.729616 12.215316 2.549987 18 C 1.380366 6.003912 7.746039 6.860265 4.438970 19 C 6.836774 5.210042 5.218865 14.201815 3.858688 20 C 6.832772 4.716166 5.267134 13.571423 3.841395 21 C 6.034411 2.196545 1.321286 12.220466 3.606520 22 C 2.310259 6.499737 7.947669 7.763658 4.817705 23 C 7.384753 5.360204 5.474102 14.481925 4.324253 24 C 2.458788 6.709656 8.583352 5.385936 5.545644 25 C 6.394121 1.319677 1.353617 11.693496 4.130881 26 C 3.742614 7.898477 9.660824 4.826412 6.834231 27 C 2.833884 6.489131 8.544313 4.828019 5.596203 28 C 4.876888 8.748256 10.576648 3.505721 7.929542 29 C 4.217169 7.495009 9.563803 3.506777 6.886715 30 C 5.069898 8.570786 10.535078 2.591270 7.955515 31 C 6.469612 9.701328 11.670306 1.157428 9.276421 32 H 3.324954 4.972411 6.095368 10.932457 2.140340 33 H 2.943000 2.741411 4.157405 9.412132 2.159262 34 H 4.036615 3.306757 3.916435 11.069138 2.190084 35 H 2.797779 5.294352 7.174477 9.316024 2.829231 36 H 4.062767 5.511803 6.988095 11.061836 2.770418 37 H 3.260713 6.392103 7.985264 10.147169 3.500217 38 H 3.783963 1.940629 4.073976 9.691603 1.941836 39 H 5.282368 3.550591 4.970848 11.523348 2.715781 40 H 7.563377 6.043110 5.768039 15.035102 4.718910 41 H 7.580675 5.294280 5.856867 13.992290 4.713363 42 H 6.379742 3.225871 2.149358 12.819341 4.014983 43 H 3.352576 7.361453 8.691609 7.730176 5.837375 44 H 7.104005 2.100444 2.149675 11.862835 4.965931 45 H 4.101931 8.321512 9.928285 5.627722 7.128803 46 H 2.453405 5.730417 7.871989 5.646261 4.809172 47 H 5.841966 9.704096 11.456550 3.487292 8.910255 48 H 4.845874 7.616602 9.747315 3.488951 7.208577 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077197 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825871 4.481562 17 C 3.570613 3.639054 1.393805 3.635758 4.923977 18 C 3.676831 4.440473 5.910914 4.280966 2.220089 19 C 4.429688 4.394152 2.446938 4.845313 5.816620 20 C 4.740553 4.799802 2.435483 4.689438 6.171572 21 C 4.906256 2.534603 3.628648 6.128207 5.434297 22 C 3.915983 4.587311 6.197999 4.752699 2.437069 23 C 5.062494 5.077512 2.789383 5.183538 6.521021 24 C 4.943356 5.555351 7.045894 5.336036 3.586066 25 C 5.647308 3.482068 4.227178 6.576377 6.158369 26 C 6.168686 6.700488 8.340287 6.599758 4.727591 27 C 5.221019 5.785599 7.051760 5.389571 4.120840 28 C 7.358860 7.821059 9.440777 7.676087 5.973973 29 C 6.581538 7.050290 8.319508 6.659480 5.504701 30 C 7.539536 7.976948 9.435064 7.705171 6.302077 31 C 8.918548 9.301034 10.737492 9.016322 7.717571 32 H 1.092618 2.820458 2.629915 2.150229 2.108304 33 H 2.801475 1.090914 3.464447 4.148505 2.583265 34 H 2.761979 1.088466 2.830900 4.234243 3.117337 35 H 2.165059 4.180548 3.548283 1.089608 2.745075 36 H 2.173335 4.243958 2.709038 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778454 3.760831 39 H 3.764697 3.876368 2.128195 3.649037 4.958606 40 H 5.137196 5.075627 3.422139 5.619744 6.451417 41 H 5.626340 5.709204 3.420811 5.397536 7.033210 42 H 5.096080 2.872842 3.941522 6.406553 5.613169 43 H 4.950038 5.467480 7.200231 5.791713 3.496165 44 H 6.496048 4.465614 5.023395 7.292469 6.999137 45 H 6.352841 6.887150 8.609808 6.897999 4.855225 46 H 4.568580 5.174285 6.202519 4.638904 3.713052 47 H 8.297402 8.728782 10.425962 8.646584 6.869733 48 H 7.043974 7.472145 8.564488 6.993496 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633058 6.826976 0.000000 19 C 1.381734 2.781346 7.990100 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758083 4.310714 6.812290 4.515544 4.990891 22 C 6.652827 7.302865 1.365149 8.000023 8.562576 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907547 7.806806 1.474515 9.258149 9.173349 25 C 4.882516 4.336145 7.258633 5.549843 5.060486 26 C 9.118970 9.163339 2.508882 10.482210 10.525472 27 C 8.100485 7.582967 2.482649 9.404677 8.955331 28 C 10.311678 10.155811 3.777638 11.668601 11.532147 29 C 9.419431 8.749937 3.760813 10.707161 10.112912 30 C 10.450096 9.974537 4.269020 11.774556 11.348914 31 C 11.799222 11.195624 5.702844 13.109798 12.561110 32 H 2.730338 3.847395 4.308751 3.954216 4.807950 33 H 4.129571 4.489627 3.619946 5.458294 5.741314 34 H 2.886437 4.124120 4.769264 4.158716 5.113074 35 H 4.558239 3.852411 4.094877 5.580393 5.004149 36 H 3.371897 3.011340 5.346890 4.154565 3.853849 37 H 4.539830 4.635412 4.297725 5.500930 5.579135 38 H 4.019239 2.902833 4.940679 5.075032 4.221752 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634771 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696376 4.807722 7.076372 4.381814 5.368632 43 H 7.572333 8.342222 2.208861 8.907803 9.588275 44 H 5.767004 4.884364 7.970781 6.329747 5.514291 45 H 9.243729 9.554887 2.738303 10.607391 10.889566 46 H 7.335667 6.621388 2.669118 8.596808 7.983879 47 H 11.243930 11.186321 4.651800 12.608709 12.560763 48 H 9.755747 8.829151 4.627757 10.990568 10.160949 21 22 23 24 25 21 C 0.000000 22 C 6.877795 0.000000 23 C 5.057561 8.841449 0.000000 24 C 7.794939 2.536577 9.798865 0.000000 25 C 2.090439 7.684996 5.602176 7.940332 0.000000 26 C 8.856996 3.024695 11.097468 1.399334 9.079433 27 C 7.922856 3.767705 9.755933 1.398602 7.708917 28 C 9.882700 4.405924 12.201028 2.419729 9.891837 29 C 9.052119 4.948740 10.989672 2.419707 8.645835 30 C 9.974031 5.208875 12.155771 2.794668 9.697403 31 C 11.198671 6.619078 13.430802 4.228509 10.770596 32 H 4.946476 4.216074 4.823765 5.691126 6.037480 33 H 3.196438 3.838677 6.118601 4.634746 3.873736 34 H 2.646111 4.602979 5.098843 6.028113 4.138329 35 H 6.405436 4.860636 5.737951 4.898927 6.527630 36 H 6.158866 5.777564 4.330560 6.398322 6.582418 37 H 7.007858 4.626080 5.936661 5.362731 7.594299 38 H 3.697734 5.684353 5.121584 5.621479 3.161266 39 H 4.699160 7.294518 3.367809 7.439052 4.285025 40 H 5.021387 8.493836 2.159851 9.967291 6.293853 41 H 5.777359 9.439228 2.140006 9.853113 5.529353 42 H 1.080589 6.935176 5.160599 8.175296 3.149344 43 H 7.616471 1.079278 9.812369 2.940954 8.493889 44 H 3.134861 8.510271 6.188787 8.512305 1.080665 45 H 9.031862 2.728238 11.339628 2.159879 9.482218 46 H 7.297705 4.030393 8.850714 2.142379 6.971201 47 H 10.747638 5.066261 13.191202 3.402144 10.818993 48 H 9.357831 5.889135 11.141971 3.402306 8.718981 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140783 8.073323 7.518209 8.387592 33 H 5.729841 4.912621 6.821075 6.148371 7.004274 34 H 7.064837 6.465863 8.276920 7.770554 8.591725 35 H 6.222865 4.700762 7.165004 5.885070 7.023187 36 H 7.680227 6.374572 8.740139 7.612979 8.713967 37 H 6.504156 5.571667 7.605259 6.821197 7.746618 38 H 6.953985 5.251497 7.800877 6.323451 7.529348 39 H 8.825432 7.036147 9.710170 8.110577 9.395174 40 H 11.131887 10.222916 12.367278 11.552761 12.563527 41 H 11.230165 9.506855 12.165144 10.587595 11.875881 42 H 9.166791 8.467233 10.273041 9.652201 10.496989 43 H 2.914287 4.308197 4.247704 5.307129 5.285074 44 H 9.651560 8.130441 10.352792 8.945569 10.031730 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323024 3.266363 0.000000 34 H 9.955406 2.609241 1.777474 0.000000 35 H 8.269971 3.056907 4.252496 4.737691 0.000000 36 H 9.998121 2.499119 4.718427 4.534227 1.773728 37 H 9.061813 2.475840 4.855540 4.874940 1.772307 38 H 8.696765 4.038326 2.602121 3.469907 3.476140 39 H 10.547032 4.309728 4.531629 4.586278 3.548046 40 H 13.925686 4.478115 6.132917 4.635864 6.449553 41 H 13.025605 5.787434 6.596934 6.114250 5.568008 42 H 11.768182 4.909012 3.577175 2.545420 6.839464 43 H 6.624426 5.149969 4.681325 5.387644 5.914987 44 H 11.007219 6.968969 4.770272 5.190431 7.125858 45 H 4.580118 6.836559 5.939387 7.089112 6.680799 46 H 4.595369 5.573773 4.417152 5.955145 3.853207 47 H 2.673005 8.950171 7.712409 9.118747 8.180599 48 H 2.673250 8.046659 6.631827 8.289489 6.106305 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979967 4.813310 0.000000 39 H 3.160103 4.704807 2.417812 0.000000 40 H 4.958596 6.145963 6.051969 4.946065 0.000000 41 H 4.520979 6.285804 4.772438 2.497970 4.292602 42 H 6.427924 7.183843 4.527287 5.369722 4.667921 43 H 6.811896 5.585113 6.679993 8.355055 9.333327 44 H 7.265418 8.341871 3.684971 4.668813 7.108450 45 H 7.984109 6.705846 7.484089 9.328878 11.167664 46 H 5.550988 4.970085 4.332525 6.017785 9.468319 47 H 9.722226 8.513536 8.833321 10.767390 13.269056 48 H 7.862497 7.240359 6.401299 8.083103 11.894694 41 42 43 44 45 41 H 0.000000 42 H 6.243832 0.000000 43 H 10.483845 7.600762 0.000000 44 H 5.794008 4.164927 9.321559 0.000000 45 H 11.664743 9.218077 2.254604 10.136916 0.000000 46 H 8.489370 7.909387 4.778119 7.366554 4.288357 47 H 13.215246 11.089540 4.697718 11.287692 2.452660 48 H 10.532397 10.049543 6.327488 8.897943 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747189 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4854168438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 3542. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3542 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2260 2126. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 1 cycles NFock= 1 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000600 -0.000002747 -0.000001889 2 9 0.000000370 -0.000002021 -0.000000348 3 9 -0.000000217 0.000001160 0.000000291 4 8 -0.000000250 0.000001332 0.000000556 5 7 0.000000114 -0.000000802 0.000002606 6 7 0.000000114 -0.000000285 -0.000001330 7 7 -0.000000101 0.000000441 0.000003548 8 7 -0.000000152 -0.000000935 0.000004710 9 7 -0.000000307 0.000002048 -0.000000626 10 6 -0.000000036 0.000000088 0.000000172 11 6 0.000000108 -0.000000331 -0.000001414 12 6 0.000000139 -0.000001105 0.000001242 13 6 -0.000000075 0.000000381 0.000000205 14 6 -0.000000085 0.000000937 -0.000002445 15 6 0.000000219 -0.000000856 -0.000001471 16 6 0.000000148 -0.000000674 -0.000000068 17 6 -0.000000352 0.000001739 0.000000516 18 6 0.000000242 -0.000001080 -0.000001476 19 6 0.000000067 -0.000000466 -0.000000040 20 6 -0.000000370 0.000002014 0.000000557 21 6 0.000000121 -0.000001706 0.000003523 22 6 0.000000516 -0.000002392 -0.000001821 23 6 -0.000000191 0.000000918 0.000000285 24 6 0.000000101 -0.000000395 -0.000001296 25 6 -0.000000137 0.000000227 0.000004602 26 6 0.000000315 -0.000001216 -0.000001612 27 6 -0.000000163 0.000001110 -0.000000787 28 6 0.000000182 -0.000000567 -0.000001533 29 6 -0.000000226 0.000001720 -0.000000547 30 6 -0.000000067 0.000000902 -0.000000936 31 6 -0.000000451 0.000001516 -0.000000609 32 1 0.000000285 -0.000001178 -0.000001740 33 1 0.000000179 -0.000001257 0.000001268 34 1 0.000000368 -0.000002155 0.000000896 35 1 -0.000000254 0.000001784 -0.000002147 36 1 -0.000000164 0.000001360 -0.000002420 37 1 0.000000027 0.000000609 -0.000003550 38 1 -0.000000307 0.000001380 0.000001595 39 1 -0.000000508 0.000002572 0.000000720 40 1 0.000000248 -0.000001309 -0.000000244 41 1 -0.000000597 0.000003073 0.000000791 42 1 0.000000326 -0.000002625 0.000003246 43 1 0.000000686 -0.000003295 -0.000001991 44 1 -0.000000407 0.000001107 0.000005437 45 1 0.000000494 -0.000002268 -0.000001988 46 1 -0.000000288 0.000001628 -0.000000564 47 1 0.000000257 -0.000001149 -0.000001653 48 1 -0.000000520 0.000002764 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005437 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000120 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 3.87D-11 DEPred=-6.35D-12 R=-6.09D+00 Trust test=-6.09D+00 RLast= 6.59D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-3.28848635D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62560 0.37440 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30143 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62596 R31 2.04566 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.611387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747314 -1.743794 2.565085 2 9 0 -3.543935 -1.092387 1.743302 3 9 0 -7.012238 -1.094067 -1.394710 4 8 0 -0.864924 0.257856 -1.278673 5 7 0 -2.114366 2.041057 0.697295 6 7 0 1.541060 -1.028277 0.241971 7 7 0 -1.823950 2.732799 -0.429177 8 7 0 -3.466286 3.759402 0.714475 9 7 0 8.629818 0.991734 -1.645857 10 6 0 -1.554003 -0.222488 -0.148035 11 6 0 -0.891250 -1.574410 0.258651 12 6 0 -1.417125 0.803492 1.000100 13 6 0 -3.033835 -0.459019 -0.479763 14 6 0 -0.807062 -2.534079 -0.932181 15 6 0 0.474444 -1.399977 0.874086 16 6 0 -3.958617 -0.880207 0.471232 17 6 0 -3.520126 -0.263888 -1.771327 18 6 0 2.646809 -0.984800 1.067101 19 6 0 -5.295196 -1.101253 0.199416 20 6 0 -4.854802 -0.472609 -2.097004 21 6 0 -3.096045 2.667807 1.360337 22 6 0 2.403140 -1.339543 2.362638 23 6 0 -5.719269 -0.887653 -1.100550 24 6 0 3.942764 -0.568976 0.499842 25 6 0 -2.662334 3.750478 -0.374497 26 6 0 5.123754 -0.629136 1.248025 27 6 0 4.000767 -0.101221 -0.816946 28 6 0 6.329870 -0.228366 0.701838 29 6 0 5.202476 0.301190 -1.373903 30 6 0 6.374314 0.240207 -0.615039 31 6 0 7.622256 0.655907 -1.185773 32 1 0 -1.536901 -2.014323 1.022473 33 1 0 -0.359624 1.030105 1.143042 34 1 0 -1.830323 0.414705 1.929008 35 1 0 -0.148694 -2.126420 -1.698739 36 1 0 -1.794588 -2.698519 -1.367308 37 1 0 -0.410353 -3.498485 -0.607849 38 1 0 -1.055008 1.212138 -1.357821 39 1 0 -2.820779 0.053045 -2.534419 40 1 0 -5.976138 -1.427374 0.974944 41 1 0 -5.224422 -0.319188 -3.103448 42 1 0 -3.498546 2.302257 2.294167 43 1 0 3.089288 -1.380380 3.194728 44 1 0 -2.688822 4.508222 -1.144536 45 1 0 5.108296 -0.998625 2.266765 46 1 0 3.087374 -0.056758 -1.396399 47 1 0 7.239457 -0.279347 1.288842 48 1 0 5.237960 0.663987 -2.394628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417519 0.000000 3 F 8.735718 4.677205 0.000000 4 O 4.623893 4.258238 6.295287 0.000000 5 N 5.099309 3.599482 6.180181 2.940300 0.000000 6 N 2.557119 5.302384 8.708729 3.123340 4.794818 7 N 5.967989 4.723353 6.518857 2.786884 1.353436 8 N 7.173866 4.960279 6.370133 4.795889 2.186479 9 N 9.346070 12.807428 15.782508 9.530137 11.046671 10 C 3.869296 2.879880 5.666231 1.408511 2.480369 11 C 2.834294 3.077868 6.358524 2.391915 3.841878 12 C 3.690886 2.944491 6.375040 2.407375 1.452379 13 C 5.021836 2.367145 4.131357 2.419988 2.912262 14 C 3.907877 4.089885 6.386844 2.813948 5.029524 15 C 1.747039 4.122804 7.828884 3.029305 4.309746 16 C 5.222623 1.354675 3.584980 3.732063 3.462102 17 C 6.261441 3.611038 3.609139 2.750459 3.658282 18 C 2.535371 6.228493 9.968432 4.402171 5.653437 19 C 6.520827 2.334648 2.342973 4.864077 4.498853 20 C 7.398290 4.104930 2.352436 4.137919 4.651518 21 C 5.973697 3.806091 6.089216 4.213092 1.340199 22 C 1.716439 5.984343 10.140378 5.146947 5.883000 23 C 7.482416 3.586292 1.341978 4.990850 4.980453 24 C 3.982001 7.607287 11.130010 5.192363 6.598492 25 C 7.103089 5.358698 6.590305 4.030711 2.090724 26 C 4.704290 8.694178 12.429100 6.560124 7.734574 27 C 4.972035 8.028686 11.072751 4.900721 6.654107 28 C 6.077264 9.966102 13.533543 7.478227 8.743879 29 C 6.288566 9.389288 12.294162 6.068302 7.800845 30 C 6.761107 10.281499 13.475457 7.269613 8.776273 31 C 8.190991 11.675608 14.740233 8.497016 10.013311 32 H 2.769563 2.323304 6.055490 3.302972 4.109175 33 H 3.307875 3.873644 7.430314 2.591602 2.073604 34 H 3.421685 2.289603 6.338434 3.353478 2.059810 35 H 4.373720 4.944141 6.947404 2.524720 5.193526 36 H 4.778753 3.913537 5.458835 3.100368 5.179616 37 H 3.806133 4.597451 7.070025 3.842751 5.940841 38 H 5.232121 4.595928 6.388156 0.976243 2.456186 39 H 6.478029 4.487078 4.492564 2.333284 3.859429 40 H 6.916175 2.572587 2.607653 5.834664 5.198114 41 H 8.356040 5.187761 2.591623 4.761093 5.448748 42 H 5.871223 3.439349 6.122815 4.886792 2.129362 43 H 2.452215 6.796265 11.098907 6.191197 6.709800 44 H 8.040897 6.359061 7.080972 4.627117 3.131971 45 H 4.434235 8.668559 12.661866 7.058911 7.991856 46 H 4.900543 7.409757 10.152742 3.966547 5.986859 47 H 6.776527 10.823544 14.525014 8.518315 9.655475 48 H 7.110700 9.865545 12.416035 6.217353 8.094010 6 7 8 9 10 6 N 0.000000 7 N 5.091113 0.000000 8 N 6.943965 2.249249 0.000000 9 N 7.608865 10.667375 12.631187 0.000000 10 C 3.221928 2.980879 4.500689 10.364749 0.000000 11 C 2.492924 4.460391 5.940382 10.043056 1.559592 12 C 3.561039 2.435275 3.608053 10.391226 1.545828 13 C 4.666328 3.413808 4.405484 11.811234 1.534891 14 C 3.026507 5.387679 7.027863 10.099277 2.552696 15 C 1.294373 4.905196 6.494153 8.864566 2.558478 16 C 5.506444 4.292010 4.671994 12.901741 2.568706 17 C 5.500297 3.695743 4.729584 12.215297 2.549986 18 C 1.380366 6.003922 7.746078 6.860264 4.438975 19 C 6.836778 5.210051 5.218828 14.201819 3.858688 20 C 6.832761 4.716180 5.267097 13.571397 3.841395 21 C 6.034445 2.196546 1.321286 12.220569 3.606506 22 C 2.310259 6.499730 7.947694 7.763659 4.817704 23 C 7.384749 5.360216 5.474062 14.481911 4.324253 24 C 2.458788 6.709679 8.583412 5.385936 5.545652 25 C 6.394142 1.319677 1.353617 11.693576 4.130877 26 C 3.742614 7.898495 9.660887 4.826412 6.834237 27 C 2.833883 6.489173 8.544387 4.828019 5.596215 28 C 4.876888 8.748284 10.576726 3.505721 7.929551 29 C 4.217167 7.495059 9.563890 3.506777 6.886727 30 C 5.069897 8.570828 10.535167 2.591270 7.955526 31 C 6.469611 9.701378 11.670407 1.157428 9.276433 32 H 3.324954 4.972410 6.095350 10.932454 2.140340 33 H 2.943037 2.741403 4.157413 9.412200 2.159262 34 H 4.036646 3.306756 3.916435 11.069199 2.190086 35 H 2.797774 5.294363 7.174463 9.316005 2.829228 36 H 4.062762 5.511821 6.988071 11.061817 2.770421 37 H 3.260696 6.392112 7.985249 10.147129 3.500217 38 H 3.783961 1.940635 4.073969 9.691615 1.941837 39 H 5.282351 3.550605 4.970822 11.523318 2.715781 40 H 7.563385 6.043117 5.768002 15.035113 4.718909 41 H 7.580658 5.294295 5.856831 13.992250 4.713363 42 H 6.379781 3.225871 2.149358 12.819457 4.014965 43 H 3.352576 7.361443 8.691638 7.730179 5.837374 44 H 7.104022 2.100445 2.149675 11.862909 4.965929 45 H 4.101932 8.321519 9.928338 5.627721 7.128807 46 H 2.453404 5.730467 7.872060 5.646261 4.809185 47 H 5.841965 9.704121 11.456628 3.487293 8.910263 48 H 4.845872 7.616663 9.747411 3.488951 7.208591 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904519 3.077186 0.000000 15 C 1.508080 2.906749 3.876381 2.488181 0.000000 16 C 3.152118 3.094144 1.391766 3.825854 4.481571 17 C 3.570612 3.639055 1.393806 3.635747 4.923972 18 C 3.676831 4.440499 5.910917 4.280960 2.220089 19 C 4.429688 4.394154 2.446938 4.845292 5.816628 20 C 4.740551 4.799804 2.435483 4.689422 6.171568 21 C 4.906245 2.534603 3.628619 6.128189 5.434308 22 C 3.915983 4.587323 6.198004 4.752699 2.437069 23 C 5.062493 5.077513 2.789384 5.183517 6.521023 24 C 4.943355 5.555388 7.045896 5.336025 3.586066 25 C 5.647305 3.482067 4.227169 6.576375 6.158370 26 C 6.168685 6.700522 8.340291 6.599749 4.727591 27 C 5.221017 5.785647 7.051760 5.389554 4.120838 28 C 7.358859 7.821101 9.440781 7.676074 5.973973 29 C 6.581535 7.050342 8.319509 6.659461 5.504700 30 C 7.539534 7.976997 9.435066 7.705153 6.302076 31 C 8.918545 9.301087 10.737494 9.016303 7.717571 32 H 1.092618 2.820449 2.629923 2.150229 2.108305 33 H 2.801477 1.090914 3.464446 4.148513 2.583274 34 H 2.761979 1.088466 2.830903 4.234241 3.117351 35 H 2.165059 4.180554 3.548262 1.089608 2.745077 36 H 2.173335 4.243958 2.709027 1.091597 3.443627 37 H 2.164290 4.701712 4.017140 1.092084 2.717119 38 H 3.225623 2.420312 2.734869 3.778464 3.760821 39 H 3.764696 3.876370 2.128195 3.649032 4.958596 40 H 5.137196 5.075628 3.422139 5.619722 6.451428 41 H 5.626338 5.709205 3.420811 5.397520 7.033204 42 H 5.096064 2.872842 3.941484 6.406525 5.613183 43 H 4.950038 5.467490 7.200237 5.791713 3.496165 44 H 6.496046 4.465613 5.023390 7.292470 6.999136 45 H 6.352842 6.887176 8.609813 6.897995 4.855227 46 H 4.568577 5.174335 6.202518 4.638884 3.713050 47 H 8.297401 8.728821 10.425965 8.646572 6.869733 48 H 7.043970 7.472201 8.564487 6.993473 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633072 6.826967 0.000000 19 C 1.381735 2.781346 7.990112 0.000000 20 C 2.750477 1.389601 8.157700 2.421299 0.000000 21 C 3.758050 4.310685 6.812334 4.515508 4.990857 22 C 6.652845 7.302861 1.365149 8.000043 8.562576 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907560 7.806794 1.474515 9.258158 9.173335 25 C 4.882505 4.336136 7.258654 5.549832 5.060476 26 C 9.118986 9.163327 2.508882 10.482224 10.525460 27 C 8.100494 7.582950 2.482649 9.404679 8.955310 28 C 10.311694 10.155798 3.777638 11.668613 11.532132 29 C 9.419440 8.749918 3.760812 10.707162 10.112888 30 C 10.450108 9.974520 4.269020 11.774562 11.348893 31 C 11.799234 11.195605 5.702844 13.109803 12.561086 32 H 2.730346 3.847405 4.308752 3.954226 4.807961 33 H 4.129572 4.489626 3.619979 5.458295 5.741313 34 H 2.886441 4.124125 4.769298 4.158722 5.113079 35 H 4.558216 3.852383 4.094875 5.580363 5.004114 36 H 3.371870 3.011336 5.346886 4.154533 3.853834 37 H 4.539821 4.635406 4.297710 5.500917 5.579125 38 H 4.019240 2.902835 4.940670 5.075034 4.221754 39 H 3.346577 1.082517 6.628920 3.863807 2.145902 40 H 2.150235 3.863638 8.634789 1.082349 3.406734 41 H 3.833451 2.163846 8.932681 3.394930 1.083091 42 H 3.696328 4.807683 7.076427 4.381759 5.368585 43 H 7.572355 8.342219 2.208861 8.907827 9.588277 44 H 5.766997 4.884360 7.970796 6.329740 5.514286 45 H 9.243748 9.554879 2.738303 10.607409 10.889560 46 H 7.335673 6.621369 2.669118 8.596806 7.983855 47 H 11.243948 11.186309 4.651800 12.608723 12.560749 48 H 9.755753 8.829130 4.627756 10.990565 10.160919 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 5.057525 8.841459 0.000000 24 C 7.795002 2.536578 9.798862 0.000000 25 C 2.090439 7.685001 5.602166 7.940370 0.000000 26 C 8.857063 3.024696 11.097468 1.399334 9.079470 27 C 7.922930 3.767706 9.755921 1.398602 7.708972 28 C 9.882779 4.405925 12.201025 2.419729 9.891886 29 C 9.052205 4.948740 10.989658 2.419707 8.645903 30 C 9.974119 5.208876 12.155761 2.794668 9.697467 31 C 11.198768 6.619079 13.430790 4.228510 10.770669 32 H 4.946456 4.216076 4.823776 5.691125 6.037471 33 H 3.196449 3.838686 6.118602 4.634794 3.873735 34 H 2.646112 4.603002 5.098849 6.028157 4.138328 35 H 6.405423 4.860639 5.737916 4.898920 6.527628 36 H 6.158839 5.777563 4.330533 6.398313 6.582417 37 H 7.007843 4.626075 5.936648 5.362708 7.594297 38 H 3.697728 5.684336 5.121586 5.621477 3.161264 39 H 4.699136 7.294505 3.367809 7.439030 4.285018 40 H 5.021351 8.493863 2.159851 9.967306 6.293842 41 H 5.777327 9.439223 2.140006 9.853091 5.529344 42 H 1.080589 6.935221 5.160546 8.175371 3.149344 43 H 7.616505 1.079278 9.812383 2.940955 8.493893 44 H 3.134861 8.510270 6.188781 8.512335 1.080665 45 H 9.031919 2.728239 11.339634 2.159880 9.482243 46 H 7.297775 4.030393 8.850699 2.142379 6.971260 47 H 10.747717 5.066262 13.191201 3.402144 10.819041 48 H 9.357922 5.889135 11.141952 3.402306 8.719059 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140781 8.073322 7.518207 8.387590 33 H 5.729882 4.912684 6.821125 6.148439 7.004335 34 H 7.064880 6.465914 8.276970 7.770609 8.591780 35 H 6.222860 4.700746 7.164995 5.885051 7.023172 36 H 7.680220 6.374558 8.740128 7.612963 8.713953 37 H 6.504136 5.571634 7.605233 6.821160 7.746585 38 H 6.953979 5.251506 7.800875 6.323463 7.529355 39 H 8.825410 7.036121 9.710145 8.110549 9.395146 40 H 11.131908 10.222924 12.367297 11.552767 12.563539 41 H 11.230144 9.506824 12.165118 10.587559 11.875848 42 H 9.166873 8.467316 10.273136 9.652296 10.497090 43 H 2.914289 4.308198 4.247707 5.307131 5.285076 44 H 9.651588 8.130491 10.352833 8.945631 10.031787 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792683 0.000000 33 H 8.323089 3.266353 0.000000 34 H 9.955465 2.609230 1.777474 0.000000 35 H 8.269954 3.056908 4.252513 4.737694 0.000000 36 H 9.998104 2.499116 4.718434 4.534219 1.773728 37 H 9.061776 2.475843 4.855546 4.874938 1.772307 38 H 8.696775 4.038326 2.602116 3.469907 3.476147 39 H 10.547003 4.309738 4.531628 4.586282 3.548023 40 H 13.925698 4.478123 6.132918 4.635869 6.449523 41 H 13.025568 5.787445 6.596933 6.114256 5.567972 42 H 11.768292 4.908984 3.577190 2.545420 6.839444 43 H 6.624429 5.149971 4.681330 5.387666 5.914991 44 H 11.007286 6.968963 4.770270 5.190431 7.125859 45 H 4.580118 6.836560 5.939416 7.089148 6.680800 46 H 4.595369 5.573771 4.417219 5.955195 3.853186 47 H 2.673005 8.950170 7.712454 9.118795 8.180592 48 H 2.673250 8.046656 6.631900 8.289547 6.106281 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979988 4.813316 0.000000 39 H 3.160114 4.704805 2.417815 0.000000 40 H 4.958559 6.145949 6.051970 4.946065 0.000000 41 H 4.520969 6.285794 4.772441 2.497970 4.292602 42 H 6.427880 7.183819 4.527279 5.369690 4.667865 43 H 6.811895 5.585110 6.679973 8.355042 9.333359 44 H 7.265425 8.341872 3.684971 4.668811 7.108442 45 H 7.984106 6.705833 7.484077 9.328859 11.167690 46 H 5.550972 4.970049 4.332541 6.017758 9.468321 47 H 9.722216 8.513512 8.833317 10.767365 13.269078 48 H 7.862478 7.240317 6.401318 8.083072 11.894696 41 42 43 44 45 41 H 0.000000 42 H 6.243787 0.000000 43 H 10.483841 7.600815 0.000000 44 H 5.794005 4.164927 9.321556 0.000000 45 H 11.664729 9.218152 2.254607 10.136932 0.000000 46 H 8.489337 7.909461 4.778120 7.366608 4.288357 47 H 13.215221 11.089638 4.697721 11.287730 2.452659 48 H 10.532355 10.049640 6.327490 8.898019 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747191 0.0627364 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4849327416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000001 -0.000000 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1453 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3500 3073. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000468 -0.000002583 -0.000002164 2 9 0.000000354 -0.000001957 -0.000000557 3 9 -0.000000275 0.000001178 0.000000367 4 8 -0.000000303 0.000001232 0.000000478 5 7 -0.000000263 -0.000001050 0.000002956 6 7 0.000000383 -0.000000016 -0.000001293 7 7 -0.000000131 0.000000322 0.000003085 8 7 0.000000192 -0.000000833 0.000004728 9 7 -0.000000345 0.000002137 -0.000000555 10 6 0.000000026 0.000000045 0.000000222 11 6 0.000000067 -0.000000166 -0.000001421 12 6 0.000000236 -0.000001097 0.000001144 13 6 -0.000000145 0.000000437 -0.000000001 14 6 -0.000000010 0.000000845 -0.000002550 15 6 0.000000137 -0.000001275 -0.000001142 16 6 0.000000010 -0.000000810 0.000000299 17 6 -0.000000245 0.000001745 0.000000620 18 6 -0.000000049 -0.000001129 -0.000001710 19 6 0.000000289 -0.000000407 0.000000108 20 6 -0.000000556 0.000001986 0.000000595 21 6 0.000000477 -0.000001711 0.000003592 22 6 0.000000645 -0.000002491 -0.000001657 23 6 -0.000000112 0.000000990 0.000000038 24 6 0.000000253 -0.000000383 -0.000001288 25 6 -0.000000559 0.000000482 0.000004742 26 6 0.000000318 -0.000001152 -0.000001619 27 6 -0.000000204 0.000001034 -0.000000826 28 6 0.000000060 -0.000000589 -0.000001220 29 6 -0.000000252 0.000001641 -0.000000608 30 6 -0.000000146 0.000000957 -0.000001054 31 6 -0.000000257 0.000001492 -0.000000725 32 1 0.000000299 -0.000001170 -0.000001778 33 1 0.000000176 -0.000001211 0.000001338 34 1 0.000000330 -0.000002242 0.000000883 35 1 -0.000000257 0.000001807 -0.000002117 36 1 -0.000000145 0.000001360 -0.000002428 37 1 0.000000004 0.000000631 -0.000003536 38 1 -0.000000276 0.000001388 0.000001653 39 1 -0.000000478 0.000002548 0.000000731 40 1 0.000000214 -0.000001310 -0.000000270 41 1 -0.000000622 0.000003077 0.000000794 42 1 0.000000354 -0.000002566 0.000003192 43 1 0.000000724 -0.000003273 -0.000001996 44 1 -0.000000359 0.000001065 0.000005389 45 1 0.000000455 -0.000002232 -0.000001986 46 1 -0.000000271 0.000001586 -0.000000557 47 1 0.000000285 -0.000001083 -0.000001655 48 1 -0.000000498 0.000002750 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005389 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000075 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -1.23D-11 DEPred=-3.61D-11 R= 3.40D-01 Trust test= 3.40D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.05622423D-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: 0.81157 0.18843 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30143 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62596 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 -0.00000 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1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90046 -0.00000 -0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 -0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94247 -0.00000 -0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 -0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 -0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 -0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 0.00000 -0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 -0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 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0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10034 A75 2.09045 -0.00000 -0.00000 -0.00000 -0.00000 2.09044 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09935 A77 2.09339 -0.00000 -0.00000 -0.00000 -0.00000 2.09339 A78 2.09070 -0.00000 -0.00000 -0.00000 -0.00000 2.09070 A79 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A80 2.09274 -0.00000 -0.00000 0.00000 0.00000 2.09274 A81 2.09363 -0.00000 0.00000 0.00000 0.00000 2.09363 A82 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A83 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 A85 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D1 0.00652 -0.00000 -0.00000 -0.00000 -0.00000 0.00652 D2 3.12154 0.00000 0.00000 0.00000 0.00000 3.12155 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.13165 -0.00000 -0.00000 -0.00000 -0.00000 3.13165 D5 -2.81276 0.00000 -0.00000 0.00000 -0.00000 -2.81276 D6 -0.73142 -0.00000 -0.00000 0.00000 -0.00000 -0.73142 D7 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0.00000 0.00000 -0.00000 -0.00000 -3.13980 D81 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D83 3.13258 0.00000 0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 -0.00000 -0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 -0.00000 -0.00000 0.00000 0.00000 0.00188 D86 -3.13369 0.00000 0.00000 0.00001 0.00001 -3.13368 D87 3.13832 -0.00000 -0.00000 -0.00000 -0.00001 3.13831 D88 0.00276 -0.00000 -0.00000 0.00000 -0.00000 0.00276 D89 -3.03095 -0.00000 0.00000 0.00004 0.00004 -3.03091 D90 0.11135 -0.00000 0.00000 0.00004 0.00004 0.11139 D91 0.11599 0.00000 0.00000 0.00005 0.00005 0.11603 D92 -3.02490 0.00000 0.00000 0.00005 0.00005 -3.02485 D93 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D96 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14100 -0.00000 -0.00000 0.00000 0.00000 3.14100 D98 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D99 -0.00176 -0.00000 -0.00000 0.00000 -0.00000 -0.00176 D100 3.13832 0.00000 -0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D102 0.01326 0.00000 0.00000 0.00001 0.00001 0.01327 D103 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D104 -3.12904 -0.00000 0.00000 0.00000 0.00000 -3.12903 D105 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13683 D106 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00407 D108 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 0.00000 -0.00000 -0.00000 3.13150 D112 -0.00646 0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D113 0.00066 -0.00000 -0.00000 0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 -0.00000 -0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.422228D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743826 2.565074 2 9 0 -3.543919 -1.092376 1.743315 3 9 0 -7.012262 -1.094056 -1.394653 4 8 0 -0.864934 0.257817 -1.278707 5 7 0 -2.114336 2.041053 0.697257 6 7 0 1.541052 -1.028288 0.241966 7 7 0 -1.823938 2.732771 -0.429236 8 7 0 -3.466204 3.759439 0.714457 9 7 0 8.629799 0.991813 -1.645808 10 6 0 -1.554005 -0.222508 -0.148055 11 6 0 -0.891256 -1.574430 0.258639 12 6 0 -1.417106 0.803483 1.000067 13 6 0 -3.033842 -0.459032 -0.479763 14 6 0 -0.807068 -2.534104 -0.932190 15 6 0 0.474436 -1.400000 0.874077 16 6 0 -3.958616 -0.880204 0.471249 17 6 0 -3.520148 -0.263908 -1.771322 18 6 0 2.646798 -0.984814 1.067099 19 6 0 -5.295200 -1.101241 0.199451 20 6 0 -4.854830 -0.472622 -2.096981 21 6 0 -3.095972 2.667843 1.360324 22 6 0 2.403129 -1.339567 2.362633 23 6 0 -5.719287 -0.887648 -1.100512 24 6 0 3.942753 -0.568975 0.499848 25 6 0 -2.662290 3.750476 -0.374543 26 6 0 5.123748 -0.629181 1.248020 27 6 0 4.000748 -0.101157 -0.816918 28 6 0 6.329862 -0.228391 0.701844 29 6 0 5.202456 0.301273 -1.373864 30 6 0 6.374299 0.240246 -0.615011 31 6 0 7.622239 0.655968 -1.185733 32 1 0 -1.536911 -2.014339 1.022461 33 1 0 -0.359602 1.030086 1.143001 34 1 0 -1.830302 0.414709 1.928982 35 1 0 -0.148689 -2.126453 -1.698743 36 1 0 -1.794592 -2.698535 -1.367325 37 1 0 -0.410372 -3.498513 -0.607851 38 1 0 -1.055012 1.212100 -1.357862 39 1 0 -2.820807 0.053011 -2.534426 40 1 0 -5.976135 -1.427350 0.974989 41 1 0 -5.224462 -0.319206 -3.103421 42 1 0 -3.498452 2.302321 2.294173 43 1 0 3.089275 -1.380403 3.194725 44 1 0 -2.688782 4.508208 -1.144593 45 1 0 5.108294 -0.998722 2.266740 46 1 0 3.087351 -0.056660 -1.396361 47 1 0 7.239453 -0.279408 1.288838 48 1 0 5.237935 0.664120 -2.394571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417496 0.000000 3 F 8.735703 4.677205 0.000000 4 O 4.623909 4.258239 6.295288 0.000000 5 N 5.099318 3.599489 6.180184 2.940301 0.000000 6 N 2.557119 5.302366 8.708733 3.123344 4.794790 7 N 5.968006 4.723353 6.518845 2.786878 1.353436 8 N 7.173867 4.960312 6.370187 4.795901 2.186479 9 N 9.346067 12.807397 15.782522 9.530135 11.046597 10 C 3.869302 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077866 6.358525 2.391914 3.841879 12 C 3.690894 2.944492 6.375038 2.407376 1.452379 13 C 5.021832 2.367145 4.131356 2.419989 2.912266 14 C 3.907872 4.089898 6.386865 2.813938 5.029524 15 C 1.747038 4.122789 7.828882 3.029315 4.309740 16 C 5.222607 1.354674 3.584979 3.732064 3.462108 17 C 6.261440 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228468 9.968430 4.402181 5.653411 19 C 6.520808 2.334647 2.342973 4.864077 4.498857 20 C 7.398285 4.104931 2.352436 4.137921 4.651520 21 C 5.973694 3.806124 6.089261 4.213103 1.340199 22 C 1.716439 5.984316 10.140368 5.146963 5.882990 23 C 7.482404 3.586292 1.341978 4.990851 4.980456 24 C 3.982000 7.607261 11.130013 5.192369 6.598450 25 C 7.103100 5.358712 6.590324 4.030715 2.090725 26 C 4.704288 8.694155 12.429102 6.560139 7.734556 27 C 4.972034 8.028656 11.072760 4.900711 6.654025 28 C 6.077262 9.966076 13.533548 7.478239 8.743848 29 C 6.288565 9.389257 12.294174 6.068292 7.800758 30 C 6.761106 10.281470 13.475467 7.269614 8.776211 31 C 8.190988 11.675578 14.740246 8.497015 10.013242 32 H 2.769561 2.323301 6.055479 3.302971 4.109183 33 H 3.307888 3.873641 7.430313 2.591607 2.073604 34 H 3.421687 2.289598 6.338424 3.353478 2.059811 35 H 4.373710 4.944155 6.947442 2.524714 5.193524 36 H 4.778751 3.913563 5.458862 3.100344 5.179617 37 H 3.806126 4.597455 7.070037 3.842745 5.940842 38 H 5.232138 4.595929 6.388156 0.976243 2.456184 39 H 6.478035 4.487078 4.492565 2.333284 3.859428 40 H 6.916152 2.572588 2.607652 5.834665 5.198120 41 H 8.356038 5.187761 2.591623 4.761095 5.448749 42 H 5.871213 3.439400 6.122881 4.886807 2.129362 43 H 2.452217 6.796236 11.098894 6.191214 6.709790 44 H 8.040911 6.359073 7.080986 4.627119 3.131972 45 H 4.434232 8.668537 12.661863 7.058933 7.991865 46 H 4.900542 7.409724 10.152752 3.966521 5.986751 47 H 6.776525 10.823520 14.525018 8.518332 9.655458 48 H 7.110699 9.865513 12.416052 6.217334 8.093901 6 7 8 9 10 6 N 0.000000 7 N 5.091094 0.000000 8 N 6.943932 2.249248 0.000000 9 N 7.608866 10.667315 12.631069 0.000000 10 C 3.221921 2.980873 4.500704 10.364734 0.000000 11 C 2.492924 4.460387 5.940395 10.043058 1.559592 12 C 3.561011 2.435277 3.608054 10.391171 1.545828 13 C 4.666326 3.413799 4.405518 11.811230 1.534892 14 C 3.026515 5.387668 7.027883 10.099297 2.552696 15 C 1.294374 4.905196 6.494147 8.864567 2.558479 16 C 5.506436 4.292005 4.672034 12.901727 2.568707 17 C 5.500305 3.695729 4.729623 12.215311 2.549987 18 C 1.380366 6.003910 7.746037 6.860264 4.438970 19 C 6.836773 5.210044 5.218876 14.201812 3.858688 20 C 6.832770 4.716167 5.267144 13.571417 3.841396 21 C 6.034410 2.196545 1.321287 12.220459 3.606522 22 C 2.310260 6.499736 7.947668 7.763656 4.817705 23 C 7.384751 5.360205 5.474113 14.481920 4.324253 24 C 2.458788 6.709653 8.583348 5.385936 5.545643 25 C 6.394118 1.319677 1.353617 11.693486 4.130883 26 C 3.742612 7.898497 9.660846 4.826412 6.834236 27 C 2.833887 6.489100 8.544278 4.828018 5.596193 28 C 4.876886 8.748273 10.576666 3.505721 7.929547 29 C 4.217170 7.494980 9.563769 3.506776 6.886706 30 C 5.069898 8.570781 10.535070 2.591270 7.955513 31 C 6.469612 9.701323 11.670297 1.157428 9.276419 32 H 3.324954 4.972410 6.095371 10.932456 2.140340 33 H 2.943001 2.741413 4.157402 9.412134 2.159263 34 H 4.036618 3.306757 3.916436 11.069141 2.190083 35 H 2.797775 5.294353 7.174480 9.316021 2.829232 36 H 4.062766 5.511802 6.988099 11.061834 2.770417 37 H 3.260715 6.392103 7.985266 10.147172 3.500217 38 H 3.783958 1.940627 4.073977 9.691595 1.941836 39 H 5.282364 3.550589 4.970853 11.523340 2.715781 40 H 7.563377 6.043112 5.768051 15.035101 4.718910 41 H 7.580672 5.294280 5.856877 13.992282 4.713364 42 H 6.379742 3.225871 2.149358 12.819336 4.014986 43 H 3.352576 7.361451 8.691606 7.730173 5.837375 44 H 7.104001 2.100444 2.149676 11.862821 4.965932 45 H 4.101926 8.321549 9.928328 5.627723 7.128812 46 H 2.453410 5.730359 7.871928 5.646260 4.809153 47 H 5.841964 9.704126 11.456583 3.487293 8.910264 48 H 4.845877 7.616555 9.747261 3.488950 7.208563 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077197 0.000000 15 C 1.508080 2.906741 3.876380 2.488181 0.000000 16 C 3.152118 3.094143 1.391767 3.825870 4.481563 17 C 3.570614 3.639054 1.393805 3.635758 4.923977 18 C 3.676831 4.440475 5.910914 4.280963 2.220089 19 C 4.429688 4.394152 2.446938 4.845311 5.816621 20 C 4.740553 4.799802 2.435483 4.689438 6.171572 21 C 4.906258 2.534603 3.628653 6.128210 5.434299 22 C 3.915984 4.587314 6.198001 4.752699 2.437069 23 C 5.062494 5.077512 2.789383 5.183537 6.521021 24 C 4.943356 5.555353 7.045892 5.336034 3.586066 25 C 5.647309 3.482068 4.227183 6.576379 6.158369 26 C 6.168683 6.700506 8.340291 6.599744 4.727589 27 C 5.221021 5.785581 7.051752 5.389584 4.120841 28 C 7.358858 7.821075 9.440780 7.676076 5.973972 29 C 6.581540 7.050275 8.319501 6.659491 5.504702 30 C 7.539536 7.976948 9.435062 7.705170 6.302076 31 C 8.918547 9.301035 10.737490 9.016322 7.717571 32 H 1.092618 2.820457 2.629916 2.150230 2.108304 33 H 2.801474 1.090914 3.464447 4.148505 2.583265 34 H 2.761979 1.088466 2.830897 4.234242 3.117340 35 H 2.165059 4.180549 3.548283 1.089608 2.745073 36 H 2.173335 4.243957 2.709037 1.091597 3.443627 37 H 2.164289 4.701711 4.017144 1.092084 2.717123 38 H 3.225623 2.420312 2.734868 3.778455 3.760829 39 H 3.764696 3.876367 2.128194 3.649037 4.958605 40 H 5.137196 5.075628 3.422139 5.619742 6.451419 41 H 5.626340 5.709204 3.420811 5.397536 7.033211 42 H 5.096084 2.872843 3.941529 6.406557 5.613172 43 H 4.950039 5.467482 7.200233 5.791713 3.496165 44 H 6.496049 4.465614 5.023399 7.292470 6.999136 45 H 6.352835 6.887180 8.609816 6.897975 4.855221 46 H 4.568585 5.174249 6.202504 4.638931 3.713055 47 H 8.297399 8.728806 10.425968 8.646567 6.869731 48 H 7.043977 7.472119 8.564476 6.993515 6.134784 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633059 6.826974 0.000000 19 C 1.381734 2.781346 7.990100 0.000000 20 C 2.750478 1.389601 8.157706 2.421299 0.000000 21 C 3.758091 4.310719 6.812290 4.515553 4.990898 22 C 6.652830 7.302866 1.365150 8.000027 8.562577 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907547 7.806803 1.474515 9.258149 9.173346 25 C 4.882521 4.336149 7.258630 5.549850 5.060492 26 C 9.118976 9.163340 2.508882 10.482214 10.525472 27 C 8.100479 7.582958 2.482650 9.404670 8.955323 28 C 10.311683 10.155811 3.777637 11.668604 11.532146 29 C 9.419425 8.749928 3.760813 10.707154 10.112904 30 C 10.450095 9.974533 4.269019 11.774554 11.348910 31 C 11.799221 11.195619 5.702844 13.109796 12.561105 32 H 2.730339 3.847397 4.308751 3.954217 4.807952 33 H 4.129571 4.489627 3.619948 5.458293 5.741315 34 H 2.886434 4.124118 4.769269 4.158713 5.113072 35 H 4.558239 3.852412 4.094872 5.580392 5.004150 36 H 3.371895 3.011339 5.346888 4.154563 3.853848 37 H 4.539827 4.635412 4.297725 5.500926 5.579134 38 H 4.019240 2.902834 4.940675 5.075033 4.221753 39 H 3.346577 1.082517 6.628934 3.863807 2.145903 40 H 2.150235 3.863638 8.634773 1.082349 3.406734 41 H 3.833452 2.163846 8.932693 3.394930 1.083091 42 H 3.696385 4.807729 7.076374 4.381825 5.368641 43 H 7.572337 8.342222 2.208861 8.907807 9.588276 44 H 5.767010 4.884368 7.970777 6.329754 5.514297 45 H 9.243738 9.554890 2.738301 10.607397 10.889568 46 H 7.335655 6.621374 2.669119 8.596797 7.983867 47 H 11.243938 11.186324 4.651800 12.608715 12.560764 48 H 9.755737 8.829139 4.627757 10.990559 10.160937 21 22 23 24 25 21 C 0.000000 22 C 6.877796 0.000000 23 C 5.057570 8.841451 0.000000 24 C 7.794938 2.536577 9.798863 0.000000 25 C 2.090439 7.684994 5.602183 7.940327 0.000000 26 C 8.857019 3.024695 11.097469 1.399334 9.079454 27 C 7.922827 3.767704 9.755926 1.398602 7.708881 28 C 9.882718 4.405924 12.201028 2.419729 9.891854 29 C 9.052091 4.948738 10.989665 2.419707 8.645801 30 C 9.974027 5.208874 12.155767 2.794667 9.697395 31 C 11.198665 6.619076 13.430798 4.228509 10.770587 32 H 4.946479 4.216076 4.823766 5.691126 6.037481 33 H 3.196435 3.838677 6.118601 4.634749 3.873736 34 H 2.646112 4.602986 5.098840 6.028119 4.138329 35 H 6.405439 4.860632 5.737951 4.898923 6.527633 36 H 6.158869 5.777564 4.330558 6.398319 6.582420 37 H 7.007861 4.626080 5.936658 5.362732 7.594301 38 H 3.697734 5.684350 5.121585 5.621474 3.161267 39 H 4.699163 7.294516 3.367809 7.439047 4.285028 40 H 5.021397 8.493841 2.159850 9.967292 6.293861 41 H 5.777366 9.439229 2.140006 9.853109 5.529359 42 H 1.080589 6.935178 5.160610 8.175297 3.149344 43 H 7.616470 1.079278 9.812372 2.940952 8.493886 44 H 3.134861 8.510268 6.188794 8.512298 1.080665 45 H 9.031903 2.728239 11.339632 2.159879 9.482259 46 H 7.297651 4.030391 8.850703 2.142379 6.971138 47 H 10.747670 5.066261 13.191205 3.402144 10.819025 48 H 9.357785 5.889132 11.141961 3.402305 8.718925 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420775 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806902 6.140785 8.073321 7.518211 8.387592 33 H 5.729863 4.912601 6.821093 6.148355 7.004275 34 H 7.064859 6.465851 8.276939 7.770544 8.591729 35 H 6.222848 4.700773 7.164990 5.885080 7.023184 36 H 7.680214 6.374582 8.740127 7.612988 8.713965 37 H 6.504138 5.571689 7.605245 6.821217 7.746621 38 H 6.953993 5.251474 7.800882 6.323431 7.529342 39 H 8.825431 7.036136 9.710168 8.110567 9.395167 40 H 11.131893 10.222912 12.367282 11.552756 12.563526 41 H 11.230164 9.506847 12.165142 10.587587 11.875875 42 H 9.166814 8.467207 10.273061 9.652176 10.496986 43 H 2.914288 4.308193 4.247704 5.307125 5.285071 44 H 9.651579 8.130401 10.352808 8.945530 10.031719 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386362 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867057 2.145989 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323026 3.266360 0.000000 34 H 9.955410 2.609239 1.777474 0.000000 35 H 8.269968 3.056907 4.252497 4.737691 0.000000 36 H 9.998119 2.499120 4.718426 4.534225 1.773728 37 H 9.061816 2.475839 4.855540 4.874938 1.772307 38 H 8.696758 4.038325 2.602122 3.469906 3.476141 39 H 10.547025 4.309729 4.531630 4.586276 3.548048 40 H 13.925686 4.478116 6.132917 4.635862 6.449552 41 H 13.025599 5.787436 6.596935 6.114248 5.568010 42 H 11.768178 4.909017 3.577172 2.545421 6.839469 43 H 6.624423 5.149971 4.681323 5.387650 5.914984 44 H 11.007207 6.968970 4.770272 5.190432 7.125860 45 H 4.580119 6.836553 5.939423 7.089146 6.680772 46 H 4.595369 5.573778 4.417110 5.955116 3.853237 47 H 2.673004 8.950168 7.712437 9.118774 8.180579 48 H 2.673250 8.046663 6.631800 8.289468 6.106324 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979966 4.813310 0.000000 39 H 3.160102 4.704807 2.417813 0.000000 40 H 4.958594 6.145959 6.051970 4.946065 0.000000 41 H 4.520978 6.285803 4.772440 2.497971 4.292602 42 H 6.427928 7.183847 4.527288 5.369727 4.667933 43 H 6.811897 5.585115 6.679988 8.355053 9.333333 44 H 7.265420 8.341872 3.684971 4.668816 7.108458 45 H 7.984086 6.705812 7.484104 9.328879 11.167673 46 H 5.551010 4.970128 4.332483 6.017769 9.468309 47 H 9.722209 8.513513 8.833333 10.767389 13.269064 48 H 7.862514 7.240391 6.401268 8.083089 11.894686 41 42 43 44 45 41 H 0.000000 42 H 6.243840 0.000000 43 H 10.483845 7.600763 0.000000 44 H 5.794015 4.164927 9.321554 0.000000 45 H 11.664743 9.218119 2.254611 10.136956 0.000000 46 H 8.489359 7.909339 4.778114 7.366486 4.288357 47 H 13.215245 11.089573 4.697720 11.287723 2.452661 48 H 10.532386 10.049502 6.327483 8.897881 4.950725 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747185 0.0627368 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4853541760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 0.000001 0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3283 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1634 759. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000721 -0.000002859 -0.000001726 2 9 0.000000449 -0.000002075 -0.000000185 3 9 -0.000000257 0.000001203 0.000000291 4 8 -0.000000362 0.000001391 0.000000608 5 7 0.000000083 -0.000000557 0.000002454 6 7 -0.000000182 -0.000000604 -0.000001346 7 7 -0.000000100 0.000000387 0.000003498 8 7 -0.000000153 -0.000000991 0.000004987 9 7 -0.000000412 0.000002041 -0.000000494 10 6 0.000000009 -0.000000007 0.000000137 11 6 0.000000147 -0.000000363 -0.000001458 12 6 0.000000186 -0.000001285 0.000001233 13 6 0.000000032 0.000000323 0.000000470 14 6 -0.000000160 0.000001079 -0.000002296 15 6 0.000000223 -0.000000500 -0.000001807 16 6 0.000000311 -0.000000568 -0.000000423 17 6 -0.000000368 0.000001707 0.000000443 18 6 0.000000577 -0.000000792 -0.000001230 19 6 -0.000000248 -0.000000464 -0.000000278 20 6 -0.000000304 0.000002032 0.000000498 21 6 -0.000000026 -0.000001327 0.000003501 22 6 0.000000402 -0.000002482 -0.000001951 23 6 -0.000000149 0.000000836 0.000000633 24 6 0.000000001 -0.000000435 -0.000001343 25 6 0.000000003 -0.000000111 0.000004557 26 6 0.000000144 -0.000001144 -0.000001630 27 6 -0.000000135 0.000000907 -0.000000614 28 6 0.000000233 -0.000000371 -0.000001696 29 6 -0.000000215 0.000001657 -0.000000651 30 6 -0.000000113 0.000000813 -0.000000667 31 6 -0.000000201 0.000001608 -0.000000851 32 1 0.000000247 -0.000001247 -0.000001711 33 1 0.000000200 -0.000001266 0.000001224 34 1 0.000000395 -0.000002058 0.000000917 35 1 -0.000000246 0.000001746 -0.000002158 36 1 -0.000000185 0.000001338 -0.000002450 37 1 0.000000068 0.000000563 -0.000003594 38 1 -0.000000313 0.000001396 0.000001505 39 1 -0.000000543 0.000002595 0.000000671 40 1 0.000000304 -0.000001283 -0.000000228 41 1 -0.000000567 0.000003085 0.000000806 42 1 0.000000367 -0.000002665 0.000003265 43 1 0.000000650 -0.000003332 -0.000001972 44 1 -0.000000452 0.000001101 0.000005477 45 1 0.000000506 -0.000002219 -0.000001943 46 1 -0.000000315 0.000001581 -0.000000626 47 1 0.000000233 -0.000001095 -0.000001635 48 1 -0.000000487 0.000002716 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005477 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000069 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -5.64D-11 DEPred=-3.42D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-6.93198649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058868D-03 Quartic linear search produced a step of -0.13560. Iteration 1 RMS(Cart)= 0.00001951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 -0.00000 0.00000 0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 -0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 -0.00000 -0.00000 0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 -0.00000 0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 0.00000 -0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 -0.00000 -0.00000 0.00000 -0.00000 1.94785 A22 1.89197 0.00000 -0.00000 0.00000 0.00000 1.89197 A23 1.87553 -0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 0.00000 -0.00000 0.00000 0.00000 1.89761 A25 1.94246 0.00000 0.00000 -0.00000 0.00000 1.94246 A26 1.90748 -0.00000 0.00000 -0.00000 0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 -0.00000 0.00000 0.00000 2.11189 A29 2.03054 -0.00000 -0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 -0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 -0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 -0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 -0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 -0.00000 -0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 0.00000 0.00000 0.00000 0.00000 2.18972 A39 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0.00000 0.00000 0.00000 1.92338 A58 2.11000 -0.00000 -0.00000 -0.00000 -0.00000 2.11000 A59 2.24979 0.00000 0.00000 0.00000 0.00000 2.24979 A60 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 A61 2.08345 -0.00000 -0.00000 -0.00000 -0.00000 2.08345 A62 2.13127 -0.00000 -0.00000 -0.00000 -0.00000 2.13127 A63 2.12227 0.00000 0.00000 0.00000 0.00000 2.12227 A64 2.08630 0.00000 -0.00000 0.00000 0.00000 2.08630 A65 2.07461 -0.00000 -0.00000 -0.00000 -0.00000 2.07461 A66 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A67 2.12559 -0.00000 0.00000 0.00000 0.00000 2.12559 A68 2.15804 -0.00000 -0.00000 -0.00000 -0.00000 2.15804 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07412 -0.00000 -0.00000 -0.00000 -0.00000 2.07412 A72 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A73 2.07450 -0.00000 -0.00000 -0.00000 -0.00000 2.07450 A74 2.10034 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A75 2.09044 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 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.481811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747300 -1.743825 2.565067 2 9 0 -3.543913 -1.092389 1.743312 3 9 0 -7.012266 -1.094052 -1.394645 4 8 0 -0.864938 0.257823 -1.278711 5 7 0 -2.114338 2.041052 0.697260 6 7 0 1.541054 -1.028291 0.241961 7 7 0 -1.823944 2.732772 -0.429231 8 7 0 -3.466204 3.759439 0.714472 9 7 0 8.629807 0.991801 -1.645803 10 6 0 -1.554005 -0.222507 -0.148059 11 6 0 -0.891255 -1.574430 0.258629 12 6 0 -1.417106 0.803481 1.000067 13 6 0 -3.033843 -0.459031 -0.479764 14 6 0 -0.807064 -2.534098 -0.932204 15 6 0 0.474437 -1.400000 0.874069 16 6 0 -3.958613 -0.880210 0.471248 17 6 0 -3.520154 -0.263900 -1.771321 18 6 0 2.646798 -0.984812 1.067097 19 6 0 -5.295199 -1.101246 0.199454 20 6 0 -4.854837 -0.472613 -2.096976 21 6 0 -3.095970 2.667841 1.360335 22 6 0 2.403125 -1.339564 2.362631 23 6 0 -5.719291 -0.887646 -1.100506 24 6 0 3.942754 -0.568975 0.499848 25 6 0 -2.662295 3.750476 -0.374532 26 6 0 5.123743 -0.629149 1.248033 27 6 0 4.000758 -0.101192 -0.816929 28 6 0 6.329858 -0.228362 0.701858 29 6 0 5.202468 0.301235 -1.373875 30 6 0 6.374303 0.240240 -0.615009 31 6 0 7.622245 0.655959 -1.185730 32 1 0 -1.536909 -2.014344 1.022448 33 1 0 -0.359602 1.030084 1.143000 34 1 0 -1.830301 0.414704 1.928980 35 1 0 -0.148686 -2.126443 -1.698756 36 1 0 -1.794589 -2.698528 -1.367341 37 1 0 -0.410368 -3.498508 -0.607870 38 1 0 -1.055020 1.212106 -1.357864 39 1 0 -2.820816 0.053025 -2.534425 40 1 0 -5.976131 -1.427360 0.974993 41 1 0 -5.224471 -0.319191 -3.103414 42 1 0 -3.498446 2.302316 2.294185 43 1 0 3.089268 -1.380400 3.194725 44 1 0 -2.688791 4.508211 -1.144580 45 1 0 5.108283 -0.998661 2.266764 46 1 0 3.087366 -0.056719 -1.396383 47 1 0 7.239443 -0.279352 1.288863 48 1 0 5.237952 0.664055 -2.394591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417484 0.000000 3 F 8.735697 4.677205 0.000000 4 O 4.623909 4.258239 6.295288 0.000000 5 N 5.099311 3.599494 6.180181 2.940300 0.000000 6 N 2.557119 5.302363 8.708736 3.123352 4.794794 7 N 5.968001 4.723356 6.518841 2.786876 1.353436 8 N 7.173858 4.960321 6.370188 4.795901 2.186479 9 N 9.346069 12.807397 15.782532 9.530146 11.046607 10 C 3.869298 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077863 6.358526 2.391915 3.841879 12 C 3.690887 2.944494 6.375036 2.407375 1.452379 13 C 5.021826 2.367145 4.131357 2.419988 2.912265 14 C 3.907875 4.089896 6.386870 2.813936 5.029524 15 C 1.747039 4.122783 7.828881 3.029317 4.309739 16 C 5.222598 1.354674 3.584980 3.732063 3.462109 17 C 6.261438 3.611038 3.609139 2.750460 3.658280 18 C 2.535371 6.228462 9.968432 4.402187 5.653410 19 C 6.520800 2.334647 2.342973 4.864077 4.498858 20 C 7.398281 4.104930 2.352436 4.137920 4.651516 21 C 5.973684 3.806134 6.089263 4.213104 1.340199 22 C 1.716439 5.984305 10.140364 5.146965 5.882983 23 C 7.482397 3.586292 1.341979 4.990851 4.980454 24 C 3.982000 7.607256 11.130017 5.192376 6.598452 25 C 7.103093 5.358718 6.590321 4.030714 2.090724 26 C 4.704289 8.694145 12.429103 6.560141 7.734541 27 C 4.972035 8.028659 11.072769 4.900728 6.654049 28 C 6.077263 9.966068 13.533551 7.478243 8.743838 29 C 6.288565 9.389261 12.294185 6.068307 7.800782 30 C 6.761107 10.281468 13.475474 7.269623 8.776218 31 C 8.190990 11.675577 14.740255 8.497025 10.013251 32 H 2.769561 2.323297 6.055478 3.302971 4.109185 33 H 3.307882 3.873642 7.430312 2.591608 2.073605 34 H 3.421678 2.289600 6.338421 3.353478 2.059810 35 H 4.373714 4.944154 6.947449 2.524714 5.193524 36 H 4.778754 3.913563 5.458869 3.100341 5.179617 37 H 3.806132 4.597453 7.070042 3.842745 5.940842 38 H 5.232138 4.595930 6.388153 0.976243 2.456185 39 H 6.478035 4.487078 4.492565 2.333285 3.859424 40 H 6.916141 2.572587 2.607653 5.834664 5.198121 41 H 8.356035 5.187761 2.591623 4.761094 5.448743 42 H 5.871200 3.439411 6.122884 4.886808 2.129362 43 H 2.452216 6.796223 11.098888 6.191216 6.709782 44 H 8.040905 6.359077 7.080983 4.627118 3.131971 45 H 4.434234 8.668523 12.661861 7.058932 7.991836 46 H 4.900543 7.409734 10.152765 3.966546 5.986794 47 H 6.776526 10.823508 14.525019 8.518333 9.655438 48 H 7.110700 9.865521 12.416066 6.217354 8.093938 6 7 8 9 10 6 N 0.000000 7 N 5.091101 0.000000 8 N 6.943937 2.249249 0.000000 9 N 7.608866 10.667331 12.631081 0.000000 10 C 3.221924 2.980872 4.500706 10.364740 0.000000 11 C 2.492924 4.460386 5.940396 10.043059 1.559592 12 C 3.561014 2.435277 3.608054 10.391177 1.545828 13 C 4.666329 3.413798 4.405521 11.811236 1.534891 14 C 3.026513 5.387666 7.027885 10.099294 2.552696 15 C 1.294373 4.905196 6.494145 8.864567 2.558478 16 C 5.506436 4.292005 4.672040 12.901731 2.568706 17 C 5.500311 3.695724 4.729623 12.215322 2.549987 18 C 1.380366 6.003912 7.746035 6.860265 4.438971 19 C 6.836774 5.210043 5.218881 14.201817 3.858688 20 C 6.832776 4.716161 5.267144 13.571429 3.841395 21 C 6.034413 2.196545 1.321286 12.220467 3.606524 22 C 2.310260 6.499732 7.947658 7.763658 4.817703 23 C 7.384755 5.360202 5.474116 14.481930 4.324253 24 C 2.458788 6.709659 8.583349 5.385936 5.545646 25 C 6.394124 1.319677 1.353617 11.693502 4.130883 26 C 3.742613 7.898485 9.660826 4.826412 6.834234 27 C 2.833885 6.489130 8.544306 4.828019 5.596204 28 C 4.876887 8.748266 10.576650 3.505720 7.929545 29 C 4.217169 7.495010 9.563798 3.506777 6.886716 30 C 5.069898 8.570792 10.535077 2.591270 7.955517 31 C 6.469612 9.701337 11.670307 1.157428 9.276424 32 H 3.324954 4.972411 6.095374 10.932456 2.140340 33 H 2.943004 2.741415 4.157402 9.412139 2.159263 34 H 4.036620 3.306757 3.916435 11.069146 2.190084 35 H 2.797774 5.294351 7.174482 9.316019 2.829232 36 H 4.062765 5.511799 6.988102 11.061831 2.770417 37 H 3.260711 6.392102 7.985269 10.147165 3.500217 38 H 3.783968 1.940626 4.073977 9.691611 1.941837 39 H 5.282374 3.550583 4.970851 11.523356 2.715781 40 H 7.563376 6.043112 5.768057 15.035104 4.718910 41 H 7.580679 5.294273 5.856875 13.992297 4.713363 42 H 6.379743 3.225871 2.149358 12.819340 4.014988 43 H 3.352576 7.361446 8.691594 7.730176 5.837372 44 H 7.104008 2.100444 2.149675 11.862842 4.965932 45 H 4.101930 8.321523 9.928290 5.627722 7.128806 46 H 2.453406 5.730411 7.871978 5.646261 4.809171 47 H 5.841965 9.704109 11.456554 3.487292 8.910259 48 H 4.845874 7.616601 9.747308 3.488952 7.208578 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529362 0.000000 14 C 1.531709 3.904517 3.077198 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152116 3.094143 1.391766 3.825871 4.481560 17 C 3.570615 3.639052 1.393805 3.635762 4.923978 18 C 3.676831 4.440473 5.910914 4.280965 2.220089 19 C 4.429687 4.394152 2.446938 4.845314 5.816619 20 C 4.740554 4.799800 2.435483 4.689443 6.171573 21 C 4.906260 2.534604 3.628657 6.128213 5.434297 22 C 3.915983 4.587307 6.197997 4.752701 2.437069 23 C 5.062494 5.077510 2.789383 5.183541 6.521021 24 C 4.943356 5.555353 7.045895 5.336034 3.586066 25 C 5.647309 3.482068 4.227182 6.576378 6.158368 26 C 6.168685 6.700494 8.340289 6.599753 4.727590 27 C 5.221019 5.785599 7.051761 5.389571 4.120840 28 C 7.358860 7.821066 9.440780 7.676082 5.973973 29 C 6.581538 7.050291 8.319511 6.659479 5.504701 30 C 7.539536 7.976952 9.435067 7.705167 6.302077 31 C 8.918547 9.301040 10.737496 9.016318 7.717571 32 H 1.092618 2.820459 2.629914 2.150229 2.108304 33 H 2.801475 1.090914 3.464447 4.148505 2.583264 34 H 2.761980 1.088466 2.830896 4.234244 3.117339 35 H 2.165059 4.180548 3.548286 1.089608 2.745074 36 H 2.173335 4.243958 2.709039 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717124 38 H 3.225624 2.420313 2.734867 3.778453 3.760832 39 H 3.764699 3.876366 2.128195 3.649042 4.958609 40 H 5.137195 5.075627 3.422139 5.619743 6.451415 41 H 5.626342 5.709201 3.420811 5.397541 7.033212 42 H 5.096086 2.872842 3.941533 6.406561 5.613169 43 H 4.950038 5.467474 7.200228 5.791716 3.496165 44 H 6.496048 4.465614 5.023398 7.292469 6.999136 45 H 6.352840 6.887158 8.609810 6.897993 4.855225 46 H 4.568581 5.174281 6.202519 4.638907 3.713052 47 H 8.297401 8.728790 10.425965 8.646578 6.869732 48 H 7.043974 7.472144 8.564490 6.993496 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633057 6.826978 0.000000 19 C 1.381734 2.781346 7.990099 0.000000 20 C 2.750477 1.389601 8.157710 2.421299 0.000000 21 C 3.758097 4.310720 6.812286 4.515559 4.990898 22 C 6.652823 7.302865 1.365149 8.000020 8.562576 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907546 7.806809 1.474515 9.258149 9.173352 25 C 4.882523 4.336146 7.258631 5.549851 5.060488 26 C 9.118970 9.163343 2.508882 10.482211 10.525475 27 C 8.100485 7.582971 2.482649 9.404677 8.955335 28 C 10.311679 10.155816 3.777637 11.668602 11.532151 29 C 9.419432 8.749941 3.760813 10.707162 10.112917 30 C 10.450097 9.974542 4.269020 11.774558 11.348919 31 C 11.799223 11.195629 5.702844 13.109800 12.561115 32 H 2.730336 3.847396 4.308751 3.954214 4.807950 33 H 4.129571 4.489627 3.619946 5.458293 5.741313 34 H 2.886433 4.124116 4.769266 4.158712 5.113069 35 H 4.558241 3.852418 4.094874 5.580396 5.004157 36 H 3.371897 3.011343 5.346890 4.154567 3.853853 37 H 4.539827 4.635415 4.297726 5.500928 5.579138 38 H 4.019240 2.902831 4.940682 5.075032 4.221750 39 H 3.346577 1.082517 6.628942 3.863807 2.145902 40 H 2.150235 3.863638 8.634769 1.082349 3.406734 41 H 3.833451 2.163846 8.932699 3.394930 1.083091 42 H 3.696393 4.807730 7.076367 4.381832 5.368642 43 H 7.572328 8.342220 2.208861 8.907798 9.588273 44 H 5.767011 4.884364 7.970779 6.329755 5.514292 45 H 9.243729 9.554890 2.738302 10.607391 10.889569 46 H 7.335667 6.621391 2.669118 8.596809 7.983882 47 H 11.243932 11.186326 4.651800 12.608710 12.560767 48 H 9.755747 8.829156 4.627757 10.990570 10.160954 21 22 23 24 25 21 C 0.000000 22 C 6.877785 0.000000 23 C 5.057573 8.841447 0.000000 24 C 7.794937 2.536577 9.798867 0.000000 25 C 2.090439 7.684988 5.602182 7.940332 0.000000 26 C 8.856999 3.024695 11.097469 1.399334 9.079439 27 C 7.922850 3.767705 9.755935 1.398602 7.708913 28 C 9.882702 4.405924 12.201030 2.419729 9.891844 29 C 9.052115 4.948739 10.989676 2.419707 8.645834 30 C 9.974031 5.208875 12.155774 2.794668 9.697407 31 C 11.198672 6.619078 13.430806 4.228510 10.770601 32 H 4.946483 4.216075 4.823764 5.691126 6.037482 33 H 3.196434 3.838670 6.118600 4.634749 3.873736 34 H 2.646111 4.602977 5.098837 6.028118 4.138328 35 H 6.405441 4.860636 5.737957 4.898923 6.527632 36 H 6.158874 5.777566 4.330563 6.398320 6.582419 37 H 7.007864 4.626085 5.936662 5.362730 7.594300 38 H 3.697735 5.684352 5.121583 5.621484 3.161266 39 H 4.699162 7.294519 3.367809 7.439057 4.285022 40 H 5.021403 8.493831 2.159851 9.967290 6.293863 41 H 5.777364 9.439229 2.140006 9.853117 5.529353 42 H 1.080589 6.935164 5.160614 8.175292 3.149344 43 H 7.616456 1.079278 9.812366 2.940954 8.493878 44 H 3.134861 8.510264 6.188792 8.512305 1.080665 45 H 9.031866 2.728239 11.339629 2.159879 9.482227 46 H 7.297695 4.030393 8.850716 2.142379 6.971192 47 H 10.747642 5.066261 13.191205 3.402144 10.819003 48 H 9.357825 5.889134 11.141975 3.402305 8.718976 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140783 8.073322 7.518209 8.387592 33 H 5.729848 4.912621 6.821082 6.148374 7.004279 34 H 7.064845 6.465865 8.276929 7.770557 8.591731 35 H 6.222858 4.700760 7.164997 5.885067 7.023182 36 H 7.680223 6.374570 8.740133 7.612977 8.713963 37 H 6.504151 5.571669 7.605254 6.821198 7.746615 38 H 6.953993 5.251499 7.800885 6.323455 7.529355 39 H 8.825438 7.036152 9.710176 8.110583 9.395181 40 H 11.131886 10.222916 12.367277 11.552761 12.563527 41 H 11.230169 9.506860 12.165150 10.587601 11.875887 42 H 9.166791 8.467227 10.273041 9.652196 10.496987 43 H 2.914288 4.308196 4.247705 5.307129 5.285074 44 H 9.651566 8.130437 10.352800 8.945567 10.031734 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323031 3.266363 0.000000 34 H 9.955413 2.609243 1.777474 0.000000 35 H 8.269965 3.056907 4.252496 4.737691 0.000000 36 H 9.998116 2.499120 4.718426 4.534227 1.773728 37 H 9.061809 2.475839 4.855540 4.874941 1.772307 38 H 8.696773 4.038326 2.602126 3.469907 3.476141 39 H 10.547039 4.309730 4.531630 4.586274 3.548056 40 H 13.925687 4.478112 6.132916 4.635860 6.449555 41 H 13.025612 5.787435 6.596934 6.114244 5.568018 42 H 11.768180 4.909021 3.577169 2.545420 6.839471 43 H 6.624426 5.149970 4.681315 5.387640 5.914988 44 H 11.007225 6.968971 4.770273 5.190431 7.125859 45 H 4.580119 6.836557 5.939395 7.089122 6.680791 46 H 4.595369 5.573774 4.417148 5.955143 3.853209 47 H 2.673005 8.950170 7.712418 9.118757 8.180591 48 H 2.673250 8.046659 6.631828 8.289490 6.106303 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979963 4.813310 0.000000 39 H 3.160106 4.704812 2.417809 0.000000 40 H 4.958597 6.145960 6.051970 4.946065 0.000000 41 H 4.520983 6.285809 4.772436 2.497970 4.292602 42 H 6.427934 7.183851 4.527289 5.369726 4.667941 43 H 6.811899 5.585120 6.679990 8.355056 9.333321 44 H 7.265418 8.341871 3.684970 4.668809 7.108459 45 H 7.984103 6.705838 7.484097 9.328883 11.167663 46 H 5.550989 4.970091 4.332523 6.017790 9.468318 47 H 9.722220 8.513529 8.833330 10.767396 13.269056 48 H 7.862496 7.240361 6.401301 8.083109 11.894695 41 42 43 44 45 41 H 0.000000 42 H 6.243840 0.000000 43 H 10.483844 7.600746 0.000000 44 H 5.794007 4.164927 9.321548 0.000000 45 H 11.664746 9.218079 2.254608 10.136925 0.000000 46 H 8.489375 7.909377 4.778118 7.366544 4.288357 47 H 13.215251 11.089542 4.697720 11.287703 2.452660 48 H 10.532403 10.049536 6.327487 8.897939 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747189 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4851967373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 3368 2832. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2359 2252. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000530 -0.000002587 -0.000001915 2 9 0.000000357 -0.000002005 -0.000000429 3 9 -0.000000209 0.000001167 0.000000329 4 8 -0.000000190 0.000001304 0.000000562 5 7 0.000000356 -0.000000825 0.000002868 6 7 0.000000161 0.000000031 -0.000001295 7 7 -0.000000339 0.000000251 0.000003503 8 7 -0.000000093 -0.000000816 0.000004706 9 7 -0.000000469 0.000002065 -0.000000555 10 6 -0.000000096 0.000000165 0.000000195 11 6 0.000000146 -0.000000441 -0.000001390 12 6 -0.000000049 -0.000001029 0.000001252 13 6 -0.000000134 0.000000356 0.000000091 14 6 -0.000000090 0.000000915 -0.000002509 15 6 0.000000243 -0.000001134 -0.000001397 16 6 0.000000052 -0.000000695 -0.000000007 17 6 -0.000000314 0.000001698 0.000000569 18 6 0.000000152 -0.000001118 -0.000001561 19 6 0.000000287 -0.000000441 0.000000152 20 6 -0.000000391 0.000002013 0.000000558 21 6 0.000000186 -0.000001951 0.000003415 22 6 0.000000577 -0.000002531 -0.000001840 23 6 -0.000000269 0.000000968 0.000000103 24 6 0.000000163 -0.000000389 -0.000001283 25 6 -0.000000186 0.000000483 0.000004558 26 6 0.000000257 -0.000001139 -0.000001546 27 6 -0.000000170 0.000000999 -0.000000864 28 6 0.000000136 -0.000000698 -0.000001104 29 6 -0.000000549 0.000001718 -0.000000706 30 6 -0.000000277 0.000000874 -0.000000955 31 6 0.000000138 0.000001660 -0.000000819 32 1 0.000000322 -0.000001126 -0.000001748 33 1 0.000000166 -0.000001273 0.000001184 34 1 0.000000446 -0.000002146 0.000000912 35 1 -0.000000268 0.000001796 -0.000002155 36 1 -0.000000155 0.000001370 -0.000002412 37 1 0.000000010 0.000000631 -0.000003528 38 1 -0.000000308 0.000001334 0.000001634 39 1 -0.000000507 0.000002536 0.000000721 40 1 0.000000216 -0.000001299 -0.000000237 41 1 -0.000000619 0.000003058 0.000000776 42 1 0.000000383 -0.000002570 0.000003260 43 1 0.000000699 -0.000003327 -0.000002001 44 1 -0.000000407 0.000001109 0.000005411 45 1 0.000000513 -0.000002279 -0.000002050 46 1 -0.000000243 0.000001659 -0.000000538 47 1 0.000000326 -0.000001161 -0.000001663 48 1 -0.000000493 0.000002819 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005411 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000099 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 1.96D-11 DEPred=-1.48D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.40994274D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32380 0.67620 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 -0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 -0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 -0.00000 0.00000 2.62597 R31 2.04566 -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 0.000019 0.000004 NO Predicted change in Energy=-3.976438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747307 -1.743824 2.565075 2 9 0 -3.543921 -1.092372 1.743315 3 9 0 -7.012258 -1.094054 -1.394659 4 8 0 -0.864932 0.257824 -1.278701 5 7 0 -2.114340 2.041055 0.697263 6 7 0 1.541054 -1.028287 0.241967 7 7 0 -1.823935 2.732780 -0.429223 8 7 0 -3.466231 3.759423 0.714450 9 7 0 8.629804 0.991802 -1.645814 10 6 0 -1.554003 -0.222504 -0.148051 11 6 0 -0.891255 -1.574426 0.258641 12 6 0 -1.417107 0.803487 1.000073 13 6 0 -3.033840 -0.459028 -0.479761 14 6 0 -0.807067 -2.534099 -0.932188 15 6 0 0.474438 -1.399996 0.874079 16 6 0 -3.958615 -0.880201 0.471248 17 6 0 -3.520144 -0.263904 -1.771322 18 6 0 2.646801 -0.984813 1.067100 19 6 0 -5.295199 -1.101238 0.199448 20 6 0 -4.854825 -0.472619 -2.096983 21 6 0 -3.095994 2.667829 1.360318 22 6 0 2.403132 -1.339567 2.362634 23 6 0 -5.719284 -0.887646 -1.100515 24 6 0 3.942756 -0.568976 0.499847 25 6 0 -2.662301 3.750474 -0.374538 26 6 0 5.123751 -0.629177 1.248020 27 6 0 4.000752 -0.101167 -0.816921 28 6 0 6.329864 -0.228390 0.701842 29 6 0 5.202460 0.301261 -1.373870 30 6 0 6.374302 0.240239 -0.615016 31 6 0 7.622243 0.655959 -1.185739 32 1 0 -1.536909 -2.014335 1.022464 33 1 0 -0.359603 1.030092 1.143005 34 1 0 -1.830300 0.414711 1.928987 35 1 0 -0.148692 -2.126446 -1.698743 36 1 0 -1.794592 -2.698532 -1.367320 37 1 0 -0.410368 -3.498507 -0.607851 38 1 0 -1.055010 1.212108 -1.357855 39 1 0 -2.820802 0.053016 -2.534424 40 1 0 -5.976135 -1.427348 0.974986 41 1 0 -5.224455 -0.319203 -3.103424 42 1 0 -3.498483 2.302298 2.294161 43 1 0 3.089279 -1.380406 3.194725 44 1 0 -2.688791 4.508209 -1.144585 45 1 0 5.108297 -0.998711 2.266743 46 1 0 3.087355 -0.056674 -1.396366 47 1 0 7.239455 -0.279401 1.288838 48 1 0 5.237939 0.664102 -2.394579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417501 0.000000 3 F 8.735705 4.677205 0.000000 4 O 4.623908 4.258239 6.295287 0.000000 5 N 5.099320 3.599486 6.180182 2.940301 0.000000 6 N 2.557119 5.302370 8.708732 3.123345 4.794796 7 N 5.968006 4.723353 6.518851 2.786881 1.353436 8 N 7.173872 4.960294 6.370156 4.795894 2.186479 9 N 9.346068 12.807402 15.782521 9.530137 11.046609 10 C 3.869302 2.879880 5.666231 1.408511 2.480369 11 C 2.834293 3.077868 6.358525 2.391915 3.841879 12 C 3.690896 2.944492 6.375039 2.407375 1.452379 13 C 5.021833 2.367145 4.131357 2.419988 2.912264 14 C 3.907872 4.089898 6.386862 2.813939 5.029524 15 C 1.747038 4.122792 7.828882 3.029314 4.309741 16 C 5.222611 1.354674 3.584979 3.732063 3.462105 17 C 6.261441 3.611038 3.609139 2.750459 3.658283 18 C 2.535371 6.228473 9.968431 4.402181 5.653417 19 C 6.520812 2.334647 2.342973 4.864077 4.498855 20 C 7.398286 4.104930 2.352436 4.137919 4.651519 21 C 5.973700 3.806106 6.089235 4.213097 1.340199 22 C 1.716439 5.984322 10.140370 5.146963 5.882995 23 C 7.482406 3.586292 1.341979 4.990850 4.980454 24 C 3.982000 7.607266 11.130013 5.192369 6.598458 25 C 7.103102 5.358705 6.590313 4.030713 2.090724 26 C 4.704289 8.694159 12.429102 6.560138 7.734561 27 C 4.972034 8.028661 11.072759 4.900714 6.654038 28 C 6.077263 9.966081 13.533548 7.478239 8.743854 29 C 6.288565 9.389262 12.294173 6.068294 7.800772 30 C 6.761106 10.281475 13.475466 7.269615 8.776221 31 C 8.190989 11.675583 14.740244 8.497017 10.013253 32 H 2.769561 2.323304 6.055481 3.302971 4.109182 33 H 3.307891 3.873643 7.430313 2.591605 2.073604 34 H 3.421687 2.289601 6.338429 3.353478 2.059810 35 H 4.373713 4.944154 6.947434 2.524714 5.193524 36 H 4.778750 3.913560 5.458858 3.100349 5.179617 37 H 3.806125 4.597458 7.070036 3.842746 5.940841 38 H 5.232137 4.595929 6.388156 0.976243 2.456185 39 H 6.478034 4.487078 4.492565 2.333283 3.859428 40 H 6.916156 2.572587 2.607652 5.834664 5.198116 41 H 8.356038 5.187761 2.591623 4.761093 5.448748 42 H 5.871221 3.439372 6.122843 4.886799 2.129362 43 H 2.452216 6.796241 11.098896 6.191213 6.709796 44 H 8.040912 6.359067 7.080978 4.627118 3.131972 45 H 4.434233 8.668542 12.661864 7.058932 7.991866 46 H 4.900542 7.409730 10.152751 3.966526 5.986768 47 H 6.776526 10.823524 14.525018 8.518331 9.655463 48 H 7.110699 9.865518 12.416049 6.217337 8.093917 6 7 8 9 10 6 N 0.000000 7 N 5.091098 0.000000 8 N 6.943941 2.249249 0.000000 9 N 7.608866 10.667322 12.631097 0.000000 10 C 3.221922 2.980876 4.500696 10.364736 0.000000 11 C 2.492924 4.460389 5.940388 10.043058 1.559592 12 C 3.561016 2.435276 3.608053 10.391178 1.545828 13 C 4.666327 3.413805 4.405500 11.811230 1.534891 14 C 3.026513 5.387672 7.027872 10.099295 2.552696 15 C 1.294373 4.905196 6.494148 8.864567 2.558478 16 C 5.506438 4.292009 4.672013 12.901730 2.568706 17 C 5.500304 3.695737 4.729602 12.215309 2.549986 18 C 1.380366 6.003912 7.746051 6.860264 4.438971 19 C 6.836775 5.210048 5.218849 14.201814 3.858688 20 C 6.832769 4.716175 5.267118 13.571415 3.841395 21 C 6.034419 2.196545 1.321286 12.220484 3.606514 22 C 2.310260 6.499736 7.947681 7.763657 4.817706 23 C 7.384751 5.360211 5.474085 14.481920 4.324253 24 C 2.458788 6.709657 8.583367 5.385936 5.545645 25 C 6.394124 1.319677 1.353617 11.693504 4.130880 26 C 3.742612 7.898496 9.660864 4.826412 6.834237 27 C 2.833886 6.489110 8.544301 4.828019 5.596197 28 C 4.876887 8.748273 10.576686 3.505721 7.929548 29 C 4.217170 7.494990 9.563795 3.506777 6.886709 30 C 5.069898 8.570786 10.535095 2.591270 7.955515 31 C 6.469612 9.701329 11.670324 1.157428 9.276421 32 H 3.324954 4.972412 6.095362 10.932456 2.140340 33 H 2.943008 2.741407 4.157408 9.412142 2.159262 34 H 4.036621 3.306757 3.916436 11.069147 2.190085 35 H 2.797776 5.294356 7.174470 9.316021 2.829230 36 H 4.062765 5.511809 6.988085 11.061833 2.770418 37 H 3.260710 6.392106 7.985257 10.147164 3.500217 38 H 3.783959 1.940631 4.073973 9.691598 1.941837 39 H 5.282362 3.550599 4.970837 11.523338 2.715781 40 H 7.563379 6.043115 5.768024 15.035103 4.718910 41 H 7.580670 5.294288 5.856852 13.992278 4.713363 42 H 6.379752 3.225871 2.149358 12.819366 4.014974 43 H 3.352576 7.361451 8.691623 7.730175 5.837376 44 H 7.104007 2.100444 2.149675 11.862838 4.965931 45 H 4.101928 8.321544 9.928342 5.627722 7.128813 46 H 2.453409 5.730375 7.871952 5.646261 4.809158 47 H 5.841964 9.704123 11.456602 3.487292 8.910264 48 H 4.845876 7.616569 9.747289 3.488951 7.208567 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904518 3.077195 0.000000 15 C 1.508080 2.906743 3.876380 2.488181 0.000000 16 C 3.152118 3.094144 1.391767 3.825868 4.481565 17 C 3.570613 3.639055 1.393805 3.635755 4.923975 18 C 3.676831 4.440479 5.910915 4.280963 2.220089 19 C 4.429688 4.394153 2.446938 4.845309 5.816622 20 C 4.740552 4.799803 2.435483 4.689434 6.171571 21 C 4.906251 2.534603 3.628635 6.128200 5.434300 22 C 3.915984 4.587317 6.198002 4.752698 2.437069 23 C 5.062494 5.077512 2.789383 5.183533 6.521021 24 C 4.943356 5.555358 7.045893 5.336033 3.586066 25 C 5.647307 3.482067 4.227176 6.576376 6.158369 26 C 6.168683 6.700509 8.340291 6.599745 4.727589 27 C 5.221020 5.785591 7.051753 5.389579 4.120840 28 C 7.358858 7.821079 9.440781 7.676076 5.973972 29 C 6.581539 7.050284 8.319502 6.659487 5.504702 30 C 7.539536 7.976955 9.435062 7.705168 6.302076 31 C 8.918547 9.301042 10.737490 9.016320 7.717571 32 H 1.092618 2.820457 2.629917 2.150229 2.108304 33 H 2.801476 1.090914 3.464447 4.148507 2.583268 34 H 2.761979 1.088466 2.830900 4.234243 3.117341 35 H 2.165059 4.180549 3.548278 1.089608 2.745075 36 H 2.173335 4.243958 2.709036 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717121 38 H 3.225623 2.420311 2.734869 3.778456 3.760827 39 H 3.764695 3.876369 2.128195 3.649034 4.958603 40 H 5.137197 5.075628 3.422139 5.619740 6.451421 41 H 5.626339 5.709205 3.420811 5.397531 7.033208 42 H 5.096074 2.872843 3.941504 6.406542 5.613173 43 H 4.950038 5.467485 7.200234 5.791712 3.496165 44 H 6.496047 4.465614 5.023394 7.292469 6.999136 45 H 6.352837 6.887181 8.609816 6.897978 4.855222 46 H 4.568583 5.174261 6.202506 4.638924 3.713054 47 H 8.297399 8.728808 10.425968 8.646568 6.869731 48 H 7.043976 7.472130 8.564477 6.993509 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633062 6.826973 0.000000 19 C 1.381734 2.781346 7.990103 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758068 4.310700 6.812303 4.515528 4.990875 22 C 6.652833 7.302865 1.365149 8.000030 8.562577 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907550 7.806802 1.474515 9.258151 9.173344 25 C 4.882513 4.336143 7.258638 5.549840 5.060484 26 C 9.118978 9.163338 2.508882 10.482216 10.525470 27 C 8.100481 7.582957 2.482649 9.404672 8.955321 28 C 10.311685 10.155809 3.777637 11.668606 11.532144 29 C 9.419427 8.749926 3.760812 10.707156 10.112901 30 C 10.450097 9.974531 4.269020 11.774556 11.348907 31 C 11.799223 11.195617 5.702844 13.109797 12.561102 32 H 2.730341 3.847397 4.308751 3.954219 4.807952 33 H 4.129572 4.489627 3.619955 5.458294 5.741314 34 H 2.886438 4.124122 4.769272 4.158718 5.113076 35 H 4.558235 3.852404 4.094874 5.580387 5.004141 36 H 3.371892 3.011338 5.346888 4.154559 3.853845 37 H 4.539828 4.635410 4.297721 5.500928 5.579132 38 H 4.019241 2.902835 4.940675 5.075034 4.221754 39 H 3.346577 1.082517 6.628932 3.863807 2.145902 40 H 2.150235 3.863638 8.634776 1.082349 3.406734 41 H 3.833451 2.163846 8.932691 3.394930 1.083091 42 H 3.696353 4.807703 7.076390 4.381788 5.368609 43 H 7.572340 8.342222 2.208861 8.907810 9.588276 44 H 5.767003 4.884364 7.970783 6.329746 5.514292 45 H 9.243740 9.554888 2.738302 10.607400 10.889567 46 H 7.335658 6.621373 2.669118 8.596799 7.983865 47 H 11.243940 11.186321 4.651800 12.608717 12.560762 48 H 9.755739 8.829137 4.627757 10.990560 10.160934 21 22 23 24 25 21 C 0.000000 22 C 6.877809 0.000000 23 C 5.057545 8.841452 0.000000 24 C 7.794955 2.536577 9.798863 0.000000 25 C 2.090439 7.685000 5.602174 7.940338 0.000000 26 C 8.857035 3.024696 11.097469 1.399334 9.079462 27 C 7.922848 3.767704 9.755925 1.398602 7.708898 28 C 9.882737 4.405924 12.201028 2.419729 9.891864 29 C 9.052115 4.948738 10.989664 2.419707 8.645819 30 C 9.974049 5.208874 12.155767 2.794667 9.697410 31 C 11.198689 6.619077 13.430797 4.228509 10.770604 32 H 4.946469 4.216075 4.823767 5.691126 6.037478 33 H 3.196443 3.838683 6.118602 4.634756 3.873735 34 H 2.646112 4.602987 5.098845 6.028122 4.138329 35 H 6.405430 4.860634 5.737944 4.898924 6.527629 36 H 6.158855 5.777563 4.330554 6.398319 6.582417 37 H 7.007852 4.626077 5.936658 5.362726 7.594298 38 H 3.697730 5.684349 5.121586 5.621475 3.161265 39 H 4.699149 7.294515 3.367809 7.439045 4.285023 40 H 5.021371 8.493845 2.159851 9.967294 6.293850 41 H 5.777344 9.439227 2.140006 9.853106 5.529351 42 H 1.080589 6.935195 5.160574 8.175317 3.149344 43 H 7.616486 1.079278 9.812374 2.940953 8.493893 44 H 3.134861 8.510273 6.188787 8.512308 1.080665 45 H 9.031917 2.728240 11.339633 2.159879 9.482262 46 H 7.297674 4.030391 8.850703 2.142379 6.971158 47 H 10.747688 5.066262 13.191205 3.402144 10.819033 48 H 9.357811 5.889133 11.141960 3.402305 8.718947 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806902 6.140784 8.073321 7.518211 8.387592 33 H 5.729866 4.912612 6.821098 6.148366 7.004283 34 H 7.064860 6.465858 8.276941 7.770551 8.591734 35 H 6.222851 4.700771 7.164993 5.885077 7.023184 36 H 7.680215 6.374579 8.740128 7.612986 8.713965 37 H 6.504136 5.571679 7.605241 6.821207 7.746614 38 H 6.953991 5.251478 7.800881 6.323435 7.529343 39 H 8.825428 7.036134 9.710165 8.110564 9.395164 40 H 11.131895 10.222914 12.367285 11.552758 12.563529 41 H 11.230160 9.506843 12.165138 10.587582 11.875871 42 H 9.166835 8.467231 10.273085 9.652202 10.497013 43 H 2.914289 4.308194 4.247705 5.307126 5.285072 44 H 9.651585 8.130418 10.352816 8.945548 10.031733 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323034 3.266361 0.000000 34 H 9.955415 2.609239 1.777474 0.000000 35 H 8.269968 3.056907 4.252500 4.737691 0.000000 36 H 9.998118 2.499119 4.718429 4.534226 1.773728 37 H 9.061809 2.475841 4.855542 4.874940 1.772307 38 H 8.696760 4.038326 2.602118 3.469906 3.476141 39 H 10.547022 4.309730 4.531629 4.586279 3.548040 40 H 13.925688 4.478118 6.132917 4.635865 6.449547 41 H 13.025594 5.787436 6.596934 6.114252 5.568000 42 H 11.768206 4.909003 3.577182 2.545421 6.839456 43 H 6.624425 5.149970 4.681329 5.387652 5.914986 44 H 11.007222 6.968968 4.770271 5.190431 7.125857 45 H 4.580119 6.836554 5.939424 7.089144 6.680778 46 H 4.595369 5.573777 4.417125 5.955125 3.853231 47 H 2.673005 8.950168 7.712440 9.118774 8.180583 48 H 2.673250 8.046662 6.631812 8.289477 6.106320 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979972 4.813311 0.000000 39 H 3.160103 4.704805 2.417815 0.000000 40 H 4.958589 6.145961 6.051970 4.946065 0.000000 41 H 4.520975 6.285801 4.772441 2.497970 4.292602 42 H 6.427907 7.183834 4.527283 5.369706 4.667894 43 H 6.811895 5.585111 6.679987 8.355052 9.333337 44 H 7.265419 8.341870 3.684971 4.668814 7.108449 45 H 7.984089 6.705813 7.484101 9.328876 11.167676 46 H 5.551006 4.970114 4.332491 6.017767 9.468311 47 H 9.722211 8.513511 8.833330 10.767386 13.269066 48 H 7.862510 7.240379 6.401274 8.083087 11.894687 41 42 43 44 45 41 H 0.000000 42 H 6.243810 0.000000 43 H 10.483844 7.600785 0.000000 44 H 5.794010 4.164927 9.321560 0.000000 45 H 11.664741 9.218138 2.254612 10.136957 0.000000 46 H 8.489355 7.909362 4.778115 7.366507 4.288357 47 H 13.215241 11.089597 4.697721 11.287729 2.452660 48 H 10.532380 10.049529 6.327485 8.897904 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747190 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4854907365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1317 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2845 2648. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000562 -0.000002704 -0.000001908 2 9 0.000000433 -0.000002014 -0.000000381 3 9 -0.000000223 0.000001186 0.000000317 4 8 -0.000000211 0.000001328 0.000000552 5 7 0.000000008 -0.000000862 0.000002616 6 7 0.000000092 -0.000000148 -0.000001271 7 7 -0.000000203 0.000000426 0.000003245 8 7 0.000000084 -0.000000957 0.000004841 9 7 -0.000000371 0.000002082 -0.000000549 10 6 -0.000000018 0.000000046 0.000000121 11 6 0.000000094 -0.000000307 -0.000001419 12 6 0.000000188 -0.000001252 0.000001227 13 6 -0.000000069 0.000000380 0.000000259 14 6 -0.000000081 0.000000919 -0.000002455 15 6 0.000000266 -0.000000999 -0.000001512 16 6 0.000000126 -0.000000696 -0.000000012 17 6 -0.000000367 0.000001741 0.000000470 18 6 0.000000267 -0.000001084 -0.000001502 19 6 0.000000067 -0.000000445 -0.000000056 20 6 -0.000000415 0.000002020 0.000000558 21 6 0.000000077 -0.000001485 0.000003645 22 6 0.000000520 -0.000002436 -0.000001815 23 6 -0.000000176 0.000000925 0.000000285 24 6 0.000000139 -0.000000401 -0.000001266 25 6 -0.000000217 0.000000200 0.000004622 26 6 0.000000251 -0.000001129 -0.000001601 27 6 -0.000000157 0.000000996 -0.000000809 28 6 0.000000127 -0.000000508 -0.000001380 29 6 -0.000000274 0.000001639 -0.000000632 30 6 -0.000000150 0.000000890 -0.000000926 31 6 -0.000000246 0.000001549 -0.000000742 32 1 0.000000255 -0.000001163 -0.000001733 33 1 0.000000196 -0.000001240 0.000001264 34 1 0.000000340 -0.000002183 0.000000937 35 1 -0.000000255 0.000001784 -0.000002135 36 1 -0.000000165 0.000001361 -0.000002423 37 1 0.000000019 0.000000615 -0.000003552 38 1 -0.000000333 0.000001408 0.000001602 39 1 -0.000000510 0.000002562 0.000000710 40 1 0.000000260 -0.000001301 -0.000000237 41 1 -0.000000597 0.000003079 0.000000795 42 1 0.000000379 -0.000002606 0.000003247 43 1 0.000000693 -0.000003298 -0.000001987 44 1 -0.000000406 0.000001082 0.000005439 45 1 0.000000493 -0.000002216 -0.000001983 46 1 -0.000000269 0.000001577 -0.000000588 47 1 0.000000274 -0.000001091 -0.000001630 48 1 -0.000000500 0.000002729 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005439 RMS 0.000001478 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 0.000000039 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 8.19D-12 DEPred=-3.98D-11 R=-2.06D-01 Trust test=-2.06D-01 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-3.07076222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77085 0.22915 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 -0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 0.00000 -0.00000 2.49383 R13 2.49687 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-0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 -0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.474947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743832 2.565069 2 9 0 -3.543915 -1.092374 1.743316 3 9 0 -7.012265 -1.094051 -1.394644 4 8 0 -0.864935 0.257817 -1.278710 5 7 0 -2.114333 2.041053 0.697256 6 7 0 1.541052 -1.028290 0.241964 7 7 0 -1.823936 2.732772 -0.429236 8 7 0 -3.466205 3.759436 0.714457 9 7 0 8.629801 0.991818 -1.645801 10 6 0 -1.554004 -0.222508 -0.148057 11 6 0 -0.891256 -1.574431 0.258634 12 6 0 -1.417102 0.803483 1.000065 13 6 0 -3.033842 -0.459030 -0.479762 14 6 0 -0.807068 -2.534104 -0.932195 15 6 0 0.474436 -1.400002 0.874074 16 6 0 -3.958614 -0.880202 0.471251 17 6 0 -3.520151 -0.263907 -1.771321 18 6 0 2.646798 -0.984816 1.067098 19 6 0 -5.295200 -1.101238 0.199456 20 6 0 -4.854834 -0.472620 -2.096977 21 6 0 -3.095971 2.667840 1.360323 22 6 0 2.403128 -1.339573 2.362631 23 6 0 -5.719289 -0.887645 -1.100506 24 6 0 3.942753 -0.568976 0.499849 25 6 0 -2.662290 3.750474 -0.374543 26 6 0 5.123746 -0.629172 1.248024 27 6 0 4.000751 -0.101167 -0.816920 28 6 0 6.329860 -0.228381 0.701849 29 6 0 5.202459 0.301265 -1.373865 30 6 0 6.374299 0.240248 -0.615008 31 6 0 7.622240 0.655971 -1.185728 32 1 0 -1.536911 -2.014340 1.022456 33 1 0 -0.359598 1.030085 1.142995 34 1 0 -1.830296 0.414709 1.928980 35 1 0 -0.148691 -2.126452 -1.698749 36 1 0 -1.794593 -2.698535 -1.367330 37 1 0 -0.410372 -3.498513 -0.607858 38 1 0 -1.055013 1.212100 -1.357865 39 1 0 -2.820811 0.053012 -2.534426 40 1 0 -5.976133 -1.427346 0.974996 41 1 0 -5.224467 -0.319204 -3.103417 42 1 0 -3.498450 2.302316 2.294172 43 1 0 3.089273 -1.380412 3.194723 44 1 0 -2.688784 4.508207 -1.144592 45 1 0 5.108290 -0.998706 2.266747 46 1 0 3.087355 -0.056677 -1.396367 47 1 0 7.239449 -0.279390 1.288847 48 1 0 5.237939 0.664106 -2.394574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417491 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623911 4.258238 6.295288 0.000000 5 N 5.099318 3.599488 6.180183 2.940300 0.000000 6 N 2.557119 5.302363 8.708734 3.123347 4.794789 7 N 5.968008 4.723352 6.518845 2.786878 1.353436 8 N 7.173868 4.960308 6.370179 4.795899 2.186479 9 N 9.346068 12.807394 15.782527 9.530138 11.046593 10 C 3.869302 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358525 2.391915 3.841879 12 C 3.690895 2.944492 6.375038 2.407375 1.452379 13 C 5.021830 2.367145 4.131357 2.419989 2.912265 14 C 3.907872 4.089899 6.386867 2.813937 5.029524 15 C 1.747038 4.122786 7.828881 3.029317 4.309739 16 C 5.222604 1.354674 3.584979 3.732064 3.462107 17 C 6.261440 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228464 9.968430 4.402184 5.653409 19 C 6.520804 2.334647 2.342973 4.864077 4.498856 20 C 7.398283 4.104931 2.352436 4.137921 4.651519 21 C 5.973694 3.806121 6.089256 4.213102 1.340199 22 C 1.716439 5.984311 10.140366 5.146966 5.882989 23 C 7.482400 3.586292 1.341979 4.990851 4.980455 24 C 3.982000 7.607257 11.130014 5.192372 6.598448 25 C 7.103101 5.358710 6.590319 4.030714 2.090724 26 C 4.704288 8.694149 12.429102 6.560140 7.734548 27 C 4.972034 8.028654 11.072764 4.900716 6.654027 28 C 6.077263 9.966071 13.533549 7.478240 8.743840 29 C 6.288565 9.389255 12.294178 6.068296 7.800760 30 C 6.761106 10.281466 13.475470 7.269617 8.776207 31 C 8.190989 11.675574 14.740249 8.497018 10.013238 32 H 2.769560 2.323301 6.055477 3.302971 4.109184 33 H 3.307891 3.873641 7.430313 2.591606 2.073604 34 H 3.421684 2.289599 6.338426 3.353478 2.059811 35 H 4.373711 4.944156 6.947444 2.524713 5.193523 36 H 4.778750 3.913565 5.458865 3.100344 5.179618 37 H 3.806124 4.597457 7.070040 3.842745 5.940842 38 H 5.232141 4.595929 6.388156 0.976243 2.456185 39 H 6.478036 4.487078 4.492565 2.333285 3.859428 40 H 6.916147 2.572587 2.607652 5.834665 5.198119 41 H 8.356036 5.187761 2.591623 4.761095 5.448748 42 H 5.871211 3.439394 6.122873 4.886805 2.129362 43 H 2.452216 6.796230 11.098890 6.191217 6.709790 44 H 8.040913 6.359070 7.080982 4.627118 3.131972 45 H 4.434233 8.668530 12.661862 7.058934 7.991854 46 H 4.900542 7.409725 10.152757 3.966529 5.986759 47 H 6.776526 10.823513 14.525018 8.518333 9.655448 48 H 7.110700 9.865512 12.416057 6.217339 8.093905 6 7 8 9 10 6 N 0.000000 7 N 5.091094 0.000000 8 N 6.943932 2.249248 0.000000 9 N 7.608867 10.667313 12.631068 0.000000 10 C 3.221921 2.980873 4.500702 10.364734 0.000000 11 C 2.492924 4.460387 5.940393 10.043059 1.559592 12 C 3.561009 2.435276 3.608054 10.391166 1.545828 13 C 4.666327 3.413800 4.405514 11.811231 1.534891 14 C 3.026516 5.387668 7.027881 10.099300 2.552696 15 C 1.294373 4.905196 6.494146 8.864567 2.558479 16 C 5.506435 4.292005 4.672029 12.901727 2.568706 17 C 5.500307 3.695730 4.729618 12.215315 2.549987 18 C 1.380366 6.003910 7.746037 6.860264 4.438970 19 C 6.836773 5.210044 5.218869 14.201813 3.858688 20 C 6.832772 4.716167 5.267138 13.571422 3.841396 21 C 6.034409 2.196545 1.321286 12.220456 3.606520 22 C 2.310260 6.499737 7.947668 7.763657 4.817705 23 C 7.384752 5.360205 5.474107 14.481924 4.324253 24 C 2.458788 6.709652 8.583348 5.385936 5.545643 25 C 6.394119 1.319677 1.353617 11.693485 4.130882 26 C 3.742612 7.898491 9.660840 4.826412 6.834235 27 C 2.833886 6.489105 8.544284 4.828019 5.596195 28 C 4.876887 8.748266 10.576659 3.505721 7.929545 29 C 4.217170 7.494983 9.563773 3.506777 6.886707 30 C 5.069898 8.570779 10.535069 2.591270 7.955513 31 C 6.469613 9.701321 11.670296 1.157428 9.276419 32 H 3.324954 4.972411 6.095370 10.932457 2.140340 33 H 2.942998 2.741412 4.157404 9.412127 2.159262 34 H 4.036614 3.306757 3.916436 11.069134 2.190084 35 H 2.797778 5.294352 7.174478 9.316026 2.829231 36 H 4.062767 5.511803 6.988097 11.061837 2.770418 37 H 3.260714 6.392103 7.985265 10.147173 3.500217 38 H 3.783961 1.940628 4.073976 9.691597 1.941836 39 H 5.282368 3.550591 4.970850 11.523347 2.715781 40 H 7.563376 6.043111 5.768044 15.035100 4.718910 41 H 7.580675 5.294281 5.856872 13.992289 4.713364 42 H 6.379740 3.225871 2.149358 12.819332 4.014984 43 H 3.352576 7.361453 8.691608 7.730174 5.837375 44 H 7.104002 2.100444 2.149676 11.862822 4.965932 45 H 4.101928 8.321539 9.928318 5.627722 7.128810 46 H 2.453408 5.730370 7.871940 5.646261 4.809157 47 H 5.841964 9.704117 11.456573 3.487292 8.910261 48 H 4.845876 7.616562 9.747269 3.488951 7.208566 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077198 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391767 3.825871 4.481561 17 C 3.570613 3.639054 1.393805 3.635759 4.923977 18 C 3.676831 4.440472 5.910914 4.280965 2.220089 19 C 4.429687 4.394152 2.446938 4.845313 5.816620 20 C 4.740553 4.799802 2.435483 4.689439 6.171572 21 C 4.906257 2.534603 3.628650 6.128208 5.434297 22 C 3.915984 4.587312 6.197999 4.752699 2.437069 23 C 5.062493 5.077512 2.789383 5.183538 6.521020 24 C 4.943356 5.555349 7.045893 5.336036 3.586066 25 C 5.647308 3.482068 4.227180 6.576378 6.158368 26 C 6.168684 6.700498 8.340290 6.599748 4.727589 27 C 5.221021 5.785582 7.051754 5.389582 4.120841 28 C 7.358859 7.821067 9.440779 7.676080 5.973972 29 C 6.581539 7.050274 8.319503 6.659490 5.504702 30 C 7.539536 7.976944 9.435062 7.705172 6.302076 31 C 8.918548 9.301030 10.737491 9.016324 7.717572 32 H 1.092618 2.820458 2.629915 2.150230 2.108304 33 H 2.801475 1.090914 3.464447 4.148504 2.583265 34 H 2.761979 1.088466 2.830898 4.234243 3.117337 35 H 2.165059 4.180548 3.548284 1.089608 2.745074 36 H 2.173335 4.243958 2.709039 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717122 38 H 3.225623 2.420312 2.734869 3.778454 3.760830 39 H 3.764697 3.876368 2.128195 3.649037 4.958606 40 H 5.137196 5.075627 3.422139 5.619744 6.451417 41 H 5.626340 5.709204 3.420811 5.397536 7.033211 42 H 5.096081 2.872843 3.941524 6.406555 5.613169 43 H 4.950038 5.467481 7.200231 5.791713 3.496165 44 H 6.496048 4.465614 5.023397 7.292469 6.999136 45 H 6.352837 6.887171 8.609814 6.897982 4.855222 46 H 4.568583 5.174253 6.202508 4.638926 3.713054 47 H 8.297400 8.728797 10.425966 8.646572 6.869732 48 H 7.043976 7.472120 8.564479 6.993512 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633057 6.826975 0.000000 19 C 1.381734 2.781346 7.990099 0.000000 20 C 2.750478 1.389601 8.157708 2.421299 0.000000 21 C 3.758086 4.310716 6.812288 4.515548 4.990893 22 C 6.652827 7.302866 1.365150 8.000023 8.562577 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907546 7.806805 1.474515 9.258148 9.173348 25 C 4.882518 4.336147 7.258631 5.549846 5.060489 26 C 9.118972 9.163341 2.508882 10.482212 10.525474 27 C 8.100479 7.582963 2.482649 9.404672 8.955328 28 C 10.311680 10.155813 3.777637 11.668602 11.532148 29 C 9.419426 8.749932 3.760813 10.707156 10.112909 30 C 10.450094 9.974536 4.269020 11.774554 11.348913 31 C 11.799220 11.195623 5.702844 13.109796 12.561109 32 H 2.730338 3.847395 4.308751 3.954215 4.807949 33 H 4.129571 4.489627 3.619945 5.458293 5.741314 34 H 2.886435 4.124119 4.769264 4.158715 5.113073 35 H 4.558240 3.852412 4.094875 5.580394 5.004151 36 H 3.371898 3.011340 5.346889 4.154566 3.853849 37 H 4.539829 4.635412 4.297725 5.500929 5.579135 38 H 4.019240 2.902834 4.940678 5.075033 4.221754 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634770 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696379 4.807724 7.076371 4.381817 5.368635 43 H 7.572333 8.342222 2.208861 8.907803 9.588275 44 H 5.767007 4.884366 7.970778 6.329751 5.514294 45 H 9.243734 9.554890 2.738302 10.607394 10.889569 46 H 7.335657 6.621380 2.669118 8.596801 7.983873 47 H 11.243934 11.186325 4.651800 12.608712 12.560765 48 H 9.755739 8.829145 4.627757 10.990562 10.160944 21 22 23 24 25 21 C 0.000000 22 C 6.877795 0.000000 23 C 5.057565 8.841449 0.000000 24 C 7.794936 2.536577 9.798864 0.000000 25 C 2.090439 7.684996 5.602180 7.940327 0.000000 26 C 8.857011 3.024695 11.097469 1.399334 9.079448 27 C 7.922830 3.767704 9.755929 1.398602 7.708887 28 C 9.882710 4.405924 12.201029 2.419729 9.891849 29 C 9.052094 4.948738 10.989669 2.419707 8.645806 30 C 9.974024 5.208874 12.155769 2.794667 9.697394 31 C 11.198662 6.619077 13.430801 4.228509 10.770586 32 H 4.946477 4.216075 4.823764 5.691126 6.037480 33 H 3.196437 3.838678 6.118601 4.634744 3.873736 34 H 2.646112 4.602981 5.098842 6.028112 4.138329 35 H 6.405437 4.860634 5.737953 4.898926 6.527630 36 H 6.158868 5.777564 4.330560 6.398321 6.582419 37 H 7.007859 4.626079 5.936660 5.362732 7.594300 38 H 3.697734 5.684353 5.121585 5.621477 3.161266 39 H 4.699161 7.294519 3.367809 7.439052 4.285026 40 H 5.021391 8.493836 2.159851 9.967290 6.293857 41 H 5.777361 9.439228 2.140006 9.853113 5.529356 42 H 1.080589 6.935176 5.160603 8.175293 3.149344 43 H 7.616470 1.079278 9.812369 2.940953 8.493888 44 H 3.134861 8.510271 6.188791 8.512300 1.080665 45 H 9.031892 2.728239 11.339630 2.159879 9.482249 46 H 7.297661 4.030391 8.850708 2.142379 6.971151 47 H 10.747659 5.066261 13.191205 3.402144 10.819016 48 H 9.357792 5.889133 11.141966 3.402306 8.718935 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140785 8.073321 7.518211 8.387592 33 H 5.729854 4.912600 6.821084 6.148353 7.004269 34 H 7.064848 6.465848 8.276929 7.770540 8.591722 35 H 6.222854 4.700773 7.164996 5.885080 7.023188 36 H 7.680218 6.374581 8.740131 7.612988 8.713968 37 H 6.504143 5.571685 7.605249 6.821214 7.746621 38 H 6.953992 5.251480 7.800882 6.323435 7.529344 39 H 8.825435 7.036143 9.710172 8.110573 9.395173 40 H 11.131889 10.222912 12.367279 11.552756 12.563525 41 H 11.230166 9.506853 12.165145 10.587593 11.875881 42 H 9.166805 8.467209 10.273052 9.652177 10.496982 43 H 2.914288 4.308194 4.247704 5.307126 5.285072 44 H 9.651575 8.130410 10.352804 8.945537 10.031720 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323019 3.266362 0.000000 34 H 9.955403 2.609241 1.777474 0.000000 35 H 8.269972 3.056907 4.252495 4.737690 0.000000 36 H 9.998122 2.499119 4.718427 4.534227 1.773728 37 H 9.061817 2.475840 4.855540 4.874939 1.772307 38 H 8.696760 4.038326 2.602121 3.469906 3.476140 39 H 10.547031 4.309728 4.531630 4.586278 3.548048 40 H 13.925685 4.478114 6.132916 4.635863 6.449554 41 H 13.025605 5.787433 6.596934 6.114249 5.568010 42 H 11.768174 4.909014 3.577174 2.545421 6.839466 43 H 6.624424 5.149970 4.681324 5.387645 5.914986 44 H 11.007208 6.968969 4.770272 5.190432 7.125858 45 H 4.580119 6.836554 5.939412 7.089133 6.680781 46 H 4.595369 5.573777 4.417114 5.955118 3.853232 47 H 2.673005 8.950169 7.712426 9.118762 8.180586 48 H 2.673250 8.046662 6.631799 8.289467 6.106322 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979967 4.813310 0.000000 39 H 3.160102 4.704808 2.417814 0.000000 40 H 4.958597 6.145963 6.051970 4.946065 0.000000 41 H 4.520979 6.285804 4.772440 2.497970 4.292602 42 H 6.427926 7.183845 4.527287 5.369723 4.667925 43 H 6.811896 5.585113 6.679992 8.355056 9.333327 44 H 7.265419 8.341871 3.684971 4.668815 7.108454 45 H 7.984093 6.705820 7.484103 9.328882 11.167668 46 H 5.551007 4.970118 4.332493 6.017777 9.468311 47 H 9.722215 8.513519 8.833331 10.767393 13.269059 48 H 7.862512 7.240385 6.401275 8.083097 11.894688 41 42 43 44 45 41 H 0.000000 42 H 6.243834 0.000000 43 H 10.483845 7.600762 0.000000 44 H 5.794012 4.164927 9.321558 0.000000 45 H 11.664744 9.218106 2.254610 10.136947 0.000000 46 H 8.489366 7.909346 4.778115 7.366501 4.288357 47 H 13.215248 11.089561 4.697720 11.287715 2.452660 48 H 10.532393 10.049506 6.327485 8.897893 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747188 0.0627368 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4855193900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2085. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2875 1676. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2085. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000619 -0.000002779 -0.000001881 2 9 0.000000366 -0.000002039 -0.000000322 3 9 -0.000000254 0.000001183 0.000000298 4 8 -0.000000287 0.000001321 0.000000555 5 7 0.000000099 -0.000000751 0.000002662 6 7 -0.000000031 -0.000000338 -0.000001320 7 7 -0.000000133 0.000000339 0.000003637 8 7 -0.000000176 -0.000000952 0.000004767 9 7 -0.000000323 0.000002074 -0.000000589 10 6 -0.000000063 0.000000086 0.000000174 11 6 0.000000136 -0.000000379 -0.000001389 12 6 0.000000154 -0.000001065 0.000001255 13 6 -0.000000099 0.000000334 0.000000232 14 6 -0.000000104 0.000000966 -0.000002405 15 6 0.000000249 -0.000000798 -0.000001589 16 6 0.000000206 -0.000000635 -0.000000211 17 6 -0.000000316 0.000001714 0.000000549 18 6 0.000000339 -0.000001016 -0.000001392 19 6 0.000000054 -0.000000461 -0.000000041 20 6 -0.000000352 0.000002033 0.000000523 21 6 0.000000200 -0.000001702 0.000003457 22 6 0.000000487 -0.000002435 -0.000001824 23 6 -0.000000183 0.000000891 0.000000375 24 6 0.000000085 -0.000000396 -0.000001308 25 6 -0.000000141 0.000000279 0.000004538 26 6 0.000000305 -0.000001136 -0.000001582 27 6 -0.000000130 0.000001020 -0.000000842 28 6 0.000000183 -0.000000458 -0.000001545 29 6 -0.000000211 0.000001641 -0.000000574 30 6 -0.000000080 0.000000878 -0.000000890 31 6 -0.000000436 0.000001510 -0.000000637 32 1 0.000000295 -0.000001174 -0.000001758 33 1 0.000000178 -0.000001278 0.000001244 34 1 0.000000390 -0.000002103 0.000000881 35 1 -0.000000247 0.000001780 -0.000002154 36 1 -0.000000166 0.000001364 -0.000002421 37 1 0.000000028 0.000000605 -0.000003566 38 1 -0.000000324 0.000001365 0.000001564 39 1 -0.000000512 0.000002581 0.000000703 40 1 0.000000257 -0.000001300 -0.000000233 41 1 -0.000000603 0.000003078 0.000000786 42 1 0.000000337 -0.000002620 0.000003235 43 1 0.000000686 -0.000003309 -0.000001987 44 1 -0.000000423 0.000001111 0.000005445 45 1 0.000000494 -0.000002231 -0.000001973 46 1 -0.000000283 0.000001591 -0.000000583 47 1 0.000000245 -0.000001115 -0.000001640 48 1 -0.000000512 0.000002730 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005445 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000056 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -1.68D-11 DEPred=-5.47D-12 R= 3.07D+00 Trust test= 3.07D+00 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-6.98413841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30143 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62596 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87883 A3 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 0.00000 0.00000 1.94247 A26 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 -0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 0.00000 0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 0.00000 0.00000 0.00000 0.00000 2.16126 A42 2.13087 -0.00000 0.00000 -0.00000 -0.00000 2.13087 A43 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A46 2.07484 -0.00000 0.00000 -0.00000 -0.00000 2.07484 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 0.00000 -0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 0.00000 0.00000 2.12558 A51 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 0.00000 0.00000 -0.00000 -0.00000 1.92813 A55 2.14383 -0.00000 0.00000 -0.00000 -0.00000 2.14383 A56 2.21121 -0.00000 0.00000 0.00000 0.00000 2.21122 A57 1.92338 -0.00000 0.00000 0.00000 0.00000 1.92338 A58 2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A59 2.24979 0.00000 0.00000 0.00000 0.00000 2.24979 A60 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 A61 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A62 2.13127 -0.00000 0.00000 -0.00000 -0.00000 2.13127 A63 2.12227 0.00000 0.00000 0.00000 0.00000 2.12227 A64 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A66 1.99955 -0.00000 0.00000 0.00000 0.00000 1.99955 A67 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A68 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A69 2.10863 -0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07412 0.00000 0.00000 -0.00000 -0.00000 2.07412 A72 2.10834 0.00000 0.00000 0.00000 0.00000 2.10835 A73 2.07450 -0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A75 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A76 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 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0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.964759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747315 -1.743797 2.565085 2 9 0 -3.543931 -1.092380 1.743307 3 9 0 -7.012241 -1.094063 -1.394698 4 8 0 -0.864925 0.257851 -1.278677 5 7 0 -2.114363 2.041058 0.697288 6 7 0 1.541060 -1.028278 0.241971 7 7 0 -1.823942 2.732801 -0.429182 8 7 0 -3.466293 3.759395 0.714456 9 7 0 8.629817 0.991745 -1.645849 10 6 0 -1.554003 -0.222489 -0.148036 11 6 0 -0.891250 -1.574411 0.258652 12 6 0 -1.417121 0.803494 1.000095 13 6 0 -3.033834 -0.459019 -0.479761 14 6 0 -0.807062 -2.534081 -0.932179 15 6 0 0.474444 -1.399978 0.874087 16 6 0 -3.958615 -0.880203 0.471237 17 6 0 -3.520129 -0.263891 -1.771325 18 6 0 2.646809 -0.984802 1.067102 19 6 0 -5.295196 -1.101248 0.199425 20 6 0 -4.854805 -0.472612 -2.096999 21 6 0 -3.096051 2.667802 1.360322 22 6 0 2.403141 -1.339547 2.362638 23 6 0 -5.719271 -0.887650 -1.100541 24 6 0 3.942765 -0.568977 0.499843 25 6 0 -2.662331 3.750476 -0.374509 26 6 0 5.123758 -0.629156 1.248020 27 6 0 4.000764 -0.101202 -0.816938 28 6 0 6.329873 -0.228383 0.701834 29 6 0 5.202473 0.301213 -1.373894 30 6 0 6.374313 0.240211 -0.615036 31 6 0 7.622255 0.655915 -1.185767 32 1 0 -1.536901 -2.014323 1.022474 33 1 0 -0.359620 1.030108 1.143035 34 1 0 -1.830317 0.414710 1.929005 35 1 0 -0.148694 -2.126424 -1.698738 36 1 0 -1.794589 -2.698521 -1.367306 37 1 0 -0.410354 -3.498488 -0.607846 38 1 0 -1.055005 1.212134 -1.357825 39 1 0 -2.820782 0.053039 -2.534419 40 1 0 -5.976136 -1.427365 0.974955 41 1 0 -5.224427 -0.319192 -3.103442 42 1 0 -3.498558 2.302251 2.294149 43 1 0 3.089289 -1.380385 3.194728 44 1 0 -2.688817 4.508220 -1.144548 45 1 0 5.108302 -0.998662 2.266753 46 1 0 3.087368 -0.056724 -1.396386 47 1 0 7.239462 -0.279379 1.288833 48 1 0 5.237954 0.664026 -2.394612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417517 0.000000 3 F 8.735716 4.677205 0.000000 4 O 4.623897 4.258238 6.295286 0.000000 5 N 5.099313 3.599480 6.180178 2.940300 0.000000 6 N 2.557119 5.302382 8.708730 3.123342 4.794815 7 N 5.967992 4.723355 6.518862 2.786886 1.353436 8 N 7.173873 4.960270 6.370113 4.795885 2.186479 9 N 9.346069 12.807424 15.782511 9.530139 11.046663 10 C 3.869298 2.879879 5.666231 1.408511 2.480368 11 C 2.834294 3.077869 6.358524 2.391915 3.841878 12 C 3.690890 2.944490 6.375039 2.407375 1.452378 13 C 5.021836 2.367145 4.131357 2.419988 2.912260 14 C 3.907876 4.089888 6.386848 2.813947 5.029523 15 C 1.747039 4.122803 7.828884 3.029307 4.309746 16 C 5.222621 1.354675 3.584980 3.732063 3.462100 17 C 6.261441 3.611038 3.609139 2.750459 3.658281 18 C 2.535371 6.228491 9.968432 4.402175 5.653437 19 C 6.520825 2.334647 2.342973 4.864076 4.498850 20 C 7.398290 4.104930 2.352436 4.137919 4.651516 21 C 5.973703 3.806080 6.089197 4.213088 1.340199 22 C 1.716439 5.984340 10.140377 5.146952 5.883003 23 C 7.482415 3.586292 1.341979 4.990850 4.980450 24 C 3.982001 7.607284 11.130011 5.192365 6.598489 25 C 7.103093 5.358695 6.590300 4.030709 2.090724 26 C 4.704289 8.694177 12.429101 6.560129 7.734581 27 C 4.972035 8.028681 11.072753 4.900719 6.654091 28 C 6.077264 9.966101 13.533545 7.478232 8.743883 29 C 6.288566 9.389283 12.294164 6.068300 7.800830 30 C 6.761107 10.281496 13.475459 7.269615 8.776267 31 C 8.190990 11.675604 14.740236 8.497018 10.013304 32 H 2.769562 2.323305 6.055488 3.302972 4.109175 33 H 3.307882 3.873644 7.430313 2.591602 2.073604 34 H 3.421686 2.289602 6.338433 3.353478 2.059810 35 H 4.373719 4.944144 6.947409 2.524719 5.193525 36 H 4.778752 3.913541 5.458840 3.100366 5.179616 37 H 3.806130 4.597454 7.070028 3.842750 5.940841 38 H 5.232123 4.595929 6.388158 0.976243 2.456185 39 H 6.478030 4.487078 4.492564 2.333284 3.859428 40 H 6.916172 2.572587 2.607653 5.834664 5.198111 41 H 8.356040 5.187761 2.591623 4.761093 5.448746 42 H 5.871230 3.439332 6.122786 4.886786 2.129362 43 H 2.452215 6.796262 11.098906 6.191202 6.709804 44 H 8.040902 6.359060 7.080971 4.627116 3.131971 45 H 4.434235 8.668559 12.661867 7.058919 7.991871 46 H 4.900543 7.409750 10.152743 3.966539 5.986833 47 H 6.776527 10.823543 14.525016 8.518322 9.655485 48 H 7.110700 9.865539 12.416038 6.217348 8.093987 6 7 8 9 10 6 N 0.000000 7 N 5.091110 0.000000 8 N 6.943964 2.249249 0.000000 9 N 7.608866 10.667363 12.631184 0.000000 10 C 3.221927 2.980881 4.500684 10.364748 0.000000 11 C 2.492924 4.460393 5.940378 10.043057 1.559592 12 C 3.561036 2.435275 3.608053 10.391219 1.545829 13 C 4.666328 3.413813 4.405474 11.811234 1.534891 14 C 3.026508 5.387681 7.027857 10.099281 2.552696 15 C 1.294373 4.905196 6.494153 8.864566 2.558478 16 C 5.506443 4.292014 4.671982 12.901740 2.568706 17 C 5.500298 3.695749 4.729571 12.215300 2.549986 18 C 1.380366 6.003920 7.746082 6.860264 4.438975 19 C 6.836778 5.210056 5.218812 14.201819 3.858688 20 C 6.832762 4.716187 5.267080 13.571401 3.841395 21 C 6.034444 2.196546 1.321286 12.220566 3.606501 22 C 2.310259 6.499731 7.947702 7.763659 4.817705 23 C 7.384749 5.360222 5.474044 14.481914 4.324253 24 C 2.458788 6.709674 8.583414 5.385936 5.545651 25 C 6.394140 1.319677 1.353617 11.693567 4.130876 26 C 3.742613 7.898499 9.660903 4.826412 6.834240 27 C 2.833884 6.489154 8.544373 4.828019 5.596210 28 C 4.876887 8.748286 10.576738 3.505720 7.929552 29 C 4.217168 7.495039 9.563877 3.506777 6.886723 30 C 5.069897 8.570819 10.535167 2.591270 7.955525 31 C 6.469612 9.701367 11.670404 1.157428 9.276432 32 H 3.324954 4.972412 6.095346 10.932455 2.140340 33 H 2.943034 2.741399 4.157416 9.412191 2.159262 34 H 4.036642 3.306756 3.916435 11.069190 2.190086 35 H 2.797775 5.294365 7.174457 9.316010 2.829228 36 H 4.062763 5.511824 6.988063 11.061821 2.770421 37 H 3.260697 6.392113 7.985243 10.147135 3.500217 38 H 3.783959 1.940637 4.073966 9.691611 1.941837 39 H 5.282353 3.550612 4.970811 11.523322 2.715781 40 H 7.563384 6.043121 5.767986 15.035112 4.718909 41 H 7.580660 5.294302 5.856813 13.992256 4.713363 42 H 6.379781 3.225871 2.149358 12.819457 4.014957 43 H 3.352576 7.361444 8.691648 7.730178 5.837375 44 H 7.104020 2.100445 2.149675 11.862899 4.965929 45 H 4.101930 8.321532 9.928364 5.627722 7.128811 46 H 2.453406 5.730437 7.872033 5.646261 4.809177 47 H 5.841965 9.704128 11.456648 3.487292 8.910266 48 H 4.845874 7.616635 9.747386 3.488951 7.208584 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531709 3.904519 3.077187 0.000000 15 C 1.508080 2.906749 3.876380 2.488181 0.000000 16 C 3.152118 3.094143 1.391766 3.825857 4.481570 17 C 3.570612 3.639055 1.393806 3.635748 4.923973 18 C 3.676831 4.440498 5.910917 4.280960 2.220089 19 C 4.429688 4.394153 2.446938 4.845295 5.816627 20 C 4.740551 4.799803 2.435483 4.689423 6.171568 21 C 4.906241 2.534603 3.628607 6.128183 5.434308 22 C 3.915983 4.587325 6.198004 4.752697 2.437069 23 C 5.062493 5.077513 2.789384 5.183520 6.521023 24 C 4.943355 5.555385 7.045896 5.336026 3.586066 25 C 5.647303 3.482066 4.227167 6.576373 6.158370 26 C 6.168684 6.700526 8.340293 6.599745 4.727590 27 C 5.221018 5.785634 7.051758 5.389561 4.120839 28 C 7.358859 7.821102 9.440782 7.676072 5.973973 29 C 6.581537 7.050329 8.319507 6.659468 5.504700 30 C 7.539535 7.976991 9.435066 7.705156 6.302076 31 C 8.918546 9.301080 10.737494 9.016306 7.717571 32 H 1.092618 2.820450 2.629922 2.150229 2.108305 33 H 2.801478 1.090914 3.464446 4.148513 2.583276 34 H 2.761979 1.088466 2.830903 4.234241 3.117350 35 H 2.165059 4.180554 3.548264 1.089608 2.745077 36 H 2.173335 4.243959 2.709029 1.091597 3.443627 37 H 2.164290 4.701713 4.017141 1.092084 2.717119 38 H 3.225623 2.420311 2.734870 3.778463 3.760821 39 H 3.764695 3.876370 2.128195 3.649032 4.958597 40 H 5.137196 5.075627 3.422139 5.619725 6.451427 41 H 5.626338 5.709205 3.420811 5.397521 7.033204 42 H 5.096058 2.872843 3.941466 6.406517 5.613183 43 H 4.950038 5.467492 7.200238 5.791712 3.496165 44 H 6.496046 4.465613 5.023389 7.292469 6.999136 45 H 6.352840 6.887186 8.609816 6.897986 4.855225 46 H 4.568580 5.174314 6.202513 4.638898 3.713051 47 H 8.297400 8.728826 10.425968 8.646567 6.869732 48 H 7.043972 7.472183 8.564483 6.993484 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366684 0.000000 18 C 6.633071 6.826968 0.000000 19 C 1.381735 2.781346 7.990111 0.000000 20 C 2.750477 1.389601 8.157701 2.421299 0.000000 21 C 3.758036 4.310671 6.812337 4.515491 4.990840 22 C 6.652844 7.302863 1.365149 8.000042 8.562577 23 C 2.360180 2.382279 8.642882 1.383970 1.382927 24 C 7.907559 7.806795 1.474515 9.258157 9.173337 25 C 4.882502 4.336133 7.258655 5.549828 5.060472 26 C 9.118987 9.163331 2.508882 10.482224 10.525463 27 C 8.100491 7.582951 2.482649 9.404677 8.955312 28 C 10.311694 10.155801 3.777638 11.668613 11.532135 29 C 9.419437 8.749919 3.760812 10.707160 10.112890 30 C 10.450107 9.974523 4.269020 11.774562 11.348896 31 C 11.799232 11.195608 5.702844 13.109803 12.561089 32 H 2.730346 3.847404 4.308752 3.954225 4.807959 33 H 4.129572 4.489626 3.619979 5.458295 5.741313 34 H 2.886441 4.124125 4.769294 4.158721 5.113079 35 H 4.558219 3.852385 4.094875 5.580367 5.004118 36 H 3.371874 3.011336 5.346886 4.154537 3.853836 37 H 4.539823 4.635407 4.297710 5.500920 5.579126 38 H 4.019241 2.902837 4.940671 5.075035 4.221757 39 H 3.346577 1.082517 6.628923 3.863807 2.145902 40 H 2.150235 3.863638 8.634787 1.082349 3.406734 41 H 3.833451 2.163846 8.932683 3.394930 1.083091 42 H 3.696306 4.807663 7.076432 4.381733 5.368561 43 H 7.572353 8.342220 2.208861 8.907825 9.588277 44 H 5.766997 4.884360 7.970796 6.329739 5.514286 45 H 9.243749 9.554882 2.738303 10.607410 10.889562 46 H 7.335668 6.621368 2.669118 8.596803 7.983855 47 H 11.243949 11.186313 4.651800 12.608724 12.560752 48 H 9.755749 8.829130 4.627756 10.990563 10.160921 21 22 23 24 25 21 C 0.000000 22 C 6.877834 0.000000 23 C 5.057507 8.841458 0.000000 24 C 7.795004 2.536578 9.798863 0.000000 25 C 2.090439 7.685006 5.602162 7.940369 0.000000 26 C 8.857076 3.024696 11.097469 1.399334 9.079480 27 C 7.922918 3.767705 9.755922 1.398602 7.708956 28 C 9.882790 4.405925 12.201026 2.419729 9.891894 29 C 9.052193 4.948740 10.989659 2.419707 8.645885 30 C 9.974118 5.208876 12.155763 2.794668 9.697461 31 C 11.198766 6.619079 13.430792 4.228510 10.770662 32 H 4.946452 4.216075 4.823774 5.691125 6.037471 33 H 3.196453 3.838690 6.118601 4.634791 3.873735 34 H 2.646112 4.603001 5.098849 6.028152 4.138328 35 H 6.405417 4.860638 5.737920 4.898921 6.527626 36 H 6.158831 5.777562 4.330537 6.398314 6.582415 37 H 7.007838 4.626073 5.936650 5.362709 7.594295 38 H 3.697724 5.684338 5.121588 5.621476 3.161263 39 H 4.699125 7.294507 3.367809 7.439033 4.285016 40 H 5.021334 8.493860 2.159851 9.967305 6.293838 41 H 5.777310 9.439224 2.140006 9.853094 5.529340 42 H 1.080589 6.935231 5.160519 8.175375 3.149344 43 H 7.616515 1.079278 9.812382 2.940954 8.493899 44 H 3.134861 8.510274 6.188780 8.512334 1.080665 45 H 9.031943 2.728240 11.339635 2.159879 9.482263 46 H 7.297751 4.030393 8.850698 2.142379 6.971230 47 H 10.747735 5.066262 13.191204 3.402144 10.819054 48 H 9.357900 5.889134 11.141952 3.402306 8.719031 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140782 8.073322 7.518208 8.387591 33 H 5.729888 4.912668 6.821127 6.148423 7.004328 34 H 7.064881 6.465901 8.276969 7.770596 8.591772 35 H 6.222856 4.700755 7.164993 5.885060 7.023175 36 H 7.680216 6.374565 8.740125 7.612971 8.713955 37 H 6.504129 5.571645 7.605228 6.821172 7.746588 38 H 6.953984 5.251496 7.800878 6.323454 7.529352 39 H 8.825415 7.036123 9.710150 8.110551 9.395150 40 H 11.131907 10.222922 12.367296 11.552765 12.563538 41 H 11.230148 9.506827 12.165123 10.587563 11.875853 42 H 9.166889 8.467306 10.273150 9.652286 10.497092 43 H 2.914289 4.308197 4.247707 5.307130 5.285075 44 H 9.651597 8.130473 10.352840 8.945612 10.031780 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323081 3.266356 0.000000 34 H 9.955456 2.609232 1.777474 0.000000 35 H 8.269957 3.056907 4.252511 4.737693 0.000000 36 H 9.998107 2.499116 4.718434 4.534221 1.773728 37 H 9.061781 2.475843 4.855547 4.874938 1.772307 38 H 8.696771 4.038326 2.602114 3.469906 3.476146 39 H 10.547007 4.309736 4.531628 4.586282 3.548024 40 H 13.925697 4.478123 6.132918 4.635868 6.449527 41 H 13.025573 5.787443 6.596933 6.114256 5.567975 42 H 11.768293 4.908977 3.577197 2.545421 6.839436 43 H 6.624428 5.149971 4.681335 5.387665 5.914990 44 H 11.007278 6.968964 4.770268 5.190431 7.125858 45 H 4.580118 6.836558 5.939430 7.089156 6.680791 46 H 4.595369 5.573773 4.417193 5.955175 3.853203 47 H 2.673005 8.950169 7.712461 9.118797 8.180587 48 H 2.673249 8.046658 6.631878 8.289529 6.106294 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979987 4.813315 0.000000 39 H 3.160112 4.704805 2.417818 0.000000 40 H 4.958565 6.145953 6.051971 4.946065 0.000000 41 H 4.520970 6.285795 4.772444 2.497970 4.292602 42 H 6.427868 7.183811 4.527275 5.369675 4.667837 43 H 6.811894 5.585107 6.679975 8.355044 9.333356 44 H 7.265424 8.341871 3.684971 4.668811 7.108441 45 H 7.984097 6.705819 7.484086 9.328864 11.167690 46 H 5.550986 4.970070 4.332522 6.017758 9.468317 47 H 9.722211 8.513503 8.833323 10.767371 13.269078 48 H 7.862490 7.240335 6.401303 8.083074 11.894693 41 42 43 44 45 41 H 0.000000 42 H 6.243763 0.000000 43 H 10.483842 7.600827 0.000000 44 H 5.794004 4.164927 9.321561 0.000000 45 H 11.664732 9.218178 2.254610 10.136952 0.000000 46 H 8.489339 7.909440 4.778118 7.366577 4.288357 47 H 13.215226 11.089659 4.697721 11.287744 2.452659 48 H 10.532359 10.049622 6.327488 8.897988 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747195 0.0627364 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4852630711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000001 -0.000000 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.89D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3187 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3159 599. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000463 -0.000002636 -0.000002139 2 9 0.000000377 -0.000001972 -0.000000521 3 9 -0.000000221 0.000001172 0.000000369 4 8 -0.000000225 0.000001244 0.000000484 5 7 -0.000000115 -0.000001114 0.000002801 6 7 0.000000449 0.000000047 -0.000001292 7 7 -0.000000260 0.000000362 0.000003089 8 7 0.000000244 -0.000000766 0.000004659 9 7 -0.000000318 0.000002132 -0.000000588 10 6 0.000000045 0.000000056 0.000000223 11 6 0.000000039 -0.000000178 -0.000001407 12 6 0.000000194 -0.000001107 0.000001190 13 6 -0.000000128 0.000000451 -0.000000047 14 6 -0.000000004 0.000000815 -0.000002589 15 6 0.000000157 -0.000001269 -0.000001128 16 6 -0.000000051 -0.000000817 0.000000349 17 6 -0.000000317 0.000001760 0.000000568 18 6 -0.000000093 -0.000001225 -0.000001718 19 6 0.000000293 -0.000000421 0.000000132 20 6 -0.000000526 0.000001988 0.000000628 21 6 0.000000407 -0.000001734 0.000003706 22 6 0.000000644 -0.000002406 -0.000001677 23 6 -0.000000158 0.000001013 -0.000000048 24 6 0.000000230 -0.000000378 -0.000001280 25 6 -0.000000513 0.000000463 0.000004732 26 6 0.000000362 -0.000001140 -0.000001593 27 6 -0.000000198 0.000001056 -0.000000890 28 6 0.000000057 -0.000000606 -0.000001182 29 6 -0.000000288 0.000001637 -0.000000586 30 6 -0.000000113 0.000000981 -0.000001110 31 6 -0.000000327 0.000001476 -0.000000660 32 1 0.000000304 -0.000001150 -0.000001767 33 1 0.000000168 -0.000001211 0.000001328 34 1 0.000000325 -0.000002275 0.000000903 35 1 -0.000000257 0.000001814 -0.000002120 36 1 -0.000000145 0.000001368 -0.000002422 37 1 -0.000000006 0.000000638 -0.000003525 38 1 -0.000000287 0.000001402 0.000001666 39 1 -0.000000478 0.000002536 0.000000743 40 1 0.000000212 -0.000001316 -0.000000265 41 1 -0.000000623 0.000003072 0.000000796 42 1 0.000000346 -0.000002567 0.000003246 43 1 0.000000720 -0.000003265 -0.000002006 44 1 -0.000000363 0.000001064 0.000005391 45 1 0.000000457 -0.000002235 -0.000001990 46 1 -0.000000253 0.000001580 -0.000000548 47 1 0.000000283 -0.000001088 -0.000001648 48 1 -0.000000506 0.000002748 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005391 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000080 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 3.55D-11 DEPred=-2.96D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.22646342D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43253 0.56747 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30143 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62596 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 -0.00000 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3.14047 -0.00000 -0.00000 0.00000 -0.00000 3.14047 D116 0.00007 -0.00000 0.00000 -0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 -0.00000 0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00176 0.00000 0.00000 -0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.434864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747308 -1.743814 2.565076 2 9 0 -3.543922 -1.092380 1.743311 3 9 0 -7.012254 -1.094058 -1.394670 4 8 0 -0.864931 0.257834 -1.278695 5 7 0 -2.114348 2.041055 0.697272 6 7 0 1.541056 -1.028284 0.241967 7 7 0 -1.823941 2.732785 -0.429210 8 7 0 -3.466245 3.759418 0.714460 9 7 0 8.629810 0.991781 -1.645824 10 6 0 -1.554004 -0.222499 -0.148048 11 6 0 -0.891253 -1.574421 0.258641 12 6 0 -1.417112 0.803488 1.000079 13 6 0 -3.033839 -0.459025 -0.479762 14 6 0 -0.807065 -2.534092 -0.932189 15 6 0 0.474440 -1.399990 0.874079 16 6 0 -3.958615 -0.880204 0.471244 17 6 0 -3.520141 -0.263899 -1.771323 18 6 0 2.646803 -0.984808 1.067100 19 6 0 -5.295198 -1.101244 0.199441 20 6 0 -4.854821 -0.472615 -2.096987 21 6 0 -3.096008 2.667823 1.360325 22 6 0 2.403133 -1.339559 2.362634 23 6 0 -5.719281 -0.887648 -1.100523 24 6 0 3.942758 -0.568976 0.499846 25 6 0 -2.662310 3.750475 -0.374525 26 6 0 5.123751 -0.629161 1.248023 27 6 0 4.000758 -0.101186 -0.816930 28 6 0 6.329865 -0.228379 0.701843 29 6 0 5.202467 0.301236 -1.373880 30 6 0 6.374306 0.240229 -0.615021 31 6 0 7.622248 0.655942 -1.185747 32 1 0 -1.536906 -2.014333 1.022463 33 1 0 -0.359610 1.030095 1.143015 34 1 0 -1.830307 0.414708 1.928992 35 1 0 -0.148692 -2.126437 -1.698745 36 1 0 -1.794590 -2.698528 -1.367320 37 1 0 -0.410363 -3.498500 -0.607854 38 1 0 -1.055010 1.212117 -1.357846 39 1 0 -2.820798 0.053026 -2.534423 40 1 0 -5.976134 -1.427358 0.974976 41 1 0 -5.224449 -0.319197 -3.103428 42 1 0 -3.498499 2.302287 2.294164 43 1 0 3.089280 -1.380396 3.194726 44 1 0 -2.688800 4.508214 -1.144570 45 1 0 5.108294 -0.998679 2.266753 46 1 0 3.087363 -0.056705 -1.396378 47 1 0 7.239454 -0.279379 1.288843 48 1 0 5.237948 0.664061 -2.394595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417502 0.000000 3 F 8.735707 4.677205 0.000000 4 O 4.623904 4.258238 6.295287 0.000000 5 N 5.099314 3.599485 6.180181 2.940300 0.000000 6 N 2.557119 5.302372 8.708732 3.123345 4.794802 7 N 5.967999 4.723354 6.518852 2.786881 1.353436 8 N 7.173868 4.960293 6.370152 4.795893 2.186479 9 N 9.346068 12.807409 15.782520 9.530139 11.046629 10 C 3.869299 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077867 6.358525 2.391915 3.841878 12 C 3.690891 2.944491 6.375038 2.407375 1.452379 13 C 5.021832 2.367145 4.131357 2.419988 2.912263 14 C 3.907874 4.089893 6.386859 2.813942 5.029524 15 C 1.747039 4.122793 7.828882 3.029312 4.309742 16 C 5.222611 1.354674 3.584980 3.732063 3.462104 17 C 6.261440 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228476 9.968431 4.402180 5.653422 19 C 6.520813 2.334647 2.342973 4.864077 4.498854 20 C 7.398286 4.104930 2.352436 4.137920 4.651517 21 C 5.973696 3.806105 6.089231 4.213096 1.340199 22 C 1.716439 5.984324 10.140371 5.146959 5.882994 23 C 7.482407 3.586292 1.341979 4.990851 4.980453 24 C 3.982000 7.607269 11.130013 5.192369 6.598468 25 C 7.103096 5.358705 6.590312 4.030712 2.090724 26 C 4.704289 8.694161 12.429102 6.560135 7.734563 27 C 4.972035 8.028667 11.072760 4.900719 6.654061 28 C 6.077263 9.966084 13.533548 7.478237 8.743861 29 C 6.288565 9.389269 12.294173 6.068300 7.800796 30 C 6.761106 10.281480 13.475465 7.269617 8.776238 31 C 8.190989 11.675589 14.740244 8.497019 10.013271 32 H 2.769561 2.323302 6.055483 3.302972 4.109180 33 H 3.307884 3.873642 7.430313 2.591605 2.073604 34 H 3.421684 2.289600 6.338428 3.353478 2.059810 35 H 4.373715 4.944150 6.947428 2.524716 5.193524 36 H 4.778752 3.913554 5.458854 3.100354 5.179617 37 H 3.806128 4.597455 7.070035 3.842747 5.940841 38 H 5.232131 4.595929 6.388157 0.976243 2.456185 39 H 6.478033 4.487078 4.492565 2.333285 3.859427 40 H 6.916158 2.572587 2.607653 5.834664 5.198115 41 H 8.356038 5.187761 2.591623 4.761094 5.448746 42 H 5.871218 3.439369 6.122836 4.886797 2.129362 43 H 2.452216 6.796244 11.098897 6.191209 6.709795 44 H 8.040906 6.359067 7.080978 4.627117 3.131971 45 H 4.434234 8.668542 12.661864 7.058926 7.991860 46 H 4.900543 7.409738 10.152752 3.966536 5.986799 47 H 6.776526 10.823526 14.525017 8.518328 9.655464 48 H 7.110700 9.865526 12.416050 6.217346 8.093949 6 7 8 9 10 6 N 0.000000 7 N 5.091102 0.000000 8 N 6.943947 2.249249 0.000000 9 N 7.608866 10.667340 12.631124 0.000000 10 C 3.221924 2.980877 4.500695 10.364741 0.000000 11 C 2.492924 4.460390 5.940387 10.043058 1.559592 12 C 3.561023 2.435276 3.608053 10.391193 1.545828 13 C 4.666327 3.413805 4.405497 11.811233 1.534891 14 C 3.026512 5.387673 7.027871 10.099290 2.552696 15 C 1.294373 4.905196 6.494149 8.864566 2.558478 16 C 5.506439 4.292009 4.672010 12.901734 2.568706 17 C 5.500303 3.695738 4.729598 12.215309 2.549987 18 C 1.380366 6.003915 7.746057 6.860264 4.438972 19 C 6.836775 5.210049 5.218846 14.201816 3.858688 20 C 6.832768 4.716175 5.267113 13.571414 3.841395 21 C 6.034426 2.196545 1.321286 12.220509 3.606512 22 C 2.310260 6.499733 7.947682 7.763658 4.817705 23 C 7.384751 5.360212 5.474081 14.481920 4.324253 24 C 2.458788 6.709664 8.583378 5.385936 5.545648 25 C 6.394129 1.319677 1.353617 11.693526 4.130879 26 C 3.742613 7.898494 9.660867 4.826412 6.834237 27 C 2.833885 6.489132 8.544329 4.828019 5.596204 28 C 4.876887 8.748276 10.576694 3.505721 7.929549 29 C 4.217169 7.495014 9.563825 3.506777 6.886716 30 C 5.069898 8.570800 10.535116 2.591270 7.955519 31 C 6.469612 9.701345 11.670348 1.157428 9.276426 32 H 3.324954 4.972411 6.095360 10.932456 2.140340 33 H 2.943016 2.741407 4.157408 9.412160 2.159262 34 H 4.036628 3.306757 3.916436 11.069163 2.190085 35 H 2.797776 5.294357 7.174469 9.316017 2.829230 36 H 4.062765 5.511812 6.988083 11.061829 2.770419 37 H 3.260705 6.392107 7.985256 10.147153 3.500217 38 H 3.783961 1.940631 4.073972 9.691605 1.941837 39 H 5.282362 3.550599 4.970833 11.523337 2.715781 40 H 7.563380 6.043116 5.768021 15.035106 4.718909 41 H 7.580669 5.294289 5.856846 13.992275 4.713363 42 H 6.379759 3.225871 2.149358 12.819392 4.014973 43 H 3.352576 7.361447 8.691623 7.730176 5.837375 44 H 7.104011 2.100444 2.149675 11.862861 4.965930 45 H 4.101929 8.321534 9.928334 5.627722 7.128810 46 H 2.453407 5.730408 7.871989 5.646261 4.809169 47 H 5.841964 9.704121 11.456605 3.487292 8.910263 48 H 4.845875 7.616602 9.747330 3.488951 7.208577 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904518 3.077193 0.000000 15 C 1.508080 2.906744 3.876380 2.488181 0.000000 16 C 3.152118 3.094143 1.391766 3.825864 4.481565 17 C 3.570613 3.639054 1.393805 3.635754 4.923975 18 C 3.676831 4.440484 5.910916 4.280962 2.220089 19 C 4.429688 4.394152 2.446938 4.845305 5.816623 20 C 4.740552 4.799802 2.435483 4.689432 6.171571 21 C 4.906250 2.534603 3.628632 6.128198 5.434302 22 C 3.915984 4.587317 6.198002 4.752699 2.437069 23 C 5.062493 5.077512 2.789383 5.183530 6.521022 24 C 4.943356 5.555367 7.045895 5.336031 3.586066 25 C 5.647306 3.482067 4.227175 6.576376 6.158369 26 C 6.168684 6.700511 8.340291 6.599747 4.727590 27 C 5.221019 5.785609 7.051757 5.389571 4.120840 28 C 7.358859 7.821084 9.440781 7.676076 5.973972 29 C 6.581538 7.050303 8.319506 6.659478 5.504701 30 C 7.539535 7.976968 9.435065 7.705163 6.302076 31 C 8.918547 9.301056 10.737493 9.016314 7.717571 32 H 1.092618 2.820454 2.629918 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148509 2.583270 34 H 2.761979 1.088466 2.830900 4.234242 3.117343 35 H 2.165059 4.180550 3.548275 1.089608 2.745076 36 H 2.173335 4.243958 2.709034 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717121 38 H 3.225623 2.420312 2.734870 3.778458 3.760826 39 H 3.764696 3.876368 2.128195 3.649035 4.958602 40 H 5.137196 5.075627 3.422139 5.619735 6.451421 41 H 5.626339 5.709204 3.420811 5.397530 7.033208 42 H 5.096072 2.872843 3.941500 6.406539 5.613176 43 H 4.950038 5.467485 7.200234 5.791713 3.496165 44 H 6.496047 4.465613 5.023394 7.292469 6.999136 45 H 6.352839 6.887176 8.609814 6.897985 4.855224 46 H 4.568582 5.174286 6.202512 4.638910 3.713053 47 H 8.297400 8.728810 10.425967 8.646570 6.869732 48 H 7.043974 7.472154 8.564483 6.993497 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633063 6.826972 0.000000 19 C 1.381734 2.781346 7.990104 0.000000 20 C 2.750477 1.389601 8.157705 2.421299 0.000000 21 C 3.758065 4.310696 6.812310 4.515524 4.990871 22 C 6.652834 7.302864 1.365149 8.000031 8.562577 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907552 7.806801 1.474515 9.258152 9.173344 25 C 4.882512 4.336141 7.258641 5.549840 5.060482 26 C 9.118979 9.163336 2.508882 10.482217 10.525469 27 C 8.100486 7.582959 2.482649 9.404675 8.955322 28 C 10.311686 10.155808 3.777637 11.668607 11.532143 29 C 9.419432 8.749927 3.760813 10.707159 10.112901 30 C 10.450101 9.974531 4.269020 11.774558 11.348906 31 C 11.799226 11.195617 5.702844 13.109800 12.561101 32 H 2.730341 3.847399 4.308751 3.954219 4.807954 33 H 4.129571 4.489626 3.619961 5.458294 5.741313 34 H 2.886437 4.124121 4.769279 4.158717 5.113075 35 H 4.558230 3.852400 4.094875 5.580381 5.004136 36 H 3.371887 3.011339 5.346888 4.154553 3.853844 37 H 4.539826 4.635410 4.297718 5.500925 5.579132 38 H 4.019241 2.902836 4.940674 5.075034 4.221755 39 H 3.346577 1.082517 6.628931 3.863807 2.145902 40 H 2.150235 3.863638 8.634778 1.082349 3.406734 41 H 3.833451 2.163846 8.932690 3.394930 1.083091 42 H 3.696349 4.807698 7.076399 4.381782 5.368603 43 H 7.572342 8.342221 2.208861 8.907812 9.588276 44 H 5.767003 4.884363 7.970786 6.329747 5.514291 45 H 9.243740 9.554886 2.738302 10.607401 10.889566 46 H 7.335664 6.621376 2.669118 8.596803 7.983866 47 H 11.243941 11.186320 4.651800 12.608718 12.560760 48 H 9.755745 8.829140 4.627757 10.990564 10.160935 21 22 23 24 25 21 C 0.000000 22 C 6.877811 0.000000 23 C 5.057540 8.841453 0.000000 24 C 7.794968 2.536577 9.798864 0.000000 25 C 2.090439 7.684999 5.602172 7.940347 0.000000 26 C 8.857039 3.024695 11.097469 1.399334 9.079461 27 C 7.922874 3.767705 9.755926 1.398602 7.708923 28 C 9.882746 4.405924 12.201028 2.419729 9.891869 29 C 9.052143 4.948739 10.989666 2.419707 8.645848 30 C 9.974069 5.208875 12.155767 2.794668 9.697428 31 C 11.198712 6.619078 13.430798 4.228509 10.770624 32 H 4.946467 4.216075 4.823769 5.691126 6.037476 33 H 3.196443 3.838682 6.118601 4.634767 3.873735 34 H 2.646112 4.602990 5.098844 6.028132 4.138329 35 H 6.405428 4.860637 5.737938 4.898923 6.527629 36 H 6.158852 5.777564 4.330550 6.398318 6.582418 37 H 7.007850 4.626077 5.936656 5.362721 7.594298 38 H 3.697730 5.684345 5.121587 5.621477 3.161265 39 H 4.699145 7.294513 3.367809 7.439044 4.285021 40 H 5.021368 8.493847 2.159851 9.967297 6.293850 41 H 5.777339 9.439226 2.140006 9.853105 5.529349 42 H 1.080589 6.935199 5.160567 8.175331 3.149344 43 H 7.616488 1.079278 9.812375 2.940953 8.493891 44 H 3.134861 8.510271 6.188787 8.512316 1.080665 45 H 9.031911 2.728239 11.339632 2.159879 9.482252 46 H 7.297708 4.030392 8.850705 2.142379 6.971194 47 H 10.747692 5.066262 13.191204 3.402144 10.819032 48 H 9.357847 5.889134 11.141961 3.402305 8.718986 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140783 8.073322 7.518210 8.387591 33 H 5.729869 4.912636 6.821105 6.148390 7.004299 34 H 7.064864 6.465876 8.276948 7.770570 8.591748 35 H 6.222855 4.700762 7.164994 5.885069 7.023181 36 H 7.680218 6.374572 8.740129 7.612978 8.713961 37 H 6.504137 5.571664 7.605240 6.821191 7.746604 38 H 6.953988 5.251490 7.800881 6.323447 7.529349 39 H 8.825426 7.036135 9.710162 8.110565 9.395164 40 H 11.131897 10.222917 12.367287 11.552761 12.563532 41 H 11.230158 9.506842 12.165136 10.587580 11.875869 42 H 9.166842 8.467257 10.273096 9.652231 10.497034 43 H 2.914289 4.308196 4.247705 5.307128 5.285073 44 H 9.651584 8.130443 10.352820 8.945577 10.031750 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323051 3.266359 0.000000 34 H 9.955430 2.609237 1.777474 0.000000 35 H 8.269964 3.056907 4.252503 4.737692 0.000000 36 H 9.998114 2.499118 4.718430 4.534224 1.773728 37 H 9.061798 2.475841 4.855543 4.874939 1.772307 38 H 8.696767 4.038326 2.602118 3.469906 3.476143 39 H 10.547021 4.309732 4.531629 4.586279 3.548038 40 H 13.925691 4.478118 6.132917 4.635864 6.449541 41 H 13.025591 5.787438 6.596934 6.114251 5.567995 42 H 11.768230 4.908999 3.577183 2.545421 6.839454 43 H 6.624426 5.149970 4.681327 5.387654 5.914988 44 H 11.007243 6.968967 4.770270 5.190431 7.125858 45 H 4.580119 6.836556 5.939418 7.089142 6.680787 46 H 4.595369 5.573775 4.417157 5.955149 3.853215 47 H 2.673005 8.950169 7.712442 9.118779 8.180587 48 H 2.673250 8.046660 6.631841 8.289500 6.106306 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979976 4.813312 0.000000 39 H 3.160108 4.704807 2.417816 0.000000 40 H 4.958582 6.145958 6.051971 4.946065 0.000000 41 H 4.520976 6.285801 4.772442 2.497970 4.292602 42 H 6.427902 7.183831 4.527282 5.369702 4.667889 43 H 6.811895 5.585112 6.679983 8.355050 9.333340 44 H 7.265421 8.341871 3.684971 4.668813 7.108449 45 H 7.984096 6.705822 7.484094 9.328873 11.167677 46 H 5.550994 4.970092 4.332511 6.017770 9.468315 47 H 9.722214 8.513512 8.833327 10.767383 13.269067 48 H 7.862499 7.240357 6.401292 8.083088 11.894692 41 42 43 44 45 41 H 0.000000 42 H 6.243804 0.000000 43 H 10.483844 7.600789 0.000000 44 H 5.794009 4.164927 9.321557 0.000000 45 H 11.664739 9.218135 2.254609 10.136945 0.000000 46 H 8.489355 7.909395 4.778117 7.366542 4.288357 47 H 13.215238 11.089604 4.697720 11.287727 2.452660 48 H 10.532379 10.049565 6.327487 8.897944 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747191 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4853404638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2776. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2430 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2234. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1624 970. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000594 -0.000002696 -0.000001909 2 9 0.000000381 -0.000002030 -0.000000318 3 9 -0.000000234 0.000001173 0.000000317 4 8 -0.000000278 0.000001295 0.000000538 5 7 -0.000000003 -0.000000896 0.000002831 6 7 0.000000192 -0.000000220 -0.000001351 7 7 0.000000008 0.000000451 0.000003410 8 7 -0.000000071 -0.000001048 0.000004692 9 7 -0.000000492 0.000002012 -0.000000521 10 6 -0.000000037 0.000000067 0.000000162 11 6 0.000000068 -0.000000319 -0.000001436 12 6 0.000000193 -0.000001116 0.000001225 13 6 -0.000000107 0.000000369 0.000000202 14 6 -0.000000076 0.000000937 -0.000002463 15 6 0.000000186 -0.000000943 -0.000001424 16 6 0.000000069 -0.000000665 -0.000000186 17 6 -0.000000294 0.000001732 0.000000590 18 6 0.000000187 -0.000001060 -0.000001481 19 6 0.000000156 -0.000000450 0.000000007 20 6 -0.000000425 0.000002012 0.000000550 21 6 0.000000174 -0.000001618 0.000003495 22 6 0.000000535 -0.000002447 -0.000001796 23 6 -0.000000173 0.000000914 0.000000301 24 6 0.000000146 -0.000000378 -0.000001300 25 6 -0.000000342 0.000000384 0.000004671 26 6 0.000000245 -0.000001129 -0.000001592 27 6 -0.000000196 0.000000986 -0.000000781 28 6 0.000000118 -0.000000569 -0.000001227 29 6 -0.000000420 0.000001624 -0.000000701 30 6 -0.000000239 0.000000848 -0.000000874 31 6 0.000000129 0.000001694 -0.000000881 32 1 0.000000310 -0.000001182 -0.000001752 33 1 0.000000192 -0.000001249 0.000001273 34 1 0.000000374 -0.000002150 0.000000886 35 1 -0.000000254 0.000001787 -0.000002140 36 1 -0.000000153 0.000001363 -0.000002422 37 1 0.000000023 0.000000609 -0.000003551 38 1 -0.000000300 0.000001371 0.000001601 39 1 -0.000000499 0.000002582 0.000000708 40 1 0.000000247 -0.000001310 -0.000000259 41 1 -0.000000612 0.000003080 0.000000778 42 1 0.000000339 -0.000002621 0.000003188 43 1 0.000000680 -0.000003300 -0.000002011 44 1 -0.000000386 0.000001087 0.000005430 45 1 0.000000485 -0.000002201 -0.000001980 46 1 -0.000000261 0.000001573 -0.000000582 47 1 0.000000294 -0.000001077 -0.000001640 48 1 -0.000000475 0.000002726 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005430 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000071 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 1.36D-12 DEPred=-3.43D-11 R=-3.97D-02 Trust test=-3.97D-02 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.27911950D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42459 0.57541 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 0.00000 -0.00000 1.84483 R7 2.55762 0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 -0.00000 0.00000 -0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R22 2.06153 0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 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-3.13974 -0.00000 -0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.342000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747307 -1.743803 2.565075 2 9 0 -3.543922 -1.092390 1.743305 3 9 0 -7.012251 -1.094060 -1.394678 4 8 0 -0.864931 0.257847 -1.278690 5 7 0 -2.114357 2.041054 0.697284 6 7 0 1.541059 -1.028281 0.241964 7 7 0 -1.823949 2.732791 -0.429194 8 7 0 -3.466261 3.759412 0.714478 9 7 0 8.629820 0.991752 -1.645832 10 6 0 -1.554005 -0.222494 -0.148046 11 6 0 -0.891251 -1.574416 0.258637 12 6 0 -1.417118 0.803487 1.000086 13 6 0 -3.033839 -0.459022 -0.479764 14 6 0 -0.807060 -2.534082 -0.932198 15 6 0 0.474441 -1.399985 0.874076 16 6 0 -3.958614 -0.880209 0.471239 17 6 0 -3.520140 -0.263889 -1.771324 18 6 0 2.646805 -0.984803 1.067098 19 6 0 -5.295196 -1.101251 0.199434 20 6 0 -4.854820 -0.472608 -2.096990 21 6 0 -3.096020 2.667815 1.360338 22 6 0 2.403133 -1.339550 2.362633 23 6 0 -5.719279 -0.887649 -1.100528 24 6 0 3.942762 -0.568976 0.499844 25 6 0 -2.662323 3.750478 -0.374505 26 6 0 5.123748 -0.629128 1.248034 27 6 0 4.000769 -0.101225 -0.816945 28 6 0 6.329864 -0.228353 0.701852 29 6 0 5.202480 0.301190 -1.373897 30 6 0 6.374313 0.240215 -0.615026 31 6 0 7.622257 0.655920 -1.185754 32 1 0 -1.536903 -2.014332 1.022457 33 1 0 -0.359616 1.030098 1.143024 34 1 0 -1.830313 0.414702 1.928996 35 1 0 -0.148690 -2.126422 -1.698752 36 1 0 -1.794586 -2.698520 -1.367328 37 1 0 -0.410354 -3.498490 -0.607867 38 1 0 -1.055013 1.212130 -1.357836 39 1 0 -2.820798 0.053042 -2.534421 40 1 0 -5.976132 -1.427371 0.974967 41 1 0 -5.224447 -0.319185 -3.103430 42 1 0 -3.498513 2.302271 2.294174 43 1 0 3.089278 -1.380387 3.194726 44 1 0 -2.688815 4.508220 -1.144546 45 1 0 5.108286 -0.998612 2.266775 46 1 0 3.087379 -0.056768 -1.396403 47 1 0 7.239448 -0.279328 1.288862 48 1 0 5.237967 0.663984 -2.394622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417498 0.000000 3 F 8.735705 4.677205 0.000000 4 O 4.623899 4.258238 6.295288 0.000000 5 N 5.099305 3.599485 6.180179 2.940300 0.000000 6 N 2.557119 5.302374 8.708733 3.123348 4.794810 7 N 5.967990 4.723354 6.518852 2.786881 1.353436 8 N 7.173858 4.960292 6.370147 4.795893 2.186479 9 N 9.346069 12.807416 15.782525 9.530147 11.046654 10 C 3.869295 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077865 6.358525 2.391915 3.841878 12 C 3.690882 2.944490 6.375037 2.407375 1.452379 13 C 5.021829 2.367145 4.131357 2.419989 2.912262 14 C 3.907878 4.089890 6.386857 2.813943 5.029524 15 C 1.747039 4.122793 7.828882 3.029311 4.309743 16 C 5.222608 1.354675 3.584980 3.732063 3.462103 17 C 6.261438 3.611038 3.609139 2.750461 3.658280 18 C 2.535371 6.228477 9.968432 4.402180 5.653427 19 C 6.520811 2.334648 2.342973 4.864077 4.498853 20 C 7.398284 4.104930 2.352436 4.137921 4.651516 21 C 5.973687 3.806104 6.089227 4.213096 1.340199 22 C 1.716439 5.984322 10.140370 5.146956 5.882991 23 C 7.482405 3.586292 1.341979 4.990851 4.980451 24 C 3.982001 7.607272 11.130015 5.192372 6.598479 25 C 7.103086 5.358704 6.590309 4.030711 2.090724 26 C 4.704289 8.694159 12.429101 6.560132 7.734556 27 C 4.972035 8.028677 11.072764 4.900732 6.654098 28 C 6.077263 9.966084 13.533548 7.478236 8.743861 29 C 6.288566 9.389279 12.294178 6.068313 7.800835 30 C 6.761107 10.281486 13.475469 7.269623 8.776258 31 C 8.190991 11.675595 14.740248 8.497026 10.013295 32 H 2.769561 2.323300 6.055483 3.302972 4.109179 33 H 3.307874 3.873641 7.430312 2.591605 2.073604 34 H 3.421675 2.289599 6.338427 3.353478 2.059811 35 H 4.373720 4.944146 6.947424 2.524716 5.193524 36 H 4.778754 3.913549 5.458852 3.100358 5.179617 37 H 3.806135 4.597453 7.070035 3.842748 5.940841 38 H 5.232125 4.595929 6.388158 0.976243 2.456185 39 H 6.478031 4.487078 4.492565 2.333286 3.859426 40 H 6.916155 2.572587 2.607653 5.834664 5.198114 41 H 8.356036 5.187761 2.591623 4.761095 5.448745 42 H 5.871209 3.439367 6.122831 4.886797 2.129362 43 H 2.452215 6.796242 11.098896 6.191206 6.709791 44 H 8.040896 6.359067 7.080975 4.627117 3.131971 45 H 4.434234 8.668536 12.661863 7.058919 7.991836 46 H 4.900544 7.409752 10.152758 3.966559 5.986855 47 H 6.776526 10.823523 14.525016 8.518324 9.655455 48 H 7.110701 9.865540 12.416057 6.217365 8.094003 6 7 8 9 10 6 N 0.000000 7 N 5.091110 0.000000 8 N 6.943956 2.249249 0.000000 9 N 7.608866 10.667367 12.631159 0.000000 10 C 3.221928 2.980877 4.500694 10.364750 0.000000 11 C 2.492924 4.460390 5.940386 10.043058 1.559592 12 C 3.561030 2.435276 3.608053 10.391212 1.545828 13 C 4.666330 3.413805 4.405495 11.811240 1.534891 14 C 3.026509 5.387674 7.027870 10.099282 2.552696 15 C 1.294373 4.905196 6.494149 8.864567 2.558478 16 C 5.506441 4.292009 4.672008 12.901740 2.568706 17 C 5.500305 3.695737 4.729594 12.215315 2.549987 18 C 1.380366 6.003919 7.746063 6.860265 4.438974 19 C 6.836777 5.210049 5.218843 14.201822 3.858688 20 C 6.832770 4.716175 5.267109 13.571419 3.841395 21 C 6.034434 2.196545 1.321286 12.220539 3.606511 22 C 2.310259 6.499729 7.947679 7.763659 4.817703 23 C 7.384752 5.360212 5.474076 14.481925 4.324253 24 C 2.458788 6.709674 8.583392 5.385937 5.545651 25 C 6.394137 1.319677 1.353617 11.693560 4.130879 26 C 3.742614 7.898486 9.660860 4.826412 6.834235 27 C 2.833883 6.489171 8.544373 4.828019 5.596217 28 C 4.876888 8.748275 10.576696 3.505721 7.929549 29 C 4.217168 7.495056 9.563873 3.506777 6.886729 30 C 5.069898 8.570821 10.535142 2.591270 7.955526 31 C 6.469612 9.701370 11.670380 1.157428 9.276434 32 H 3.324954 4.972411 6.095358 10.932455 2.140340 33 H 2.943026 2.741406 4.157409 9.412181 2.159263 34 H 4.036635 3.306757 3.916435 11.069181 2.190085 35 H 2.797775 5.294358 7.174468 9.316010 2.829229 36 H 4.062763 5.511815 6.988082 11.061822 2.770421 37 H 3.260699 6.392108 7.985255 10.147137 3.500217 38 H 3.783965 1.940632 4.073972 9.691620 1.941837 39 H 5.282364 3.550598 4.970829 11.523343 2.715782 40 H 7.563381 6.043116 5.768018 15.035112 4.718909 41 H 7.580670 5.294288 5.856841 13.992279 4.713363 42 H 6.379767 3.225871 2.149358 12.819422 4.014971 43 H 3.352576 7.361442 8.691620 7.730178 5.837372 44 H 7.104019 2.100444 2.149675 11.862897 4.965930 45 H 4.101932 8.321509 9.928306 5.627722 7.128803 46 H 2.453404 5.730469 7.872054 5.646261 4.809189 47 H 5.841966 9.704110 11.456593 3.487292 8.910261 48 H 4.845873 7.616662 9.747398 3.488952 7.208594 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529362 0.000000 14 C 1.531709 3.904518 3.077192 0.000000 15 C 1.508080 2.906745 3.876380 2.488181 0.000000 16 C 3.152117 3.094142 1.391766 3.825862 4.481565 17 C 3.570614 3.639054 1.393806 3.635755 4.923975 18 C 3.676832 4.440489 5.910917 4.280962 2.220089 19 C 4.429687 4.394152 2.446938 4.845303 5.816623 20 C 4.740553 4.799802 2.435483 4.689432 6.171570 21 C 4.906249 2.534603 3.628630 6.128197 5.434303 22 C 3.915983 4.587314 6.198000 4.752700 2.437069 23 C 5.062493 5.077511 2.789383 5.183529 6.521022 24 C 4.943356 5.555376 7.045897 5.336028 3.586066 25 C 5.647306 3.482067 4.227173 6.576375 6.158369 26 C 6.168686 6.700506 8.340290 6.599754 4.727591 27 C 5.221018 5.785638 7.051767 5.389555 4.120839 28 C 7.358860 7.821085 9.440781 7.676079 5.973973 29 C 6.581536 7.050331 8.319516 6.659463 5.504700 30 C 7.539536 7.976983 9.435070 7.705157 6.302076 31 C 8.918547 9.301073 10.737499 9.016307 7.717571 32 H 1.092618 2.820453 2.629918 2.150229 2.108304 33 H 2.801477 1.090914 3.464446 4.148510 2.583271 34 H 2.761979 1.088466 2.830900 4.234242 3.117344 35 H 2.165059 4.180551 3.548273 1.089608 2.745077 36 H 2.173335 4.243959 2.709034 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717120 38 H 3.225623 2.420312 2.734870 3.778460 3.760825 39 H 3.764698 3.876368 2.128195 3.649037 4.958603 40 H 5.137195 5.075626 3.422139 5.619732 6.451421 41 H 5.626340 5.709203 3.420811 5.397530 7.033208 42 H 5.096071 2.872842 3.941497 6.406537 5.613176 43 H 4.950038 5.467481 7.200232 5.791715 3.496165 44 H 6.496047 4.465613 5.023392 7.292469 6.999136 45 H 6.352843 6.887159 8.609810 6.898001 4.855227 46 H 4.568578 5.174330 6.202527 4.638882 3.713051 47 H 8.297402 8.728803 10.425965 8.646579 6.869733 48 H 7.043972 7.472193 8.564497 6.993474 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633064 6.826974 0.000000 19 C 1.381734 2.781346 7.990105 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758063 4.310693 6.812316 4.515521 4.990867 22 C 6.652833 7.302863 1.365149 8.000030 8.562576 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907555 7.806804 1.474515 9.258155 9.173346 25 C 4.882511 4.336138 7.258646 5.549838 5.060479 26 C 9.118977 9.163336 2.508882 10.482216 10.525469 27 C 8.100494 7.582966 2.482649 9.404682 8.955327 28 C 10.311686 10.155809 3.777638 11.668608 11.532143 29 C 9.419441 8.749935 3.760813 10.707167 10.112908 30 C 10.450106 9.974535 4.269020 11.774563 11.348910 31 C 11.799232 11.195622 5.702845 13.109805 12.561105 32 H 2.730340 3.847400 4.308751 3.954219 4.807955 33 H 4.129571 4.489626 3.619967 5.458293 5.741313 34 H 2.886437 4.124121 4.769283 4.158716 5.113074 35 H 4.558227 3.852398 4.094876 5.580378 5.004133 36 H 3.371884 3.011341 5.346888 4.154550 3.853845 37 H 4.539825 4.635412 4.297714 5.500925 5.579133 38 H 4.019241 2.902836 4.940676 5.075035 4.221755 39 H 3.346577 1.082517 6.628933 3.863807 2.145902 40 H 2.150235 3.863638 8.634779 1.082349 3.406734 41 H 3.833451 2.163846 8.932691 3.394930 1.083091 42 H 3.696345 4.807694 7.076405 4.381778 5.368598 43 H 7.572340 8.342219 2.208861 8.907811 9.588274 44 H 5.767002 4.884361 7.970791 6.329745 5.514288 45 H 9.243735 9.554883 2.738303 10.607397 10.889564 46 H 7.335677 6.621388 2.669118 8.596814 7.983875 47 H 11.243939 11.186318 4.651800 12.608716 12.560759 48 H 9.755757 8.829151 4.627757 10.990574 10.160943 21 22 23 24 25 21 C 0.000000 22 C 6.877809 0.000000 23 C 5.057537 8.841452 0.000000 24 C 7.794980 2.536578 9.798866 0.000000 25 C 2.090439 7.684995 5.602170 7.940359 0.000000 26 C 8.857033 3.024695 11.097469 1.399334 9.079454 27 C 7.922914 3.767706 9.755932 1.398602 7.708966 28 C 9.882747 4.405924 12.201028 2.419729 9.891869 29 C 9.052186 4.948740 10.989672 2.419707 8.645895 30 C 9.974093 5.208876 12.155771 2.794668 9.697453 31 C 11.198740 6.619079 13.430802 4.228510 10.770654 32 H 4.946465 4.216075 4.823769 5.691125 6.037475 33 H 3.196444 3.838679 6.118600 4.634778 3.873735 34 H 2.646112 4.602988 5.098843 6.028141 4.138328 35 H 6.405427 4.860640 5.737935 4.898922 6.527628 36 H 6.158851 5.777565 4.330549 6.398316 6.582418 37 H 7.007849 4.626079 5.936656 5.362713 7.594297 38 H 3.697730 5.684341 5.121587 5.621483 3.161265 39 H 4.699142 7.294512 3.367809 7.439047 4.285018 40 H 5.021365 8.493846 2.159851 9.967299 6.293848 41 H 5.777335 9.439225 2.140006 9.853106 5.529346 42 H 1.080589 6.935198 5.160562 8.175344 3.149344 43 H 7.616485 1.079278 9.812374 2.940954 8.493886 44 H 3.134861 8.510267 6.188784 8.512328 1.080665 45 H 9.031886 2.728238 11.339630 2.159880 9.482224 46 H 7.297767 4.030394 8.850713 2.142379 6.971260 47 H 10.747682 5.066261 13.191203 3.402144 10.819020 48 H 9.357907 5.889136 11.141970 3.402306 8.719054 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140781 8.073323 7.518207 8.387591 33 H 5.729863 4.912670 6.821105 6.148423 7.004317 34 H 7.064860 6.465902 8.276949 7.770596 8.591763 35 H 6.222864 4.700746 7.165000 5.885053 7.023176 36 H 7.680224 6.374559 8.740133 7.612965 8.713956 37 H 6.504144 5.571636 7.605242 6.821164 7.746591 38 H 6.953983 5.251514 7.800880 6.323471 7.529361 39 H 8.825426 7.036143 9.710163 8.110573 9.395168 40 H 11.131896 10.222924 12.367287 11.552768 12.563536 41 H 11.230158 9.506847 12.165136 10.587585 11.875872 42 H 9.166836 8.467295 10.273098 9.652272 10.497058 43 H 2.914287 4.308199 4.247705 5.307131 5.285075 44 H 9.651576 8.130488 10.352820 8.945626 10.031777 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323071 3.266358 0.000000 34 H 9.955447 2.609235 1.777474 0.000000 35 H 8.269958 3.056907 4.252505 4.737692 0.000000 36 H 9.998108 2.499117 4.718432 4.534223 1.773728 37 H 9.061783 2.475842 4.855544 4.874939 1.772307 38 H 8.696781 4.038326 2.602118 3.469906 3.476143 39 H 10.547026 4.309734 4.531629 4.586279 3.548037 40 H 13.925696 4.478117 6.132916 4.635863 6.449537 41 H 13.025595 5.787439 6.596933 6.114251 5.567993 42 H 11.768258 4.908996 3.577184 2.545421 6.839452 43 H 6.624428 5.149970 4.681323 5.387651 5.914992 44 H 11.007275 6.968966 4.770270 5.190431 7.125858 45 H 4.580119 6.836560 5.939396 7.089125 6.680805 46 H 4.595369 5.573771 4.417210 5.955187 3.853183 47 H 2.673005 8.950171 7.712434 9.118772 8.180598 48 H 2.673250 8.046657 6.631887 8.289536 6.106282 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979980 4.813313 0.000000 39 H 3.160112 4.704809 2.417816 0.000000 40 H 4.958578 6.145957 6.051971 4.946065 0.000000 41 H 4.520977 6.285803 4.772442 2.497970 4.292602 42 H 6.427899 7.183829 4.527282 5.369699 4.667884 43 H 6.811896 5.585113 6.679979 8.355049 9.333338 44 H 7.265423 8.341871 3.684971 4.668810 7.108448 45 H 7.984111 6.705844 7.484079 9.328871 11.167673 46 H 5.550971 4.970048 4.332551 6.017782 9.468325 47 H 9.722222 8.513522 8.833320 10.767382 13.269065 48 H 7.862479 7.240319 6.401327 8.083099 11.894702 41 42 43 44 45 41 H 0.000000 42 H 6.243799 0.000000 43 H 10.483842 7.600787 0.000000 44 H 5.794005 4.164927 9.321552 0.000000 45 H 11.664738 9.218111 2.254604 10.136917 0.000000 46 H 8.489362 7.909450 4.778120 7.366611 4.288357 47 H 13.215238 11.089595 4.697719 11.287714 2.452659 48 H 10.532386 10.049621 6.327490 8.898017 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747195 0.0627365 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4851062242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2681. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2430 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2681. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2359 2252. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000527 -0.000002739 -0.000002009 2 9 0.000000323 -0.000002019 -0.000000409 3 9 -0.000000173 0.000001190 0.000000363 4 8 -0.000000301 0.000001212 0.000000495 5 7 0.000000159 -0.000000984 0.000002849 6 7 0.000000242 -0.000000150 -0.000001320 7 7 -0.000000333 0.000000333 0.000003225 8 7 0.000000079 -0.000000856 0.000004669 9 7 -0.000000342 0.000002099 -0.000000594 10 6 0.000000037 0.000000136 0.000000231 11 6 0.000000147 -0.000000391 -0.000001377 12 6 0.000000160 -0.000001054 0.000001251 13 6 -0.000000037 0.000000400 -0.000000019 14 6 -0.000000052 0.000000911 -0.000002509 15 6 0.000000176 -0.000001003 -0.000001308 16 6 -0.000000013 -0.000000759 0.000000176 17 6 -0.000000354 0.000001719 0.000000494 18 6 0.000000090 -0.000001133 -0.000001631 19 6 0.000000203 -0.000000440 0.000000075 20 6 -0.000000434 0.000002004 0.000000615 21 6 0.000000164 -0.000001670 0.000003545 22 6 0.000000577 -0.000002390 -0.000001734 23 6 -0.000000233 0.000000960 0.000000072 24 6 0.000000167 -0.000000373 -0.000001294 25 6 -0.000000295 0.000000425 0.000004739 26 6 0.000000332 -0.000001144 -0.000001593 27 6 -0.000000155 0.000001037 -0.000000864 28 6 0.000000126 -0.000000554 -0.000001318 29 6 -0.000000297 0.000001646 -0.000000574 30 6 -0.000000143 0.000000923 -0.000001015 31 6 -0.000000329 0.000001513 -0.000000625 32 1 0.000000329 -0.000001163 -0.000001771 33 1 0.000000191 -0.000001261 0.000001272 34 1 0.000000370 -0.000002145 0.000000871 35 1 -0.000000248 0.000001798 -0.000002143 36 1 -0.000000157 0.000001381 -0.000002420 37 1 -0.000000004 0.000000630 -0.000003538 38 1 -0.000000325 0.000001382 0.000001630 39 1 -0.000000466 0.000002571 0.000000730 40 1 0.000000223 -0.000001307 -0.000000250 41 1 -0.000000614 0.000003074 0.000000791 42 1 0.000000367 -0.000002589 0.000003261 43 1 0.000000702 -0.000003294 -0.000001994 44 1 -0.000000392 0.000001080 0.000005415 45 1 0.000000488 -0.000002245 -0.000001998 46 1 -0.000000261 0.000001591 -0.000000565 47 1 0.000000281 -0.000001104 -0.000001649 48 1 -0.000000503 0.000002752 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005415 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000044 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 1.50D-11 DEPred=-2.34D-11 R=-6.41D-01 Trust test=-6.41D-01 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.89067678D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72314 0.27686 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 -0.00000 0.00000 0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 -0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 -0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 -0.00000 0.00000 0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 -0.00000 0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 -0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 -0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 -0.00000 -0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 -0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A14 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 -0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 -0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 -0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 -0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 0.00000 -0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 -0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 -0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 -0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 -0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 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D116 0.00007 -0.00000 0.00000 -0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.027469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747308 -1.743805 2.565076 2 9 0 -3.543925 -1.092387 1.743307 3 9 0 -7.012251 -1.094059 -1.394679 4 8 0 -0.864931 0.257843 -1.278690 5 7 0 -2.114355 2.041055 0.697282 6 7 0 1.541058 -1.028282 0.241965 7 7 0 -1.823947 2.732790 -0.429197 8 7 0 -3.466258 3.759413 0.714473 9 7 0 8.629817 0.991759 -1.645832 10 6 0 -1.554005 -0.222496 -0.148045 11 6 0 -0.891251 -1.574418 0.258639 12 6 0 -1.417117 0.803488 1.000086 13 6 0 -3.033839 -0.459023 -0.479763 14 6 0 -0.807061 -2.534085 -0.932194 15 6 0 0.474441 -1.399986 0.874078 16 6 0 -3.958615 -0.880208 0.471240 17 6 0 -3.520139 -0.263892 -1.771324 18 6 0 2.646805 -0.984804 1.067099 19 6 0 -5.295197 -1.101249 0.199434 20 6 0 -4.854818 -0.472610 -2.096991 21 6 0 -3.096019 2.667817 1.360335 22 6 0 2.403133 -1.339550 2.362634 23 6 0 -5.719279 -0.887649 -1.100529 24 6 0 3.942761 -0.568976 0.499844 25 6 0 -2.662320 3.750477 -0.374509 26 6 0 5.123749 -0.629137 1.248030 27 6 0 4.000766 -0.101215 -0.816941 28 6 0 6.329865 -0.228361 0.701849 29 6 0 5.202476 0.301202 -1.373893 30 6 0 6.374311 0.240218 -0.615026 31 6 0 7.622254 0.655925 -1.185754 32 1 0 -1.536904 -2.014333 1.022460 33 1 0 -0.359615 1.030098 1.143024 34 1 0 -1.830312 0.414704 1.928996 35 1 0 -0.148689 -2.126426 -1.698749 36 1 0 -1.794586 -2.698520 -1.367326 37 1 0 -0.410357 -3.498493 -0.607862 38 1 0 -1.055013 1.212126 -1.357838 39 1 0 -2.820796 0.053037 -2.534421 40 1 0 -5.976135 -1.427367 0.974967 41 1 0 -5.224445 -0.319188 -3.103432 42 1 0 -3.498511 2.302275 2.294172 43 1 0 3.089279 -1.380387 3.194726 44 1 0 -2.688811 4.508219 -1.144551 45 1 0 5.108289 -0.998631 2.266768 46 1 0 3.087374 -0.056751 -1.396397 47 1 0 7.239450 -0.279342 1.288855 48 1 0 5.237962 0.664004 -2.394616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417502 0.000000 3 F 8.735708 4.677205 0.000000 4 O 4.623899 4.258238 6.295287 0.000000 5 N 5.099307 3.599485 6.180180 2.940300 0.000000 6 N 2.557119 5.302376 8.708733 3.123347 4.794809 7 N 5.967992 4.723354 6.518852 2.786882 1.353436 8 N 7.173860 4.960292 6.370148 4.795893 2.186479 9 N 9.346069 12.807416 15.782522 9.530145 11.046648 10 C 3.869296 2.879880 5.666231 1.408511 2.480369 11 C 2.834293 3.077868 6.358525 2.391914 3.841879 12 C 3.690884 2.944492 6.375038 2.407375 1.452379 13 C 5.021830 2.367145 4.131357 2.419988 2.912263 14 C 3.907878 4.089893 6.386858 2.813942 5.029524 15 C 1.747039 4.122796 7.828883 3.029311 4.309743 16 C 5.222611 1.354674 3.584979 3.732063 3.462104 17 C 6.261438 3.611038 3.609139 2.750459 3.658281 18 C 2.535371 6.228480 9.968432 4.402179 5.653426 19 C 6.520814 2.334647 2.342973 4.864077 4.498853 20 C 7.398285 4.104930 2.352436 4.137920 4.651516 21 C 5.973689 3.806103 6.089228 4.213096 1.340199 22 C 1.716439 5.984326 10.140372 5.146956 5.882992 23 C 7.482407 3.586292 1.341978 4.990850 4.980452 24 C 3.982000 7.607274 11.130014 5.192371 6.598477 25 C 7.103088 5.358704 6.590309 4.030712 2.090724 26 C 4.704289 8.694163 12.429102 6.560132 7.734559 27 C 4.972035 8.028677 11.072762 4.900729 6.654089 28 C 6.077263 9.966087 13.533548 7.478236 8.743862 29 C 6.288566 9.389279 12.294175 6.068309 7.800825 30 C 6.761107 10.281487 13.475467 7.269621 8.776254 31 C 8.190990 11.675596 14.740246 8.497024 10.013290 32 H 2.769562 2.323303 6.055485 3.302972 4.109180 33 H 3.307876 3.873643 7.430312 2.591605 2.073604 34 H 3.421678 2.289601 6.338428 3.353478 2.059810 35 H 4.373718 4.944149 6.947426 2.524716 5.193524 36 H 4.778755 3.913552 5.458852 3.100355 5.179617 37 H 3.806134 4.597455 7.070034 3.842747 5.940841 38 H 5.232126 4.595929 6.388156 0.976243 2.456185 39 H 6.478030 4.487078 4.492565 2.333284 3.859426 40 H 6.916160 2.572587 2.607653 5.834664 5.198115 41 H 8.356037 5.187761 2.591623 4.761094 5.448745 42 H 5.871212 3.439367 6.122832 4.886797 2.129362 43 H 2.452216 6.796246 11.098898 6.191206 6.709792 44 H 8.040898 6.359067 7.080976 4.627118 3.131971 45 H 4.434233 8.668541 12.661863 7.058920 7.991843 46 H 4.900544 7.409751 10.152755 3.966553 5.986841 47 H 6.776526 10.823527 14.525017 8.518324 9.655459 48 H 7.110701 9.865539 12.416053 6.217359 8.093990 6 7 8 9 10 6 N 0.000000 7 N 5.091109 0.000000 8 N 6.943955 2.249249 0.000000 9 N 7.608866 10.667361 12.631151 0.000000 10 C 3.221927 2.980877 4.500694 10.364748 0.000000 11 C 2.492924 4.460390 5.940387 10.043058 1.559592 12 C 3.561029 2.435276 3.608053 10.391208 1.545828 13 C 4.666329 3.413805 4.405496 11.811238 1.534891 14 C 3.026509 5.387674 7.027870 10.099283 2.552696 15 C 1.294373 4.905197 6.494150 8.864567 2.558478 16 C 5.506442 4.292010 4.672008 12.901739 2.568706 17 C 5.500304 3.695738 4.729595 12.215312 2.549987 18 C 1.380366 6.003918 7.746062 6.860265 4.438974 19 C 6.836777 5.210049 5.218843 14.201821 3.858688 20 C 6.832769 4.716175 5.267110 13.571415 3.841395 21 C 6.034433 2.196545 1.321286 12.220533 3.606512 22 C 2.310259 6.499730 7.947680 7.763658 4.817703 23 C 7.384752 5.360212 5.474077 14.481922 4.324253 24 C 2.458788 6.709672 8.583389 5.385937 5.545651 25 C 6.394136 1.319677 1.353617 11.693552 4.130879 26 C 3.742614 7.898489 9.660863 4.826412 6.834236 27 C 2.833884 6.489161 8.544362 4.828019 5.596213 28 C 4.876888 8.748276 10.576697 3.505721 7.929549 29 C 4.217168 7.495045 9.563862 3.506777 6.886726 30 C 5.069898 8.570817 10.535137 2.591270 7.955524 31 C 6.469612 9.701365 11.670373 1.157428 9.276432 32 H 3.324954 4.972411 6.095359 10.932455 2.140340 33 H 2.943024 2.741406 4.157409 9.412177 2.159263 34 H 4.036635 3.306757 3.916435 11.069177 2.190085 35 H 2.797773 5.294358 7.174469 9.316010 2.829230 36 H 4.062762 5.511813 6.988081 11.061822 2.770419 37 H 3.260701 6.392108 7.985255 10.147142 3.500217 38 H 3.783964 1.940632 4.073972 9.691616 1.941837 39 H 5.282362 3.550599 4.970830 11.523338 2.715781 40 H 7.563382 6.043115 5.768018 15.035112 4.718910 41 H 7.580669 5.294288 5.856843 13.992275 4.713363 42 H 6.379767 3.225871 2.149358 12.819416 4.014972 43 H 3.352576 7.361443 8.691621 7.730177 5.837373 44 H 7.104017 2.100444 2.149675 11.862888 4.965931 45 H 4.101931 8.321516 9.928315 5.627722 7.128805 46 H 2.453405 5.730453 7.872038 5.646261 4.809184 47 H 5.841966 9.704114 11.456598 3.487293 8.910262 48 H 4.845873 7.616647 9.747381 3.488951 7.208590 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077192 0.000000 15 C 1.508080 2.906745 3.876380 2.488181 0.000000 16 C 3.152118 3.094143 1.391767 3.825864 4.481566 17 C 3.570613 3.639054 1.393805 3.635754 4.923975 18 C 3.676831 4.440488 5.910916 4.280961 2.220089 19 C 4.429688 4.394152 2.446938 4.845304 5.816624 20 C 4.740553 4.799802 2.435483 4.689432 6.171571 21 C 4.906250 2.534603 3.628630 6.128197 5.434303 22 C 3.915984 4.587315 6.198001 4.752700 2.437069 23 C 5.062494 5.077512 2.789383 5.183529 6.521022 24 C 4.943356 5.555375 7.045897 5.336028 3.586066 25 C 5.647307 3.482067 4.227174 6.576376 6.158370 26 C 6.168685 6.700509 8.340291 6.599751 4.727590 27 C 5.221018 5.785631 7.051764 5.389558 4.120839 28 C 7.358860 7.821085 9.440781 7.676078 5.973973 29 C 6.581537 7.050325 8.319513 6.659466 5.504701 30 C 7.539535 7.976980 9.435069 7.705158 6.302076 31 C 8.918547 9.301070 10.737498 9.016308 7.717571 32 H 1.092618 2.820454 2.629919 2.150229 2.108304 33 H 2.801477 1.090914 3.464446 4.148510 2.583271 34 H 2.761980 1.088466 2.830900 4.234242 3.117345 35 H 2.165059 4.180551 3.548274 1.089608 2.745076 36 H 2.173335 4.243958 2.709033 1.091597 3.443627 37 H 2.164290 4.701712 4.017143 1.092084 2.717121 38 H 3.225623 2.420312 2.734869 3.778458 3.760825 39 H 3.764696 3.876368 2.128195 3.649035 4.958601 40 H 5.137197 5.075627 3.422139 5.619734 6.451423 41 H 5.626340 5.709204 3.420811 5.397529 7.033208 42 H 5.096071 2.872843 3.941497 6.406537 5.613177 43 H 4.950038 5.467482 7.200233 5.791715 3.496165 44 H 6.496047 4.465614 5.023393 7.292470 6.999136 45 H 6.352841 6.887164 8.609811 6.897995 4.855225 46 H 4.568579 5.174319 6.202523 4.638889 3.713051 47 H 8.297401 8.728806 10.425966 8.646576 6.869733 48 H 7.043973 7.472184 8.564493 6.993479 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633066 6.826972 0.000000 19 C 1.381734 2.781346 7.990106 0.000000 20 C 2.750477 1.389601 8.157705 2.421299 0.000000 21 C 3.758063 4.310694 6.812316 4.515522 4.990868 22 C 6.652835 7.302863 1.365149 8.000033 8.562576 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907555 7.806802 1.474515 9.258155 9.173344 25 C 4.882511 4.336139 7.258645 5.549838 5.060480 26 C 9.118979 9.163335 2.508882 10.482218 10.525468 27 C 8.100493 7.582963 2.482649 9.404681 8.955324 28 C 10.311688 10.155807 3.777638 11.668609 11.532142 29 C 9.419440 8.749932 3.760813 10.707165 10.112904 30 C 10.450105 9.974533 4.269020 11.774562 11.348907 31 C 11.799232 11.195619 5.702845 13.109804 12.561102 32 H 2.730342 3.847401 4.308751 3.954221 4.807956 33 H 4.129572 4.489626 3.619966 5.458294 5.741313 34 H 2.886438 4.124121 4.769283 4.158717 5.113075 35 H 4.558229 3.852399 4.094874 5.580380 5.004134 36 H 3.371885 3.011339 5.346887 4.154551 3.853843 37 H 4.539825 4.635410 4.297716 5.500925 5.579132 38 H 4.019240 2.902835 4.940675 5.075034 4.221754 39 H 3.346577 1.082517 6.628930 3.863807 2.145902 40 H 2.150235 3.863638 8.634780 1.082349 3.406734 41 H 3.833451 2.163846 8.932690 3.394930 1.083091 42 H 3.696346 4.807695 7.076405 4.381778 5.368600 43 H 7.572343 8.342219 2.208861 8.907814 9.588275 44 H 5.767003 4.884362 7.970790 6.329745 5.514289 45 H 9.243738 9.554883 2.738303 10.607399 10.889563 46 H 7.335674 6.621383 2.669118 8.596811 7.983871 47 H 11.243941 11.186318 4.651800 12.608718 12.560758 48 H 9.755755 8.829146 4.627757 10.990571 10.160939 21 22 23 24 25 21 C 0.000000 22 C 6.877810 0.000000 23 C 5.057537 8.841454 0.000000 24 C 7.794978 2.536578 9.798865 0.000000 25 C 2.090439 7.684996 5.602170 7.940357 0.000000 26 C 8.857036 3.024695 11.097469 1.399334 9.079457 27 C 7.922905 3.767706 9.755930 1.398602 7.708956 28 C 9.882749 4.405924 12.201028 2.419729 9.891870 29 C 9.052176 4.948740 10.989669 2.419707 8.645883 30 C 9.974088 5.208876 12.155769 2.794668 9.697447 31 C 11.198734 6.619079 13.430800 4.228510 10.770647 32 H 4.946466 4.216075 4.823771 5.691125 6.037476 33 H 3.196444 3.838680 6.118601 4.634777 3.873735 34 H 2.646112 4.602989 5.098844 6.028140 4.138328 35 H 6.405428 4.860638 5.737936 4.898920 6.527629 36 H 6.158850 5.777565 4.330548 6.398315 6.582417 37 H 7.007849 4.626079 5.936656 5.362716 7.594298 38 H 3.697730 5.684342 5.121586 5.621481 3.161265 39 H 4.699143 7.294511 3.367809 7.439043 4.285020 40 H 5.021365 8.493849 2.159851 9.967300 6.293848 41 H 5.777336 9.439225 2.140006 9.853104 5.529347 42 H 1.080589 6.935199 5.160564 8.175342 3.149344 43 H 7.616486 1.079278 9.812375 2.940954 8.493887 44 H 3.134861 8.510267 6.188785 8.512325 1.080665 45 H 9.031894 2.728238 11.339631 2.159879 9.482233 46 H 7.297752 4.030393 8.850710 2.142379 6.971243 47 H 10.747687 5.066261 13.191204 3.402144 10.819024 48 H 9.357893 5.889135 11.141966 3.402306 8.719037 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140782 8.073322 7.518208 8.387591 33 H 5.729866 4.912662 6.821106 6.148416 7.004314 34 H 7.064863 6.465896 8.276950 7.770590 8.591760 35 H 6.222860 4.700748 7.164996 5.885055 7.023175 36 H 7.680221 6.374561 8.740130 7.612967 8.713956 37 H 6.504143 5.571644 7.605241 6.821172 7.746595 38 H 6.953984 5.251507 7.800880 6.323465 7.529358 39 H 8.825423 7.036138 9.710161 8.110568 9.395164 40 H 11.131898 10.222923 12.367289 11.552768 12.563536 41 H 11.230157 9.506843 12.165134 10.587581 11.875869 42 H 9.166840 8.467287 10.273100 9.652263 10.497054 43 H 2.914287 4.308198 4.247705 5.307130 5.285074 44 H 9.651578 8.130476 10.352820 8.945614 10.031770 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323067 3.266359 0.000000 34 H 9.955444 2.609236 1.777474 0.000000 35 H 8.269958 3.056907 4.252505 4.737692 0.000000 36 H 9.998108 2.499118 4.718431 4.534223 1.773728 37 H 9.061788 2.475841 4.855544 4.874939 1.772307 38 H 8.696777 4.038325 2.602118 3.469906 3.476143 39 H 10.547022 4.309733 4.531628 4.586279 3.548036 40 H 13.925696 4.478120 6.132917 4.635865 6.449540 41 H 13.025591 5.787440 6.596933 6.114251 5.567993 42 H 11.768253 4.908997 3.577184 2.545421 6.839453 43 H 6.624427 5.149970 4.681324 5.387653 5.914990 44 H 11.007267 6.968967 4.770270 5.190431 7.125858 45 H 4.580119 6.836559 5.939403 7.089131 6.680798 46 H 4.595369 5.573772 4.417197 5.955178 3.853190 47 H 2.673005 8.950170 7.712437 9.118775 8.180592 48 H 2.673250 8.046658 6.631876 8.289528 6.106286 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979977 4.813312 0.000000 39 H 3.160109 4.704807 2.417814 0.000000 40 H 4.958580 6.145957 6.051970 4.946065 0.000000 41 H 4.520976 6.285801 4.772441 2.497970 4.292602 42 H 6.427899 7.183829 4.527282 5.369700 4.667885 43 H 6.811897 5.585115 6.679979 8.355048 9.333342 44 H 7.265422 8.341871 3.684971 4.668811 7.108448 45 H 7.984106 6.705838 7.484083 9.328869 11.167677 46 H 5.550975 4.970060 4.332540 6.017776 9.468323 47 H 9.722219 8.513520 8.833322 10.767380 13.269068 48 H 7.862482 7.240330 6.401318 8.083094 11.894700 41 42 43 44 45 41 H 0.000000 42 H 6.243800 0.000000 43 H 10.483843 7.600788 0.000000 44 H 5.794006 4.164927 9.321552 0.000000 45 H 11.664737 9.218120 2.254605 10.136925 0.000000 46 H 8.489357 7.909437 4.778119 7.366593 4.288357 47 H 13.215236 11.089600 4.697719 11.287718 2.452660 48 H 10.532381 10.049608 6.327489 8.897998 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747193 0.0627365 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4850671391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3148 651. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002714 -0.000001945 2 9 0.000000423 -0.000002018 -0.000000419 3 9 -0.000000195 0.000001183 0.000000346 4 8 -0.000000261 0.000001338 0.000000533 5 7 0.000000115 -0.000000911 0.000002561 6 7 0.000000096 -0.000000213 -0.000001236 7 7 -0.000000256 0.000000385 0.000003365 8 7 0.000000009 -0.000000807 0.000004739 9 7 -0.000000355 0.000002072 -0.000000549 10 6 0.000000041 0.000000096 0.000000191 11 6 0.000000167 -0.000000322 -0.000001373 12 6 0.000000150 -0.000001145 0.000001214 13 6 -0.000000019 0.000000400 0.000000166 14 6 -0.000000074 0.000000935 -0.000002454 15 6 0.000000242 -0.000000959 -0.000001488 16 6 0.000000122 -0.000000731 0.000000150 17 6 -0.000000428 0.000001744 0.000000404 18 6 0.000000222 -0.000001039 -0.000001583 19 6 0.000000024 -0.000000458 -0.000000066 20 6 -0.000000394 0.000002013 0.000000602 21 6 0.000000172 -0.000001587 0.000003613 22 6 0.000000559 -0.000002432 -0.000001816 23 6 -0.000000199 0.000000944 0.000000182 24 6 0.000000113 -0.000000391 -0.000001304 25 6 -0.000000213 0.000000170 0.000004655 26 6 0.000000244 -0.000001111 -0.000001601 27 6 -0.000000152 0.000000965 -0.000000763 28 6 0.000000143 -0.000000495 -0.000001345 29 6 -0.000000317 0.000001611 -0.000000652 30 6 -0.000000149 0.000000888 -0.000000923 31 6 -0.000000235 0.000001565 -0.000000749 32 1 0.000000260 -0.000001179 -0.000001743 33 1 0.000000172 -0.000001257 0.000001267 34 1 0.000000353 -0.000002181 0.000000911 35 1 -0.000000256 0.000001783 -0.000002142 36 1 -0.000000173 0.000001357 -0.000002434 37 1 0.000000021 0.000000613 -0.000003553 38 1 -0.000000299 0.000001389 0.000001608 39 1 -0.000000510 0.000002566 0.000000731 40 1 0.000000252 -0.000001310 -0.000000238 41 1 -0.000000592 0.000003080 0.000000814 42 1 0.000000348 -0.000002623 0.000003290 43 1 0.000000703 -0.000003304 -0.000001966 44 1 -0.000000409 0.000001087 0.000005434 45 1 0.000000485 -0.000002192 -0.000001964 46 1 -0.000000256 0.000001553 -0.000000591 47 1 0.000000266 -0.000001059 -0.000001631 48 1 -0.000000482 0.000002701 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005434 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000061 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -3.18D-11 DEPred=-3.03D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.03881500D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22329 0.77671 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 -0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 0.00000 -0.00000 2.49383 R13 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 -0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 -0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 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-3.13974 D115 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 -0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.127783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743817 2.565069 2 9 0 -3.543919 -1.092391 1.743308 3 9 0 -7.012260 -1.094053 -1.394662 4 8 0 -0.864935 0.257835 -1.278700 5 7 0 -2.114347 2.041052 0.697275 6 7 0 1.541056 -1.028287 0.241961 7 7 0 -1.823948 2.732781 -0.429210 8 7 0 -3.466229 3.759426 0.714482 9 7 0 8.629814 0.991778 -1.645817 10 6 0 -1.554006 -0.222501 -0.148053 11 6 0 -0.891253 -1.574424 0.258631 12 6 0 -1.417111 0.803483 1.000077 13 6 0 -3.033842 -0.459026 -0.479764 14 6 0 -0.807062 -2.534089 -0.932205 15 6 0 0.474439 -1.399994 0.874071 16 6 0 -3.958615 -0.880210 0.471243 17 6 0 -3.520148 -0.263894 -1.771322 18 6 0 2.646801 -0.984809 1.067096 19 6 0 -5.295199 -1.101248 0.199443 20 6 0 -4.854829 -0.472608 -2.096983 21 6 0 -3.095992 2.667828 1.360342 22 6 0 2.403128 -1.339559 2.362631 23 6 0 -5.719286 -0.887646 -1.100518 24 6 0 3.942758 -0.568976 0.499845 25 6 0 -2.662308 3.750478 -0.374514 26 6 0 5.123742 -0.629124 1.248038 27 6 0 4.000766 -0.101222 -0.816943 28 6 0 6.329858 -0.228344 0.701860 29 6 0 5.202476 0.301199 -1.373891 30 6 0 6.374308 0.240227 -0.615018 31 6 0 7.622251 0.655940 -1.185741 32 1 0 -1.536906 -2.014340 1.022450 33 1 0 -0.359608 1.030089 1.143012 34 1 0 -1.830306 0.414700 1.928989 35 1 0 -0.148688 -2.126430 -1.698757 36 1 0 -1.794587 -2.698522 -1.367338 37 1 0 -0.410361 -3.498499 -0.607874 38 1 0 -1.055017 1.212118 -1.357849 39 1 0 -2.820807 0.053035 -2.534422 40 1 0 -5.976133 -1.427366 0.974978 41 1 0 -5.224460 -0.319185 -3.103422 42 1 0 -3.498474 2.302294 2.294186 43 1 0 3.089273 -1.380397 3.194723 44 1 0 -2.688803 4.508216 -1.144558 45 1 0 5.108279 -0.998611 2.266778 46 1 0 3.087377 -0.056768 -1.396402 47 1 0 7.239441 -0.279315 1.288872 48 1 0 5.237965 0.663995 -2.394616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417492 0.000000 3 F 8.735701 4.677205 0.000000 4 O 4.623903 4.258239 6.295287 0.000000 5 N 5.099306 3.599490 6.180181 2.940300 0.000000 6 N 2.557119 5.302370 8.708735 3.123350 4.794801 7 N 5.967995 4.723354 6.518845 2.786879 1.353436 8 N 7.173856 4.960308 6.370172 4.795898 2.186479 9 N 9.346069 12.807408 15.782529 9.530147 11.046630 10 C 3.869296 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690884 2.944493 6.375037 2.407375 1.452379 13 C 5.021827 2.367145 4.131357 2.419988 2.912264 14 C 3.907877 4.089896 6.386865 2.813939 5.029524 15 C 1.747038 4.122789 7.828882 3.029314 4.309741 16 C 5.222603 1.354674 3.584980 3.732064 3.462107 17 C 6.261437 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228471 9.968432 4.402183 5.653417 19 C 6.520806 2.334647 2.342973 4.864077 4.498856 20 C 7.398282 4.104931 2.352436 4.137920 4.651517 21 C 5.973683 3.806120 6.089249 4.213101 1.340199 22 C 1.716439 5.984315 10.140367 5.146960 5.882986 23 C 7.482401 3.586292 1.341979 4.990851 4.980453 24 C 3.982000 7.607265 11.130016 5.192374 6.598464 25 C 7.103089 5.358711 6.590315 4.030714 2.090724 26 C 4.704288 8.694151 12.429101 6.560135 7.734540 27 C 4.972035 8.028671 11.072768 4.900734 6.654081 28 C 6.077263 9.966075 13.533549 7.478238 8.743842 29 C 6.288566 9.389273 12.294183 6.068313 7.800815 30 C 6.761107 10.281478 13.475472 7.269624 8.776237 31 C 8.190990 11.675587 14.740252 8.497027 10.013272 32 H 2.769561 2.323301 6.055481 3.302971 4.109183 33 H 3.307877 3.873643 7.430312 2.591606 2.073604 34 H 3.421675 2.289601 6.338426 3.353478 2.059810 35 H 4.373717 4.944152 6.947437 2.524713 5.193524 36 H 4.778754 3.913559 5.458862 3.100348 5.179618 37 H 3.806134 4.597455 7.070039 3.842745 5.940842 38 H 5.232131 4.595930 6.388155 0.976243 2.456185 39 H 6.478032 4.487078 4.492565 2.333284 3.859426 40 H 6.916149 2.572587 2.607652 5.834665 5.198118 41 H 8.356035 5.187761 2.591623 4.761094 5.448745 42 H 5.871202 3.439392 6.122864 4.886804 2.129362 43 H 2.452216 6.796233 11.098892 6.191211 6.709786 44 H 8.040900 6.359072 7.080979 4.627118 3.131971 45 H 4.434233 8.668526 12.661861 7.058921 7.991822 46 H 4.900544 7.409749 10.152764 3.966560 5.986840 47 H 6.776525 10.823514 14.525017 8.518326 9.655435 48 H 7.110701 9.865535 12.416064 6.217365 8.093982 6 7 8 9 10 6 N 0.000000 7 N 5.091105 0.000000 8 N 6.943945 2.249248 0.000000 9 N 7.608866 10.667350 12.631118 0.000000 10 C 3.221926 2.980874 4.500701 10.364745 0.000000 11 C 2.492925 4.460388 5.940392 10.043059 1.559592 12 C 3.561022 2.435276 3.608054 10.391194 1.545828 13 C 4.666330 3.413800 4.405511 11.811239 1.534891 14 C 3.026511 5.387669 7.027879 10.099288 2.552696 15 C 1.294373 4.905196 6.494147 8.864567 2.558478 16 C 5.506440 4.292006 4.672026 12.901737 2.568706 17 C 5.500308 3.695729 4.729612 12.215319 2.549987 18 C 1.380366 6.003915 7.746047 6.860265 4.438972 19 C 6.836776 5.210045 5.218865 14.201821 3.858688 20 C 6.832773 4.716166 5.267130 13.571425 3.841395 21 C 6.034422 2.196545 1.321286 12.220501 3.606519 22 C 2.310259 6.499731 7.947666 7.763658 4.817702 23 C 7.384754 5.360205 5.474100 14.481928 4.324253 24 C 2.458788 6.709667 8.583368 5.385937 5.545649 25 C 6.394130 1.319677 1.353617 11.693531 4.130881 26 C 3.742614 7.898479 9.660831 4.826412 6.834232 27 C 2.833884 6.489160 8.544348 4.828019 5.596214 28 C 4.876888 8.748264 10.576662 3.505721 7.929545 29 C 4.217168 7.495042 9.563843 3.506777 6.886726 30 C 5.069898 8.570808 10.535108 2.591270 7.955522 31 C 6.469612 9.701355 11.670341 1.157428 9.276429 32 H 3.324954 4.972411 6.095368 10.932456 2.140340 33 H 2.943014 2.741411 4.157404 9.412160 2.159263 34 H 4.036627 3.306757 3.916435 11.069162 2.190084 35 H 2.797774 5.294353 7.174476 9.316014 2.829230 36 H 4.062764 5.511806 6.988094 11.061826 2.770418 37 H 3.260705 6.392104 7.985263 10.147151 3.500217 38 H 3.783966 1.940629 4.073975 9.691616 1.941837 39 H 5.282368 3.550590 4.970843 11.523349 2.715781 40 H 7.563380 6.043112 5.768040 15.035109 4.718910 41 H 7.580674 5.294279 5.856862 13.992289 4.713363 42 H 6.379754 3.225871 2.149358 12.819378 4.014982 43 H 3.352576 7.361445 8.691605 7.730177 5.837372 44 H 7.104013 2.100444 2.149675 11.862870 4.965931 45 H 4.101932 8.321503 9.928280 5.627722 7.128800 46 H 2.453404 5.730458 7.872034 5.646261 4.809186 47 H 5.841966 9.704099 11.456558 3.487292 8.910257 48 H 4.845873 7.616646 9.747367 3.488951 7.208591 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904518 3.077196 0.000000 15 C 1.508080 2.906742 3.876380 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825868 4.481563 17 C 3.570614 3.639053 1.393805 3.635758 4.923977 18 C 3.676831 4.440480 5.910916 4.280963 2.220089 19 C 4.429688 4.394152 2.446938 4.845310 5.816622 20 C 4.740554 4.799801 2.435483 4.689438 6.171572 21 C 4.906256 2.534603 3.628646 6.128206 5.434299 22 C 3.915983 4.587310 6.197998 4.752701 2.437069 23 C 5.062494 5.077511 2.789383 5.183536 6.521022 24 C 4.943356 5.555364 7.045897 5.336031 3.586066 25 C 5.647308 3.482068 4.227179 6.576377 6.158369 26 C 6.168686 6.700494 8.340288 6.599757 4.727591 27 C 5.221018 5.785624 7.051767 5.389558 4.120839 28 C 7.358861 7.821070 9.440780 7.676084 5.973973 29 C 6.581537 7.050316 8.319516 6.659467 5.504701 30 C 7.539536 7.976967 9.435069 7.705162 6.302077 31 C 8.918548 9.301056 10.737498 9.016313 7.717572 32 H 1.092618 2.820457 2.629917 2.150229 2.108304 33 H 2.801476 1.090914 3.464447 4.148507 2.583267 34 H 2.761980 1.088466 2.830898 4.234243 3.117341 35 H 2.165059 4.180549 3.548280 1.089608 2.745075 36 H 2.173335 4.243958 2.709037 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778455 3.760828 39 H 3.764698 3.876367 2.128195 3.649038 4.958605 40 H 5.137196 5.075627 3.422139 5.619740 6.451419 41 H 5.626341 5.709203 3.420811 5.397536 7.033210 42 H 5.096080 2.872843 3.941519 6.406551 5.613172 43 H 4.950038 5.467477 7.200230 5.791716 3.496165 44 H 6.496048 4.465614 5.023396 7.292469 6.999136 45 H 6.352842 6.887147 8.609807 6.898004 4.855226 46 H 4.568579 5.174317 6.202528 4.638885 3.713051 47 H 8.297403 8.728789 10.425963 8.646583 6.869733 48 H 7.043972 7.472177 8.564497 6.993479 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633061 6.826975 0.000000 19 C 1.381734 2.781346 7.990102 0.000000 20 C 2.750478 1.389601 8.157708 2.421299 0.000000 21 C 3.758083 4.310710 6.812299 4.515543 4.990886 22 C 6.652828 7.302864 1.365150 8.000026 8.562576 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907551 7.806807 1.474515 9.258152 9.173349 25 C 4.882518 4.336143 7.258638 5.549845 5.060484 26 C 9.118973 9.163338 2.508882 10.482213 10.525471 27 C 8.100493 7.582971 2.482649 9.404682 8.955333 28 C 10.311682 10.155811 3.777638 11.668604 11.532147 29 C 9.419439 8.749940 3.760813 10.707167 10.112914 30 C 10.450102 9.974539 4.269020 11.774561 11.348915 31 C 11.799229 11.195626 5.702845 13.109804 12.561111 32 H 2.730339 3.847398 4.308751 3.954218 4.807953 33 H 4.129571 4.489626 3.619955 5.458294 5.741313 34 H 2.886436 4.124119 4.769273 4.158715 5.113072 35 H 4.558235 3.852408 4.094875 5.580388 5.004145 36 H 3.371892 3.011342 5.346888 4.154560 3.853849 37 H 4.539828 4.635413 4.297720 5.500928 5.579136 38 H 4.019240 2.902833 4.940678 5.075033 4.221752 39 H 3.346577 1.082517 6.628936 3.863807 2.145902 40 H 2.150235 3.863638 8.634775 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696374 4.807717 7.076383 4.381811 5.368626 43 H 7.572335 8.342220 2.208862 8.907805 9.588274 44 H 5.767007 4.884363 7.970784 6.329749 5.514290 45 H 9.243729 9.554884 2.738303 10.607392 10.889565 46 H 7.335677 6.621393 2.669118 8.596815 7.983882 47 H 11.243933 11.186321 4.651800 12.608712 12.560762 48 H 9.755757 8.829156 4.627757 10.990576 10.160951 21 22 23 24 25 21 C 0.000000 22 C 6.877794 0.000000 23 C 5.057558 8.841450 0.000000 24 C 7.794956 2.536577 9.798867 0.000000 25 C 2.090439 7.684991 5.602176 7.940345 0.000000 26 C 8.857005 3.024694 11.097468 1.399334 9.079437 27 C 7.922889 3.767706 9.755935 1.398602 7.708949 28 C 9.882715 4.405924 12.201029 2.419729 9.891848 29 C 9.052156 4.948740 10.989676 2.419707 8.645873 30 C 9.974060 5.208875 12.155773 2.794668 9.697429 31 C 11.198704 6.619079 13.430805 4.228510 10.770628 32 H 4.946475 4.216075 4.823767 5.691126 6.037480 33 H 3.196438 3.838673 6.118601 4.634763 3.873736 34 H 2.646111 4.602981 5.098841 6.028128 4.138329 35 H 6.405435 4.860638 5.737947 4.898923 6.527630 36 H 6.158864 5.777566 4.330557 6.398318 6.582419 37 H 7.007858 4.626082 5.936660 5.362722 7.594299 38 H 3.697733 5.684346 5.121584 5.621483 3.161266 39 H 4.699155 7.294515 3.367809 7.439051 4.285022 40 H 5.021387 8.493840 2.159851 9.967295 6.293856 41 H 5.777354 9.439227 2.140006 9.853112 5.529350 42 H 1.080589 6.935178 5.160594 8.175315 3.149344 43 H 7.616468 1.079278 9.812370 2.940954 8.493881 44 H 3.134861 8.510265 6.188788 8.512316 1.080665 45 H 9.031858 2.728237 11.339628 2.159880 9.482210 46 H 7.297747 4.030394 8.850718 2.142379 6.971245 47 H 10.747648 5.066260 13.191203 3.402144 10.818998 48 H 9.357878 5.889136 11.141975 3.402306 8.719031 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140782 8.073323 7.518208 8.387591 33 H 5.729848 4.912652 6.821087 6.148404 7.004298 34 H 7.064846 6.465888 8.276933 7.770581 8.591746 35 H 6.222865 4.700748 7.165002 5.885056 7.023179 36 H 7.680227 6.374560 8.740136 7.612967 8.713959 37 H 6.504154 5.571646 7.605253 6.821175 7.746603 38 H 6.953984 5.251513 7.800879 6.323469 7.529359 39 H 8.825430 7.036149 9.710168 8.110579 9.395174 40 H 11.131890 10.222923 12.367282 11.552767 12.563533 41 H 11.230163 9.506855 12.165143 10.587595 11.875880 42 H 9.166802 8.467267 10.273059 9.652239 10.497019 43 H 2.914286 4.308198 4.247704 5.307130 5.285074 44 H 9.651562 8.130472 10.352801 8.945606 10.031755 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323050 3.266361 0.000000 34 H 9.955429 2.609240 1.777474 0.000000 35 H 8.269961 3.056907 4.252499 4.737691 0.000000 36 H 9.998112 2.499119 4.718428 4.534226 1.773728 37 H 9.061796 2.475840 4.855541 4.874940 1.772307 38 H 8.696778 4.038326 2.602121 3.469906 3.476141 39 H 10.547033 4.309731 4.531629 4.586277 3.548045 40 H 13.925693 4.478117 6.132917 4.635863 6.449548 41 H 13.025604 5.787437 6.596933 6.114249 5.568005 42 H 11.768216 4.909011 3.577176 2.545421 6.839463 43 H 6.624427 5.149970 4.681319 5.387644 5.914990 44 H 11.007250 6.968969 4.770272 5.190431 7.125858 45 H 4.580118 6.836560 5.939383 7.089112 6.680805 46 H 4.595369 5.573772 4.417193 5.955175 3.853185 47 H 2.673005 8.950171 7.712416 9.118756 8.180599 48 H 2.673250 8.046657 6.631867 8.289520 6.106285 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979970 4.813310 0.000000 39 H 3.160107 4.704809 2.417812 0.000000 40 H 4.958590 6.145961 6.051970 4.946065 0.000000 41 H 4.520980 6.285806 4.772439 2.497970 4.292602 42 H 6.427920 7.183842 4.527287 5.369717 4.667918 43 H 6.811898 5.585117 6.679984 8.355052 9.333331 44 H 7.265420 8.341871 3.684971 4.668810 7.108453 45 H 7.984114 6.705852 7.484081 9.328874 11.167667 46 H 5.550971 4.970056 4.332549 6.017789 9.468326 47 H 9.722226 8.513534 8.833320 10.767387 13.269060 48 H 7.862481 7.240331 6.401324 8.083107 11.894702 41 42 43 44 45 41 H 0.000000 42 H 6.243825 0.000000 43 H 10.483843 7.600763 0.000000 44 H 5.794006 4.164927 9.321550 0.000000 45 H 11.664741 9.218076 2.254602 10.136905 0.000000 46 H 8.489371 7.909428 4.778120 7.366597 4.288357 47 H 13.215244 11.089553 4.697717 11.287695 2.452659 48 H 10.532397 10.049589 6.327490 8.897995 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747191 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4850468872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2134 1093. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3221 623. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000632 -0.000002685 -0.000001857 2 9 0.000000401 -0.000002023 -0.000000353 3 9 -0.000000244 0.000001172 0.000000299 4 8 -0.000000242 0.000001347 0.000000563 5 7 0.000000065 -0.000000821 0.000002773 6 7 0.000000037 -0.000000214 -0.000001377 7 7 -0.000000051 0.000000408 0.000003469 8 7 -0.000000122 -0.000001077 0.000004777 9 7 -0.000000310 0.000002077 -0.000000605 10 6 -0.000000102 0.000000107 0.000000116 11 6 0.000000134 -0.000000384 -0.000001420 12 6 0.000000150 -0.000001146 0.000001219 13 6 -0.000000124 0.000000330 0.000000311 14 6 -0.000000105 0.000000969 -0.000002430 15 6 0.000000207 -0.000000931 -0.000001508 16 6 0.000000151 -0.000000627 -0.000000235 17 6 -0.000000301 0.000001714 0.000000560 18 6 0.000000300 -0.000001066 -0.000001396 19 6 0.000000132 -0.000000450 -0.000000017 20 6 -0.000000377 0.000002021 0.000000518 21 6 0.000000088 -0.000001580 0.000003469 22 6 0.000000479 -0.000002462 -0.000001813 23 6 -0.000000204 0.000000898 0.000000377 24 6 0.000000111 -0.000000388 -0.000001282 25 6 -0.000000204 0.000000321 0.000004598 26 6 0.000000321 -0.000001164 -0.000001573 27 6 -0.000000133 0.000001054 -0.000000845 28 6 0.000000182 -0.000000495 -0.000001555 29 6 -0.000000179 0.000001683 -0.000000571 30 6 -0.000000079 0.000000888 -0.000000926 31 6 -0.000000479 0.000001498 -0.000000598 32 1 0.000000287 -0.000001175 -0.000001736 33 1 0.000000204 -0.000001268 0.000001247 34 1 0.000000382 -0.000002126 0.000000897 35 1 -0.000000255 0.000001772 -0.000002143 36 1 -0.000000156 0.000001368 -0.000002420 37 1 0.000000024 0.000000603 -0.000003552 38 1 -0.000000305 0.000001370 0.000001588 39 1 -0.000000518 0.000002572 0.000000702 40 1 0.000000252 -0.000001300 -0.000000246 41 1 -0.000000606 0.000003075 0.000000771 42 1 0.000000370 -0.000002619 0.000003189 43 1 0.000000673 -0.000003312 -0.000002002 44 1 -0.000000404 0.000001098 0.000005441 45 1 0.000000494 -0.000002255 -0.000001989 46 1 -0.000000298 0.000001614 -0.000000581 47 1 0.000000245 -0.000001137 -0.000001645 48 1 -0.000000520 0.000002747 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005441 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000073 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -2.55D-11 DEPred=-1.13D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.18309864D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59980 0.40020 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30143 R2 3.24360 0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 -0.00000 -0.00000 -0.00000 2.62596 R31 2.04566 -0.00000 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-3.13914 D78 0.00262 0.00000 -0.00000 0.00000 0.00000 0.00262 D79 0.00162 0.00000 -0.00000 -0.00000 -0.00000 0.00162 D80 -3.13980 -0.00000 0.00000 0.00000 0.00000 -3.13980 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13258 -0.00000 0.00000 0.00000 0.00000 3.13258 D84 -0.00782 -0.00000 0.00000 0.00000 0.00000 -0.00782 D85 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D86 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D87 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D88 0.00275 0.00000 0.00000 0.00000 0.00000 0.00276 D89 -3.03096 0.00000 0.00000 -0.00001 -0.00000 -3.03097 D90 0.11134 0.00000 0.00000 -0.00001 -0.00001 0.11134 D91 0.11598 0.00000 0.00000 -0.00001 -0.00001 0.11597 D92 -3.02490 0.00000 0.00000 -0.00001 -0.00001 -3.02491 D93 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D94 0.00160 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D95 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D96 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-3.13974 0.00000 0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 -0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 0.00000 0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.319402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747311 -1.743787 2.565081 2 9 0 -3.543928 -1.092395 1.743301 3 9 0 -7.012242 -1.094067 -1.394699 4 8 0 -0.864928 0.257861 -1.278677 5 7 0 -2.114369 2.041056 0.697297 6 7 0 1.541062 -1.028277 0.241966 7 7 0 -1.823954 2.732802 -0.429173 8 7 0 -3.466292 3.759398 0.714481 9 7 0 8.629827 0.991722 -1.645851 10 6 0 -1.554004 -0.222487 -0.148038 11 6 0 -0.891248 -1.574409 0.258643 12 6 0 -1.417125 0.803491 1.000098 13 6 0 -3.033836 -0.459018 -0.479763 14 6 0 -0.807057 -2.534073 -0.932193 15 6 0 0.474444 -1.399975 0.874080 16 6 0 -3.958615 -0.880211 0.471233 17 6 0 -3.520132 -0.263883 -1.771325 18 6 0 2.646809 -0.984797 1.067099 19 6 0 -5.295195 -1.101257 0.199421 20 6 0 -4.854809 -0.472604 -2.096999 21 6 0 -3.096049 2.667802 1.360341 22 6 0 2.403137 -1.339537 2.362636 23 6 0 -5.719272 -0.887652 -1.100543 24 6 0 3.942766 -0.568976 0.499841 25 6 0 -2.662339 3.750479 -0.374491 26 6 0 5.123752 -0.629118 1.248033 27 6 0 4.000775 -0.101242 -0.816954 28 6 0 6.329868 -0.228351 0.701848 29 6 0 5.202486 0.301166 -1.373910 30 6 0 6.374319 0.240200 -0.615037 31 6 0 7.622263 0.655897 -1.185769 32 1 0 -1.536899 -2.014326 1.022463 33 1 0 -0.359625 1.030106 1.143040 34 1 0 -1.830322 0.414701 1.929006 35 1 0 -0.148689 -2.126410 -1.698748 36 1 0 -1.794583 -2.698513 -1.367322 37 1 0 -0.410348 -3.498480 -0.607864 38 1 0 -1.055011 1.212143 -1.357821 39 1 0 -2.820788 0.053054 -2.534418 40 1 0 -5.976134 -1.427382 0.974950 41 1 0 -5.224433 -0.319179 -3.103440 42 1 0 -3.498550 2.302249 2.294169 43 1 0 3.089283 -1.380374 3.194728 44 1 0 -2.688828 4.508225 -1.144527 45 1 0 5.108289 -0.998589 2.266779 46 1 0 3.087385 -0.056792 -1.396413 47 1 0 7.239452 -0.279318 1.288859 48 1 0 5.237975 0.663947 -2.394640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417507 0.000000 3 F 8.735711 4.677205 0.000000 4 O 4.623892 4.258238 6.295288 0.000000 5 N 5.099300 3.599483 6.180178 2.940300 0.000000 6 N 2.557119 5.302381 8.708732 3.123346 4.794820 7 N 5.967982 4.723356 6.518857 2.786884 1.353436 8 N 7.173857 4.960282 6.370128 4.795888 2.186479 9 N 9.346070 12.807428 15.782520 9.530149 11.046682 10 C 3.869292 2.879879 5.666231 1.408511 2.480368 11 C 2.834293 3.077866 6.358525 2.391915 3.841878 12 C 3.690878 2.944491 6.375038 2.407375 1.452379 13 C 5.021830 2.367145 4.131357 2.419988 2.912261 14 C 3.907881 4.089886 6.386850 2.813946 5.029523 15 C 1.747039 4.122799 7.828883 3.029307 4.309745 16 C 5.222614 1.354675 3.584980 3.732063 3.462102 17 C 6.261438 3.611038 3.609139 2.750460 3.658279 18 C 2.535371 6.228487 9.968433 4.402176 5.653437 19 C 6.520818 2.334648 2.342973 4.864077 4.498852 20 C 7.398286 4.104930 2.352436 4.137920 4.651515 21 C 5.973687 3.806092 6.089209 4.213091 1.340199 22 C 1.716439 5.984333 10.140374 5.146949 5.882994 23 C 7.482410 3.586292 1.341978 4.990851 4.980450 24 C 3.982001 7.607283 11.130014 5.192370 6.598495 25 C 7.103080 5.358701 6.590304 4.030710 2.090724 26 C 4.704289 8.694170 12.429101 6.560128 7.734567 27 C 4.972036 8.028688 11.072761 4.900735 6.654125 28 C 6.077264 9.966096 13.533547 7.478233 8.743876 29 C 6.288566 9.389291 12.294173 6.068316 7.800864 30 C 6.761108 10.281498 13.475465 7.269623 8.776282 31 C 8.190991 11.675608 14.740243 8.497027 10.013321 32 H 2.769563 2.323301 6.055487 3.302972 4.109176 33 H 3.307867 3.873643 7.430312 2.591604 2.073604 34 H 3.421674 2.289601 6.338430 3.353478 2.059810 35 H 4.373723 4.944142 6.947413 2.524719 5.193525 36 H 4.778756 3.913540 5.458843 3.100364 5.179616 37 H 3.806139 4.597450 7.070030 3.842750 5.940841 38 H 5.232116 4.595929 6.388159 0.976243 2.456185 39 H 6.478028 4.487078 4.492564 2.333285 3.859425 40 H 6.916165 2.572587 2.607653 5.834664 5.198113 41 H 8.356037 5.187761 2.591623 4.761095 5.448744 42 H 5.871213 3.439349 6.122805 4.886791 2.129362 43 H 2.452215 6.796254 11.098902 6.191199 6.709794 44 H 8.040889 6.359064 7.080973 4.627117 3.131971 45 H 4.434234 8.668546 12.661864 7.058912 7.991840 46 H 4.900544 7.409764 10.152754 3.966566 5.986888 47 H 6.776526 10.823534 14.525015 8.518319 9.655467 48 H 7.110701 9.865552 12.416051 6.217371 8.094039 6 7 8 9 10 6 N 0.000000 7 N 5.091117 0.000000 8 N 6.943968 2.249249 0.000000 9 N 7.608866 10.667389 12.631203 0.000000 10 C 3.221930 2.980879 4.500688 10.364756 0.000000 11 C 2.492924 4.460392 5.940382 10.043057 1.559592 12 C 3.561041 2.435275 3.608053 10.391233 1.545828 13 C 4.666330 3.413809 4.405483 11.811242 1.534891 14 C 3.026506 5.387679 7.027862 10.099273 2.552696 15 C 1.294373 4.905196 6.494152 8.864566 2.558478 16 C 5.506444 4.292013 4.671994 12.901746 2.568706 17 C 5.500302 3.695743 4.729579 12.215310 2.549987 18 C 1.380366 6.003923 7.746078 6.860265 4.438976 19 C 6.836779 5.210053 5.218826 14.201825 3.858688 20 C 6.832766 4.716180 5.267091 13.571411 3.841395 21 C 6.034448 2.196546 1.321286 12.220581 3.606505 22 C 2.310259 6.499726 7.947689 7.763659 4.817702 23 C 7.384752 5.360217 5.474058 14.481922 4.324253 24 C 2.458788 6.709684 8.583416 5.385937 5.545655 25 C 6.394146 1.319677 1.353617 11.693593 4.130877 26 C 3.742615 7.898489 9.660880 4.826412 6.834237 27 C 2.833883 6.489194 8.544409 4.828019 5.596224 28 C 4.876888 8.748283 10.576723 3.505721 7.929552 29 C 4.217167 7.495081 9.563915 3.506777 6.886737 30 C 5.069898 8.570839 10.535179 2.591270 7.955531 31 C 6.469612 9.701391 11.670421 1.157428 9.276439 32 H 3.324953 4.972411 6.095351 10.932454 2.140340 33 H 2.943040 2.741402 4.157413 9.412207 2.159263 34 H 4.036647 3.306757 3.916435 11.069204 2.190085 35 H 2.797772 5.294363 7.174462 9.316002 2.829229 36 H 4.062760 5.511820 6.988070 11.061814 2.770421 37 H 3.260693 6.392111 7.985248 10.147123 3.500217 38 H 3.783965 1.940634 4.073968 9.691627 1.941837 39 H 5.282359 3.550604 4.970816 11.523334 2.715782 40 H 7.563384 6.043119 5.768001 15.035117 4.718909 41 H 7.580665 5.294294 5.856823 13.992267 4.713363 42 H 6.379783 3.225871 2.149358 12.819469 4.014963 43 H 3.352576 7.361438 8.691631 7.730179 5.837372 44 H 7.104026 2.100444 2.149675 11.862928 4.965929 45 H 4.101933 8.321503 9.928318 5.627721 7.128803 46 H 2.453403 5.730500 7.872094 5.646261 4.809199 47 H 5.841966 9.704113 11.456618 3.487292 8.910262 48 H 4.845872 7.616696 9.747446 3.488951 7.208603 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904519 3.077189 0.000000 15 C 1.508080 2.906748 3.876380 2.488181 0.000000 16 C 3.152117 3.094143 1.391766 3.825857 4.481568 17 C 3.570614 3.639054 1.393806 3.635751 4.923974 18 C 3.676832 4.440498 5.910918 4.280959 2.220089 19 C 4.429687 4.394152 2.446938 4.845296 5.816626 20 C 4.740552 4.799802 2.435483 4.689427 6.171570 21 C 4.906245 2.534603 3.628617 6.128189 5.434306 22 C 3.915983 4.587318 6.198002 4.752700 2.437069 23 C 5.062493 5.077512 2.789384 5.183522 6.521023 24 C 4.943356 5.555390 7.045899 5.336024 3.586066 25 C 5.647305 3.482067 4.227169 6.576374 6.158370 26 C 6.168686 6.700516 8.340291 6.599752 4.727591 27 C 5.221017 5.785660 7.051770 5.389545 4.120839 28 C 7.358860 7.821098 9.440783 7.676076 5.973973 29 C 6.581535 7.050355 8.319519 6.659453 5.504700 30 C 7.539535 7.977002 9.435072 7.705150 6.302076 31 C 8.918546 9.301094 10.737501 9.016299 7.717571 32 H 1.092618 2.820451 2.629921 2.150229 2.108305 33 H 2.801478 1.090914 3.464446 4.148513 2.583274 34 H 2.761980 1.088466 2.830901 4.234241 3.117349 35 H 2.165059 4.180553 3.548267 1.089608 2.745077 36 H 2.173335 4.243958 2.709030 1.091597 3.443627 37 H 2.164290 4.701713 4.017142 1.092084 2.717119 38 H 3.225623 2.420311 2.734870 3.778462 3.760821 39 H 3.764697 3.876368 2.128195 3.649036 4.958599 40 H 5.137195 5.075627 3.422139 5.619725 6.451425 41 H 5.626339 5.709204 3.420811 5.397525 7.033206 42 H 5.096064 2.872842 3.941479 6.406525 5.613181 43 H 4.950038 5.467484 7.200234 5.791715 3.496165 44 H 6.496046 4.465613 5.023391 7.292470 6.999136 45 H 6.352843 6.887162 8.609810 6.898003 4.855227 46 H 4.568577 5.174357 6.202531 4.638869 3.713050 47 H 8.297402 8.728814 10.425966 8.646577 6.869733 48 H 7.043970 7.472220 8.564500 6.993461 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633070 6.826971 0.000000 19 C 1.381734 2.781346 7.990110 0.000000 20 C 2.750477 1.389601 8.157704 2.421299 0.000000 21 C 3.758049 4.310679 6.812333 4.515505 4.990850 22 C 6.652839 7.302862 1.365149 8.000037 8.562576 23 C 2.360180 2.382279 8.642883 1.383971 1.382926 24 C 7.907560 7.806800 1.474515 9.258159 9.173342 25 C 4.882507 4.336134 7.258655 5.549833 5.060474 26 C 9.118983 9.163332 2.508882 10.482221 10.525465 27 C 8.100500 7.582963 2.482649 9.404685 8.955322 28 C 10.311692 10.155804 3.777638 11.668612 11.532138 29 C 9.419447 8.749931 3.760813 10.707169 10.112901 30 C 10.450111 9.974531 4.269020 11.774566 11.348904 31 C 11.799238 11.195617 5.702845 13.109808 12.561098 32 H 2.730344 3.847404 4.308751 3.954223 4.807959 33 H 4.129571 4.489626 3.619978 5.458294 5.741313 34 H 2.886439 4.124122 4.769295 4.158718 5.113076 35 H 4.558220 3.852390 4.094875 5.580369 5.004123 36 H 3.371875 3.011339 5.346886 4.154539 3.853840 37 H 4.539822 4.635410 4.297710 5.500920 5.579129 38 H 4.019241 2.902837 4.940673 5.075036 4.221756 39 H 3.346577 1.082517 6.628927 3.863807 2.145902 40 H 2.150235 3.863638 8.634785 1.082349 3.406734 41 H 3.833451 2.163846 8.932687 3.394930 1.083091 42 H 3.696323 4.807675 7.076426 4.381753 5.368576 43 H 7.572348 8.342218 2.208862 8.907819 9.588275 44 H 5.767000 4.884359 7.970797 6.329743 5.514285 45 H 9.243740 9.554880 2.738303 10.607402 10.889561 46 H 7.335683 6.621385 2.669118 8.596816 7.983870 47 H 11.243944 11.186314 4.651800 12.608720 12.560754 48 H 9.755763 8.829147 4.627757 10.990576 10.160937 21 22 23 24 25 21 C 0.000000 22 C 6.877820 0.000000 23 C 5.057519 8.841456 0.000000 24 C 7.795005 2.536578 9.798866 0.000000 25 C 2.090439 7.684997 5.602165 7.940375 0.000000 26 C 8.857055 3.024695 11.097469 1.399334 9.079464 27 C 7.922949 3.767706 9.755930 1.398602 7.708995 28 C 9.882775 4.405925 12.201028 2.419729 9.891885 29 C 9.052225 4.948741 10.989669 2.419707 8.645928 30 C 9.974129 5.208876 12.155769 2.794668 9.697479 31 C 11.198779 6.619080 13.430799 4.228510 10.770685 32 H 4.946457 4.216075 4.823773 5.691125 6.037472 33 H 3.196449 3.838681 6.118601 4.634796 3.873735 34 H 2.646112 4.602995 5.098845 6.028157 4.138328 35 H 6.405422 4.860641 5.737924 4.898918 6.527628 36 H 6.158838 5.777565 4.330540 6.398312 6.582416 37 H 7.007842 4.626078 5.936652 5.362705 7.594296 38 H 3.697726 5.684334 5.121588 5.621483 3.161264 39 H 4.699130 7.294507 3.367809 7.439040 4.285014 40 H 5.021349 8.493855 2.159851 9.967305 6.293844 41 H 5.777319 9.439224 2.140006 9.853100 5.529340 42 H 1.080589 6.935215 5.160537 8.175374 3.149344 43 H 7.616498 1.079278 9.812378 2.940955 8.493887 44 H 3.134861 8.510266 6.188782 8.512341 1.080665 45 H 9.031900 2.728237 11.339631 2.159880 9.482226 46 H 7.297805 4.030395 8.850711 2.142379 6.971296 47 H 10.747707 5.066261 13.191203 3.402144 10.819032 48 H 9.357952 5.889136 11.141966 3.402306 8.719096 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140780 8.073323 7.518206 8.387590 33 H 5.729875 4.912699 6.821121 6.148453 7.004341 34 H 7.064872 6.465925 8.276964 7.770620 8.591783 35 H 6.222864 4.700736 7.164998 5.885042 7.023169 36 H 7.680223 6.374550 8.740130 7.612956 8.713950 37 H 6.504141 5.571620 7.605235 6.821147 7.746579 38 H 6.953979 5.251522 7.800878 6.323481 7.529365 39 H 8.825418 7.036136 9.710155 8.110565 9.395160 40 H 11.131903 10.222929 12.367294 11.552773 12.563541 41 H 11.230152 9.506838 12.165128 10.587575 11.875862 42 H 9.166864 8.467333 10.273132 9.652315 10.497098 43 H 2.914287 4.308200 4.247705 5.307132 5.285076 44 H 9.651582 8.130515 10.352832 8.945658 10.031801 45 H 1.083786 3.397238 2.129445 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792683 0.000000 33 H 8.323096 3.266356 0.000000 34 H 9.955469 2.609232 1.777474 0.000000 35 H 8.269950 3.056907 4.252511 4.737693 0.000000 36 H 9.998101 2.499117 4.718434 4.534220 1.773728 37 H 9.061770 2.475843 4.855546 4.874938 1.772307 38 H 8.696786 4.038325 2.602115 3.469906 3.476146 39 H 10.547018 4.309737 4.531628 4.586280 3.548030 40 H 13.925701 4.478120 6.132917 4.635866 6.449528 41 H 13.025584 5.787444 6.596933 6.114252 5.567982 42 H 11.768302 4.908985 3.577191 2.545421 6.839443 43 H 6.624429 5.149970 4.681325 5.387658 5.914993 44 H 11.007303 6.968964 4.770269 5.190431 7.125858 45 H 4.580118 6.836561 5.939400 7.089132 6.680808 46 H 4.595369 5.573770 4.417245 5.955213 3.853168 47 H 2.673005 8.950171 7.712446 9.118785 8.180597 48 H 2.673250 8.046655 6.631921 8.289563 6.106268 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979986 4.813315 0.000000 39 H 3.160115 4.704809 2.417817 0.000000 40 H 4.958566 6.145951 6.051972 4.946065 0.000000 41 H 4.520974 6.285799 4.772443 2.497970 4.292602 42 H 6.427880 7.183818 4.527278 5.369683 4.667859 43 H 6.811897 5.585114 6.679971 8.355044 9.333349 44 H 7.265424 8.341871 3.684971 4.668808 7.108446 45 H 7.984113 6.705846 7.484071 9.328864 11.167681 46 H 5.550959 4.970027 4.332566 6.017776 9.468329 47 H 9.722221 8.513518 8.833316 10.767374 13.269073 48 H 7.862467 7.240298 6.401342 8.083092 11.894706 41 42 43 44 45 41 H 0.000000 42 H 6.243776 0.000000 43 H 10.483841 7.600807 0.000000 44 H 5.794002 4.164927 9.321550 0.000000 45 H 11.664733 9.218132 2.254602 10.136915 0.000000 46 H 8.489353 7.909489 4.778122 7.366645 4.288357 47 H 13.215230 11.089627 4.697719 11.287722 2.452659 48 H 10.532374 10.049668 6.327492 8.898059 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747197 0.0627363 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4849137431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000001 -0.000000 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1144. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1453 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1144. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2405 726. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000538 -0.000002719 -0.000002073 2 9 0.000000346 -0.000001994 -0.000000432 3 9 -0.000000235 0.000001182 0.000000349 4 8 -0.000000295 0.000001221 0.000000506 5 7 -0.000000089 -0.000000970 0.000002850 6 7 0.000000328 -0.000000111 -0.000001331 7 7 -0.000000255 0.000000306 0.000003169 8 7 0.000000159 -0.000000840 0.000004761 9 7 -0.000000348 0.000002119 -0.000000574 10 6 0.000000012 0.000000073 0.000000209 11 6 0.000000065 -0.000000259 -0.000001416 12 6 0.000000182 -0.000001095 0.000001200 13 6 -0.000000107 0.000000410 0.000000010 14 6 -0.000000033 0.000000882 -0.000002529 15 6 0.000000152 -0.000001084 -0.000001239 16 6 -0.000000002 -0.000000762 0.000000121 17 6 -0.000000275 0.000001736 0.000000608 18 6 0.000000023 -0.000001145 -0.000001630 19 6 0.000000246 -0.000000422 0.000000093 20 6 -0.000000488 0.000001997 0.000000593 21 6 0.000000333 -0.000001705 0.000003600 22 6 0.000000595 -0.000002402 -0.000001692 23 6 -0.000000160 0.000000970 0.000000096 24 6 0.000000199 -0.000000385 -0.000001291 25 6 -0.000000392 0.000000431 0.000004679 26 6 0.000000338 -0.000001154 -0.000001590 27 6 -0.000000191 0.000001040 -0.000000855 28 6 0.000000095 -0.000000566 -0.000001279 29 6 -0.000000269 0.000001651 -0.000000590 30 6 -0.000000126 0.000000949 -0.000001037 31 6 -0.000000294 0.000001498 -0.000000678 32 1 0.000000320 -0.000001168 -0.000001772 33 1 0.000000179 -0.000001223 0.000001309 34 1 0.000000351 -0.000002201 0.000000889 35 1 -0.000000254 0.000001800 -0.000002129 36 1 -0.000000146 0.000001372 -0.000002420 37 1 0.000000004 0.000000625 -0.000003538 38 1 -0.000000301 0.000001390 0.000001627 39 1 -0.000000474 0.000002553 0.000000725 40 1 0.000000222 -0.000001306 -0.000000261 41 1 -0.000000618 0.000003075 0.000000785 42 1 0.000000368 -0.000002569 0.000003229 43 1 0.000000704 -0.000003277 -0.000002003 44 1 -0.000000382 0.000001080 0.000005395 45 1 0.000000470 -0.000002239 -0.000001990 46 1 -0.000000267 0.000001584 -0.000000561 47 1 0.000000277 -0.000001094 -0.000001646 48 1 -0.000000506 0.000002749 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005395 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000059 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 5.46D-12 DEPred=-2.32D-11 R=-2.35D-01 Trust test=-2.35D-01 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-7.28733885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30143 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62596 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94247 0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A40 2.04404 0.00000 0.00000 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D121 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.091383D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747300 -1.743824 2.565067 2 9 0 -3.543916 -1.092388 1.743311 3 9 0 -7.012266 -1.094052 -1.394648 4 8 0 -0.864938 0.257823 -1.278709 5 7 0 -2.114338 2.041051 0.697263 6 7 0 1.541053 -1.028290 0.241960 7 7 0 -1.823945 2.732771 -0.429228 8 7 0 -3.466200 3.759440 0.714478 9 7 0 8.629807 0.991801 -1.645804 10 6 0 -1.554006 -0.222508 -0.148058 11 6 0 -0.891255 -1.574431 0.258628 12 6 0 -1.417107 0.803479 1.000068 13 6 0 -3.033844 -0.459031 -0.479764 14 6 0 -0.807064 -2.534098 -0.932206 15 6 0 0.474436 -1.400001 0.874069 16 6 0 -3.958615 -0.880209 0.471247 17 6 0 -3.520153 -0.263901 -1.771321 18 6 0 2.646797 -0.984812 1.067096 19 6 0 -5.295200 -1.101245 0.199451 20 6 0 -4.854836 -0.472613 -2.096978 21 6 0 -3.095968 2.667841 1.360339 22 6 0 2.403125 -1.339563 2.362630 23 6 0 -5.719290 -0.887646 -1.100510 24 6 0 3.942754 -0.568975 0.499847 25 6 0 -2.662293 3.750478 -0.374527 26 6 0 5.123741 -0.629140 1.248035 27 6 0 4.000759 -0.101200 -0.816933 28 6 0 6.329856 -0.228354 0.701860 29 6 0 5.202469 0.301227 -1.373879 30 6 0 6.374303 0.240239 -0.615010 31 6 0 7.622245 0.655958 -1.185731 32 1 0 -1.536909 -2.014345 1.022448 33 1 0 -0.359603 1.030082 1.143002 34 1 0 -1.830302 0.414701 1.928981 35 1 0 -0.148686 -2.126441 -1.698756 36 1 0 -1.794588 -2.698527 -1.367342 37 1 0 -0.410368 -3.498508 -0.607872 38 1 0 -1.055018 1.212106 -1.357860 39 1 0 -2.820814 0.053023 -2.534424 40 1 0 -5.976134 -1.427359 0.974989 41 1 0 -5.224470 -0.319192 -3.103417 42 1 0 -3.498443 2.302317 2.294190 43 1 0 3.089269 -1.380399 3.194724 44 1 0 -2.688788 4.508213 -1.144574 45 1 0 5.108280 -0.998646 2.266768 46 1 0 3.087368 -0.056733 -1.396389 47 1 0 7.239441 -0.279339 1.288867 48 1 0 5.237955 0.664041 -2.394597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417487 0.000000 3 F 8.735698 4.677205 0.000000 4 O 4.623907 4.258239 6.295288 0.000000 5 N 5.099308 3.599493 6.180183 2.940301 0.000000 6 N 2.557119 5.302365 8.708736 3.123350 4.794793 7 N 5.967999 4.723354 6.518841 2.786877 1.353436 8 N 7.173855 4.960320 6.370195 4.795903 2.186479 9 N 9.346068 12.807399 15.782531 9.530145 11.046607 10 C 3.869297 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391914 3.841880 12 C 3.690885 2.944493 6.375037 2.407376 1.452379 13 C 5.021826 2.367146 4.131356 2.419989 2.912266 14 C 3.907876 4.089899 6.386870 2.813936 5.029524 15 C 1.747038 4.122786 7.828882 3.029316 4.309739 16 C 5.222600 1.354674 3.584979 3.732064 3.462109 17 C 6.261437 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228465 9.968431 4.402184 5.653409 19 C 6.520801 2.334647 2.342973 4.864077 4.498858 20 C 7.398282 4.104931 2.352436 4.137921 4.651518 21 C 5.973681 3.806133 6.089268 4.213105 1.340199 22 C 1.716439 5.984308 10.140365 5.146963 5.882981 23 C 7.482398 3.586292 1.341978 4.990851 4.980455 24 C 3.982000 7.607259 11.130017 5.192375 6.598452 25 C 7.103090 5.358717 6.590324 4.030716 2.090725 26 C 4.704288 8.694146 12.429102 6.560138 7.734536 27 C 4.972035 8.028663 11.072769 4.900728 6.654054 28 C 6.077262 9.966070 13.533550 7.478240 8.743834 29 C 6.288565 9.389264 12.294184 6.068308 7.800787 30 C 6.761106 10.281471 13.475473 7.269622 8.776218 31 C 8.190989 11.675579 14.740254 8.497025 10.013251 32 H 2.769561 2.323300 6.055479 3.302971 4.109185 33 H 3.307878 3.873642 7.430312 2.591608 2.073604 34 H 3.421676 2.289599 6.338422 3.353478 2.059811 35 H 4.373714 4.944156 6.947448 2.524712 5.193523 36 H 4.778755 3.913566 5.458868 3.100341 5.179617 37 H 3.806133 4.597456 7.070041 3.842744 5.940842 38 H 5.232134 4.595930 6.388155 0.976243 2.456185 39 H 6.478033 4.487078 4.492565 2.333284 3.859426 40 H 6.916145 2.572588 2.607652 5.834665 5.198121 41 H 8.356035 5.187761 2.591623 4.761095 5.448746 42 H 5.871198 3.439412 6.122891 4.886810 2.129362 43 H 2.452216 6.796226 11.098889 6.191213 6.709780 44 H 8.040902 6.359077 7.080986 4.627119 3.131972 45 H 4.434232 8.668522 12.661860 7.058927 7.991827 46 H 4.900543 7.409739 10.152765 3.966549 5.986804 47 H 6.776525 10.823509 14.525018 8.518330 9.655432 48 H 7.110700 9.865525 12.416066 6.217356 8.093946 6 7 8 9 10 6 N 0.000000 7 N 5.091099 0.000000 8 N 6.943935 2.249248 0.000000 9 N 7.608866 10.667331 12.631079 0.000000 10 C 3.221924 2.980872 4.500707 10.364740 0.000000 11 C 2.492925 4.460386 5.940398 10.043059 1.559592 12 C 3.561014 2.435277 3.608054 10.391178 1.545828 13 C 4.666329 3.413797 4.405525 11.811237 1.534892 14 C 3.026512 5.387665 7.027887 10.099293 2.552696 15 C 1.294373 4.905196 6.494145 8.864567 2.558479 16 C 5.506438 4.292004 4.672043 12.901732 2.568707 17 C 5.500310 3.695725 4.729628 12.215321 2.549987 18 C 1.380366 6.003911 7.746032 6.860264 4.438970 19 C 6.836775 5.210042 5.218885 14.201818 3.858688 20 C 6.832775 4.716162 5.267150 13.571428 3.841396 21 C 6.034412 2.196545 1.321287 12.220466 3.606525 22 C 2.310260 6.499731 7.947655 7.763657 4.817702 23 C 7.384754 5.360201 5.474121 14.481929 4.324253 24 C 2.458788 6.709658 8.583347 5.385936 5.545646 25 C 6.394123 1.319677 1.353617 11.693501 4.130884 26 C 3.742613 7.898480 9.660818 4.826412 6.834232 27 C 2.833885 6.489135 8.544310 4.828018 5.596206 28 C 4.876888 8.748262 10.576643 3.505721 7.929544 29 C 4.217169 7.495015 9.563801 3.506776 6.886718 30 C 5.069898 8.570793 10.535076 2.591270 7.955518 31 C 6.469612 9.701337 11.670305 1.157428 9.276424 32 H 3.324954 4.972410 6.095376 10.932456 2.140340 33 H 2.943003 2.741415 4.157400 9.412141 2.159263 34 H 4.036620 3.306757 3.916435 11.069147 2.190083 35 H 2.797773 5.294350 7.174483 9.316017 2.829232 36 H 4.062764 5.511799 6.988105 11.061830 2.770417 37 H 3.260710 6.392101 7.985270 10.147164 3.500217 38 H 3.783965 1.940626 4.073978 9.691608 1.941836 39 H 5.282370 3.550584 4.970857 11.523353 2.715781 40 H 7.563378 6.043111 5.768061 15.035105 4.718910 41 H 7.580678 5.294274 5.856883 13.992295 4.713364 42 H 6.379743 3.225871 2.149358 12.819339 4.014990 43 H 3.352576 7.361445 8.691591 7.730175 5.837371 44 H 7.104006 2.100444 2.149676 11.862840 4.965933 45 H 4.101930 8.321514 9.928278 5.627722 7.128803 46 H 2.453406 5.730421 7.871988 5.646261 4.809175 47 H 5.841965 9.704103 11.456544 3.487292 8.910257 48 H 4.845875 7.616610 9.747316 3.488951 7.208581 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077199 0.000000 15 C 1.508080 2.906740 3.876380 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825873 4.481562 17 C 3.570615 3.639053 1.393805 3.635761 4.923978 18 C 3.676831 4.440473 5.910914 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845315 5.816620 20 C 4.740554 4.799801 2.435483 4.689442 6.171573 21 C 4.906261 2.534603 3.628659 6.128214 5.434297 22 C 3.915984 4.587306 6.197997 4.752702 2.437069 23 C 5.062495 5.077511 2.789383 5.183541 6.521021 24 C 4.943356 5.555354 7.045895 5.336033 3.586066 25 C 5.647310 3.482068 4.227185 6.576380 6.158368 26 C 6.168685 6.700491 8.340289 6.599754 4.727590 27 C 5.221019 5.785603 7.051763 5.389568 4.120840 28 C 7.358860 7.821064 9.440780 7.676083 5.973973 29 C 6.581538 7.050295 8.319512 6.659477 5.504702 30 C 7.539536 7.976953 9.435067 7.705166 6.302077 31 C 8.918548 9.301041 10.737496 9.016317 7.717572 32 H 1.092618 2.820459 2.629915 2.150230 2.108304 33 H 2.801474 1.090914 3.464447 4.148504 2.583264 34 H 2.761980 1.088466 2.830896 4.234243 3.117338 35 H 2.165059 4.180548 3.548286 1.089608 2.745073 36 H 2.173335 4.243958 2.709039 1.091597 3.443627 37 H 2.164289 4.701712 4.017146 1.092084 2.717123 38 H 3.225623 2.420312 2.734868 3.778452 3.760830 39 H 3.764697 3.876366 2.128194 3.649039 4.958607 40 H 5.137197 5.075628 3.422139 5.619746 6.451417 41 H 5.626342 5.709203 3.420811 5.397540 7.033212 42 H 5.096088 2.872843 3.941537 6.406563 5.613169 43 H 4.950038 5.467473 7.200229 5.791716 3.496165 44 H 6.496049 4.465615 5.023400 7.292470 6.999135 45 H 6.352840 6.887151 8.609808 6.897995 4.855224 46 H 4.568581 5.174289 6.202522 4.638901 3.713053 47 H 8.297401 8.728787 10.425964 8.646580 6.869733 48 H 7.043975 7.472151 8.564492 6.993492 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633058 6.826976 0.000000 19 C 1.381734 2.781346 7.990099 0.000000 20 C 2.750478 1.389601 8.157709 2.421299 0.000000 21 C 3.758099 4.310724 6.812284 4.515562 4.990904 22 C 6.652824 7.302864 1.365150 8.000022 8.562576 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907548 7.806808 1.474515 9.258150 9.173351 25 C 4.882525 4.336150 7.258629 5.549853 5.060492 26 C 9.118971 9.163341 2.508882 10.482210 10.525474 27 C 8.100488 7.582971 2.482650 9.404679 8.955335 28 C 10.311679 10.155814 3.777637 11.668602 11.532150 29 C 9.419434 8.749941 3.760813 10.707163 10.112916 30 C 10.450098 9.974541 4.269020 11.774558 11.348918 31 C 11.799225 11.195628 5.702844 13.109801 12.561114 32 H 2.730338 3.847396 4.308751 3.954216 4.807951 33 H 4.129571 4.489627 3.619945 5.458293 5.741314 34 H 2.886433 4.124116 4.769266 4.158712 5.113070 35 H 4.558242 3.852417 4.094873 5.580397 5.004156 36 H 3.371899 3.011342 5.346889 4.154568 3.853852 37 H 4.539829 4.635414 4.297725 5.500930 5.579138 38 H 4.019241 2.902833 4.940678 5.075033 4.221752 39 H 3.346577 1.082517 6.628938 3.863807 2.145903 40 H 2.150235 3.863638 8.634771 1.082349 3.406734 41 H 3.833452 2.163846 8.932697 3.394930 1.083091 42 H 3.696397 4.807736 7.076366 4.381837 5.368649 43 H 7.572330 8.342220 2.208862 8.907800 9.588274 44 H 5.767012 4.884367 7.970777 6.329756 5.514296 45 H 9.243728 9.554887 2.738302 10.607390 10.889567 46 H 7.335670 6.621392 2.669118 8.596811 7.983883 47 H 11.243932 11.186324 4.651800 12.608710 12.560765 48 H 9.755751 8.829156 4.627757 10.990572 10.160954 21 22 23 24 25 21 C 0.000000 22 C 6.877783 0.000000 23 C 5.057577 8.841448 0.000000 24 C 7.794935 2.536577 9.798867 0.000000 25 C 2.090439 7.684986 5.602185 7.940330 0.000000 26 C 8.856992 3.024694 11.097469 1.399334 9.079432 27 C 7.922855 3.767705 9.755935 1.398602 7.708917 28 C 9.882696 4.405923 12.201030 2.419729 9.891838 29 C 9.052119 4.948739 10.989676 2.419707 8.645838 30 C 9.974030 5.208874 12.155773 2.794667 9.697405 31 C 11.198671 6.619077 13.430806 4.228509 10.770600 32 H 4.946484 4.216075 4.823765 5.691126 6.037484 33 H 3.196433 3.838669 6.118601 4.634750 3.873736 34 H 2.646111 4.602977 5.098838 6.028118 4.138329 35 H 6.405441 4.860635 5.737957 4.898922 6.527632 36 H 6.158876 5.777567 4.330563 6.398319 6.582421 37 H 7.007865 4.626085 5.936662 5.362730 7.594301 38 H 3.697736 5.684348 5.121584 5.621481 3.161267 39 H 4.699167 7.294517 3.367809 7.439054 4.285027 40 H 5.021406 8.493835 2.159850 9.967292 6.293864 41 H 5.777370 9.439228 2.140006 9.853116 5.529358 42 H 1.080589 6.935163 5.160621 8.175291 3.149344 43 H 7.616454 1.079278 9.812367 2.940953 8.493875 44 H 3.134861 8.510261 6.188794 8.512303 1.080665 45 H 9.031855 2.728237 11.339628 2.159879 9.482216 46 H 7.297705 4.030393 8.850717 2.142379 6.971202 47 H 10.747634 5.066260 13.191204 3.402144 10.818994 48 H 9.357832 5.889134 11.141975 3.402306 8.718985 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140783 8.073322 7.518209 8.387592 33 H 5.729844 4.912627 6.821080 6.148379 7.004281 34 H 7.064843 6.465869 8.276927 7.770561 8.591732 35 H 6.222859 4.700756 7.164998 5.885064 7.023180 36 H 7.680224 6.374567 8.740134 7.612974 8.713962 37 H 6.504154 5.571665 7.605255 6.821194 7.746614 38 H 6.953987 5.251500 7.800880 6.323456 7.529353 39 H 8.825434 7.036150 9.710173 8.110581 9.395178 40 H 11.131887 10.222919 12.367279 11.552763 12.563529 41 H 11.230167 9.506859 12.165148 10.587600 11.875885 42 H 9.166784 8.467231 10.273036 9.652200 10.496986 43 H 2.914286 4.308196 4.247703 5.307128 5.285072 44 H 9.651558 8.130441 10.352793 8.945571 10.031732 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323032 3.266362 0.000000 34 H 9.955414 2.609242 1.777474 0.000000 35 H 8.269964 3.056907 4.252495 4.737691 0.000000 36 H 9.998115 2.499120 4.718426 4.534227 1.773728 37 H 9.061808 2.475839 4.855540 4.874940 1.772307 38 H 8.696771 4.038325 2.602124 3.469906 3.476139 39 H 10.547036 4.309729 4.531630 4.586275 3.548052 40 H 13.925689 4.478115 6.132916 4.635861 6.449556 41 H 13.025610 5.787435 6.596934 6.114246 5.568016 42 H 11.768180 4.909023 3.577168 2.545421 6.839473 43 H 6.624425 5.149971 4.681314 5.387640 5.914987 44 H 11.007223 6.968972 4.770272 5.190432 7.125859 45 H 4.580119 6.836557 5.939388 7.089116 6.680793 46 H 4.595369 5.573774 4.417158 5.955150 3.853202 47 H 2.673004 8.950170 7.712414 9.118753 8.180593 48 H 2.673250 8.046660 6.631836 8.289497 6.106299 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979963 4.813309 0.000000 39 H 3.160103 4.704809 2.417811 0.000000 40 H 4.958599 6.145963 6.051970 4.946065 0.000000 41 H 4.520982 6.285807 4.772439 2.497971 4.292602 42 H 6.427938 7.183853 4.527290 5.369732 4.667946 43 H 6.811899 5.585121 6.679986 8.355053 9.333325 44 H 7.265419 8.341872 3.684972 4.668814 7.108460 45 H 7.984106 6.705843 7.484089 9.328879 11.167663 46 H 5.550984 4.970083 4.332528 6.017789 9.468321 47 H 9.722222 8.513532 8.833324 10.767392 13.269057 48 H 7.862492 7.240355 6.401305 8.083108 11.894698 41 42 43 44 45 41 H 0.000000 42 H 6.243848 0.000000 43 H 10.483844 7.600744 0.000000 44 H 5.794013 4.164927 9.321545 0.000000 45 H 11.664744 9.218068 2.254604 10.136913 0.000000 46 H 8.489374 7.909386 4.778118 7.366554 4.288357 47 H 13.215249 11.089534 4.697717 11.287693 2.452660 48 H 10.532402 10.049543 6.327487 8.897947 4.950725 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747188 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4851242674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1331 384. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000685 -0.000002759 -0.000001669 2 9 0.000000454 -0.000002067 -0.000000236 3 9 -0.000000247 0.000001198 0.000000280 4 8 -0.000000281 0.000001419 0.000000590 5 7 0.000000170 -0.000000621 0.000002537 6 7 -0.000000228 -0.000000433 -0.000001329 7 7 -0.000000130 0.000000380 0.000003502 8 7 -0.000000193 -0.000001048 0.000004976 9 7 -0.000000386 0.000002041 -0.000000528 10 6 -0.000000055 0.000000064 0.000000103 11 6 0.000000178 -0.000000448 -0.000001434 12 6 0.000000154 -0.000001277 0.000001243 13 6 -0.000000006 0.000000297 0.000000521 14 6 -0.000000165 0.000001063 -0.000002309 15 6 0.000000287 -0.000000664 -0.000001833 16 6 0.000000301 -0.000000556 -0.000000414 17 6 -0.000000382 0.000001695 0.000000414 18 6 0.000000586 -0.000000858 -0.000001248 19 6 -0.000000165 -0.000000469 -0.000000232 20 6 -0.000000290 0.000002043 0.000000484 21 6 -0.000000089 -0.000001336 0.000003467 22 6 0.000000403 -0.000002523 -0.000001964 23 6 -0.000000188 0.000000836 0.000000622 24 6 0.000000014 -0.000000421 -0.000001313 25 6 0.000000028 -0.000000009 0.000004536 26 6 0.000000170 -0.000001150 -0.000001604 27 6 -0.000000120 0.000000948 -0.000000691 28 6 0.000000237 -0.000000398 -0.000001673 29 6 -0.000000232 0.000001665 -0.000000639 30 6 -0.000000111 0.000000818 -0.000000719 31 6 -0.000000268 0.000001597 -0.000000775 32 1 0.000000241 -0.000001209 -0.000001709 33 1 0.000000215 -0.000001290 0.000001205 34 1 0.000000398 -0.000002050 0.000000909 35 1 -0.000000249 0.000001747 -0.000002156 36 1 -0.000000181 0.000001350 -0.000002438 37 1 0.000000053 0.000000575 -0.000003581 38 1 -0.000000333 0.000001367 0.000001541 39 1 -0.000000543 0.000002591 0.000000674 40 1 0.000000296 -0.000001284 -0.000000225 41 1 -0.000000576 0.000003083 0.000000791 42 1 0.000000395 -0.000002646 0.000003241 43 1 0.000000658 -0.000003343 -0.000001975 44 1 -0.000000452 0.000001103 0.000005479 45 1 0.000000514 -0.000002226 -0.000001964 46 1 -0.000000306 0.000001589 -0.000000617 47 1 0.000000239 -0.000001108 -0.000001628 48 1 -0.000000498 0.000002722 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005479 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000062 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 2.73D-11 DEPred=-3.09D-11 R=-8.83D-01 Trust test=-8.83D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-4.93260413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058868D-03 Quartic linear search produced a step of -0.77093. Iteration 1 RMS(Cart)= 0.00003424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.74460 0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 -0.00000 2.18722 R16 2.94720 0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 0.00000 -0.00000 2.62597 R31 2.04566 0.00000 -0.00000 0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 -0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 -0.00000 0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 -0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 -0.00000 0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 -0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 0.00000 1.87239 A10 1.90344 -0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.90973 -0.00000 -0.00000 0.00000 0.00000 1.90973 A14 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 -0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 0.00000 -0.00000 1.85479 A18 1.91768 0.00000 -0.00000 0.00000 0.00000 1.91768 A19 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 0.00000 0.00000 -0.00000 0.00000 1.87173 A21 1.94785 -0.00000 -0.00000 0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 0.00000 0.00000 0.00000 1.87554 A24 1.89761 0.00000 -0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 0.00000 0.00000 0.00000 0.00000 1.94247 A26 1.90748 -0.00000 0.00000 -0.00000 0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 0.00000 0.00000 -0.00000 0.00000 2.11189 A29 2.03054 -0.00000 -0.00000 0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 -0.00000 0.00000 1.92384 A31 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 -0.00000 0.00000 1.92022 A33 1.89921 -0.00000 -0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 -0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 -0.00000 0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 -0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 0.00000 -0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 -0.00000 -0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 -0.00000 -0.00000 0.00000 -0.00000 2.04404 A41 2.16126 0.00000 0.00000 -0.00000 0.00000 2.16126 A42 2.13087 -0.00000 -0.00000 -0.00000 -0.00000 2.13087 A43 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 -0.00000 -0.00000 -0.00000 -0.00000 1.99996 A46 2.07484 -0.00000 -0.00000 0.00000 -0.00000 2.07484 A47 2.20837 0.00000 0.00000 -0.00000 0.00000 2.20837 A48 2.04485 -0.00000 -0.00000 0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 -0.00000 0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 -0.00000 0.00000 2.12558 A51 2.06758 0.00000 0.00000 -0.00000 0.00000 2.06758 A52 2.12267 -0.00000 -0.00000 -0.00000 -0.00000 2.12267 A53 2.09294 0.00000 -0.00000 0.00000 0.00000 2.09294 A54 1.92813 -0.00000 -0.00000 -0.00000 -0.00000 1.92813 A55 2.14383 -0.00000 -0.00000 0.00000 -0.00000 2.14383 A56 2.21121 0.00000 0.00000 -0.00000 0.00000 2.21122 A57 1.92338 0.00000 0.00000 0.00000 0.00000 1.92338 A58 2.11000 -0.00000 -0.00000 -0.00000 -0.00000 2.11000 A59 2.24979 0.00000 0.00000 0.00000 0.00000 2.24979 A60 2.06847 0.00000 0.00000 -0.00000 0.00000 2.06847 A61 2.08345 -0.00000 -0.00000 0.00000 -0.00000 2.08345 A62 2.13127 -0.00000 -0.00000 0.00000 -0.00000 2.13127 A63 2.12227 0.00000 0.00000 0.00000 0.00000 2.12228 A64 2.08630 -0.00000 0.00000 0.00000 0.00000 2.08630 A65 2.07461 -0.00000 -0.00000 -0.00000 -0.00000 2.07461 A66 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A67 2.12559 -0.00000 0.00000 -0.00000 0.00000 2.12559 A68 2.15804 -0.00000 -0.00000 -0.00000 -0.00000 2.15804 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07412 -0.00000 -0.00000 -0.00000 -0.00000 2.07412 A72 2.10834 0.00000 0.00000 0.00000 0.00000 2.10835 A73 2.07450 -0.00000 0.00000 -0.00000 -0.00000 2.07450 A74 2.10033 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A75 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A76 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A77 2.09339 0.00000 0.00000 -0.00000 0.00000 2.09339 A78 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A79 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A80 2.09274 -0.00000 -0.00000 -0.00000 -0.00000 2.09274 A81 2.09363 -0.00000 -0.00000 -0.00000 -0.00000 2.09363 A82 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09560 -0.00000 -0.00000 0.00000 0.00000 2.09560 A84 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 A85 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.12155 -0.00000 -0.00000 0.00000 -0.00000 3.12154 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.13165 0.00000 0.00000 0.00000 0.00000 3.13165 D5 -2.81276 -0.00000 0.00000 0.00000 0.00000 -2.81276 D6 -0.73142 -0.00000 0.00000 0.00000 0.00000 -0.73142 D7 1.38945 -0.00000 0.00000 0.00000 0.00000 1.38945 D8 3.11486 -0.00000 -0.00002 -0.00000 -0.00002 3.11484 D9 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98062 -0.00000 -0.00002 -0.00000 -0.00002 -0.98064 D11 1.10874 -0.00000 -0.00002 -0.00000 -0.00002 1.10872 D12 -3.11478 -0.00000 -0.00002 -0.00000 -0.00002 -3.11480 D13 2.12784 -0.00000 -0.00004 -0.00001 -0.00005 2.12780 D14 -2.06598 -0.00000 -0.00004 -0.00001 -0.00005 -2.06603 D15 -0.00632 -0.00000 -0.00004 -0.00001 -0.00005 -0.00637 D16 -0.00451 0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D17 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D18 -3.11584 0.00000 0.00002 0.00000 0.00002 -3.11582 D19 0.03122 0.00000 0.00002 0.00000 0.00002 0.03125 D20 -0.00661 -0.00000 -0.00000 -0.00000 -0.00000 -0.00661 D21 -3.12022 0.00000 0.00000 -0.00000 0.00000 -3.12022 D22 0.00308 0.00000 0.00000 0.00000 0.00000 0.00309 D23 -3.13378 -0.00000 -0.00000 0.00000 -0.00000 -3.13378 D24 0.00449 0.00000 -0.00000 -0.00000 -0.00000 0.00449 D25 -3.14038 0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D26 0.00675 -0.00000 0.00000 0.00000 0.00000 0.00675 D27 -3.14058 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0.00000 0.00000 0.00000 0.00001 -0.95309 D46 -3.03913 -0.00000 0.00001 0.00000 0.00001 -3.03912 D47 1.14213 -0.00000 0.00000 0.00000 0.00001 1.14213 D48 -3.09324 0.00000 0.00000 0.00000 0.00000 -3.09323 D49 0.05333 0.00000 0.00000 0.00000 0.00000 0.05334 D50 1.13171 -0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00490 -0.00000 0.00000 0.00000 0.00000 -2.00490 D52 -0.98601 -0.00000 0.00000 0.00000 0.00000 -0.98601 D53 2.16056 -0.00000 0.00000 0.00000 0.00000 2.16056 D54 1.12515 0.00000 -0.00001 -0.00000 -0.00001 1.12514 D55 -0.97777 0.00000 -0.00001 -0.00000 -0.00001 -0.97778 D56 -3.06705 0.00000 -0.00001 -0.00000 -0.00001 -3.06706 D57 -1.07358 -0.00000 -0.00001 -0.00000 -0.00001 -1.07359 D58 3.10669 -0.00000 -0.00001 -0.00000 -0.00001 3.10668 D59 1.01741 -0.00000 -0.00001 -0.00000 -0.00001 1.01740 D60 -3.11878 -0.00000 -0.00001 -0.00000 -0.00001 -3.11879 D61 1.06149 -0.00000 -0.00001 -0.00000 -0.00001 1.06148 D62 -1.02779 -0.00000 -0.00001 -0.00000 -0.00001 -1.02780 D63 1.94483 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0.00000 0.00000 0.00000 -0.00055 D82 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D83 3.13258 0.00000 0.00000 0.00000 0.00000 3.13258 D84 -0.00782 0.00000 0.00000 0.00000 0.00000 -0.00782 D85 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00187 D86 -3.13369 -0.00000 -0.00000 -0.00000 -0.00001 -3.13369 D87 3.13832 0.00000 0.00000 -0.00000 0.00000 3.13832 D88 0.00275 0.00000 0.00000 -0.00000 -0.00000 0.00275 D89 -3.03095 -0.00000 -0.00002 -0.00002 -0.00004 -3.03098 D90 0.11136 -0.00000 -0.00002 -0.00002 -0.00004 0.11132 D91 0.11600 -0.00000 -0.00002 -0.00002 -0.00004 0.11595 D92 -3.02488 -0.00000 -0.00002 -0.00002 -0.00004 -3.02493 D93 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D94 0.00160 0.00000 -0.00000 -0.00000 -0.00000 0.00160 D95 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D96 -3.14016 0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D97 3.14100 -0.00000 -0.00000 -0.00000 -0.00000 3.14100 D98 -0.00211 -0.00000 0.00000 -0.00000 0.00000 -0.00211 D99 -0.00176 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-0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 -0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.902432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747306 -1.743809 2.565070 2 9 0 -3.543923 -1.092388 1.743306 3 9 0 -7.012253 -1.094050 -1.394677 4 8 0 -0.864932 0.257848 -1.278690 5 7 0 -2.114354 2.041052 0.697289 6 7 0 1.541059 -1.028285 0.241960 7 7 0 -1.823947 2.732793 -0.429186 8 7 0 -3.466265 3.759404 0.714484 9 7 0 8.629820 0.991756 -1.645829 10 6 0 -1.554004 -0.222495 -0.148047 11 6 0 -0.891251 -1.574418 0.258633 12 6 0 -1.417114 0.803485 1.000087 13 6 0 -3.033839 -0.459020 -0.479763 14 6 0 -0.807062 -2.534081 -0.932204 15 6 0 0.474441 -1.399989 0.874072 16 6 0 -3.958615 -0.880206 0.471240 17 6 0 -3.520140 -0.263886 -1.771323 18 6 0 2.646805 -0.984807 1.067095 19 6 0 -5.295197 -1.101245 0.199435 20 6 0 -4.854820 -0.472601 -2.096989 21 6 0 -3.096022 2.667807 1.360343 22 6 0 2.403132 -1.339555 2.362630 23 6 0 -5.719280 -0.887641 -1.100528 24 6 0 3.942762 -0.568978 0.499842 25 6 0 -2.662325 3.750476 -0.374497 26 6 0 5.123743 -0.629103 1.248042 27 6 0 4.000774 -0.101252 -0.816955 28 6 0 6.329859 -0.228328 0.701862 29 6 0 5.202485 0.301164 -1.373906 30 6 0 6.374314 0.240215 -0.615026 31 6 0 7.622257 0.655922 -1.185752 32 1 0 -1.536903 -2.014336 1.022453 33 1 0 -0.359611 1.030096 1.143021 34 1 0 -1.830304 0.414698 1.928999 35 1 0 -0.148694 -2.126417 -1.698760 36 1 0 -1.794588 -2.698520 -1.367332 37 1 0 -0.410352 -3.498489 -0.607876 38 1 0 -1.055011 1.212131 -1.357834 39 1 0 -2.820798 0.053045 -2.534420 40 1 0 -5.976134 -1.427364 0.974967 41 1 0 -5.224448 -0.319177 -3.103429 42 1 0 -3.498515 2.302260 2.294177 43 1 0 3.089277 -1.380395 3.194722 44 1 0 -2.688817 4.508220 -1.144535 45 1 0 5.108277 -0.998566 2.266791 46 1 0 3.087388 -0.056815 -1.396420 47 1 0 7.239439 -0.279280 1.288879 48 1 0 5.237976 0.663939 -2.394638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417499 0.000000 3 F 8.735705 4.677205 0.000000 4 O 4.623898 4.258238 6.295287 0.000000 5 N 5.099302 3.599481 6.180178 2.940301 0.000000 6 N 2.557119 5.302376 8.708734 3.123349 4.794810 7 N 5.967988 4.723352 6.518851 2.786884 1.353436 8 N 7.173856 4.960281 6.370134 4.795891 2.186479 9 N 9.346069 12.807416 15.782525 9.530148 11.046651 10 C 3.869293 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077868 6.358526 2.391914 3.841878 12 C 3.690880 2.944491 6.375038 2.407374 1.452379 13 C 5.021828 2.367145 4.131357 2.419988 2.912262 14 C 3.907879 4.089895 6.386859 2.813942 5.029524 15 C 1.747039 4.122795 7.828883 3.029311 4.309742 16 C 5.222608 1.354674 3.584980 3.732063 3.462101 17 C 6.261436 3.611038 3.609139 2.750459 3.658281 18 C 2.535371 6.228478 9.968432 4.402180 5.653425 19 C 6.520811 2.334648 2.342973 4.864077 4.498851 20 C 7.398283 4.104930 2.352436 4.137920 4.651516 21 C 5.973684 3.806093 6.089217 4.213094 1.340199 22 C 1.716439 5.984323 10.140370 5.146955 5.882988 23 C 7.482404 3.586292 1.341979 4.990850 4.980450 24 C 3.982001 7.607273 11.130015 5.192373 6.598476 25 C 7.103084 5.358697 6.590302 4.030712 2.090724 26 C 4.704288 8.694156 12.429100 6.560128 7.734540 27 C 4.972036 8.028682 11.072767 4.900739 6.654111 28 C 6.077263 9.966081 13.533547 7.478233 8.743846 29 C 6.288567 9.389284 12.294181 6.068318 7.800846 30 C 6.761107 10.281487 13.475469 7.269624 8.776255 31 C 8.190990 11.675596 14.740248 8.497027 10.013292 32 H 2.769561 2.323305 6.055484 3.302972 4.109179 33 H 3.307875 3.873644 7.430312 2.591602 2.073603 34 H 3.421669 2.289602 6.338433 3.353478 2.059811 35 H 4.373723 4.944149 6.947423 2.524713 5.193522 36 H 4.778754 3.913553 5.458855 3.100360 5.179620 37 H 3.806135 4.597460 7.070040 3.842746 5.940841 38 H 5.232123 4.595928 6.388157 0.976243 2.456186 39 H 6.478029 4.487078 4.492565 2.333284 3.859428 40 H 6.916156 2.572587 2.607653 5.834664 5.198112 41 H 8.356035 5.187761 2.591623 4.761094 5.448746 42 H 5.871206 3.439354 6.122819 4.886794 2.129362 43 H 2.452215 6.796242 11.098896 6.191206 6.709788 44 H 8.040895 6.359060 7.080968 4.627118 3.131971 45 H 4.434233 8.668530 12.661860 7.058912 7.991809 46 H 4.900545 7.409762 10.152763 3.966573 5.986884 47 H 6.776525 10.823518 14.525014 8.518318 9.655432 48 H 7.110701 9.865547 12.416061 6.217374 8.094024 6 7 8 9 10 6 N 0.000000 7 N 5.091111 0.000000 8 N 6.943957 2.249249 0.000000 9 N 7.608866 10.667365 12.631161 0.000000 10 C 3.221928 2.980878 4.500691 10.364750 0.000000 11 C 2.492925 4.460391 5.940384 10.043059 1.559592 12 C 3.561028 2.435275 3.608053 10.391208 1.545828 13 C 4.666330 3.413806 4.405488 11.811241 1.534891 14 C 3.026509 5.387676 7.027866 10.099283 2.552696 15 C 1.294373 4.905197 6.494149 8.864567 2.558478 16 C 5.506443 4.292008 4.671997 12.901741 2.568706 17 C 5.500305 3.695739 4.729588 12.215315 2.549986 18 C 1.380366 6.003917 7.746063 6.860265 4.438973 19 C 6.836778 5.210048 5.218830 14.201823 3.858688 20 C 6.832770 4.716176 5.267100 13.571419 3.841395 21 C 6.034434 2.196546 1.321286 12.220540 3.606508 22 C 2.310259 6.499727 7.947678 7.763659 4.817702 23 C 7.384753 5.360212 5.474064 14.481926 4.324253 24 C 2.458788 6.709673 8.583393 5.385937 5.545651 25 C 6.394139 1.319677 1.353617 11.693561 4.130878 26 C 3.742615 7.898470 9.660844 4.826412 6.834230 27 C 2.833882 6.489187 8.544392 4.828019 5.596222 28 C 4.876889 8.748260 10.576682 3.505721 7.929545 29 C 4.217167 7.495069 9.563892 3.506777 6.886734 30 C 5.069898 8.570820 10.535144 2.591270 7.955526 31 C 6.469612 9.701368 11.670382 1.157428 9.276433 32 H 3.324954 4.972412 6.095355 10.932455 2.140340 33 H 2.943024 2.741403 4.157411 9.412175 2.159262 34 H 4.036631 3.306757 3.916436 11.069173 2.190085 35 H 2.797777 5.294357 7.174463 9.316014 2.829228 36 H 4.062764 5.511819 6.988079 11.061825 2.770422 37 H 3.260696 6.392109 7.985252 10.147136 3.500217 38 H 3.783965 1.940634 4.073971 9.691619 1.941837 39 H 5.282363 3.550602 4.970826 11.523343 2.715781 40 H 7.563383 6.043113 5.768003 15.035113 4.718909 41 H 7.580670 5.294290 5.856833 13.992280 4.713363 42 H 6.379767 3.225871 2.149358 12.819422 4.014967 43 H 3.352576 7.361440 8.691619 7.730178 5.837371 44 H 7.104021 2.100444 2.149675 11.862899 4.965929 45 H 4.101935 8.321482 9.928278 5.627721 7.128795 46 H 2.453401 5.730503 7.872090 5.646261 4.809200 47 H 5.841967 9.704087 11.456570 3.487292 8.910254 48 H 4.845872 7.616687 9.747428 3.488952 7.208602 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077193 0.000000 15 C 1.508080 2.906743 3.876380 2.488182 0.000000 16 C 3.152119 3.094143 1.391766 3.825865 4.481566 17 C 3.570613 3.639054 1.393805 3.635754 4.923975 18 C 3.676832 4.440485 5.910916 4.280963 2.220089 19 C 4.429689 4.394152 2.446938 4.845306 5.816624 20 C 4.740552 4.799803 2.435483 4.689432 6.171570 21 C 4.906246 2.534603 3.628623 6.128193 5.434301 22 C 3.915983 4.587311 6.197999 4.752701 2.437069 23 C 5.062494 5.077512 2.789383 5.183530 6.521022 24 C 4.943356 5.555372 7.045897 5.336029 3.586066 25 C 5.647305 3.482067 4.227170 6.576374 6.158369 26 C 6.168688 6.700492 8.340287 6.599762 4.727592 27 C 5.221017 5.785646 7.051771 5.389548 4.120839 28 C 7.358862 7.821072 9.440778 7.676087 5.973974 29 C 6.581536 7.050338 8.319519 6.659457 5.504700 30 C 7.539536 7.976979 9.435071 7.705159 6.302077 31 C 8.918547 9.301069 10.737499 9.016309 7.717572 32 H 1.092618 2.820454 2.629919 2.150229 2.108304 33 H 2.801477 1.090914 3.464446 4.148509 2.583271 34 H 2.761979 1.088466 2.830903 4.234242 3.117341 35 H 2.165059 4.180549 3.548271 1.089608 2.745079 36 H 2.173335 4.243961 2.709037 1.091597 3.443627 37 H 2.164290 4.701712 4.017146 1.092084 2.717118 38 H 3.225623 2.420310 2.734870 3.778459 3.760824 39 H 3.764696 3.876369 2.128195 3.649034 4.958601 40 H 5.137197 5.075627 3.422139 5.619736 6.451423 41 H 5.626339 5.709204 3.420811 5.397529 7.033208 42 H 5.096067 2.872843 3.941489 6.406532 5.613174 43 H 4.950038 5.467478 7.200231 5.791716 3.496165 44 H 6.496046 4.465613 5.023389 7.292469 6.999136 45 H 6.352845 6.887137 8.609804 6.898015 4.855228 46 H 4.568576 5.174350 6.202535 4.638866 3.713050 47 H 8.297404 8.728785 10.425960 8.646590 6.869734 48 H 7.043971 7.472206 8.564503 6.993463 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633065 6.826973 0.000000 19 C 1.381734 2.781346 7.990106 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758053 4.310688 6.812315 4.515510 4.990860 22 C 6.652833 7.302862 1.365149 8.000030 8.562575 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907555 7.806803 1.474515 9.258155 9.173346 25 C 4.882505 4.336136 7.258646 5.549830 5.060474 26 C 9.118975 9.163333 2.508882 10.482214 10.525467 27 C 8.100499 7.582969 2.482649 9.404686 8.955330 28 C 10.311684 10.155806 3.777638 11.668606 11.532142 29 C 9.419445 8.749938 3.760813 10.707170 10.112910 30 C 10.450106 9.974536 4.269020 11.774564 11.348910 31 C 11.799233 11.195622 5.702845 13.109806 12.561105 32 H 2.730343 3.847400 4.308751 3.954222 4.807955 33 H 4.129572 4.489625 3.619963 5.458294 5.741312 34 H 2.886441 4.124125 4.769276 4.158721 5.113079 35 H 4.558227 3.852394 4.094880 5.580378 5.004130 36 H 3.371887 3.011343 5.346889 4.154553 3.853847 37 H 4.539831 4.635412 4.297713 5.500931 5.579135 38 H 4.019241 2.902837 4.940674 5.075034 4.221756 39 H 3.346577 1.082517 6.628931 3.863807 2.145902 40 H 2.150235 3.863638 8.634780 1.082349 3.406734 41 H 3.833451 2.163846 8.932690 3.394930 1.083091 42 H 3.696333 4.807688 7.076404 4.381764 5.368590 43 H 7.572340 8.342218 2.208862 8.907811 9.588273 44 H 5.766996 4.884358 7.970791 6.329737 5.514283 45 H 9.243730 9.554879 2.738304 10.607393 10.889561 46 H 7.335685 6.621394 2.669118 8.596820 7.983880 47 H 11.243934 11.186314 4.651801 12.608713 12.560756 48 H 9.755764 8.829156 4.627757 10.990580 10.160948 21 22 23 24 25 21 C 0.000000 22 C 6.877807 0.000000 23 C 5.057527 8.841452 0.000000 24 C 7.794980 2.536578 9.798866 0.000000 25 C 2.090439 7.684994 5.602163 7.940360 0.000000 26 C 8.857018 3.024694 11.097467 1.399334 9.079438 27 C 7.922931 3.767707 9.755935 1.398602 7.708986 28 C 9.882734 4.405924 12.201027 2.419729 9.891855 29 C 9.052201 4.948741 10.989675 2.419708 8.645913 30 C 9.974093 5.208876 12.155771 2.794668 9.697454 31 C 11.198740 6.619079 13.430803 4.228510 10.770655 32 H 4.946461 4.216074 4.823770 5.691125 6.037474 33 H 3.196447 3.838677 6.118601 4.634774 3.873734 34 H 2.646112 4.602980 5.098848 6.028134 4.138329 35 H 6.405422 4.860644 5.737933 4.898926 6.527625 36 H 6.158848 5.777565 4.330551 6.398318 6.582419 37 H 7.007846 4.626078 5.936661 5.362712 7.594296 38 H 3.697729 5.684339 5.121587 5.621481 3.161266 39 H 4.699139 7.294510 3.367809 7.439046 4.285018 40 H 5.021353 8.493846 2.159851 9.967300 6.293840 41 H 5.777329 9.439224 2.140006 9.853106 5.529342 42 H 1.080589 6.935195 5.160551 8.175343 3.149344 43 H 7.616483 1.079278 9.812373 2.940954 8.493885 44 H 3.134861 8.510266 6.188777 8.512329 1.080665 45 H 9.031858 2.728235 11.339627 2.159880 9.482197 46 H 7.297798 4.030396 8.850719 2.142379 6.971297 47 H 10.747660 5.066260 13.191201 3.402144 10.818996 48 H 9.357933 5.889137 11.141974 3.402306 8.719085 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806906 6.140780 8.073324 7.518207 8.387591 33 H 5.729847 4.912679 6.821090 6.148429 7.004312 34 H 7.064842 6.465906 8.276933 7.770598 8.591755 35 H 6.222876 4.700740 7.165011 5.885049 7.023180 36 H 7.680233 6.374554 8.740140 7.612961 8.713959 37 H 6.504154 5.571622 7.605249 6.821152 7.746590 38 H 6.953973 5.251523 7.800871 6.323479 7.529359 39 H 8.825422 7.036145 9.710160 8.110575 9.395168 40 H 11.131894 10.222928 12.367286 11.552772 12.563537 41 H 11.230157 9.506849 12.165135 10.587587 11.875872 42 H 9.166821 8.467311 10.273085 9.652286 10.497058 43 H 2.914285 4.308200 4.247704 5.307133 5.285076 44 H 9.651560 8.130509 10.352806 8.945646 10.031779 45 H 1.083786 3.397238 2.129445 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323065 3.266361 0.000000 34 H 9.955440 2.609237 1.777474 0.000000 35 H 8.269962 3.056907 4.252502 4.737691 0.000000 36 H 9.998111 2.499116 4.718432 4.534225 1.773728 37 H 9.061781 2.475843 4.855542 4.874939 1.772307 38 H 8.696779 4.038326 2.602113 3.469906 3.476140 39 H 10.547026 4.309732 4.531627 4.586282 3.548031 40 H 13.925697 4.478120 6.132918 4.635868 6.449539 41 H 13.025595 5.787439 6.596932 6.114255 5.567988 42 H 11.768258 4.908992 3.577188 2.545421 6.839446 43 H 6.624429 5.149969 4.681322 5.387643 5.914996 44 H 11.007277 6.968965 4.770269 5.190432 7.125855 45 H 4.580118 6.836563 5.939371 7.089099 6.680823 46 H 4.595369 5.573769 4.417232 5.955202 3.853166 47 H 2.673005 8.950172 7.712413 9.118750 8.180612 48 H 2.673250 8.046655 6.631900 8.289545 6.106272 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979982 4.813311 0.000000 39 H 3.160112 4.704807 2.417817 0.000000 40 H 4.958582 6.145965 6.051971 4.946065 0.000000 41 H 4.520979 6.285804 4.772443 2.497970 4.292602 42 H 6.427893 7.183825 4.527281 5.369695 4.667870 43 H 6.811897 5.585113 6.679977 8.355047 9.333338 44 H 7.265424 8.341870 3.684972 4.668810 7.108439 45 H 7.984125 6.705863 7.484064 9.328866 11.167670 46 H 5.550958 4.970021 4.332572 6.017788 9.468332 47 H 9.722234 8.513536 8.833307 10.767378 13.269063 48 H 7.862471 7.240300 6.401341 8.083104 11.894708 41 42 43 44 45 41 H 0.000000 42 H 6.243791 0.000000 43 H 10.483841 7.600785 0.000000 44 H 5.794001 4.164927 9.321551 0.000000 45 H 11.664735 9.218084 2.254598 10.136889 0.000000 46 H 8.489365 7.909479 4.778123 7.366650 4.288357 47 H 13.215236 11.089573 4.697716 11.287690 2.452659 48 H 10.532389 10.049645 6.327493 8.898051 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747198 0.0627364 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4853221797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 947. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1280 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 947. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3329 561. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000569 -0.000002733 -0.000001934 2 9 0.000000403 -0.000002029 -0.000000351 3 9 -0.000000232 0.000001185 0.000000323 4 8 -0.000000215 0.000001299 0.000000500 5 7 -0.000000149 -0.000001116 0.000002751 6 7 0.000000048 -0.000000089 -0.000001309 7 7 -0.000000263 0.000000254 0.000003208 8 7 0.000000151 -0.000001000 0.000004776 9 7 -0.000000327 0.000002093 -0.000000596 10 6 -0.000000051 0.000000135 0.000000138 11 6 0.000000136 -0.000000391 -0.000001385 12 6 0.000000293 -0.000001078 0.000001252 13 6 -0.000000142 0.000000329 0.000000204 14 6 -0.000000062 0.000000914 -0.000002479 15 6 0.000000314 -0.000001015 -0.000001458 16 6 0.000000062 -0.000000665 -0.000000143 17 6 -0.000000311 0.000001721 0.000000560 18 6 0.000000145 -0.000001200 -0.000001536 19 6 0.000000206 -0.000000445 0.000000062 20 6 -0.000000393 0.000002030 0.000000548 21 6 0.000000291 -0.000001414 0.000003603 22 6 0.000000508 -0.000002374 -0.000001698 23 6 -0.000000206 0.000000927 0.000000254 24 6 0.000000164 -0.000000362 -0.000001267 25 6 -0.000000358 0.000000485 0.000004693 26 6 0.000000433 -0.000001152 -0.000001549 27 6 -0.000000143 0.000001096 -0.000000973 28 6 0.000000115 -0.000000483 -0.000001440 29 6 -0.000000191 0.000001628 -0.000000540 30 6 -0.000000095 0.000000916 -0.000001008 31 6 -0.000000465 0.000001485 -0.000000580 32 1 0.000000277 -0.000001161 -0.000001764 33 1 0.000000202 -0.000001269 0.000001337 34 1 0.000000307 -0.000002160 0.000000849 35 1 -0.000000238 0.000001779 -0.000002123 36 1 -0.000000153 0.000001396 -0.000002421 37 1 -0.000000016 0.000000618 -0.000003543 38 1 -0.000000349 0.000001386 0.000001596 39 1 -0.000000502 0.000002565 0.000000720 40 1 0.000000237 -0.000001307 -0.000000249 41 1 -0.000000620 0.000003079 0.000000773 42 1 0.000000380 -0.000002596 0.000003218 43 1 0.000000700 -0.000003298 -0.000002002 44 1 -0.000000391 0.000001076 0.000005422 45 1 0.000000482 -0.000002235 -0.000001990 46 1 -0.000000278 0.000001558 -0.000000577 47 1 0.000000250 -0.000001096 -0.000001628 48 1 -0.000000522 0.000002715 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005422 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000053 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -2.50D-11 DEPred=-1.90D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-5.75140630D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 -0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87554 -0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94247 0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 -0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 -0.00000 0.00000 0.00000 0.00000 2.07788 A40 2.04404 -0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 0.00000 0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 0.00000 0.00000 0.00000 0.00000 2.13087 A43 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A46 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 -0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 -0.00000 0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 -0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A54 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A55 2.14383 -0.00000 0.00000 0.00000 0.00000 2.14383 A56 2.21122 -0.00000 0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 -0.00000 0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 -0.00000 0.00000 0.00000 0.00000 2.24979 A60 2.06847 0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 -0.00000 0.00000 0.00000 0.00000 2.13127 A63 2.12228 -0.00000 0.00000 0.00000 0.00000 2.12228 A64 2.08630 0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A66 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07412 0.00000 0.00000 -0.00000 -0.00000 2.07412 A72 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10835 A73 2.07450 0.00000 0.00000 -0.00000 -0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A75 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A76 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A78 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A79 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A80 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A81 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.12154 0.00000 0.00000 0.00000 0.00000 3.12155 D3 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D4 3.13165 -0.00000 0.00000 0.00000 0.00000 3.13165 D5 -2.81276 0.00000 0.00000 -0.00001 -0.00001 -2.81277 D6 -0.73142 -0.00000 0.00000 -0.00001 -0.00001 -0.73142 D7 1.38945 -0.00000 0.00000 -0.00001 -0.00001 1.38944 D8 3.11484 0.00000 0.00000 0.00002 0.00002 3.11486 D9 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D10 -0.98064 0.00000 0.00000 0.00003 0.00003 -0.98061 D11 1.10872 0.00000 0.00000 0.00003 0.00003 1.10875 D12 -3.11480 0.00000 0.00000 0.00003 0.00003 -3.11477 D13 2.12780 0.00000 0.00000 0.00006 0.00006 2.12785 D14 -2.06603 0.00000 0.00000 0.00006 0.00006 -2.06597 D15 -0.00637 0.00000 0.00000 0.00006 0.00006 -0.00630 D16 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D18 -3.11582 -0.00000 0.00000 -0.00003 -0.00003 -3.11584 D19 0.03125 -0.00000 0.00000 -0.00003 -0.00003 0.03122 D20 -0.00661 -0.00000 0.00000 0.00000 0.00000 -0.00661 D21 -3.12022 -0.00000 0.00000 -0.00000 -0.00000 -3.12022 D22 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D23 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D24 0.00449 -0.00000 0.00000 0.00000 0.00000 0.00449 D25 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D26 0.00675 0.00000 0.00000 -0.00000 -0.00000 0.00675 D27 -3.14058 -0.00000 0.00000 0.00000 0.00000 -3.14057 D28 -0.00712 -0.00000 0.00000 0.00000 0.00000 -0.00712 D29 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13783 D30 -0.91079 0.00000 0.00000 0.00001 0.00001 -0.91077 D31 1.25730 0.00000 0.00000 0.00001 0.00001 1.25731 D32 -2.97768 -0.00000 0.00000 0.00001 0.00001 -2.97767 D33 -2.98017 0.00000 0.00000 0.00001 0.00001 -2.98016 D34 -0.81208 0.00000 0.00000 0.00001 0.00001 -0.81207 D35 1.23612 0.00000 0.00000 0.00001 0.00001 1.23613 D36 1.18263 0.00000 0.00000 0.00001 0.00001 1.18264 D37 -2.93247 0.00000 0.00000 0.00001 0.00001 -2.93246 D38 -0.88427 0.00000 0.00000 0.00001 0.00001 -0.88426 D39 1.16944 0.00000 0.00000 -0.00001 -0.00001 1.16944 D40 -0.91659 0.00000 0.00000 -0.00001 -0.00001 -0.91659 D41 -3.01852 0.00000 0.00000 -0.00001 -0.00001 -3.01853 D42 -3.06351 -0.00000 0.00000 -0.00001 -0.00001 -3.06352 D43 1.13364 -0.00000 0.00000 -0.00001 -0.00001 1.13364 D44 -0.96829 0.00000 0.00000 -0.00001 -0.00001 -0.96829 D45 -0.95309 -0.00000 0.00000 -0.00001 -0.00001 -0.95310 D46 -3.03912 -0.00000 0.00000 -0.00001 -0.00001 -3.03913 D47 1.14213 0.00000 0.00000 -0.00001 -0.00001 1.14213 D48 -3.09323 0.00000 0.00000 -0.00000 -0.00000 -3.09324 D49 0.05334 -0.00000 0.00000 -0.00001 -0.00001 0.05333 D50 1.13172 -0.00000 0.00000 -0.00000 -0.00000 1.13171 D51 -2.00490 -0.00000 0.00000 -0.00000 -0.00000 -2.00491 D52 -0.98601 0.00000 0.00000 -0.00000 -0.00000 -0.98601 D53 2.16056 0.00000 0.00000 -0.00000 -0.00000 2.16056 D54 1.12514 -0.00000 0.00000 0.00001 0.00001 1.12514 D55 -0.97778 -0.00000 0.00000 0.00001 0.00001 -0.97777 D56 -3.06706 -0.00000 0.00000 0.00001 0.00001 -3.06705 D57 -1.07359 0.00000 0.00000 0.00001 0.00001 -1.07359 D58 3.10668 0.00000 0.00000 0.00001 0.00001 3.10669 D59 1.01740 0.00000 0.00000 0.00001 0.00001 1.01741 D60 -3.11879 0.00000 0.00000 0.00001 0.00001 -3.11878 D61 1.06148 0.00000 0.00000 0.00001 0.00001 1.06149 D62 -1.02780 0.00000 0.00000 0.00001 0.00001 -1.02779 D63 1.94482 -0.00000 0.00000 0.00000 0.00000 1.94482 D64 -1.22666 0.00000 0.00000 0.00001 0.00001 -1.22665 D65 -2.15645 -0.00000 0.00000 0.00000 0.00000 -2.15645 D66 0.95526 0.00000 0.00000 0.00001 0.00001 0.95526 D67 -0.09340 -0.00000 0.00000 0.00000 0.00000 -0.09340 D68 3.01831 0.00000 0.00000 0.00001 0.00001 3.01831 D69 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D70 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D71 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D72 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D73 3.14037 0.00000 0.00000 0.00000 0.00000 3.14038 D74 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D75 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D76 -3.12984 -0.00000 0.00000 0.00000 0.00000 -3.12983 D77 -3.13914 -0.00000 0.00000 0.00000 0.00000 -3.13914 D78 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D79 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D81 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D83 3.13258 0.00000 0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 0.00000 0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D86 -3.13369 0.00000 0.00000 -0.00000 -0.00000 -3.13369 D87 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D88 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00275 D89 -3.03098 -0.00000 0.00000 -0.00002 -0.00002 -3.03100 D90 0.11132 -0.00000 0.00000 -0.00002 -0.00002 0.11130 D91 0.11595 -0.00000 0.00000 -0.00002 -0.00002 0.11594 D92 -3.02493 -0.00000 0.00000 -0.00002 -0.00002 -3.02494 D93 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D96 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14100 0.00000 0.00000 -0.00000 -0.00000 3.14100 D98 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D100 3.13832 0.00000 0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D102 0.01326 0.00000 0.00000 -0.00000 -0.00000 0.01326 D103 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D104 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D105 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D106 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D108 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D112 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D113 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D116 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.988576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747295 -1.743831 2.565055 2 9 0 -3.543910 -1.092401 1.743306 3 9 0 -7.012271 -1.094046 -1.394642 4 8 0 -0.864942 0.257831 -1.278713 5 7 0 -2.114338 2.041047 0.697273 6 7 0 1.541054 -1.028292 0.241952 7 7 0 -1.823954 2.732771 -0.429220 8 7 0 -3.466193 3.759443 0.714509 9 7 0 8.629814 0.991791 -1.645797 10 6 0 -1.554008 -0.222507 -0.148063 11 6 0 -0.891255 -1.574432 0.258614 12 6 0 -1.417105 0.803474 1.000068 13 6 0 -3.033846 -0.459029 -0.479767 14 6 0 -0.807063 -2.534091 -0.932226 15 6 0 0.474436 -1.400004 0.874057 16 6 0 -3.958613 -0.880214 0.471245 17 6 0 -3.520159 -0.263890 -1.771321 18 6 0 2.646796 -0.984813 1.067092 19 6 0 -5.295199 -1.101249 0.199452 20 6 0 -4.854843 -0.472602 -2.096975 21 6 0 -3.095957 2.667840 1.360362 22 6 0 2.403120 -1.339568 2.362624 23 6 0 -5.719294 -0.887641 -1.100506 24 6 0 3.942754 -0.568976 0.499846 25 6 0 -2.662298 3.750480 -0.374505 26 6 0 5.123729 -0.629080 1.248058 27 6 0 4.000773 -0.101262 -0.816955 28 6 0 6.329846 -0.228296 0.701884 29 6 0 5.202485 0.301162 -1.373899 30 6 0 6.374307 0.240234 -0.615008 31 6 0 7.622251 0.655950 -1.185726 32 1 0 -1.536909 -2.014352 1.022430 33 1 0 -0.359601 1.030077 1.142999 34 1 0 -1.830297 0.414691 1.928981 35 1 0 -0.148687 -2.126428 -1.698775 36 1 0 -1.794587 -2.698521 -1.367362 37 1 0 -0.410363 -3.498502 -0.607899 38 1 0 -1.055026 1.212114 -1.357861 39 1 0 -2.820823 0.053039 -2.534425 40 1 0 -5.976130 -1.427369 0.974990 41 1 0 -5.224480 -0.319174 -3.103411 42 1 0 -3.498423 2.302314 2.294216 43 1 0 3.089262 -1.380410 3.194719 44 1 0 -2.688799 4.508218 -1.144550 45 1 0 5.108258 -0.998532 2.266810 46 1 0 3.087391 -0.056841 -1.396429 47 1 0 7.239421 -0.279233 1.288910 48 1 0 5.237981 0.663927 -2.394635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417473 0.000000 3 F 8.735690 4.677205 0.000000 4 O 4.623907 4.258238 6.295288 0.000000 5 N 5.099300 3.599494 6.180183 2.940301 0.000000 6 N 2.557119 5.302361 8.708739 3.123356 4.794794 7 N 5.967995 4.723352 6.518834 2.786874 1.353436 8 N 7.173843 4.960328 6.370207 4.795907 2.186479 9 N 9.346069 12.807397 15.782541 9.530155 11.046616 10 C 3.869293 2.879879 5.666231 1.408511 2.480371 11 C 2.834292 3.077863 6.358526 2.391914 3.841880 12 C 3.690878 2.944493 6.375037 2.407375 1.452379 13 C 5.021820 2.367145 4.131356 2.419989 2.912266 14 C 3.907879 4.089898 6.386874 2.813935 5.029525 15 C 1.747038 4.122779 7.828881 3.029318 4.309737 16 C 5.222590 1.354674 3.584979 3.732064 3.462110 17 C 6.261433 3.611038 3.609139 2.750461 3.658282 18 C 2.535371 6.228457 9.968432 4.402189 5.653406 19 C 6.520792 2.334647 2.342973 4.864077 4.498859 20 C 7.398277 4.104930 2.352437 4.137921 4.651518 21 C 5.973668 3.806142 6.089281 4.213109 1.340199 22 C 1.716439 5.984296 10.140360 5.146965 5.882974 23 C 7.482391 3.586292 1.341979 4.990851 4.980455 24 C 3.982001 7.607253 11.130020 5.192382 6.598451 25 C 7.103083 5.358718 6.590324 4.030717 2.090724 26 C 4.704288 8.694130 12.429101 6.560135 7.734505 27 C 4.972036 8.028669 11.072781 4.900750 6.654093 28 C 6.077263 9.966056 13.533551 7.478239 8.743808 29 C 6.288567 9.389271 12.294197 6.068328 7.800824 30 C 6.761107 10.281468 13.475481 7.269631 8.776223 31 C 8.190990 11.675577 14.740262 8.497034 10.013258 32 H 2.769560 2.323296 6.055476 3.302971 4.109186 33 H 3.307873 3.873642 7.430312 2.591607 2.073604 34 H 3.421664 2.289600 6.338423 3.353478 2.059810 35 H 4.373718 4.944155 6.947452 2.524711 5.193522 36 H 4.778756 3.913567 5.458874 3.100341 5.179620 37 H 3.806137 4.597456 7.070046 3.842743 5.940842 38 H 5.232135 4.595929 6.388152 0.976244 2.456185 39 H 6.478032 4.487078 4.492565 2.333286 3.859425 40 H 6.916133 2.572587 2.607652 5.834665 5.198122 41 H 8.356031 5.187761 2.591623 4.761095 5.448745 42 H 5.871181 3.439427 6.122912 4.886814 2.129362 43 H 2.452215 6.796213 11.098882 6.191216 6.709773 44 H 8.040897 6.359076 7.080982 4.627120 3.131972 45 H 4.434233 8.668499 12.661855 7.058917 7.991770 46 H 4.900545 7.409755 10.152781 3.966587 5.986878 47 H 6.776525 10.823490 14.525016 8.518323 9.655389 48 H 7.110702 9.865538 12.416083 6.217384 8.094007 6 7 8 9 10 6 N 0.000000 7 N 5.091105 0.000000 8 N 6.943935 2.249248 0.000000 9 N 7.608867 10.667349 12.631086 0.000000 10 C 3.221926 2.980870 4.500711 10.364746 0.000000 11 C 2.492925 4.460385 5.940400 10.043059 1.559592 12 C 3.561013 2.435277 3.608054 10.391182 1.545828 13 C 4.666332 3.413792 4.405533 11.811243 1.534891 14 C 3.026513 5.387663 7.027892 10.099291 2.552696 15 C 1.294373 4.905196 6.494143 8.864567 2.558478 16 C 5.506437 4.292000 4.672052 12.901735 2.568706 17 C 5.500315 3.695717 4.729638 12.215333 2.549987 18 C 1.380366 6.003914 7.746026 6.860265 4.438971 19 C 6.836775 5.210036 5.218896 14.201823 3.858688 20 C 6.832779 4.716154 5.267161 13.571440 3.841396 21 C 6.034410 2.196545 1.321286 12.220468 3.606530 22 C 2.310259 6.499730 7.947643 7.763659 4.817700 23 C 7.384757 5.360194 5.474133 14.481938 4.324253 24 C 2.458789 6.709666 8.583343 5.385937 5.545648 25 C 6.394127 1.319677 1.353617 11.693518 4.130884 26 C 3.742617 7.898456 9.660775 4.826412 6.834225 27 C 2.833882 6.489185 8.544355 4.828019 5.596222 28 C 4.876890 8.748243 10.576606 3.505720 7.929539 29 C 4.217167 7.495064 9.563845 3.506777 6.886733 30 C 5.069898 8.570807 10.535078 2.591270 7.955522 31 C 6.469612 9.701354 11.670310 1.157428 9.276429 32 H 3.324954 4.972409 6.095380 10.932456 2.140340 33 H 2.943002 2.741417 4.157398 9.412143 2.159262 34 H 4.036617 3.306757 3.916435 11.069147 2.190084 35 H 2.797776 5.294346 7.174486 9.316018 2.829231 36 H 4.062765 5.511796 6.988114 11.061830 2.770418 37 H 3.260708 6.392099 7.985275 10.147156 3.500217 38 H 3.783973 1.940624 4.073982 9.691624 1.941836 39 H 5.282379 3.550577 4.970865 11.523368 2.715781 40 H 7.563376 6.043106 5.768071 15.035107 4.718909 41 H 7.580684 5.294265 5.856894 13.992310 4.713364 42 H 6.379738 3.225871 2.149358 12.819334 4.014997 43 H 3.352576 7.361445 8.691577 7.730178 5.837369 44 H 7.104012 2.100444 2.149676 11.862863 4.965933 45 H 4.101936 8.321464 9.928201 5.627721 7.128788 46 H 2.453400 5.730509 7.872073 5.646261 4.809204 47 H 5.841968 9.704066 11.456483 3.487292 8.910247 48 H 4.845871 7.616686 9.747391 3.488952 7.208603 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529362 0.000000 14 C 1.531710 3.904517 3.077200 0.000000 15 C 1.508080 2.906737 3.876379 2.488182 0.000000 16 C 3.152116 3.094143 1.391767 3.825873 4.481558 17 C 3.570615 3.639052 1.393805 3.635764 4.923979 18 C 3.676832 4.440468 5.910915 4.280967 2.220089 19 C 4.429687 4.394152 2.446938 4.845317 5.816617 20 C 4.740555 4.799801 2.435483 4.689445 6.171573 21 C 4.906264 2.534603 3.628669 6.128220 5.434294 22 C 3.915983 4.587299 6.197994 4.752704 2.437069 23 C 5.062494 5.077510 2.789383 5.183544 6.521020 24 C 4.943357 5.555352 7.045898 5.336035 3.586067 25 C 5.647311 3.482068 4.227185 6.576380 6.158368 26 C 6.168689 6.700465 8.340283 6.599773 4.727593 27 C 5.221017 5.785631 7.051777 5.389548 4.120839 28 C 7.358863 7.821043 9.440776 7.676097 5.973974 29 C 6.581536 7.050320 8.319526 6.659459 5.504700 30 C 7.539537 7.976955 9.435073 7.705166 6.302077 31 C 8.918548 9.301044 10.737502 9.016316 7.717572 32 H 1.092618 2.820460 2.629914 2.150229 2.108304 33 H 2.801474 1.090914 3.464446 4.148502 2.583261 34 H 2.761980 1.088466 2.830897 4.234244 3.117334 35 H 2.165059 4.180546 3.548287 1.089608 2.745076 36 H 2.173335 4.243959 2.709043 1.091597 3.443628 37 H 2.164290 4.701711 4.017148 1.092084 2.717123 38 H 3.225623 2.420313 2.734867 3.778452 3.760834 39 H 3.764699 3.876366 2.128195 3.649043 4.958610 40 H 5.137195 5.075627 3.422139 5.619747 6.451413 41 H 5.626342 5.709202 3.420811 5.397543 7.033213 42 H 5.096092 2.872842 3.941551 6.406571 5.613164 43 H 4.950037 5.467466 7.200224 5.791718 3.496165 44 H 6.496049 4.465615 5.023398 7.292470 6.999136 45 H 6.352848 6.887107 8.609797 6.898029 4.855230 46 H 4.568575 5.174343 6.202545 4.638861 3.713049 47 H 8.297406 8.728753 10.425956 8.646603 6.869735 48 H 7.043970 7.472192 8.564512 6.993462 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633054 6.826980 0.000000 19 C 1.381734 2.781346 7.990097 0.000000 20 C 2.750478 1.389601 8.157712 2.421299 0.000000 21 C 3.758110 4.310735 6.812275 4.515575 4.990915 22 C 6.652817 7.302864 1.365150 8.000014 8.562574 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907547 7.806815 1.474515 9.258149 9.173357 25 C 4.882525 4.336149 7.258628 5.549853 5.060491 26 C 9.118961 9.163341 2.508883 10.482204 10.525476 27 C 8.100497 7.582987 2.482650 9.404688 8.955349 28 C 10.311672 10.155817 3.777638 11.668597 11.532153 29 C 9.419444 8.749957 3.760813 10.707174 10.112932 30 C 10.450100 9.974551 4.269020 11.774561 11.348928 31 C 11.799227 11.195639 5.702845 13.109805 12.561125 32 H 2.730335 3.847395 4.308751 3.954212 4.807949 33 H 4.129571 4.489626 3.619940 5.458293 5.741313 34 H 2.886434 4.124117 4.769259 4.158713 5.113070 35 H 4.558242 3.852419 4.094879 5.580398 5.004159 36 H 3.371902 3.011346 5.346891 4.154572 3.853857 37 H 4.539831 4.635418 4.297726 5.500933 5.579142 38 H 4.019239 2.902830 4.940685 5.075031 4.221749 39 H 3.346577 1.082517 6.628946 3.863807 2.145902 40 H 2.150235 3.863638 8.634766 1.082349 3.406734 41 H 3.833451 2.163846 8.932702 3.394930 1.083091 42 H 3.696415 4.807751 7.076352 4.381858 5.368668 43 H 7.572321 8.342219 2.208862 8.907791 9.588271 44 H 5.767011 4.884364 7.970779 6.329754 5.514292 45 H 9.243713 9.554884 2.738304 10.607377 10.889565 46 H 7.335689 6.621415 2.669118 8.596828 7.983903 47 H 11.243920 11.186323 4.651801 12.608701 12.560766 48 H 9.755767 8.829179 4.627757 10.990588 10.160974 21 22 23 24 25 21 C 0.000000 22 C 6.877768 0.000000 23 C 5.057590 8.841443 0.000000 24 C 7.794929 2.536578 9.798870 0.000000 25 C 2.090439 7.684980 5.602184 7.940334 0.000000 26 C 8.856948 3.024693 11.097467 1.399334 9.079399 27 C 7.922892 3.767708 9.755947 1.398602 7.708969 28 C 9.882659 4.405923 12.201029 2.419729 9.891811 29 C 9.052154 4.948742 10.989689 2.419708 8.645889 30 C 9.974029 5.208876 12.155780 2.794668 9.697417 31 C 11.198671 6.619079 13.430814 4.228510 10.770615 32 H 4.946488 4.216074 4.823762 5.691126 6.037484 33 H 3.196429 3.838662 6.118600 4.634746 3.873736 34 H 2.646111 4.602965 5.098839 6.028113 4.138328 35 H 6.405445 4.860641 5.737959 4.898927 6.527632 36 H 6.158886 5.777568 4.330568 6.398321 6.582423 37 H 7.007870 4.626088 5.936666 5.362728 7.594302 38 H 3.697739 5.684352 5.121582 5.621491 3.161268 39 H 4.699175 7.294520 3.367809 7.439065 4.285026 40 H 5.021418 8.493825 2.159850 9.967289 6.293865 41 H 5.777382 9.439228 2.140006 9.853124 5.529357 42 H 1.080589 6.935141 5.160641 8.175279 3.149344 43 H 7.616437 1.079278 9.812361 2.940954 8.493870 44 H 3.134861 8.510259 6.188791 8.512310 1.080665 45 H 9.031782 2.728234 11.339621 2.159880 9.482152 46 H 7.297779 4.030397 8.850735 2.142379 6.971295 47 H 10.747575 5.066259 13.191200 3.402144 10.818945 48 H 9.357895 5.889138 11.141993 3.402306 8.719068 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397424 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806907 6.140780 8.073325 7.518207 8.387592 33 H 5.729812 4.912658 6.821054 6.148406 7.004281 34 H 7.064814 6.465891 8.276903 7.770581 8.591731 35 H 6.222881 4.700737 7.165016 5.885047 7.023182 36 H 7.680242 6.374551 8.740149 7.612960 8.713963 37 H 6.504178 5.571631 7.605274 6.821163 7.746608 38 H 6.953979 5.251537 7.800876 6.323490 7.529367 39 H 8.825439 7.036170 9.710180 8.110602 9.395191 40 H 11.131878 10.222926 12.367271 11.552771 12.563529 41 H 11.230172 9.506875 12.165154 10.587617 11.875898 42 H 9.166735 8.467261 10.272993 9.652227 10.496978 43 H 2.914283 4.308202 4.247702 5.307134 5.285076 44 H 9.651528 8.130498 10.352769 8.945629 10.031749 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323034 3.266364 0.000000 34 H 9.955414 2.609244 1.777474 0.000000 35 H 8.269965 3.056907 4.252492 4.737690 0.000000 36 H 9.998115 2.499119 4.718425 4.534229 1.773728 37 H 9.061801 2.475840 4.855538 4.874941 1.772307 38 H 8.696785 4.038326 2.602125 3.469907 3.476137 39 H 10.547051 4.309729 4.531629 4.586275 3.548056 40 H 13.925690 4.478111 6.132916 4.635861 6.449557 41 H 13.025624 5.787433 6.596933 6.114246 5.568020 42 H 11.768173 4.909030 3.577162 2.545420 6.839478 43 H 6.624428 5.149968 4.681309 5.387628 5.914993 44 H 11.007243 6.968971 4.770273 5.190431 7.125858 45 H 4.580118 6.836565 5.939334 7.089068 6.680831 46 H 4.595369 5.573767 4.417221 5.955195 3.853156 47 H 2.673004 8.950174 7.712374 9.118717 8.180620 48 H 2.673250 8.046654 6.631881 8.289531 6.106267 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979963 4.813308 0.000000 39 H 3.160107 4.704813 2.417808 0.000000 40 H 4.958602 6.145965 6.051969 4.946065 0.000000 41 H 4.520987 6.285812 4.772435 2.497970 4.292602 42 H 6.427951 7.183860 4.527294 5.369744 4.667967 43 H 6.811900 5.585122 6.679991 8.355056 9.333312 44 H 7.265420 8.341872 3.684972 4.668811 7.108458 45 H 7.984138 6.705892 7.484068 9.328880 11.167648 46 H 5.550949 4.970020 4.332592 6.017816 9.468336 47 H 9.722245 8.513564 8.833310 10.767396 13.269044 48 H 7.862465 7.240306 6.401355 8.083134 11.894712 41 42 43 44 45 41 H 0.000000 42 H 6.243865 0.000000 43 H 10.483843 7.600720 0.000000 44 H 5.794008 4.164927 9.321543 0.000000 45 H 11.664746 9.217988 2.254594 10.136852 0.000000 46 H 8.489394 7.909451 4.778125 7.366653 4.288357 47 H 13.215253 11.089469 4.697714 11.287646 2.452659 48 H 10.532424 10.049597 6.327494 8.898041 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747189 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4849207763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 3500 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2691 1947. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000615 -0.000002723 -0.000001793 2 9 0.000000364 -0.000002056 -0.000000294 3 9 -0.000000168 0.000001191 0.000000317 4 8 -0.000000267 0.000001288 0.000000532 5 7 0.000000341 -0.000000782 0.000002702 6 7 0.000000042 -0.000000233 -0.000001366 7 7 -0.000000293 0.000000387 0.000003521 8 7 -0.000000246 -0.000000930 0.000004772 9 7 -0.000000394 0.000002055 -0.000000573 10 6 -0.000000038 0.000000192 0.000000160 11 6 0.000000161 -0.000000475 -0.000001371 12 6 0.000000123 -0.000001072 0.000001297 13 6 0.000000017 0.000000329 0.000000275 14 6 -0.000000101 0.000001005 -0.000002392 15 6 0.000000149 -0.000000924 -0.000001575 16 6 0.000000117 -0.000000644 -0.000000158 17 6 -0.000000408 0.000001698 0.000000409 18 6 0.000000485 -0.000000998 -0.000001349 19 6 0.000000041 -0.000000462 -0.000000052 20 6 -0.000000357 0.000002023 0.000000548 21 6 0.000000032 -0.000001696 0.000003497 22 6 0.000000481 -0.000002453 -0.000001953 23 6 -0.000000260 0.000000901 0.000000344 24 6 0.000000035 -0.000000392 -0.000001314 25 6 0.000000025 0.000000279 0.000004523 26 6 0.000000158 -0.000001160 -0.000001578 27 6 -0.000000162 0.000000976 -0.000000755 28 6 0.000000217 -0.000000547 -0.000001349 29 6 -0.000000452 0.000001663 -0.000000674 30 6 -0.000000144 0.000000852 -0.000000873 31 6 -0.000000108 0.000001623 -0.000000743 32 1 0.000000325 -0.000001145 -0.000001758 33 1 0.000000171 -0.000001298 0.000001218 34 1 0.000000406 -0.000002086 0.000000875 35 1 -0.000000240 0.000001772 -0.000002172 36 1 -0.000000162 0.000001380 -0.000002424 37 1 0.000000010 0.000000600 -0.000003549 38 1 -0.000000344 0.000001318 0.000001615 39 1 -0.000000492 0.000002579 0.000000695 40 1 0.000000259 -0.000001293 -0.000000228 41 1 -0.000000599 0.000003073 0.000000783 42 1 0.000000366 -0.000002614 0.000003246 43 1 0.000000671 -0.000003323 -0.000002003 44 1 -0.000000436 0.000001108 0.000005445 45 1 0.000000519 -0.000002241 -0.000002004 46 1 -0.000000247 0.000001614 -0.000000580 47 1 0.000000289 -0.000001124 -0.000001630 48 1 -0.000000498 0.000002763 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005445 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000060 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 2.64D-11 DEPred=-2.99D-11 R=-8.83D-01 Trust test=-8.83D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-6.97902993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058869D-03 Quartic linear search produced a step of -0.75828. Iteration 1 RMS(Cart)= 0.00002144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 -0.00000 0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 -0.00000 0.00000 0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 0.00000 2.61335 R37 2.04674 0.00000 -0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 -0.00000 0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 -0.00000 0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 0.00000 2.04582 R47 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 -0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 0.00000 -0.00000 0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 0.00000 -0.00000 1.56096 A2 1.87882 -0.00000 0.00000 -0.00000 0.00000 1.87882 A3 2.10136 0.00000 -0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 -0.00000 0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 -0.00000 0.00000 -0.00000 1.79402 A9 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 -0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 -0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 -0.00000 0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 -0.00000 0.00000 1.87173 A21 1.94785 -0.00000 -0.00000 0.00000 -0.00000 1.94785 A22 1.89197 0.00000 -0.00000 0.00000 -0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87554 A24 1.89761 0.00000 -0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 0.00000 0.00000 1.94247 A26 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 0.00000 0.00000 -0.00000 0.00000 2.14074 A28 2.11189 -0.00000 -0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 -0.00000 0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 -0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 -0.00000 0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 0.00000 1.92022 A33 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89636 -0.00000 -0.00000 0.00000 -0.00000 1.89635 A35 1.89018 0.00000 -0.00000 0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 -0.00000 0.00000 0.00000 1.98286 A37 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 -0.00000 -0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 0.00000 -0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 -0.00000 -0.00000 0.00000 -0.00000 2.04404 A41 2.16126 0.00000 0.00000 -0.00000 0.00000 2.16126 A42 2.13087 0.00000 -0.00000 0.00000 -0.00000 2.13087 A43 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A45 1.99996 -0.00000 -0.00000 0.00000 0.00000 1.99996 A46 2.07484 -0.00000 -0.00000 0.00000 -0.00000 2.07484 A47 2.20837 0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 0.00000 -0.00000 0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 -0.00000 0.00000 0.00000 2.11276 A50 2.12558 0.00000 0.00000 -0.00000 0.00000 2.12558 A51 2.06758 0.00000 0.00000 -0.00000 0.00000 2.06758 A52 2.12267 -0.00000 -0.00000 0.00000 -0.00000 2.12267 A53 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 0.00000 -0.00000 0.00000 -0.00000 1.92813 A55 2.14383 -0.00000 -0.00000 0.00000 -0.00000 2.14383 A56 2.21121 0.00000 0.00000 -0.00000 0.00000 2.21121 A57 1.92338 0.00000 0.00000 -0.00000 0.00000 1.92338 A58 2.11000 -0.00000 -0.00000 0.00000 0.00000 2.11000 A59 2.24979 -0.00000 -0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 0.00000 0.00000 -0.00000 0.00000 2.06847 A61 2.08345 -0.00000 -0.00000 0.00000 -0.00000 2.08345 A62 2.13127 0.00000 -0.00000 0.00000 -0.00000 2.13127 A63 2.12228 0.00000 -0.00000 -0.00000 -0.00000 2.12228 A64 2.08630 -0.00000 0.00000 0.00000 0.00000 2.08630 A65 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 -0.00000 0.00000 -0.00000 0.00000 1.99955 A67 2.12559 0.00000 0.00000 -0.00000 0.00000 2.12559 A68 2.15804 -0.00000 -0.00000 0.00000 -0.00000 2.15804 A69 2.10863 0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 0.00000 -0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 -0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10835 0.00000 0.00000 -0.00000 -0.00000 2.10835 A73 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 -0.00000 -0.00000 0.00000 -0.00000 2.10033 A75 2.09045 -0.00000 -0.00000 -0.00000 -0.00000 2.09045 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A78 2.09070 -0.00000 -0.00000 0.00000 -0.00000 2.09070 A79 2.09975 0.00000 0.00000 -0.00000 0.00000 2.09975 A80 2.09274 0.00000 -0.00000 0.00000 0.00000 2.09274 A81 2.09363 -0.00000 0.00000 0.00000 0.00000 2.09363 A82 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09560 0.00000 -0.00000 -0.00000 -0.00000 2.09560 A84 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00652 -0.00000 -0.00000 0.00000 -0.00000 0.00652 D2 3.12155 -0.00000 -0.00000 0.00000 -0.00000 3.12155 D3 -0.00447 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D4 3.13165 0.00000 -0.00000 -0.00000 -0.00000 3.13165 D5 -2.81277 -0.00000 0.00001 -0.00000 0.00001 -2.81276 D6 -0.73142 0.00000 0.00001 -0.00000 0.00000 -0.73142 D7 1.38944 0.00000 0.00001 -0.00000 0.00001 1.38945 D8 3.11486 -0.00000 -0.00002 -0.00000 -0.00002 3.11485 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 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0.00000 3.13832 D101 -3.13575 -0.00000 -0.00000 0.00000 0.00000 -3.13575 D102 0.01326 -0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00513 -0.00000 -0.00000 0.00000 0.00000 0.00513 D104 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D105 3.13684 0.00000 -0.00000 -0.00000 -0.00000 3.13684 D106 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D108 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13150 -0.00000 -0.00000 -0.00000 -0.00000 3.13150 D112 -0.00646 -0.00000 -0.00000 -0.00000 -0.00000 -0.00646 D113 0.00066 0.00000 0.00000 -0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 -0.00000 0.00000 -3.13974 D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 0.00000 -0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 -0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.440047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743816 2.565066 2 9 0 -3.543919 -1.092386 1.743307 3 9 0 -7.012258 -1.094044 -1.394665 4 8 0 -0.864934 0.257839 -1.278698 5 7 0 -2.114346 2.041050 0.697283 6 7 0 1.541057 -1.028290 0.241958 7 7 0 -1.823946 2.732785 -0.429198 8 7 0 -3.466243 3.759412 0.714488 9 7 0 8.629815 0.991774 -1.645818 10 6 0 -1.554004 -0.222500 -0.148052 11 6 0 -0.891253 -1.574425 0.258628 12 6 0 -1.417108 0.803481 1.000080 13 6 0 -3.033840 -0.459023 -0.479764 14 6 0 -0.807064 -2.534088 -0.932209 15 6 0 0.474439 -1.399996 0.874068 16 6 0 -3.958614 -0.880204 0.471242 17 6 0 -3.520145 -0.263889 -1.771323 18 6 0 2.646801 -0.984810 1.067094 19 6 0 -5.295198 -1.101241 0.199441 20 6 0 -4.854826 -0.472602 -2.096985 21 6 0 -3.096001 2.667814 1.360346 22 6 0 2.403128 -1.339558 2.362629 23 6 0 -5.719284 -0.887638 -1.100520 24 6 0 3.942758 -0.568977 0.499843 25 6 0 -2.662315 3.750475 -0.374502 26 6 0 5.123739 -0.629103 1.248044 27 6 0 4.000771 -0.101247 -0.816953 28 6 0 6.329855 -0.228323 0.701866 29 6 0 5.202482 0.301173 -1.373901 30 6 0 6.374310 0.240225 -0.615020 31 6 0 7.622252 0.655937 -1.185743 32 1 0 -1.536906 -2.014341 1.022448 33 1 0 -0.359604 1.030089 1.143010 34 1 0 -1.830296 0.414697 1.928993 35 1 0 -0.148694 -2.126426 -1.698763 36 1 0 -1.794590 -2.698523 -1.367339 37 1 0 -0.410359 -3.498497 -0.607880 38 1 0 -1.055013 1.212122 -1.357844 39 1 0 -2.820804 0.053039 -2.534423 40 1 0 -5.976134 -1.427358 0.974976 41 1 0 -5.224457 -0.319178 -3.103424 42 1 0 -3.498486 2.302273 2.294186 43 1 0 3.089272 -1.380397 3.194722 44 1 0 -2.688811 4.508217 -1.144543 45 1 0 5.108273 -0.998569 2.266792 46 1 0 3.087385 -0.056811 -1.396419 47 1 0 7.239434 -0.279275 1.288885 48 1 0 5.237974 0.663951 -2.394632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417492 0.000000 3 F 8.735701 4.677205 0.000000 4 O 4.623901 4.258238 6.295287 0.000000 5 N 5.099300 3.599482 6.180179 2.940302 0.000000 6 N 2.557119 5.302372 8.708735 3.123350 4.794803 7 N 5.967990 4.723349 6.518845 2.786883 1.353436 8 N 7.173851 4.960287 6.370149 4.795896 2.186479 9 N 9.346069 12.807408 15.782528 9.530147 11.046633 10 C 3.869293 2.879879 5.666231 1.408512 2.480370 11 C 2.834293 3.077868 6.358526 2.391915 3.841878 12 C 3.690878 2.944491 6.375039 2.407374 1.452379 13 C 5.021826 2.367145 4.131356 2.419988 2.912263 14 C 3.907879 4.089898 6.386864 2.813940 5.029524 15 C 1.747038 4.122791 7.828882 3.029313 4.309740 16 C 5.222603 1.354674 3.584979 3.732063 3.462102 17 C 6.261435 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228472 9.968431 4.402181 5.653416 19 C 6.520806 2.334647 2.342973 4.864077 4.498852 20 C 7.398281 4.104930 2.352436 4.137920 4.651518 21 C 5.973678 3.806100 6.089231 4.213098 1.340199 22 C 1.716439 5.984315 10.140367 5.146957 5.882980 23 C 7.482401 3.586292 1.341979 4.990850 4.980451 24 C 3.982001 7.607266 11.130016 5.192373 6.598465 25 C 7.103084 5.358698 6.590304 4.030714 2.090724 26 C 4.704288 8.694149 12.429100 6.560129 7.734528 27 C 4.972036 8.028676 11.072769 4.900738 6.654097 28 C 6.077263 9.966074 13.533547 7.478233 8.743832 29 C 6.288566 9.389278 12.294183 6.068317 7.800830 30 C 6.761107 10.281480 13.475471 7.269623 8.776239 31 C 8.190990 11.675588 14.740251 8.497026 10.013274 32 H 2.769561 2.323304 6.055482 3.302971 4.109180 33 H 3.307875 3.873644 7.430312 2.591601 2.073604 34 H 3.421664 2.289603 6.338433 3.353478 2.059811 35 H 4.373722 4.944152 6.947432 2.524713 5.193523 36 H 4.778755 3.913559 5.458861 3.100354 5.179620 37 H 3.806136 4.597461 7.070042 3.842746 5.940842 38 H 5.232126 4.595928 6.388155 0.976243 2.456187 39 H 6.478029 4.487078 4.492565 2.333284 3.859429 40 H 6.916150 2.572587 2.607652 5.834664 5.198113 41 H 8.356034 5.187761 2.591623 4.761094 5.448747 42 H 5.871196 3.439367 6.122842 4.886800 2.129362 43 H 2.452215 6.796233 11.098891 6.191207 6.709779 44 H 8.040895 6.359060 7.080967 4.627120 3.131971 45 H 4.434233 8.668522 12.661859 7.058914 7.991800 46 H 4.900545 7.409757 10.152766 3.966571 5.986870 47 H 6.776525 10.823510 14.525014 8.518319 9.655418 48 H 7.110701 9.865541 12.416065 6.217372 8.094006 6 7 8 9 10 6 N 0.000000 7 N 5.091108 0.000000 8 N 6.943949 2.249249 0.000000 9 N 7.608866 10.667352 12.631132 0.000000 10 C 3.221926 2.980876 4.500695 10.364745 0.000000 11 C 2.492925 4.460390 5.940387 10.043059 1.559592 12 C 3.561021 2.435276 3.608053 10.391193 1.545828 13 C 4.666330 3.413802 4.405497 11.811238 1.534891 14 C 3.026511 5.387673 7.027872 10.099289 2.552696 15 C 1.294373 4.905197 6.494146 8.864567 2.558478 16 C 5.506441 4.292004 4.672006 12.901737 2.568706 17 C 5.500307 3.695734 4.729600 12.215317 2.549986 18 C 1.380366 6.003914 7.746050 6.860265 4.438971 19 C 6.836777 5.210042 5.218841 14.201820 3.858688 20 C 6.832772 4.716170 5.267114 13.571422 3.841395 21 C 6.034425 2.196545 1.321286 12.220512 3.606513 22 C 2.310259 6.499726 7.947665 7.763658 4.817700 23 C 7.384754 5.360205 5.474078 14.481927 4.324253 24 C 2.458789 6.709667 8.583375 5.385936 5.545648 25 C 6.394135 1.319677 1.353617 11.693540 4.130879 26 C 3.742616 7.898466 9.660825 4.826412 6.834228 27 C 2.833883 6.489178 8.544373 4.828019 5.596218 28 C 4.876889 8.748253 10.576659 3.505720 7.929542 29 C 4.217168 7.495058 9.563869 3.506777 6.886730 30 C 5.069898 8.570810 10.535120 2.591270 7.955522 31 C 6.469612 9.701357 11.670354 1.157428 9.276429 32 H 3.324954 4.972411 6.095359 10.932456 2.140340 33 H 2.943014 2.741406 4.157408 9.412156 2.159262 34 H 4.036622 3.306757 3.916436 11.069156 2.190085 35 H 2.797778 5.294356 7.174469 9.316018 2.829229 36 H 4.062765 5.511813 6.988087 11.061830 2.770421 37 H 3.260701 6.392107 7.985257 10.147147 3.500217 38 H 3.783966 1.940633 4.073975 9.691614 1.941837 39 H 5.282366 3.550597 4.970837 11.523347 2.715781 40 H 7.563381 6.043108 5.768014 15.035109 4.718909 41 H 7.580673 5.294284 5.856848 13.992286 4.713363 42 H 6.379756 3.225871 2.149358 12.819389 4.014974 43 H 3.352576 7.361438 8.691604 7.730177 5.837369 44 H 7.104018 2.100444 2.149675 11.862881 4.965930 45 H 4.101934 8.321480 9.928261 5.627721 7.128793 46 H 2.453402 5.730492 7.872073 5.646261 4.809196 47 H 5.841967 9.704081 11.456546 3.487292 8.910251 48 H 4.845872 7.616674 9.747405 3.488951 7.208598 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077196 0.000000 15 C 1.508080 2.906741 3.876380 2.488182 0.000000 16 C 3.152119 3.094143 1.391767 3.825869 4.481564 17 C 3.570613 3.639055 1.393805 3.635756 4.923976 18 C 3.676832 4.440477 5.910915 4.280965 2.220089 19 C 4.429689 4.394153 2.446938 4.845310 5.816622 20 C 4.740553 4.799803 2.435483 4.689436 6.171571 21 C 4.906250 2.534603 3.628633 6.128199 5.434298 22 C 3.915983 4.587304 6.197997 4.752703 2.437069 23 C 5.062494 5.077512 2.789383 5.183535 6.521022 24 C 4.943357 5.555362 7.045896 5.336033 3.586066 25 C 5.647307 3.482067 4.227172 6.576376 6.158369 26 C 6.168688 6.700482 8.340285 6.599765 4.727592 27 C 5.221018 5.785633 7.051770 5.389553 4.120839 28 C 7.358862 7.821060 9.440777 7.676091 5.973974 29 C 6.581537 7.050324 8.319518 6.659463 5.504701 30 C 7.539536 7.976966 9.435069 7.705164 6.302077 31 C 8.918548 9.301055 10.737497 9.016314 7.717572 32 H 1.092618 2.820456 2.629918 2.150230 2.108304 33 H 2.801476 1.090914 3.464446 4.148506 2.583267 34 H 2.761978 1.088466 2.830904 4.234242 3.117336 35 H 2.165059 4.180548 3.548276 1.089608 2.745078 36 H 2.173335 4.243960 2.709039 1.091597 3.443628 37 H 2.164290 4.701711 4.017147 1.092084 2.717120 38 H 3.225623 2.420311 2.734868 3.778457 3.760827 39 H 3.764696 3.876369 2.128195 3.649035 4.958603 40 H 5.137198 5.075627 3.422139 5.619741 6.451421 41 H 5.626340 5.709205 3.420811 5.397533 7.033209 42 H 5.096072 2.872843 3.941504 6.406541 5.613169 43 H 4.950038 5.467471 7.200228 5.791718 3.496165 44 H 6.496047 4.465613 5.023390 7.292470 6.999137 45 H 6.352845 6.887128 8.609802 6.898017 4.855228 46 H 4.568577 5.174337 6.202534 4.638872 3.713050 47 H 8.297404 8.728774 10.425958 8.646593 6.869734 48 H 7.043971 7.472191 8.564502 6.993469 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633061 6.826973 0.000000 19 C 1.381734 2.781346 7.990103 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758064 4.310700 6.812301 4.515523 4.990873 22 C 6.652828 7.302861 1.365150 8.000025 8.562574 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907552 7.806805 1.474515 9.258153 9.173347 25 C 4.882506 4.336139 7.258639 5.549832 5.060477 26 C 9.118971 9.163334 2.508883 10.482211 10.525468 27 C 8.100496 7.582971 2.482650 9.404685 8.955333 28 C 10.311680 10.155808 3.777638 11.668602 11.532144 29 C 9.419442 8.749941 3.760813 10.707169 10.112914 30 C 10.450103 9.974538 4.269020 11.774561 11.348913 31 C 11.799229 11.195624 5.702845 13.109803 12.561109 32 H 2.730342 3.847398 4.308751 3.954220 4.807953 33 H 4.129572 4.489625 3.619953 5.458294 5.741312 34 H 2.886442 4.124125 4.769265 4.158722 5.113080 35 H 4.558233 3.852401 4.094880 5.580385 5.004138 36 H 3.371893 3.011343 5.346890 4.154560 3.853849 37 H 4.539832 4.635413 4.297719 5.500932 5.579136 38 H 4.019239 2.902834 4.940675 5.075033 4.221753 39 H 3.346577 1.082517 6.628933 3.863807 2.145902 40 H 2.150235 3.863638 8.634776 1.082349 3.406734 41 H 3.833451 2.163846 8.932693 3.394930 1.083091 42 H 3.696351 4.807704 7.076385 4.381785 5.368610 43 H 7.572334 8.342217 2.208862 8.907804 9.588272 44 H 5.766996 4.884359 7.970787 6.329737 5.514284 45 H 9.243725 9.554880 2.738304 10.607389 10.889561 46 H 7.335683 6.621396 2.669118 8.596820 7.983884 47 H 11.243930 11.186316 4.651801 12.608709 12.560758 48 H 9.755761 8.829159 4.627757 10.990579 10.160952 21 22 23 24 25 21 C 0.000000 22 C 6.877793 0.000000 23 C 5.057541 8.841449 0.000000 24 C 7.794961 2.536578 9.798866 0.000000 25 C 2.090439 7.684988 5.602166 7.940349 0.000000 26 C 8.856998 3.024694 11.097466 1.399334 9.079428 27 C 7.922910 3.767707 9.755937 1.398602 7.708972 28 C 9.882711 4.405923 12.201027 2.419729 9.891841 29 C 9.052178 4.948741 10.989676 2.419707 8.645896 30 C 9.974069 5.208876 12.155772 2.794668 9.697438 31 C 11.198713 6.619079 13.430804 4.228509 10.770637 32 H 4.946466 4.216074 4.823768 5.691126 6.037476 33 H 3.196443 3.838670 6.118601 4.634760 3.873735 34 H 2.646112 4.602970 5.098849 6.028121 4.138329 35 H 6.405428 4.860644 5.737941 4.898928 6.527628 36 H 6.158856 5.777567 4.330556 6.398320 6.582420 37 H 7.007851 4.626083 5.936663 5.362720 7.594298 38 H 3.697732 5.684341 5.121585 5.621481 3.161268 39 H 4.699150 7.294512 3.367809 7.439049 4.285022 40 H 5.021365 8.493840 2.159851 9.967296 6.293841 41 H 5.777343 9.439225 2.140006 9.853110 5.529345 42 H 1.080589 6.935176 5.160573 8.175320 3.149344 43 H 7.616466 1.079278 9.812369 2.940954 8.493878 44 H 3.134861 8.510263 6.188777 8.512321 1.080665 45 H 9.031840 2.728235 11.339625 2.159880 9.482189 46 H 7.297780 4.030396 8.850721 2.142379 6.971284 47 H 10.747636 5.066260 13.191200 3.402144 10.818983 48 H 9.357909 5.889137 11.141977 3.402306 8.719067 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806906 6.140781 8.073324 7.518207 8.387592 33 H 5.729835 4.912662 6.821075 6.148411 7.004295 34 H 7.064830 6.465892 8.276919 7.770584 8.591740 35 H 6.222877 4.700744 7.165013 5.885053 7.023184 36 H 7.680235 6.374557 8.740144 7.612965 8.713963 37 H 6.504162 5.571632 7.605259 6.821163 7.746600 38 H 6.953974 5.251520 7.800870 6.323475 7.529357 39 H 8.825426 7.036149 9.710164 8.110579 9.395172 40 H 11.131889 10.222926 12.367281 11.552770 12.563533 41 H 11.230160 9.506854 12.165139 10.587594 11.875878 42 H 9.166796 8.467287 10.273056 9.652259 10.497029 43 H 2.914284 4.308200 4.247703 5.307132 5.285075 44 H 9.651552 8.130497 10.352795 8.945632 10.031764 45 H 1.083786 3.397238 2.129445 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323047 3.266363 0.000000 34 H 9.955423 2.609238 1.777474 0.000000 35 H 8.269966 3.056907 4.252498 4.737690 0.000000 36 H 9.998115 2.499117 4.718430 4.534227 1.773728 37 H 9.061793 2.475842 4.855541 4.874939 1.772307 38 H 8.696776 4.038326 2.602114 3.469906 3.476140 39 H 10.547030 4.309730 4.531626 4.586282 3.548037 40 H 13.925693 4.478119 6.132918 4.635869 6.449545 41 H 13.025601 5.787437 6.596932 6.114256 5.567997 42 H 11.768226 4.908999 3.577183 2.545421 6.839454 43 H 6.624427 5.149969 4.681315 5.387632 5.914996 44 H 11.007260 6.968966 4.770270 5.190432 7.125857 45 H 4.580118 6.836563 5.939362 7.089088 6.680822 46 H 4.595369 5.573770 4.417214 5.955189 3.853171 47 H 2.673004 8.950173 7.712399 9.118736 8.180614 48 H 2.673250 8.046656 6.631881 8.289530 6.106277 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979976 4.813310 0.000000 39 H 3.160109 4.704807 2.417815 0.000000 40 H 4.958589 6.145966 6.051969 4.946065 0.000000 41 H 4.520980 6.285805 4.772440 2.497970 4.292602 42 H 6.427907 7.183832 4.527285 5.369709 4.667890 43 H 6.811899 5.585118 6.679979 8.355048 9.333331 44 H 7.265423 8.341871 3.684974 4.668812 7.108439 45 H 7.984126 6.705869 7.484066 9.328869 11.167664 46 H 5.550962 4.970031 4.332568 6.017792 9.468331 47 H 9.722237 8.513545 8.833307 10.767381 13.269057 48 H 7.862475 7.240312 6.401336 8.083109 11.894706 41 42 43 44 45 41 H 0.000000 42 H 6.243811 0.000000 43 H 10.483841 7.600762 0.000000 44 H 5.794002 4.164927 9.321547 0.000000 45 H 11.664738 9.218059 2.254598 10.136884 0.000000 46 H 8.489371 7.909459 4.778123 7.366638 4.288357 47 H 13.215239 11.089543 4.697716 11.287679 2.452659 48 H 10.532396 10.049619 6.327492 8.898034 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747196 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4855223228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2238. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2538 1001. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2238. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3159 599. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000600 -0.000002727 -0.000001840 2 9 0.000000419 -0.000002033 -0.000000323 3 9 -0.000000249 0.000001183 0.000000305 4 8 -0.000000243 0.000001289 0.000000528 5 7 -0.000000158 -0.000000969 0.000002580 6 7 0.000000019 -0.000000212 -0.000001310 7 7 -0.000000167 0.000000395 0.000003246 8 7 0.000000048 -0.000001011 0.000004843 9 7 -0.000000349 0.000002074 -0.000000565 10 6 -0.000000036 0.000000094 0.000000126 11 6 0.000000127 -0.000000379 -0.000001427 12 6 0.000000305 -0.000001145 0.000001255 13 6 -0.000000060 0.000000343 0.000000321 14 6 -0.000000080 0.000000976 -0.000002417 15 6 0.000000291 -0.000000880 -0.000001576 16 6 0.000000147 -0.000000661 -0.000000167 17 6 -0.000000352 0.000001738 0.000000491 18 6 0.000000262 -0.000001014 -0.000001461 19 6 0.000000041 -0.000000449 -0.000000063 20 6 -0.000000379 0.000002024 0.000000533 21 6 0.000000191 -0.000001343 0.000003669 22 6 0.000000502 -0.000002482 -0.000001806 23 6 -0.000000160 0.000000904 0.000000375 24 6 0.000000130 -0.000000405 -0.000001280 25 6 -0.000000219 0.000000228 0.000004641 26 6 0.000000274 -0.000001116 -0.000001563 27 6 -0.000000155 0.000000979 -0.000000828 28 6 0.000000156 -0.000000481 -0.000001468 29 6 -0.000000227 0.000001648 -0.000000612 30 6 -0.000000111 0.000000882 -0.000000911 31 6 -0.000000324 0.000001541 -0.000000703 32 1 0.000000262 -0.000001192 -0.000001748 33 1 0.000000195 -0.000001249 0.000001339 34 1 0.000000298 -0.000002169 0.000000877 35 1 -0.000000237 0.000001768 -0.000002135 36 1 -0.000000163 0.000001382 -0.000002435 37 1 0.000000004 0.000000603 -0.000003551 38 1 -0.000000347 0.000001403 0.000001583 39 1 -0.000000513 0.000002569 0.000000704 40 1 0.000000263 -0.000001301 -0.000000241 41 1 -0.000000601 0.000003078 0.000000792 42 1 0.000000364 -0.000002630 0.000003217 43 1 0.000000692 -0.000003318 -0.000001995 44 1 -0.000000406 0.000001080 0.000005435 45 1 0.000000484 -0.000002213 -0.000001983 46 1 -0.000000286 0.000001570 -0.000000587 47 1 0.000000255 -0.000001087 -0.000001629 48 1 -0.000000507 0.000002710 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005435 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000033 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -2.09D-11 DEPred=-2.44D-11 R= 8.57D-01 Trust test= 8.57D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-3.22604253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30143 R2 3.24360 -0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 -0.00000 2.61532 R35 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.734692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747296 -1.743820 2.565053 2 9 0 -3.543911 -1.092413 1.743298 3 9 0 -7.012264 -1.094047 -1.394660 4 8 0 -0.864941 0.257853 -1.278702 5 7 0 -2.114351 2.041047 0.697294 6 7 0 1.541059 -1.028288 0.241949 7 7 0 -1.823962 2.732784 -0.429188 8 7 0 -3.466227 3.759426 0.714530 9 7 0 8.629828 0.991750 -1.645813 10 6 0 -1.554008 -0.222497 -0.148058 11 6 0 -0.891252 -1.574423 0.258611 12 6 0 -1.417113 0.803476 1.000082 13 6 0 -3.033844 -0.459022 -0.479767 14 6 0 -0.807059 -2.534075 -0.932235 15 6 0 0.474439 -1.399995 0.874054 16 6 0 -3.958613 -0.880218 0.471237 17 6 0 -3.520155 -0.263875 -1.771322 18 6 0 2.646800 -0.984808 1.067090 19 6 0 -5.295197 -1.101257 0.199439 20 6 0 -4.854836 -0.472589 -2.096981 21 6 0 -3.095986 2.667822 1.360377 22 6 0 2.403122 -1.339561 2.362622 23 6 0 -5.719289 -0.887640 -1.100517 24 6 0 3.942760 -0.568977 0.499843 25 6 0 -2.662319 3.750483 -0.374475 26 6 0 5.123726 -0.629028 1.248073 27 6 0 4.000790 -0.101324 -0.816980 28 6 0 6.329844 -0.228254 0.701895 29 6 0 5.202504 0.301089 -1.373928 30 6 0 6.374317 0.240213 -0.615018 31 6 0 7.622262 0.655918 -1.185741 32 1 0 -1.536904 -2.014349 1.022425 33 1 0 -0.359610 1.030083 1.143015 34 1 0 -1.830303 0.414684 1.928991 35 1 0 -0.148689 -2.126404 -1.698785 36 1 0 -1.794584 -2.698509 -1.367367 37 1 0 -0.410351 -3.498486 -0.607915 38 1 0 -1.055028 1.212135 -1.357843 39 1 0 -2.820818 0.053064 -2.534422 40 1 0 -5.976128 -1.427385 0.974974 41 1 0 -5.224471 -0.319155 -3.103417 42 1 0 -3.498459 2.302281 2.294223 43 1 0 3.089263 -1.380407 3.194717 44 1 0 -2.688820 4.508228 -1.144512 45 1 0 5.108248 -0.998427 2.266845 46 1 0 3.087415 -0.056942 -1.396468 47 1 0 7.239412 -0.279148 1.288937 48 1 0 5.238008 0.663805 -2.394680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417474 0.000000 3 F 8.735691 4.677205 0.000000 4 O 4.623900 4.258237 6.295288 0.000000 5 N 5.099291 3.599492 6.180181 2.940301 0.000000 6 N 2.557119 5.302366 8.708739 3.123359 4.794807 7 N 5.967984 4.723353 6.518838 2.786877 1.353436 8 N 7.173836 4.960317 6.370185 4.795902 2.186479 9 N 9.346071 12.807410 15.782543 9.530164 11.046654 10 C 3.869289 2.879878 5.666231 1.408511 2.480370 11 C 2.834292 3.077862 6.358526 2.391914 3.841879 12 C 3.690869 2.944493 6.375037 2.407375 1.452379 13 C 5.021818 2.367145 4.131357 2.419989 2.912265 14 C 3.907882 4.089893 6.386868 2.813938 5.029525 15 C 1.747039 4.122782 7.828881 3.029316 4.309739 16 C 5.222591 1.354675 3.584980 3.732063 3.462108 17 C 6.261432 3.611038 3.609139 2.750461 3.658280 18 C 2.535371 6.228463 9.968433 4.402189 5.653416 19 C 6.520793 2.334648 2.342973 4.864077 4.498857 20 C 7.398276 4.104930 2.352437 4.137921 4.651516 21 C 5.973663 3.806131 6.089262 4.213105 1.340199 22 C 1.716438 5.984300 10.140361 5.146961 5.882975 23 C 7.482391 3.586292 1.341979 4.990851 4.980453 24 C 3.982001 7.607260 11.130021 5.192384 6.598470 25 C 7.103074 5.358713 6.590316 4.030715 2.090724 26 C 4.704289 8.694131 12.429100 6.560128 7.734495 27 C 4.972038 8.028686 11.072785 4.900769 6.654151 28 C 6.077264 9.966059 13.533550 7.478235 8.743808 29 C 6.288568 9.389288 12.294201 6.068346 7.800883 30 C 6.761109 10.281478 13.475482 7.269638 8.776255 31 C 8.190992 11.675588 14.740264 8.497042 10.013293 32 H 2.769560 2.323295 6.055478 3.302971 4.109184 33 H 3.307864 3.873643 7.430311 2.591605 2.073604 34 H 3.421657 2.289602 6.338426 3.353478 2.059810 35 H 4.373725 4.944149 6.947439 2.524712 5.193522 36 H 4.778757 3.913557 5.458866 3.100350 5.179621 37 H 3.806143 4.597454 7.070045 3.842744 5.940842 38 H 5.232127 4.595929 6.388153 0.976243 2.456186 39 H 6.478030 4.487078 4.492564 2.333286 3.859425 40 H 6.916134 2.572587 2.607653 5.834664 5.198119 41 H 8.356030 5.187761 2.591623 4.761095 5.448743 42 H 5.871177 3.439409 6.122885 4.886808 2.129362 43 H 2.452214 6.796217 11.098884 6.191212 6.709774 44 H 8.040887 6.359073 7.080976 4.627119 3.131971 45 H 4.434234 8.668494 12.661854 7.058904 7.991735 46 H 4.900547 7.409779 10.152788 3.966621 5.986967 47 H 6.776525 10.823489 14.525013 8.518314 9.655373 48 H 7.110703 9.865560 12.416088 6.217411 8.094089 6 7 8 9 10 6 N 0.000000 7 N 5.091115 0.000000 8 N 6.943950 2.249249 0.000000 9 N 7.608867 10.667385 12.631144 0.000000 10 C 3.221931 2.980872 4.500705 10.364757 0.000000 11 C 2.492925 4.460387 5.940395 10.043059 1.559592 12 C 3.561025 2.435276 3.608054 10.391209 1.545828 13 C 4.666334 3.413796 4.405519 11.811251 1.534891 14 C 3.026509 5.387667 7.027884 10.099281 2.552696 15 C 1.294373 4.905196 6.494145 8.864567 2.558478 16 C 5.506440 4.292003 4.672037 12.901744 2.568705 17 C 5.500315 3.695722 4.729621 12.215336 2.549987 18 C 1.380367 6.003920 7.746041 6.860266 4.438974 19 C 6.836777 5.210040 5.218877 14.201830 3.858688 20 C 6.832779 4.716159 5.267142 13.571441 3.841395 21 C 6.034426 2.196545 1.321286 12.220521 3.606524 22 C 2.310259 6.499726 7.947649 7.763661 4.817699 23 C 7.384758 5.360199 5.474112 14.481941 4.324253 24 C 2.458789 6.709680 8.583370 5.385937 5.545654 25 C 6.394139 1.319677 1.353617 11.693567 4.130882 26 C 3.742619 7.898440 9.660771 4.826412 6.834221 27 C 2.833879 6.489244 8.544429 4.828019 5.596241 28 C 4.876892 8.748237 10.576614 3.505720 7.929538 29 C 4.217165 7.495124 9.563924 3.506777 6.886751 30 C 5.069898 8.570835 10.535125 2.591270 7.955531 31 C 6.469612 9.701386 11.670364 1.157428 9.276440 32 H 3.324953 4.972409 6.095372 10.932455 2.140340 33 H 2.943017 2.741413 4.157401 9.412174 2.159262 34 H 4.036627 3.306757 3.916435 11.069173 2.190085 35 H 2.797777 5.294349 7.174479 9.316011 2.829229 36 H 4.062764 5.511805 6.988105 11.061822 2.770420 37 H 3.260697 6.392102 7.985269 10.147132 3.500217 38 H 3.783978 1.940627 4.073979 9.691642 1.941837 39 H 5.282379 3.550582 4.970851 11.523370 2.715782 40 H 7.563379 6.043108 5.768053 15.035115 4.718909 41 H 7.580682 5.294270 5.856873 13.992308 4.713363 42 H 6.379753 3.225871 2.149358 12.819389 4.014988 43 H 3.352576 7.361441 8.691586 7.730183 5.837368 44 H 7.104024 2.100444 2.149675 11.862914 4.965931 45 H 4.101942 8.321422 9.928165 5.627719 7.128777 46 H 2.453393 5.730605 7.872179 5.646262 4.809235 47 H 5.841971 9.704042 11.456471 3.487291 8.910241 48 H 4.845867 7.616774 9.747501 3.488953 7.208628 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529362 0.000000 14 C 1.531709 3.904517 3.077197 0.000000 15 C 1.508080 2.906739 3.876378 2.488182 0.000000 16 C 3.152115 3.094143 1.391766 3.825868 4.481559 17 C 3.570615 3.639052 1.393806 3.635762 4.923978 18 C 3.676832 4.440477 5.910917 4.280966 2.220090 19 C 4.429686 4.394152 2.446938 4.845311 5.816618 20 C 4.740554 4.799800 2.435483 4.689441 6.171572 21 C 4.906259 2.534604 3.628656 6.128212 5.434296 22 C 3.915983 4.587299 6.197993 4.752705 2.437069 23 C 5.062494 5.077510 2.789383 5.183538 6.521020 24 C 4.943357 5.555366 7.045901 5.336032 3.586067 25 C 5.647308 3.482067 4.227179 6.576378 6.158368 26 C 6.168692 6.700458 8.340281 6.599785 4.727595 27 C 5.221014 5.785676 7.051789 5.389524 4.120836 28 C 7.358865 7.821044 9.440775 7.676104 5.973976 29 C 6.581533 7.050364 8.319538 6.659436 5.504698 30 C 7.539537 7.976978 9.435078 7.705158 6.302077 31 C 8.918548 9.301069 10.737508 9.016306 7.717572 32 H 1.092618 2.820458 2.629915 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148505 2.583264 34 H 2.761980 1.088466 2.830899 4.234244 3.117337 35 H 2.165059 4.180547 3.548279 1.089608 2.745079 36 H 2.173335 4.243960 2.709041 1.091597 3.443628 37 H 2.164290 4.701712 4.017148 1.092084 2.717121 38 H 3.225624 2.420313 2.734867 3.778455 3.760831 39 H 3.764700 3.876367 2.128195 3.649043 4.958609 40 H 5.137194 5.075627 3.422139 5.619740 6.451414 41 H 5.626341 5.709201 3.420811 5.397540 7.033212 42 H 5.096084 2.872842 3.941533 6.406559 5.613167 43 H 4.950037 5.467467 7.200224 5.791719 3.496165 44 H 6.496048 4.465614 5.023395 7.292469 6.999136 45 H 6.352855 6.887080 8.609790 6.898056 4.855235 46 H 4.568569 5.174412 6.202566 4.638817 3.713045 47 H 8.297409 8.728742 10.425951 8.646617 6.869737 48 H 7.043965 7.472252 8.564530 6.993427 6.134777 16 17 18 19 20 16 C 0.000000 17 C 2.366684 0.000000 18 C 6.633058 6.826980 0.000000 19 C 1.381735 2.781346 7.990100 0.000000 20 C 2.750477 1.389601 8.157712 2.421299 0.000000 21 C 3.758095 4.310720 6.812292 4.515557 4.990898 22 C 6.652819 7.302862 1.365149 8.000016 8.562573 23 C 2.360180 2.382279 8.642882 1.383970 1.382926 24 C 7.907551 7.806815 1.474515 9.258154 9.173357 25 C 4.882519 4.336143 7.258638 5.549847 5.060484 26 C 9.118961 9.163338 2.508883 10.482204 10.525472 27 C 8.100510 7.582994 2.482649 9.404698 8.955354 28 C 10.311673 10.155814 3.777639 11.668598 11.532150 29 C 9.419457 8.749964 3.760813 10.707183 10.112936 30 C 10.450107 9.974553 4.269021 11.774567 11.348928 31 C 11.799235 11.195641 5.702846 13.109811 12.561126 32 H 2.730335 3.847397 4.308751 3.954214 4.807951 33 H 4.129571 4.489625 3.619951 5.458293 5.741312 34 H 2.886437 4.124119 4.769267 4.158716 5.113072 35 H 4.558233 3.852409 4.094883 5.580388 5.004147 36 H 3.371894 3.011348 5.346892 4.154562 3.853855 37 H 4.539829 4.635418 4.297719 5.500931 5.579141 38 H 4.019239 2.902830 4.940687 5.075032 4.221750 39 H 3.346577 1.082517 6.628945 3.863807 2.145902 40 H 2.150235 3.863638 8.634770 1.082349 3.406734 41 H 3.833451 2.163846 8.932700 3.394930 1.083091 42 H 3.696392 4.807732 7.076370 4.381832 5.368644 43 H 7.572323 8.342217 2.208862 8.907794 9.588270 44 H 5.767007 4.884360 7.970788 6.329749 5.514287 45 H 9.243708 9.554877 2.738306 10.607375 10.889560 46 H 7.335708 6.621429 2.669118 8.596843 7.983911 47 H 11.243917 11.186317 4.651801 12.608699 12.560760 48 H 9.755784 8.829189 4.627757 10.990601 10.160981 21 22 23 24 25 21 C 0.000000 22 C 6.877776 0.000000 23 C 5.057572 8.841444 0.000000 24 C 7.794955 2.536578 9.798872 0.000000 25 C 2.090439 7.684981 5.602177 7.940354 0.000000 26 C 8.856946 3.024692 11.097465 1.399334 9.079387 27 C 7.922959 3.767710 9.755953 1.398602 7.709037 28 C 9.882668 4.405924 12.201028 2.419729 9.891811 29 C 9.052225 4.948745 10.989694 2.419708 8.645962 30 C 9.974072 5.208879 12.155783 2.794669 9.697455 31 C 11.198720 6.619082 13.430816 4.228510 10.770659 32 H 4.946480 4.216073 4.823764 5.691125 6.037480 33 H 3.196434 3.838663 6.118600 4.634765 3.873735 34 H 2.646111 4.602966 5.098841 6.028126 4.138328 35 H 6.405438 4.860647 5.737948 4.898928 6.527629 36 H 6.158875 5.777568 4.330561 6.398320 6.582423 37 H 7.007864 4.626087 5.936665 5.362716 7.594300 38 H 3.697737 5.684348 5.121583 5.621497 3.161267 39 H 4.699163 7.294518 3.367809 7.439065 4.285020 40 H 5.021401 8.493827 2.159851 9.967293 6.293858 41 H 5.777364 9.439226 2.140006 9.853122 5.529349 42 H 1.080589 6.935153 5.160615 8.175307 3.149344 43 H 7.616447 1.079278 9.812362 2.940956 8.493872 44 H 3.134860 8.510258 6.188786 8.512330 1.080665 45 H 9.031750 2.728232 11.339619 2.159881 9.482111 46 H 7.297876 4.030400 8.850745 2.142379 6.971399 47 H 10.747567 5.066259 13.191197 3.402144 10.818925 48 H 9.357991 5.889141 11.142002 3.402306 8.719173 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783201 1.384284 2.420773 0.000000 30 C 2.406380 2.406463 1.398464 1.397424 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806910 6.140776 8.073327 7.518203 8.387591 33 H 5.729804 4.912713 6.821055 6.148458 7.004309 34 H 7.064808 6.465931 8.276904 7.770621 8.591752 35 H 6.222899 4.700713 7.165028 5.885025 7.023178 36 H 7.680254 6.374532 8.740157 7.612941 8.713958 37 H 6.504190 5.571587 7.605278 6.821120 7.746589 38 H 6.953968 5.251571 7.800870 6.323524 7.529381 39 H 8.825435 7.036177 9.710176 8.110608 9.395192 40 H 11.131878 10.222936 12.367272 11.552781 12.563536 41 H 11.230168 9.506876 12.165150 10.587617 11.875896 42 H 9.166737 8.467327 10.273006 9.652297 10.497024 43 H 2.914281 4.308207 4.247703 5.307139 5.285080 44 H 9.651515 8.130568 10.352767 8.945705 10.031787 45 H 1.083786 3.397238 2.129444 3.866891 3.382646 46 H 3.386360 1.082603 3.865982 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402428 2.154802 48 H 3.867056 2.145989 3.402448 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323063 3.266363 0.000000 34 H 9.955438 2.609242 1.777474 0.000000 35 H 8.269959 3.056907 4.252497 4.737691 0.000000 36 H 9.998108 2.499116 4.718429 4.534228 1.773728 37 H 9.061779 2.475842 4.855539 4.874941 1.772307 38 H 8.696801 4.038326 2.602122 3.469908 3.476138 39 H 10.547052 4.309732 4.531629 4.586278 3.548048 40 H 13.925697 4.478111 6.132916 4.635863 6.449547 41 H 13.025621 5.787435 6.596932 6.114248 5.568008 42 H 11.768224 4.909018 3.577169 2.545419 6.839468 43 H 6.624433 5.149967 4.681310 5.387629 5.914998 44 H 11.007289 6.968969 4.770272 5.190431 7.125856 45 H 4.580117 6.836572 5.939302 7.089042 6.680863 46 H 4.595369 5.573761 4.417304 5.955255 3.853108 47 H 2.673005 8.950177 7.712361 9.118706 8.180640 48 H 2.673250 8.046649 6.631951 8.289585 6.106230 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979971 4.813309 0.000000 39 H 3.160115 4.704815 2.417809 0.000000 40 H 4.958591 6.145963 6.051969 4.946065 0.000000 41 H 4.520986 6.285812 4.772435 2.497969 4.292602 42 H 6.427933 7.183850 4.527290 5.369728 4.667940 43 H 6.811899 5.585120 6.679987 8.355054 9.333315 44 H 7.265423 8.341871 3.684971 4.668807 7.108453 45 H 7.984163 6.705928 7.484043 9.328873 11.167646 46 H 5.550913 4.969950 4.332653 6.017829 9.468350 47 H 9.722260 8.513581 8.833295 10.767389 13.269043 48 H 7.862435 7.240246 6.401406 8.083144 11.894725 41 42 43 44 45 41 H 0.000000 42 H 6.243842 0.000000 43 H 10.483841 7.600734 0.000000 44 H 5.794002 4.164927 9.321543 0.000000 45 H 11.664742 9.217962 2.254585 10.136807 0.000000 46 H 8.489399 7.909543 4.778131 7.366760 4.288358 47 H 13.215247 11.089465 4.697712 11.287623 2.452657 48 H 10.532426 10.049690 6.327501 8.898152 4.950724 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747194 0.0627364 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4846402234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1626 725. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000475 -0.000002673 -0.000002087 2 9 0.000000280 -0.000002012 -0.000000454 3 9 -0.000000105 0.000001181 0.000000381 4 8 -0.000000218 0.000001213 0.000000463 5 7 0.000000396 -0.000001171 0.000002985 6 7 0.000000357 0.000000093 -0.000001330 7 7 -0.000000466 0.000000277 0.000003425 8 7 -0.000000081 -0.000000789 0.000004476 9 7 -0.000000352 0.000002098 -0.000000645 10 6 -0.000000004 0.000000285 0.000000248 11 6 0.000000154 -0.000000424 -0.000001279 12 6 0.000000109 -0.000000853 0.000001314 13 6 -0.000000082 0.000000391 -0.000000132 14 6 -0.000000014 0.000000852 -0.000002573 15 6 0.000000068 -0.000001294 -0.000001148 16 6 -0.000000125 -0.000000782 0.000000275 17 6 -0.000000392 0.000001707 0.000000490 18 6 0.000000123 -0.000001320 -0.000001633 19 6 0.000000400 -0.000000445 0.000000241 20 6 -0.000000446 0.000002004 0.000000645 21 6 0.000000308 -0.000001996 0.000003473 22 6 0.000000607 -0.000002314 -0.000001776 23 6 -0.000000336 0.000001000 -0.000000119 24 6 0.000000128 -0.000000341 -0.000001303 25 6 -0.000000282 0.000000760 0.000004664 26 6 0.000000357 -0.000001142 -0.000001543 27 6 -0.000000165 0.000001078 -0.000000983 28 6 0.000000133 -0.000000671 -0.000001063 29 6 -0.000000525 0.000001632 -0.000000604 30 6 -0.000000163 0.000000939 -0.000001124 31 6 -0.000000201 0.000001543 -0.000000576 32 1 0.000000402 -0.000001087 -0.000001808 33 1 0.000000136 -0.000001298 0.000001259 34 1 0.000000390 -0.000002163 0.000000827 35 1 -0.000000244 0.000001811 -0.000002155 36 1 -0.000000139 0.000001405 -0.000002406 37 1 -0.000000043 0.000000644 -0.000003509 38 1 -0.000000328 0.000001296 0.000001675 39 1 -0.000000445 0.000002552 0.000000747 40 1 0.000000193 -0.000001314 -0.000000241 41 1 -0.000000637 0.000003063 0.000000772 42 1 0.000000342 -0.000002566 0.000003257 43 1 0.000000710 -0.000003280 -0.000002013 44 1 -0.000000388 0.000001095 0.000005393 45 1 0.000000505 -0.000002261 -0.000002030 46 1 -0.000000199 0.000001622 -0.000000531 47 1 0.000000316 -0.000001137 -0.000001646 48 1 -0.000000510 0.000002792 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005393 RMS 0.000001485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000093 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 3.55D-11 DEPred=-2.73D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.20558777D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40866 0.59134 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30143 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 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0.00000 3.14100 D98 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D99 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D100 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 -0.00000 0.00000 -0.00000 0.00000 -3.13575 D102 0.01325 0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D104 -3.12905 0.00000 0.00000 0.00000 0.00000 -3.12904 D105 3.13684 -0.00000 -0.00000 0.00000 -0.00000 3.13684 D106 -0.00299 0.00000 -0.00000 0.00000 -0.00000 -0.00300 D107 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D108 3.13929 0.00000 -0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 -0.00000 0.00000 -0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13151 -0.00000 -0.00000 -0.00000 -0.00000 3.13150 D112 -0.00646 -0.00000 -0.00000 -0.00000 -0.00000 -0.00646 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13728 -0.00000 -0.00000 -0.00000 -0.00000 3.13728 D120 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.612350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747300 -1.743821 2.565061 2 9 0 -3.543917 -1.092399 1.743304 3 9 0 -7.012261 -1.094049 -1.394662 4 8 0 -0.864938 0.257842 -1.278701 5 7 0 -2.114347 2.041049 0.697285 6 7 0 1.541057 -1.028288 0.241955 7 7 0 -1.823954 2.732782 -0.429200 8 7 0 -3.466225 3.759427 0.714506 9 7 0 8.629818 0.991769 -1.645815 10 6 0 -1.554007 -0.222500 -0.148055 11 6 0 -0.891253 -1.574425 0.258622 12 6 0 -1.417111 0.803479 1.000079 13 6 0 -3.033843 -0.459024 -0.479766 14 6 0 -0.807062 -2.534084 -0.932219 15 6 0 0.474438 -1.399996 0.874063 16 6 0 -3.958615 -0.880212 0.471240 17 6 0 -3.520150 -0.263886 -1.771323 18 6 0 2.646800 -0.984810 1.067092 19 6 0 -5.295199 -1.101250 0.199441 20 6 0 -4.854832 -0.472599 -2.096983 21 6 0 -3.095986 2.667825 1.360360 22 6 0 2.403125 -1.339562 2.362626 23 6 0 -5.719287 -0.887642 -1.100519 24 6 0 3.942758 -0.568976 0.499844 25 6 0 -2.662312 3.750480 -0.374494 26 6 0 5.123734 -0.629075 1.248055 27 6 0 4.000777 -0.101273 -0.816962 28 6 0 6.329850 -0.228297 0.701878 29 6 0 5.202488 0.301145 -1.373910 30 6 0 6.374311 0.240223 -0.615018 31 6 0 7.622255 0.655933 -1.185740 32 1 0 -1.536906 -2.014345 1.022439 33 1 0 -0.359608 1.030084 1.143013 34 1 0 -1.830303 0.414692 1.928990 35 1 0 -0.148687 -2.126420 -1.698769 36 1 0 -1.794587 -2.698514 -1.367354 37 1 0 -0.410361 -3.498495 -0.607892 38 1 0 -1.055021 1.212125 -1.357846 39 1 0 -2.820811 0.053046 -2.534422 40 1 0 -5.976132 -1.427371 0.974975 41 1 0 -5.224464 -0.319171 -3.103421 42 1 0 -3.498463 2.302289 2.294206 43 1 0 3.089269 -1.380405 3.194719 44 1 0 -2.688809 4.508222 -1.144535 45 1 0 5.108263 -0.998519 2.266811 46 1 0 3.087395 -0.056856 -1.396435 47 1 0 7.239425 -0.279229 1.288904 48 1 0 5.237985 0.663902 -2.394648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417486 0.000000 3 F 8.735697 4.677205 0.000000 4 O 4.623902 4.258238 6.295288 0.000000 5 N 5.099299 3.599490 6.180182 2.940301 0.000000 6 N 2.557119 5.302369 8.708736 3.123353 4.794803 7 N 5.967991 4.723352 6.518841 2.786878 1.353436 8 N 7.173847 4.960310 6.370180 4.795901 2.186479 9 N 9.346070 12.807408 15.782534 9.530153 11.046637 10 C 3.869293 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077865 6.358526 2.391914 3.841879 12 C 3.690877 2.944493 6.375038 2.407375 1.452379 13 C 5.021824 2.367145 4.131356 2.419989 2.912265 14 C 3.907880 4.089896 6.386866 2.813938 5.029524 15 C 1.747038 4.122787 7.828882 3.029315 4.309740 16 C 5.222599 1.354674 3.584979 3.732064 3.462107 17 C 6.261435 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228468 9.968432 4.402185 5.653415 19 C 6.520801 2.334647 2.342973 4.864077 4.498856 20 C 7.398280 4.104931 2.352436 4.137921 4.651518 21 C 5.973674 3.806124 6.089257 4.213104 1.340199 22 C 1.716439 5.984310 10.140365 5.146960 5.882980 23 C 7.482397 3.586292 1.341979 4.990851 4.980454 24 C 3.982001 7.607264 11.130018 5.192378 6.598465 25 C 7.103082 5.358711 6.590316 4.030716 2.090724 26 C 4.704288 8.694142 12.429100 6.560130 7.734515 27 C 4.972037 8.028679 11.072775 4.900749 6.654114 28 C 6.077263 9.966068 13.533549 7.478234 8.743822 29 C 6.288567 9.389281 12.294190 6.068327 7.800846 30 C 6.761108 10.281479 13.475475 7.269629 8.776242 31 C 8.190991 11.675588 14.740256 8.497032 10.013278 32 H 2.769560 2.323300 6.055480 3.302971 4.109183 33 H 3.307872 3.873643 7.430312 2.591605 2.073604 34 H 3.421667 2.289602 6.338427 3.353478 2.059810 35 H 4.373719 4.944153 6.947440 2.524713 5.193524 36 H 4.778756 3.913560 5.458863 3.100346 5.179618 37 H 3.806139 4.597455 7.070040 3.842745 5.940842 38 H 5.232129 4.595929 6.388153 0.976243 2.456186 39 H 6.478030 4.487078 4.492565 2.333285 3.859427 40 H 6.916145 2.572587 2.607652 5.834665 5.198119 41 H 8.356033 5.187761 2.591623 4.761095 5.448746 42 H 5.871190 3.439399 6.122878 4.886807 2.129362 43 H 2.452215 6.796228 11.098889 6.191211 6.709780 44 H 8.040894 6.359071 7.080978 4.627120 3.131972 45 H 4.434233 8.668511 12.661857 7.058911 7.991776 46 H 4.900545 7.409764 10.152774 3.966589 5.986901 47 H 6.776525 10.823502 14.525014 8.518318 9.655401 48 H 7.110702 9.865548 12.416074 6.217385 8.094033 6 7 8 9 10 6 N 0.000000 7 N 5.091109 0.000000 8 N 6.943946 2.249248 0.000000 9 N 7.608866 10.667363 12.631124 0.000000 10 C 3.221928 2.980873 4.500704 10.364749 0.000000 11 C 2.492925 4.460388 5.940394 10.043059 1.559592 12 C 3.561022 2.435276 3.608054 10.391198 1.545828 13 C 4.666331 3.413798 4.405516 11.811243 1.534891 14 C 3.026511 5.387668 7.027882 10.099285 2.552696 15 C 1.294373 4.905197 6.494146 8.864567 2.558478 16 C 5.506440 4.292003 4.672031 12.901739 2.568706 17 C 5.500310 3.695726 4.729619 12.215325 2.549987 18 C 1.380366 6.003917 7.746042 6.860265 4.438972 19 C 6.836777 5.210041 5.218871 14.201823 3.858688 20 C 6.832775 4.716163 5.267139 13.571430 3.841395 21 C 6.034422 2.196545 1.321286 12.220505 3.606522 22 C 2.310259 6.499729 7.947657 7.763659 4.817701 23 C 7.384755 5.360201 5.474108 14.481932 4.324253 24 C 2.458789 6.709672 8.583367 5.385937 5.545650 25 C 6.394133 1.319677 1.353617 11.693543 4.130882 26 C 3.742617 7.898457 9.660798 4.826412 6.834226 27 C 2.833881 6.489200 8.544385 4.828019 5.596226 28 C 4.876890 8.748248 10.576634 3.505720 7.929541 29 C 4.217167 7.495080 9.563879 3.506777 6.886737 30 C 5.069898 8.570818 10.535112 2.591270 7.955525 31 C 6.469612 9.701366 11.670347 1.157428 9.276433 32 H 3.324954 4.972410 6.095370 10.932455 2.140340 33 H 2.943013 2.741412 4.157403 9.412163 2.159262 34 H 4.036625 3.306757 3.916435 11.069164 2.190085 35 H 2.797774 5.294353 7.174479 9.316011 2.829231 36 H 4.062764 5.511803 6.988098 11.061824 2.770418 37 H 3.260704 6.392103 7.985266 10.147147 3.500217 38 H 3.783970 1.940629 4.073978 9.691625 1.941836 39 H 5.282371 3.550587 4.970850 11.523356 2.715781 40 H 7.563380 6.043109 5.768046 15.035111 4.718910 41 H 7.580677 5.294275 5.856871 13.992295 4.713364 42 H 6.379752 3.225871 2.149358 12.819377 4.014985 43 H 3.352576 7.361444 8.691595 7.730179 5.837370 44 H 7.104017 2.100444 2.149676 11.862885 4.965932 45 H 4.101937 8.321461 9.928219 5.627721 7.128788 46 H 2.453399 5.730530 7.872104 5.646261 4.809210 47 H 5.841969 9.704068 11.456510 3.487292 8.910248 48 H 4.845870 7.616707 9.747430 3.488951 7.208608 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904517 3.077196 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152117 3.094144 1.391767 3.825869 4.481562 17 C 3.570614 3.639053 1.393805 3.635759 4.923977 18 C 3.676832 4.440477 5.910916 4.280965 2.220089 19 C 4.429688 4.394152 2.446938 4.845311 5.816621 20 C 4.740554 4.799802 2.435483 4.689439 6.171572 21 C 4.906258 2.534603 3.628652 6.128209 5.434298 22 C 3.915983 4.587304 6.197996 4.752703 2.437069 23 C 5.062494 5.077511 2.789383 5.183537 6.521021 24 C 4.943357 5.555363 7.045898 5.336032 3.586067 25 C 5.647309 3.482068 4.227180 6.576378 6.158369 26 C 6.168689 6.700474 8.340284 6.599772 4.727593 27 C 5.221016 5.785648 7.051777 5.389542 4.120838 28 C 7.358863 7.821054 9.440776 7.676095 5.973975 29 C 6.581535 7.050337 8.319525 6.659453 5.504700 30 C 7.539536 7.976970 9.435072 7.705161 6.302077 31 C 8.918548 9.301059 10.737502 9.016310 7.717572 32 H 1.092618 2.820457 2.629916 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148505 2.583265 34 H 2.761980 1.088466 2.830900 4.234243 3.117339 35 H 2.165059 4.180549 3.548281 1.089608 2.745076 36 H 2.173335 4.243958 2.709037 1.091597 3.443628 37 H 2.164289 4.701712 4.017145 1.092084 2.717123 38 H 3.225623 2.420313 2.734867 3.778454 3.760830 39 H 3.764698 3.876367 2.128195 3.649038 4.958606 40 H 5.137196 5.075628 3.422139 5.619741 6.451418 41 H 5.626341 5.709203 3.420811 5.397536 7.033211 42 H 5.096083 2.872842 3.941528 6.406556 5.613169 43 H 4.950037 5.467472 7.200228 5.791717 3.496165 44 H 6.496049 4.465614 5.023396 7.292470 6.999137 45 H 6.352849 6.887112 8.609798 6.898030 4.855230 46 H 4.568574 5.174363 6.202546 4.638852 3.713049 47 H 8.297406 8.728763 10.425956 8.646601 6.869735 48 H 7.043969 7.472212 8.564512 6.993454 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633060 6.826977 0.000000 19 C 1.381734 2.781346 7.990101 0.000000 20 C 2.750477 1.389601 8.157709 2.421299 0.000000 21 C 3.758089 4.310717 6.812294 4.515550 4.990895 22 C 6.652825 7.302863 1.365150 8.000022 8.562574 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907552 7.806809 1.474515 9.258153 9.173352 25 C 4.882518 4.336145 7.258637 5.549845 5.060486 26 C 9.118967 9.163336 2.508883 10.482208 10.525471 27 C 8.100501 7.582980 2.482650 9.404689 8.955341 28 C 10.311677 10.155811 3.777638 11.668601 11.532147 29 C 9.419448 8.749950 3.760813 10.707174 10.112923 30 C 10.450104 9.974544 4.269020 11.774563 11.348920 31 C 11.799231 11.195631 5.702845 13.109806 12.561116 32 H 2.730339 3.847397 4.308751 3.954217 4.807952 33 H 4.129572 4.489626 3.619952 5.458294 5.741313 34 H 2.886437 4.124120 4.769269 4.158716 5.113074 35 H 4.558236 3.852410 4.094876 5.580390 5.004148 36 H 3.371894 3.011341 5.346889 4.154562 3.853850 37 H 4.539828 4.635413 4.297723 5.500928 5.579136 38 H 4.019239 2.902831 4.940681 5.075032 4.221751 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634773 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696384 4.807727 7.076375 4.381823 5.368639 43 H 7.572331 8.342219 2.208862 8.907801 9.588272 44 H 5.767006 4.884363 7.970785 6.329748 5.514290 45 H 9.243719 9.554880 2.738304 10.607383 10.889561 46 H 7.335692 6.621409 2.669118 8.596828 7.983895 47 H 11.243925 11.186317 4.651801 12.608705 12.560760 48 H 9.755770 8.829170 4.627757 10.990587 10.160964 21 22 23 24 25 21 C 0.000000 22 C 6.877784 0.000000 23 C 5.057567 8.841447 0.000000 24 C 7.794953 2.536578 9.798868 0.000000 25 C 2.090439 7.684986 5.602177 7.940347 0.000000 26 C 8.856973 3.024693 11.097466 1.399334 9.079409 27 C 7.922922 3.767708 9.755943 1.398602 7.708990 28 C 9.882688 4.405923 12.201028 2.419729 9.891826 29 C 9.052187 4.948742 10.989683 2.419708 8.645914 30 C 9.974061 5.208877 12.155776 2.794668 9.697438 31 C 11.198707 6.619079 13.430809 4.228510 10.770638 32 H 4.946478 4.216074 4.823766 5.691126 6.037480 33 H 3.196436 3.838668 6.118601 4.634761 3.873736 34 H 2.646111 4.602973 5.098843 6.028125 4.138328 35 H 6.405438 4.860640 5.737949 4.898924 6.527632 36 H 6.158869 5.777567 4.330558 6.398318 6.582420 37 H 7.007860 4.626086 5.936660 5.362723 7.594300 38 H 3.697736 5.684346 5.121583 5.621488 3.161268 39 H 4.699162 7.294515 3.367809 7.439055 4.285024 40 H 5.021394 8.493836 2.159851 9.967295 6.293856 41 H 5.777362 9.439226 2.140006 9.853115 5.529352 42 H 1.080589 6.935165 5.160608 8.175309 3.149344 43 H 7.616457 1.079278 9.812367 2.940954 8.493877 44 H 3.134861 8.510261 6.188787 8.512321 1.080665 45 H 9.031802 2.728234 11.339623 2.159880 9.482158 46 H 7.297809 4.030397 8.850730 2.142379 6.971320 47 H 10.747603 5.066259 13.191199 3.402144 10.818958 48 H 9.357931 5.889138 11.141986 3.402306 8.719098 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806908 6.140779 8.073325 7.518206 8.387591 33 H 5.729823 4.912680 6.821068 6.148428 7.004300 34 H 7.064825 6.465908 8.276916 7.770598 8.591746 35 H 6.222880 4.700729 7.165014 5.885040 7.023177 36 H 7.680240 6.374545 8.740147 7.612953 8.713958 37 H 6.504176 5.571621 7.605270 6.821153 7.746601 38 H 6.953974 5.251539 7.800872 6.323493 7.529367 39 H 8.825430 7.036160 9.710169 8.110590 9.395180 40 H 11.131885 10.222929 12.367278 11.552774 12.563534 41 H 11.230164 9.506863 12.165144 10.587603 11.875885 42 H 9.166767 8.467295 10.273029 9.652264 10.497017 43 H 2.914283 4.308202 4.247702 5.307135 5.285076 44 H 9.651535 8.130517 10.352780 8.945651 10.031767 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323053 3.266362 0.000000 34 H 9.955430 2.609241 1.777474 0.000000 35 H 8.269959 3.056907 4.252497 4.737691 0.000000 36 H 9.998110 2.499119 4.718427 4.534227 1.773728 37 H 9.061793 2.475840 4.855541 4.874940 1.772307 38 H 8.696786 4.038326 2.602121 3.469907 3.476140 39 H 10.547039 4.309731 4.531628 4.586278 3.548047 40 H 13.925695 4.478116 6.132917 4.635864 6.449550 41 H 13.025610 5.787436 6.596933 6.114250 5.568008 42 H 11.768215 4.909015 3.577172 2.545420 6.839467 43 H 6.624429 5.149969 4.681315 5.387637 5.914992 44 H 11.007264 6.968969 4.770272 5.190431 7.125859 45 H 4.580118 6.836566 5.939340 7.089075 6.680832 46 H 4.595369 5.573766 4.417246 5.955213 3.853145 47 H 2.673004 8.950175 7.712386 9.118729 8.180618 48 H 2.673250 8.046653 6.631906 8.289550 6.106257 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979968 4.813310 0.000000 39 H 3.160106 4.704809 2.417810 0.000000 40 H 4.958592 6.145961 6.051969 4.946065 0.000000 41 H 4.520980 6.285806 4.772437 2.497970 4.292602 42 H 6.427927 7.183846 4.527289 5.369725 4.667931 43 H 6.811899 5.585120 6.679985 8.355052 9.333326 44 H 7.265420 8.341872 3.684972 4.668812 7.108452 45 H 7.984139 6.705893 7.484060 9.328871 11.167657 46 H 5.550941 4.970007 4.332599 6.017806 9.468338 47 H 9.722244 8.513562 8.833304 10.767385 13.269052 48 H 7.862457 7.240293 6.401362 8.083122 11.894713 41 42 43 44 45 41 H 0.000000 42 H 6.243838 0.000000 43 H 10.483842 7.600748 0.000000 44 H 5.794007 4.164927 9.321547 0.000000 45 H 11.664740 9.218016 2.254592 10.136854 0.000000 46 H 8.489382 7.909483 4.778126 7.366676 4.288358 47 H 13.215244 11.089505 4.697714 11.287655 2.452658 48 H 10.532408 10.049636 6.327495 8.898069 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747191 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4848667982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1350 330. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1350 330. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000619 -0.000002774 -0.000001788 2 9 0.000000403 -0.000002036 -0.000000342 3 9 -0.000000243 0.000001185 0.000000305 4 8 -0.000000252 0.000001270 0.000000563 5 7 0.000000045 -0.000000804 0.000002683 6 7 0.000000127 -0.000000278 -0.000001318 7 7 -0.000000134 0.000000563 0.000003107 8 7 0.000000062 -0.000001112 0.000004893 9 7 -0.000000552 0.000002000 -0.000000461 10 6 -0.000000065 0.000000024 0.000000093 11 6 0.000000049 -0.000000312 -0.000001465 12 6 0.000000244 -0.000001335 0.000001225 13 6 -0.000000053 0.000000374 0.000000326 14 6 -0.000000087 0.000000958 -0.000002434 15 6 0.000000308 -0.000000848 -0.000001557 16 6 0.000000151 -0.000000658 -0.000000124 17 6 -0.000000349 0.000001735 0.000000489 18 6 0.000000233 -0.000001000 -0.000001501 19 6 0.000000033 -0.000000451 -0.000000099 20 6 -0.000000392 0.000002027 0.000000531 21 6 -0.000000146 -0.000001295 0.000003635 22 6 0.000000497 -0.000002440 -0.000001841 23 6 -0.000000163 0.000000893 0.000000404 24 6 0.000000162 -0.000000408 -0.000001237 25 6 -0.000000149 0.000000103 0.000004670 26 6 0.000000140 -0.000001117 -0.000001611 27 6 -0.000000190 0.000000929 -0.000000726 28 6 0.000000104 -0.000000538 -0.000001201 29 6 -0.000000439 0.000001611 -0.000000775 30 6 -0.000000318 0.000000817 -0.000000810 31 6 0.000000309 0.000001752 -0.000001006 32 1 0.000000282 -0.000001188 -0.000001717 33 1 0.000000232 -0.000001227 0.000001269 34 1 0.000000341 -0.000002162 0.000000935 35 1 -0.000000253 0.000001775 -0.000002135 36 1 -0.000000156 0.000001362 -0.000002423 37 1 0.000000027 0.000000603 -0.000003550 38 1 -0.000000334 0.000001443 0.000001600 39 1 -0.000000508 0.000002582 0.000000693 40 1 0.000000267 -0.000001301 -0.000000244 41 1 -0.000000598 0.000003085 0.000000785 42 1 0.000000402 -0.000002624 0.000003205 43 1 0.000000668 -0.000003301 -0.000001992 44 1 -0.000000407 0.000001075 0.000005445 45 1 0.000000497 -0.000002149 -0.000001981 46 1 -0.000000263 0.000001534 -0.000000614 47 1 0.000000309 -0.000001032 -0.000001616 48 1 -0.000000461 0.000002689 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005445 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000098 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -2.27D-11 DEPred=-3.61D-11 R= 6.29D-01 Trust test= 6.29D-01 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.38358175D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35014 0.64986 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 -0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 0.00000 -0.00000 0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 0.00000 -0.00000 2.62597 R31 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 0.00000 2.61335 R37 2.04674 0.00000 -0.00000 0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 0.00000 0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 -0.00000 0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 -0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 -0.00000 0.00000 -0.00000 0.00000 1.87882 A3 2.10136 0.00000 -0.00000 0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 -0.00000 0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 0.00000 -0.00000 1.79603 A8 1.79402 0.00000 -0.00000 0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 0.00000 1.87239 A10 1.90344 0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 -0.00000 -0.00000 0.00000 0.00000 1.92200 A13 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A14 1.92642 0.00000 -0.00000 0.00000 0.00000 1.92642 A15 1.94307 0.00000 0.00000 -0.00000 0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 0.00000 0.00000 -0.00000 0.00000 1.91768 A19 1.90046 -0.00000 -0.00000 0.00000 0.00000 1.90046 A20 1.87173 0.00000 -0.00000 0.00000 0.00000 1.87173 A21 1.94785 0.00000 -0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 -0.00000 -0.00000 0.00000 0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 0.00000 0.00000 1.94246 A26 1.90748 0.00000 -0.00000 0.00000 0.00000 1.90748 A27 2.14074 0.00000 -0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 0.00000 2.11189 A29 2.03054 -0.00000 -0.00000 0.00000 -0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 0.00000 1.92384 A31 1.93324 0.00000 0.00000 -0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 -0.00000 0.00000 1.92022 A33 1.89921 -0.00000 -0.00000 0.00000 -0.00000 1.89921 A34 1.89635 -0.00000 -0.00000 0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 -0.00000 0.00000 -0.00000 1.89018 A36 1.98286 0.00000 -0.00000 0.00000 -0.00000 1.98286 A37 2.11027 -0.00000 -0.00000 0.00000 -0.00000 2.11027 A38 2.18972 -0.00000 0.00000 -0.00000 0.00000 2.18972 A39 2.07788 -0.00000 -0.00000 0.00000 -0.00000 2.07788 A40 2.04404 -0.00000 -0.00000 0.00000 -0.00000 2.04404 A41 2.16126 0.00000 0.00000 -0.00000 0.00000 2.16126 A42 2.13087 -0.00000 -0.00000 0.00000 -0.00000 2.13087 A43 2.05873 0.00000 0.00000 -0.00000 0.00000 2.05873 A44 2.09355 -0.00000 -0.00000 0.00000 -0.00000 2.09355 A45 1.99996 0.00000 -0.00000 0.00000 -0.00000 1.99996 A46 2.07484 -0.00000 -0.00000 0.00000 -0.00000 2.07484 A47 2.20837 -0.00000 0.00000 -0.00000 0.00000 2.20837 A48 2.04485 0.00000 -0.00000 0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 -0.00000 0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 -0.00000 0.00000 2.12558 A51 2.06758 -0.00000 0.00000 -0.00000 0.00000 2.06758 A52 2.12267 -0.00000 -0.00000 0.00000 -0.00000 2.12267 A53 2.09294 0.00000 0.00000 -0.00000 0.00000 2.09294 A54 1.92813 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.633711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747301 -1.743814 2.565060 2 9 0 -3.543919 -1.092405 1.743299 3 9 0 -7.012257 -1.094047 -1.394674 4 8 0 -0.864936 0.257854 -1.278694 5 7 0 -2.114355 2.041049 0.697297 6 7 0 1.541059 -1.028286 0.241953 7 7 0 -1.823959 2.732789 -0.429181 8 7 0 -3.466246 3.759416 0.714520 9 7 0 8.629826 0.991746 -1.645825 10 6 0 -1.554006 -0.222495 -0.148052 11 6 0 -0.891251 -1.574420 0.258620 12 6 0 -1.417115 0.803479 1.000088 13 6 0 -3.033841 -0.459020 -0.479766 14 6 0 -0.807059 -2.534075 -0.932223 15 6 0 0.474441 -1.399992 0.874061 16 6 0 -3.958615 -0.880214 0.471236 17 6 0 -3.520147 -0.263877 -1.771323 18 6 0 2.646803 -0.984807 1.067091 19 6 0 -5.295198 -1.101253 0.199433 20 6 0 -4.854827 -0.472592 -2.096988 21 6 0 -3.096004 2.667813 1.360370 22 6 0 2.403127 -1.339556 2.362625 23 6 0 -5.719284 -0.887640 -1.100527 24 6 0 3.942761 -0.568977 0.499841 25 6 0 -2.662325 3.750481 -0.374475 26 6 0 5.123731 -0.629045 1.248064 27 6 0 4.000786 -0.101310 -0.816976 28 6 0 6.329849 -0.228272 0.701884 29 6 0 5.202499 0.301103 -1.373927 30 6 0 6.374316 0.240211 -0.615024 31 6 0 7.622261 0.655915 -1.185749 32 1 0 -1.536903 -2.014344 1.022436 33 1 0 -0.359613 1.030087 1.143023 34 1 0 -1.830307 0.414687 1.928997 35 1 0 -0.148686 -2.126408 -1.698773 36 1 0 -1.794584 -2.698506 -1.367358 37 1 0 -0.410356 -3.498487 -0.607901 38 1 0 -1.055022 1.212136 -1.357835 39 1 0 -2.820806 0.053059 -2.534420 40 1 0 -5.976132 -1.427378 0.974965 41 1 0 -5.224458 -0.319160 -3.103426 42 1 0 -3.498484 2.302269 2.294210 43 1 0 3.089270 -1.380400 3.194719 44 1 0 -2.688822 4.508227 -1.144512 45 1 0 5.108256 -0.998457 2.266831 46 1 0 3.087409 -0.056916 -1.396458 47 1 0 7.239420 -0.279179 1.288920 48 1 0 5.238000 0.663831 -2.394675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417488 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623897 4.258238 6.295287 0.000000 5 N 5.099294 3.599487 6.180179 2.940301 0.000000 6 N 2.557119 5.302373 8.708737 3.123354 4.794810 7 N 5.967984 4.723351 6.518841 2.786880 1.353436 8 N 7.173842 4.960301 6.370165 4.795899 2.186479 9 N 9.346071 12.807416 15.782534 9.530157 11.046659 10 C 3.869290 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690872 2.944493 6.375038 2.407375 1.452379 13 C 5.021823 2.367145 4.131357 2.419988 2.912264 14 C 3.907882 4.089894 6.386863 2.813940 5.029524 15 C 1.747039 4.122790 7.828883 3.029313 4.309741 16 C 5.222600 1.354674 3.584979 3.732063 3.462105 17 C 6.261433 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228473 9.968433 4.402184 5.653421 19 C 6.520803 2.334647 2.342973 4.864077 4.498854 20 C 7.398280 4.104930 2.352436 4.137920 4.651516 21 C 5.973669 3.806115 6.089245 4.213101 1.340199 22 C 1.716439 5.984313 10.140366 5.146956 5.882979 23 C 7.482399 3.586292 1.341978 4.990851 4.980452 24 C 3.982001 7.607269 11.130018 5.192378 6.598475 25 C 7.103077 5.358706 6.590309 4.030715 2.090724 26 C 4.704288 8.694143 12.429099 6.560124 7.734509 27 C 4.972037 8.028690 11.072777 4.900759 6.654147 28 C 6.077263 9.966071 13.533548 7.478231 8.743821 29 C 6.288568 9.389291 12.294191 6.068337 7.800880 30 C 6.761108 10.281486 13.475476 7.269631 8.776260 31 C 8.190992 11.675596 14.740256 8.497035 10.013299 32 H 2.769561 2.323301 6.055482 3.302971 4.109181 33 H 3.307866 3.873644 7.430312 2.591604 2.073604 34 H 3.421661 2.289602 6.338428 3.353478 2.059810 35 H 4.373722 4.944151 6.947435 2.524715 5.193525 36 H 4.778758 3.913556 5.458859 3.100350 5.179617 37 H 3.806144 4.597454 7.070038 3.842746 5.940842 38 H 5.232124 4.595928 6.388153 0.976243 2.456186 39 H 6.478028 4.487078 4.492565 2.333285 3.859427 40 H 6.916147 2.572587 2.607653 5.834664 5.198116 41 H 8.356033 5.187761 2.591623 4.761094 5.448745 42 H 5.871187 3.439387 6.122861 4.886804 2.129362 43 H 2.452214 6.796231 11.098891 6.191207 6.709779 44 H 8.040889 6.359067 7.080971 4.627120 3.131971 45 H 4.434233 8.668509 12.661856 7.058901 7.991755 46 H 4.900546 7.409779 10.152778 3.966608 5.986953 47 H 6.776525 10.823502 14.525012 8.518312 9.655391 48 H 7.110703 9.865561 12.416076 6.217400 8.094081 6 7 8 9 10 6 N 0.000000 7 N 5.091116 0.000000 8 N 6.943955 2.249249 0.000000 9 N 7.608866 10.667384 12.631159 0.000000 10 C 3.221930 2.980874 4.500700 10.364755 0.000000 11 C 2.492925 4.460389 5.940391 10.043058 1.559592 12 C 3.561029 2.435276 3.608053 10.391213 1.545828 13 C 4.666333 3.413799 4.405508 11.811247 1.534891 14 C 3.026508 5.387671 7.027878 10.099279 2.552696 15 C 1.294373 4.905198 6.494148 8.864567 2.558478 16 C 5.506442 4.292003 4.672020 12.901744 2.568706 17 C 5.500310 3.695728 4.729610 12.215325 2.549987 18 C 1.380366 6.003920 7.746051 6.860265 4.438974 19 C 6.836779 5.210041 5.218858 14.201827 3.858688 20 C 6.832774 4.716164 5.267126 13.571429 3.841395 21 C 6.034431 2.196545 1.321286 12.220535 3.606518 22 C 2.310259 6.499726 7.947660 7.763661 4.817699 23 C 7.384756 5.360202 5.474094 14.481933 4.324253 24 C 2.458789 6.709680 8.583382 5.385937 5.545653 25 C 6.394141 1.319677 1.353617 11.693571 4.130881 26 C 3.742618 7.898448 9.660795 4.826412 6.834223 27 C 2.833880 6.489235 8.544428 4.828019 5.596237 28 C 4.876891 8.748244 10.576639 3.505721 7.929540 29 C 4.217165 7.495116 9.563926 3.506777 6.886747 30 C 5.069898 8.570835 10.535139 2.591270 7.955530 31 C 6.469612 9.701386 11.670378 1.157428 9.276438 32 H 3.324954 4.972410 6.095365 10.932455 2.140340 33 H 2.943022 2.741411 4.157405 9.412181 2.159262 34 H 4.036632 3.306757 3.916435 11.069179 2.190085 35 H 2.797773 5.294356 7.174476 9.316006 2.829231 36 H 4.062762 5.511806 6.988091 11.061818 2.770418 37 H 3.260700 6.392105 7.985262 10.147136 3.500217 38 H 3.783973 1.940631 4.073977 9.691635 1.941836 39 H 5.282370 3.550590 4.970843 11.523355 2.715781 40 H 7.563382 6.043108 5.768032 15.035116 4.718909 41 H 7.580676 5.294277 5.856859 13.992292 4.713363 42 H 6.379761 3.225871 2.149358 12.819409 4.014980 43 H 3.352576 7.361440 8.691598 7.730181 5.837369 44 H 7.104024 2.100444 2.149675 11.862915 4.965931 45 H 4.101940 8.321436 9.928198 5.627720 7.128781 46 H 2.453395 5.730586 7.872166 5.646261 4.809227 47 H 5.841970 9.704054 11.456503 3.487292 8.910244 48 H 4.845868 7.616759 9.747494 3.488952 7.208623 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077195 0.000000 15 C 1.508080 2.906742 3.876380 2.488182 0.000000 16 C 3.152118 3.094144 1.391766 3.825867 4.481564 17 C 3.570614 3.639054 1.393805 3.635757 4.923976 18 C 3.676832 4.440482 5.910917 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845308 5.816622 20 C 4.740554 4.799802 2.435483 4.689436 6.171572 21 C 4.906255 2.534603 3.628644 6.128205 5.434299 22 C 3.915983 4.587304 6.197996 4.752704 2.437069 23 C 5.062494 5.077511 2.789383 5.183534 6.521022 24 C 4.943357 5.555372 7.045900 5.336030 3.586067 25 C 5.647308 3.482068 4.227176 6.576378 6.158370 26 C 6.168691 6.700469 8.340282 6.599778 4.727594 27 C 5.221014 5.785674 7.051784 5.389527 4.120837 28 C 7.358864 7.821054 9.440775 7.676099 5.973975 29 C 6.581534 7.050363 8.319532 6.659439 5.504699 30 C 7.539536 7.976983 9.435075 7.705156 6.302077 31 C 8.918547 9.301074 10.737505 9.016305 7.717572 32 H 1.092618 2.820456 2.629917 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148507 2.583268 34 H 2.761980 1.088466 2.830901 4.234243 3.117340 35 H 2.165059 4.180550 3.548279 1.089608 2.745076 36 H 2.173335 4.243958 2.709035 1.091597 3.443628 37 H 2.164290 4.701712 4.017144 1.092084 2.717123 38 H 3.225623 2.420312 2.734867 3.778456 3.760829 39 H 3.764698 3.876368 2.128195 3.649038 4.958604 40 H 5.137196 5.075627 3.422139 5.619738 6.451420 41 H 5.626341 5.709203 3.420811 5.397534 7.033210 42 H 5.096078 2.872842 3.941517 6.406548 5.613171 43 H 4.950037 5.467471 7.200227 5.791718 3.496165 44 H 6.496048 4.465614 5.023393 7.292470 6.999138 45 H 6.352852 6.887095 8.609794 6.898045 4.855233 46 H 4.568570 5.174403 6.202557 4.638826 3.713046 47 H 8.297408 8.728755 10.425953 8.646610 6.869736 48 H 7.043966 7.472247 8.564522 6.993433 6.134778 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633063 6.826976 0.000000 19 C 1.381734 2.781346 7.990104 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758078 4.310709 6.812303 4.515538 4.990884 22 C 6.652827 7.302861 1.365150 8.000024 8.562574 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907555 7.806809 1.474515 9.258156 9.173351 25 C 4.882513 4.336141 7.258643 5.549839 5.060480 26 C 9.118967 9.163333 2.508883 10.482208 10.525468 27 C 8.100509 7.582984 2.482650 9.404695 8.955343 28 C 10.311678 10.155808 3.777638 11.668602 11.532144 29 C 9.419455 8.749953 3.760813 10.707180 10.112924 30 C 10.450109 9.974544 4.269021 11.774567 11.348919 31 C 11.799236 11.195632 5.702845 13.109810 12.561115 32 H 2.730340 3.847399 4.308751 3.954219 4.807954 33 H 4.129572 4.489626 3.619958 5.458294 5.741313 34 H 2.886439 4.124121 4.769274 4.158718 5.113075 35 H 4.558234 3.852406 4.094877 5.580386 5.004143 36 H 3.371890 3.011340 5.346889 4.154557 3.853848 37 H 4.539827 4.635412 4.297721 5.500927 5.579135 38 H 4.019239 2.902831 4.940681 5.075031 4.221750 39 H 3.346577 1.082517 6.628936 3.863807 2.145902 40 H 2.150235 3.863638 8.634776 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696370 4.807717 7.076386 4.381807 5.368625 43 H 7.572333 8.342217 2.208862 8.907803 9.588272 44 H 5.767002 4.884360 7.970791 6.329743 5.514285 45 H 9.243716 9.554875 2.738305 10.607382 10.889558 46 H 7.335703 6.621415 2.669118 8.596836 7.983898 47 H 11.243924 11.186313 4.651801 12.608704 12.560756 48 H 9.755780 8.829176 4.627757 10.990594 10.160966 21 22 23 24 25 21 C 0.000000 22 C 6.877788 0.000000 23 C 5.057555 8.841448 0.000000 24 C 7.794968 2.536578 9.798869 0.000000 25 C 2.090439 7.684985 5.602171 7.940360 0.000000 26 C 8.856971 3.024692 11.097465 1.399334 9.079403 27 C 7.922961 3.767709 9.755946 1.398602 7.709031 28 C 9.882692 4.405923 12.201027 2.419729 9.891826 29 C 9.052229 4.948744 10.989686 2.419708 8.645957 30 C 9.974086 5.208878 12.155777 2.794668 9.697461 31 C 11.198735 6.619081 13.430810 4.228510 10.770664 32 H 4.946472 4.216074 4.823768 5.691125 6.037478 33 H 3.196439 3.838667 6.118601 4.634772 3.873736 34 H 2.646111 4.602973 5.098844 6.028133 4.138328 35 H 6.405435 4.860642 5.737944 4.898922 6.527632 36 H 6.158862 5.777568 4.330555 6.398317 6.582418 37 H 7.007856 4.626088 5.936659 5.362718 7.594300 38 H 3.697734 5.684343 5.121583 5.621491 3.161268 39 H 4.699156 7.294512 3.367809 7.439054 4.285022 40 H 5.021382 8.493839 2.159851 9.967298 6.293849 41 H 5.777352 9.439225 2.140006 9.853113 5.529347 42 H 1.080589 6.935170 5.160592 8.175325 3.149344 43 H 7.616461 1.079278 9.812368 2.940955 8.493876 44 H 3.134861 8.510260 6.188781 8.512332 1.080665 45 H 9.031782 2.728232 11.339621 2.159880 9.482133 46 H 7.297865 4.030399 8.850735 2.142379 6.971381 47 H 10.747597 5.066259 13.191197 3.402145 10.818946 48 H 9.357987 5.889140 11.141990 3.402306 8.719160 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806909 6.140777 8.073326 7.518204 8.387591 33 H 5.729818 4.912712 6.821068 6.148458 7.004315 34 H 7.064821 6.465931 8.276916 7.770622 8.591759 35 H 6.222888 4.700714 7.165019 5.885025 7.023173 36 H 7.680247 6.374533 8.740151 7.612941 8.713954 37 H 6.504185 5.571597 7.605275 6.821130 7.746592 38 H 6.953966 5.251559 7.800868 6.323512 7.529374 39 H 8.825425 7.036162 9.710165 8.110592 9.395179 40 H 11.131886 10.222936 12.367279 11.552780 12.563538 41 H 11.230161 9.506863 12.165141 10.587602 11.875883 42 H 9.166767 8.467333 10.273036 9.652305 10.497043 43 H 2.914281 4.308205 4.247702 5.307137 5.285078 44 H 9.651527 8.130558 10.352779 8.945696 10.031789 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323070 3.266361 0.000000 34 H 9.955444 2.609239 1.777474 0.000000 35 H 8.269954 3.056907 4.252501 4.737692 0.000000 36 H 9.998105 2.499118 4.718428 4.534225 1.773728 37 H 9.061783 2.475841 4.855542 4.874940 1.772307 38 H 8.696795 4.038325 2.602120 3.469907 3.476142 39 H 10.547038 4.309732 4.531628 4.586279 3.548043 40 H 13.925699 4.478117 6.132917 4.635866 6.449546 41 H 13.025607 5.787438 6.596932 6.114251 5.568003 42 H 11.768244 4.909007 3.577176 2.545420 6.839462 43 H 6.624431 5.149968 4.681313 5.387636 5.914993 44 H 11.007291 6.968968 4.770272 5.190431 7.125860 45 H 4.580117 6.836570 5.939320 7.089060 6.680848 46 H 4.595369 5.573763 4.417295 5.955248 3.853116 47 H 2.673005 8.950176 7.712377 9.118722 8.180628 48 H 2.673250 8.046650 6.631947 8.289582 6.106235 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979971 4.813311 0.000000 39 H 3.160107 4.704809 2.417811 0.000000 40 H 4.958587 6.145959 6.051968 4.946065 0.000000 41 H 4.520979 6.285804 4.772437 2.497970 4.292602 42 H 6.427916 7.183839 4.527287 5.369718 4.667913 43 H 6.811900 5.585122 6.679981 8.355049 9.333329 44 H 7.265420 8.341872 3.684973 4.668810 7.108446 45 H 7.984153 6.705916 7.484045 9.328866 11.167657 46 H 5.550918 4.969968 4.332634 6.017811 9.468346 47 H 9.722252 8.513574 8.833295 10.767380 13.269052 48 H 7.862438 7.240261 6.401391 8.083126 11.894721 41 42 43 44 45 41 H 0.000000 42 H 6.243825 0.000000 43 H 10.483841 7.600755 0.000000 44 H 5.794002 4.164927 9.321545 0.000000 45 H 11.664737 9.218000 2.254587 10.136827 0.000000 46 H 8.489383 7.909537 4.778129 7.366740 4.288358 47 H 13.215239 11.089503 4.697713 11.287641 2.452658 48 H 10.532408 10.049691 6.327499 8.898135 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747194 0.0627364 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4847332006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2022 933. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002714 -0.000002000 2 9 0.000000391 -0.000002000 -0.000000409 3 9 -0.000000238 0.000001181 0.000000328 4 8 -0.000000289 0.000001329 0.000000539 5 7 -0.000000011 -0.000000855 0.000002635 6 7 0.000000112 -0.000000217 -0.000001311 7 7 -0.000000205 0.000000266 0.000003541 8 7 -0.000000032 -0.000000790 0.000004752 9 7 -0.000000372 0.000002084 -0.000000557 10 6 0.000000024 0.000000085 0.000000191 11 6 0.000000155 -0.000000286 -0.000001391 12 6 0.000000108 -0.000001027 0.000001197 13 6 -0.000000103 0.000000369 0.000000170 14 6 -0.000000067 0.000000928 -0.000002459 15 6 0.000000142 -0.000000972 -0.000001412 16 6 0.000000151 -0.000000704 0.000000027 17 6 -0.000000346 0.000001734 0.000000519 18 6 0.000000278 -0.000001061 -0.000001483 19 6 0.000000080 -0.000000441 -0.000000023 20 6 -0.000000399 0.000002010 0.000000565 21 6 0.000000397 -0.000001782 0.000003521 22 6 0.000000538 -0.000002423 -0.000001798 23 6 -0.000000176 0.000000929 0.000000231 24 6 0.000000113 -0.000000389 -0.000001331 25 6 -0.000000281 0.000000304 0.000004553 26 6 0.000000259 -0.000001172 -0.000001632 27 6 -0.000000152 0.000001029 -0.000000745 28 6 0.000000159 -0.000000547 -0.000001386 29 6 -0.000000312 0.000001679 -0.000000616 30 6 -0.000000166 0.000000887 -0.000000905 31 6 -0.000000230 0.000001550 -0.000000740 32 1 0.000000282 -0.000001183 -0.000001749 33 1 0.000000165 -0.000001258 0.000001280 34 1 0.000000368 -0.000002181 0.000000888 35 1 -0.000000256 0.000001782 -0.000002136 36 1 -0.000000165 0.000001358 -0.000002432 37 1 0.000000020 0.000000607 -0.000003549 38 1 -0.000000284 0.000001361 0.000001587 39 1 -0.000000505 0.000002554 0.000000723 40 1 0.000000247 -0.000001301 -0.000000240 41 1 -0.000000601 0.000003069 0.000000798 42 1 0.000000334 -0.000002596 0.000003260 43 1 0.000000697 -0.000003294 -0.000001980 44 1 -0.000000406 0.000001103 0.000005419 45 1 0.000000495 -0.000002262 -0.000001982 46 1 -0.000000269 0.000001616 -0.000000575 47 1 0.000000274 -0.000001125 -0.000001660 48 1 -0.000000491 0.000002768 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005419 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000043 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -1.96D-11 DEPred=-4.63D-11 R= 4.22D-01 Trust test= 4.22D-01 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-4.81486332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67679 0.32321 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 -0.00000 0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 -0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 0.00000 -0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 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0.00000 0.00000 3.14047 D116 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13728 -0.00000 -0.00000 0.00000 -0.00000 3.13728 D120 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.079146D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747300 -1.743817 2.565059 2 9 0 -3.543917 -1.092406 1.743300 3 9 0 -7.012260 -1.094048 -1.394666 4 8 0 -0.864938 0.257849 -1.278698 5 7 0 -2.114351 2.041048 0.697292 6 7 0 1.541058 -1.028287 0.241953 7 7 0 -1.823957 2.732785 -0.429190 8 7 0 -3.466233 3.759423 0.714517 9 7 0 8.629823 0.991756 -1.645819 10 6 0 -1.554007 -0.222498 -0.148054 11 6 0 -0.891252 -1.574423 0.258619 12 6 0 -1.417113 0.803478 1.000083 13 6 0 -3.033843 -0.459023 -0.479766 14 6 0 -0.807060 -2.534079 -0.932224 15 6 0 0.474439 -1.399995 0.874060 16 6 0 -3.958614 -0.880215 0.471238 17 6 0 -3.520150 -0.263880 -1.771323 18 6 0 2.646801 -0.984808 1.067091 19 6 0 -5.295198 -1.101253 0.199437 20 6 0 -4.854831 -0.472594 -2.096985 21 6 0 -3.095993 2.667820 1.360368 22 6 0 2.403125 -1.339558 2.362625 23 6 0 -5.719286 -0.887641 -1.100522 24 6 0 3.942759 -0.568977 0.499843 25 6 0 -2.662317 3.750481 -0.374482 26 6 0 5.123731 -0.629053 1.248062 27 6 0 4.000783 -0.101299 -0.816971 28 6 0 6.329848 -0.228278 0.701884 29 6 0 5.202496 0.301116 -1.373920 30 6 0 6.374314 0.240216 -0.615021 31 6 0 7.622259 0.655923 -1.185744 32 1 0 -1.536904 -2.014346 1.022435 33 1 0 -0.359611 1.030084 1.143019 34 1 0 -1.830306 0.414688 1.928993 35 1 0 -0.148686 -2.126413 -1.698773 36 1 0 -1.794585 -2.698509 -1.367359 37 1 0 -0.410358 -3.498490 -0.607900 38 1 0 -1.055022 1.212131 -1.357840 39 1 0 -2.820811 0.053056 -2.534421 40 1 0 -5.976131 -1.427378 0.974970 41 1 0 -5.224463 -0.319162 -3.103422 42 1 0 -3.498471 2.302280 2.294211 43 1 0 3.089268 -1.380401 3.194719 44 1 0 -2.688815 4.508225 -1.144521 45 1 0 5.108257 -0.998475 2.266826 46 1 0 3.087404 -0.056898 -1.396452 47 1 0 7.239420 -0.279192 1.288917 48 1 0 5.237996 0.663853 -2.394666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417484 0.000000 3 F 8.735697 4.677205 0.000000 4 O 4.623899 4.258238 6.295288 0.000000 5 N 5.099295 3.599490 6.180180 2.940301 0.000000 6 N 2.557119 5.302370 8.708737 3.123354 4.794807 7 N 5.967986 4.723353 6.518840 2.786879 1.353436 8 N 7.173842 4.960310 6.370176 4.795901 2.186479 9 N 9.346070 12.807412 15.782536 9.530156 11.046649 10 C 3.869291 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077865 6.358526 2.391914 3.841879 12 C 3.690873 2.944493 6.375037 2.407375 1.452379 13 C 5.021822 2.367145 4.131357 2.419989 2.912264 14 C 3.907882 4.089894 6.386866 2.813939 5.029524 15 C 1.747039 4.122787 7.828882 3.029314 4.309740 16 C 5.222597 1.354674 3.584979 3.732064 3.462107 17 C 6.261434 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228469 9.968433 4.402185 5.653417 19 C 6.520800 2.334647 2.342973 4.864077 4.498856 20 C 7.398279 4.104930 2.352436 4.137921 4.651517 21 C 5.973669 3.806123 6.089254 4.213103 1.340199 22 C 1.716439 5.984309 10.140365 5.146958 5.882977 23 C 7.482397 3.586292 1.341979 4.990851 4.980453 24 C 3.982001 7.607265 11.130019 5.192379 6.598470 25 C 7.103077 5.358711 6.590314 4.030715 2.090724 26 C 4.704288 8.694140 12.429100 6.560127 7.734508 27 C 4.972037 8.028685 11.072778 4.900757 6.654135 28 C 6.077263 9.966067 13.533549 7.478233 8.743818 29 C 6.288568 9.389286 12.294193 6.068335 7.800867 30 C 6.761108 10.281481 13.475477 7.269631 8.776252 31 C 8.190991 11.675591 14.740258 8.497035 10.013290 32 H 2.769560 2.323299 6.055481 3.302971 4.109183 33 H 3.307866 3.873643 7.430312 2.591605 2.073604 34 H 3.421662 2.289601 6.338426 3.353478 2.059810 35 H 4.373721 4.944151 6.947439 2.524714 5.193524 36 H 4.778758 3.913558 5.458863 3.100348 5.179618 37 H 3.806142 4.597453 7.070040 3.842746 5.940842 38 H 5.232125 4.595929 6.388153 0.976243 2.456186 39 H 6.478029 4.487078 4.492565 2.333285 3.859426 40 H 6.916144 2.572587 2.607652 5.834665 5.198118 41 H 8.356032 5.187761 2.591623 4.761095 5.448745 42 H 5.871186 3.439398 6.122873 4.886806 2.129362 43 H 2.452215 6.796226 11.098889 6.191208 6.709777 44 H 8.040890 6.359071 7.080976 4.627120 3.131971 45 H 4.434233 8.668507 12.661856 7.058905 7.991758 46 H 4.900546 7.409773 10.152778 3.966603 5.986936 47 H 6.776525 10.823499 14.525013 8.518314 9.655391 48 H 7.110703 9.865556 12.416078 6.217396 8.094064 6 7 8 9 10 6 N 0.000000 7 N 5.091112 0.000000 8 N 6.943950 2.249248 0.000000 9 N 7.608867 10.667375 12.631141 0.000000 10 C 3.221929 2.980873 4.500703 10.364753 0.000000 11 C 2.492925 4.460388 5.940394 10.043059 1.559592 12 C 3.561026 2.435276 3.608054 10.391207 1.545828 13 C 4.666332 3.413798 4.405514 11.811246 1.534891 14 C 3.026509 5.387669 7.027881 10.099282 2.552696 15 C 1.294373 4.905197 6.494146 8.864567 2.558478 16 C 5.506441 4.292004 4.672029 12.901743 2.568706 17 C 5.500311 3.695726 4.729616 12.215327 2.549987 18 C 1.380366 6.003918 7.746045 6.860265 4.438973 19 C 6.836778 5.210041 5.218869 14.201826 3.858688 20 C 6.832776 4.716162 5.267135 13.571432 3.841395 21 C 6.034426 2.196545 1.321286 12.220520 3.606521 22 C 2.310259 6.499725 7.947655 7.763660 4.817699 23 C 7.384756 5.360201 5.474104 14.481935 4.324253 24 C 2.458789 6.709676 8.583373 5.385937 5.545652 25 C 6.394137 1.319677 1.353617 11.693558 4.130882 26 C 3.742618 7.898449 9.660790 4.826412 6.834223 27 C 2.833880 6.489222 8.544411 4.828019 5.596234 28 C 4.876891 8.748243 10.576631 3.505721 7.929540 29 C 4.217166 7.495103 9.563906 3.506777 6.886744 30 C 5.069898 8.570827 10.535124 2.591270 7.955528 31 C 6.469613 9.701378 11.670362 1.157428 9.276437 32 H 3.324954 4.972410 6.095369 10.932455 2.140340 33 H 2.943018 2.741412 4.157403 9.412173 2.159262 34 H 4.036629 3.306757 3.916435 11.069173 2.190085 35 H 2.797773 5.294353 7.174479 9.316008 2.829231 36 H 4.062763 5.511804 6.988097 11.061821 2.770418 37 H 3.260702 6.392104 7.985265 10.147140 3.500217 38 H 3.783973 1.940629 4.073978 9.691632 1.941836 39 H 5.282372 3.550586 4.970847 11.523358 2.715782 40 H 7.563380 6.043109 5.768044 15.035114 4.718909 41 H 7.580678 5.294274 5.856867 13.992297 4.713364 42 H 6.379756 3.225871 2.149358 12.819392 4.014984 43 H 3.352576 7.361440 8.691592 7.730181 5.837369 44 H 7.104021 2.100444 2.149675 11.862901 4.965932 45 H 4.101939 8.321442 9.928198 5.627721 7.128783 46 H 2.453396 5.730567 7.872144 5.646261 4.809222 47 H 5.841970 9.704056 11.456498 3.487292 8.910245 48 H 4.845869 7.616742 9.747469 3.488952 7.208618 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077196 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391767 3.825868 4.481562 17 C 3.570615 3.639053 1.393805 3.635759 4.923977 18 C 3.676832 4.440479 5.910916 4.280965 2.220089 19 C 4.429688 4.394152 2.446938 4.845310 5.816621 20 C 4.740554 4.799801 2.435483 4.689439 6.171572 21 C 4.906257 2.534603 3.628650 6.128208 5.434298 22 C 3.915983 4.587302 6.197995 4.752704 2.437069 23 C 5.062494 5.077511 2.789383 5.183536 6.521021 24 C 4.943357 5.555367 7.045899 5.336031 3.586067 25 C 5.647309 3.482068 4.227179 6.576378 6.158369 26 C 6.168690 6.700469 8.340282 6.599777 4.727594 27 C 5.221015 5.785664 7.051782 5.389532 4.120837 28 C 7.358864 7.821052 9.440776 7.676098 5.973975 29 C 6.581534 7.050353 8.319531 6.659443 5.504699 30 C 7.539536 7.976977 9.435075 7.705158 6.302077 31 C 8.918548 9.301068 10.737505 9.016307 7.717572 32 H 1.092618 2.820457 2.629917 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148506 2.583266 34 H 2.761980 1.088466 2.830899 4.234243 3.117339 35 H 2.165059 4.180549 3.548281 1.089608 2.745076 36 H 2.173335 4.243958 2.709037 1.091597 3.443628 37 H 2.164290 4.701712 4.017145 1.092084 2.717123 38 H 3.225623 2.420313 2.734867 3.778455 3.760829 39 H 3.764699 3.876367 2.128195 3.649040 4.958606 40 H 5.137196 5.075627 3.422139 5.619740 6.451418 41 H 5.626341 5.709202 3.420811 5.397537 7.033211 42 H 5.096082 2.872842 3.941525 6.406554 5.613170 43 H 4.950037 5.467469 7.200227 5.791718 3.496165 44 H 6.496048 4.465614 5.023395 7.292470 6.999137 45 H 6.352851 6.887098 8.609794 6.898041 4.855232 46 H 4.568571 5.174390 6.202554 4.638834 3.713047 47 H 8.297407 8.728756 10.425954 8.646608 6.869736 48 H 7.043967 7.472235 8.564520 6.993440 6.134778 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633060 6.826977 0.000000 19 C 1.381734 2.781346 7.990102 0.000000 20 C 2.750477 1.389601 8.157709 2.421299 0.000000 21 C 3.758087 4.310714 6.812296 4.515548 4.990891 22 C 6.652824 7.302862 1.365150 8.000022 8.562574 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907553 7.806811 1.474515 9.258154 9.173353 25 C 4.882517 4.336143 7.258639 5.549844 5.060484 26 C 9.118965 9.163335 2.508883 10.482207 10.525470 27 C 8.100506 7.582985 2.482650 9.404694 8.955345 28 C 10.311677 10.155810 3.777638 11.668600 11.532147 29 C 9.419452 8.749954 3.760813 10.707178 10.112926 30 C 10.450106 9.974546 4.269021 11.774565 11.348921 31 C 11.799234 11.195634 5.702845 13.109809 12.561118 32 H 2.730339 3.847398 4.308751 3.954217 4.807953 33 H 4.129571 4.489626 3.619954 5.458294 5.741313 34 H 2.886437 4.124120 4.769271 4.158716 5.113073 35 H 4.558235 3.852410 4.094877 5.580389 5.004147 36 H 3.371892 3.011342 5.346890 4.154560 3.853850 37 H 4.539827 4.635414 4.297722 5.500928 5.579137 38 H 4.019239 2.902832 4.940681 5.075032 4.221751 39 H 3.346577 1.082517 6.628939 3.863807 2.145902 40 H 2.150235 3.863638 8.634774 1.082349 3.406734 41 H 3.833451 2.163846 8.932697 3.394930 1.083091 42 H 3.696381 4.807724 7.076378 4.381819 5.368634 43 H 7.572330 8.342218 2.208862 8.907800 9.588271 44 H 5.767006 4.884362 7.970787 6.329747 5.514288 45 H 9.243715 9.554877 2.738305 10.607381 10.889560 46 H 7.335700 6.621416 2.669118 8.596834 7.983900 47 H 11.243923 11.186316 4.651801 12.608704 12.560758 48 H 9.755777 8.829176 4.627757 10.990593 10.160968 21 22 23 24 25 21 C 0.000000 22 C 6.877783 0.000000 23 C 5.057563 8.841447 0.000000 24 C 7.794959 2.536578 9.798869 0.000000 25 C 2.090439 7.684983 5.602175 7.940353 0.000000 26 C 8.856966 3.024692 11.097465 1.399334 9.079401 27 C 7.922945 3.767709 9.755946 1.398602 7.709015 28 C 9.882685 4.405923 12.201027 2.419729 9.891821 29 C 9.052211 4.948743 10.989687 2.419708 8.645940 30 C 9.974073 5.208877 12.155778 2.794668 9.697449 31 C 11.198720 6.619081 13.430811 4.228510 10.770652 32 H 4.946476 4.216074 4.823767 5.691125 6.037480 33 H 3.196436 3.838665 6.118600 4.634766 3.873736 34 H 2.646111 4.602972 5.098842 6.028130 4.138328 35 H 6.405437 4.860642 5.737948 4.898923 6.527632 36 H 6.158867 5.777568 4.330558 6.398318 6.582419 37 H 7.007860 4.626088 5.936660 5.362720 7.594300 38 H 3.697735 5.684344 5.121583 5.621490 3.161268 39 H 4.699159 7.294514 3.367809 7.439056 4.285022 40 H 5.021392 8.493835 2.159851 9.967296 6.293855 41 H 5.777359 9.439226 2.140006 9.853116 5.529350 42 H 1.080589 6.935163 5.160603 8.175315 3.149344 43 H 7.616455 1.079278 9.812366 2.940955 8.493873 44 H 3.134861 8.510258 6.188785 8.512326 1.080665 45 H 9.031782 2.728233 11.339621 2.159880 9.482137 46 H 7.297845 4.030398 8.850735 2.142379 6.971360 47 H 10.747593 5.066259 13.191198 3.402145 10.818945 48 H 9.357966 5.889139 11.141991 3.402306 8.719138 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806909 6.140777 8.073326 7.518204 8.387591 33 H 5.729817 4.912700 6.821065 6.148447 7.004308 34 H 7.064820 6.465923 8.276914 7.770613 8.591754 35 H 6.222886 4.700719 7.165018 5.885030 7.023175 36 H 7.680245 6.374537 8.740150 7.612945 8.713956 37 H 6.504183 5.571605 7.605274 6.821138 7.746596 38 H 6.953968 5.251553 7.800869 6.323507 7.529371 39 H 8.825429 7.036164 9.710169 8.110594 9.395182 40 H 11.131884 10.222933 12.367277 11.552778 12.563536 41 H 11.230164 9.506866 12.165144 10.587606 11.875887 42 H 9.166760 8.467317 10.273027 9.652288 10.497029 43 H 2.914281 4.308204 4.247702 5.307137 5.285078 44 H 9.651526 8.130543 10.352775 8.945679 10.031779 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323063 3.266361 0.000000 34 H 9.955439 2.609240 1.777474 0.000000 35 H 8.269956 3.056907 4.252499 4.737692 0.000000 36 H 9.998107 2.499119 4.718428 4.534226 1.773728 37 H 9.061787 2.475840 4.855541 4.874940 1.772307 38 H 8.696792 4.038326 2.602121 3.469907 3.476141 39 H 10.547041 4.309732 4.531628 4.586278 3.548047 40 H 13.925697 4.478116 6.132917 4.635864 6.449548 41 H 13.025611 5.787437 6.596933 6.114249 5.568007 42 H 11.768229 4.909013 3.577173 2.545420 6.839466 43 H 6.624431 5.149968 4.681311 5.387635 5.914993 44 H 11.007278 6.968969 4.770272 5.190431 7.125860 45 H 4.580118 6.836569 5.939324 7.089063 6.680844 46 H 4.595369 5.573764 4.417279 5.955237 3.853125 47 H 2.673005 8.950176 7.712377 9.118722 8.180626 48 H 2.673250 8.046651 6.631933 8.289571 6.106242 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979969 4.813310 0.000000 39 H 3.160108 4.704811 2.417811 0.000000 40 H 4.958590 6.145960 6.051969 4.946065 0.000000 41 H 4.520982 6.285807 4.772437 2.497970 4.292602 42 H 6.427924 7.183844 4.527289 5.369723 4.667927 43 H 6.811900 5.585122 6.679982 8.355051 9.333325 44 H 7.265420 8.341872 3.684972 4.668810 7.108451 45 H 7.984149 6.705910 7.484049 9.328869 11.167655 46 H 5.550925 4.969980 4.332623 6.017813 9.468344 47 H 9.722250 8.513572 8.833298 10.767384 13.269050 48 H 7.862444 7.240271 6.401382 8.083128 11.894719 41 42 43 44 45 41 H 0.000000 42 H 6.243833 0.000000 43 H 10.483842 7.600747 0.000000 44 H 5.794004 4.164927 9.321543 0.000000 45 H 11.664739 9.217998 2.254589 10.136832 0.000000 46 H 8.489386 7.909517 4.778128 7.366718 4.288358 47 H 13.215243 11.089496 4.697713 11.287641 2.452658 48 H 10.532412 10.049669 6.327498 8.898112 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747193 0.0627364 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4847585953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3313 2885. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000583 -0.000002694 -0.000001919 2 9 0.000000372 -0.000002019 -0.000000366 3 9 -0.000000225 0.000001178 0.000000321 4 8 -0.000000285 0.000001287 0.000000542 5 7 0.000000086 -0.000000839 0.000002707 6 7 0.000000091 -0.000000214 -0.000001323 7 7 -0.000000147 0.000000401 0.000003415 8 7 -0.000000070 -0.000000950 0.000004739 9 7 -0.000000292 0.000002096 -0.000000607 10 6 -0.000000017 0.000000085 0.000000168 11 6 0.000000127 -0.000000346 -0.000001410 12 6 0.000000170 -0.000001117 0.000001240 13 6 -0.000000074 0.000000371 0.000000183 14 6 -0.000000082 0.000000942 -0.000002448 15 6 0.000000212 -0.000000947 -0.000001465 16 6 0.000000120 -0.000000685 -0.000000057 17 6 -0.000000327 0.000001720 0.000000526 18 6 0.000000230 -0.000001049 -0.000001473 19 6 0.000000108 -0.000000446 -0.000000011 20 6 -0.000000400 0.000002013 0.000000555 21 6 0.000000148 -0.000001625 0.000003530 22 6 0.000000525 -0.000002461 -0.000001798 23 6 -0.000000193 0.000000924 0.000000269 24 6 0.000000119 -0.000000390 -0.000001300 25 6 -0.000000217 0.000000285 0.000004627 26 6 0.000000319 -0.000001130 -0.000001587 27 6 -0.000000134 0.000001019 -0.000000840 28 6 0.000000169 -0.000000468 -0.000001512 29 6 -0.000000173 0.000001640 -0.000000567 30 6 -0.000000076 0.000000905 -0.000000946 31 6 -0.000000513 0.000001467 -0.000000590 32 1 0.000000292 -0.000001175 -0.000001751 33 1 0.000000185 -0.000001255 0.000001263 34 1 0.000000371 -0.000002143 0.000000892 35 1 -0.000000251 0.000001782 -0.000002142 36 1 -0.000000163 0.000001364 -0.000002426 37 1 0.000000019 0.000000609 -0.000003549 38 1 -0.000000316 0.000001379 0.000001597 39 1 -0.000000501 0.000002567 0.000000710 40 1 0.000000247 -0.000001301 -0.000000242 41 1 -0.000000603 0.000003071 0.000000789 42 1 0.000000350 -0.000002614 0.000003229 43 1 0.000000691 -0.000003305 -0.000001989 44 1 -0.000000405 0.000001089 0.000005432 45 1 0.000000483 -0.000002225 -0.000001970 46 1 -0.000000283 0.000001582 -0.000000582 47 1 0.000000242 -0.000001099 -0.000001642 48 1 -0.000000510 0.000002720 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005432 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000034 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -1.55D-11 DEPred=-7.08D-12 R= 2.18D+00 Trust test= 2.18D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.36307928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 0.00000 0.00000 3.30143 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 0.00000 -0.00000 -0.00000 2.62596 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 -0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95760 A7 1.79603 0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 0.00000 0.00000 1.94247 A26 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 -0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89635 0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 0.00000 0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 -0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.11000 A59 2.24979 0.00000 0.00000 0.00000 0.00000 2.24979 A60 2.06847 -0.00000 0.00000 0.00000 0.00000 2.06847 A61 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08345 A62 2.13127 -0.00000 0.00000 -0.00000 -0.00000 2.13127 A63 2.12228 0.00000 0.00000 0.00000 0.00000 2.12228 A64 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A66 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A67 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A68 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A69 2.10863 -0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07412 0.00000 0.00000 -0.00000 -0.00000 2.07412 A72 2.10835 -0.00000 0.00000 0.00000 0.00000 2.10835 A73 2.07450 -0.00000 0.00000 -0.00000 -0.00000 2.07450 A74 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A75 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A76 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A78 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A79 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A80 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A81 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A82 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.12155 -0.00000 0.00000 -0.00000 -0.00000 3.12155 D3 -0.00447 -0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.13166 0.00000 0.00000 0.00000 0.00000 3.13166 D5 -2.81277 -0.00000 0.00000 0.00000 0.00000 -2.81276 D6 -0.73142 0.00000 0.00000 0.00000 0.00000 -0.73142 D7 1.38944 -0.00000 0.00000 0.00000 0.00000 1.38945 D8 3.11486 -0.00000 0.00000 -0.00001 -0.00001 3.11484 D9 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98062 -0.00000 0.00000 -0.00001 -0.00001 -0.98064 D11 1.10874 -0.00000 0.00000 -0.00001 -0.00001 1.10872 D12 -3.11478 -0.00000 0.00000 -0.00001 -0.00001 -3.11480 D13 2.12783 -0.00000 0.00000 -0.00003 -0.00003 2.12780 D14 -2.06599 -0.00000 0.00000 -0.00003 -0.00003 -2.06602 D15 -0.00633 -0.00000 0.00000 -0.00003 -0.00003 -0.00636 D16 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D17 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D18 -3.11583 0.00000 0.00000 0.00001 0.00001 -3.11582 D19 0.03123 0.00000 0.00000 0.00001 0.00001 0.03124 D20 -0.00661 0.00000 0.00000 -0.00000 -0.00000 -0.00661 D21 -3.12022 0.00000 0.00000 0.00000 0.00000 -3.12022 D22 0.00308 -0.00000 0.00000 0.00000 0.00000 0.00309 D23 -3.13379 -0.00000 0.00000 -0.00000 -0.00000 -3.13379 D24 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D25 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D26 0.00675 -0.00000 0.00000 0.00000 0.00000 0.00675 D27 -3.14058 0.00000 0.00000 -0.00000 -0.00000 -3.14058 D28 -0.00711 0.00000 0.00000 -0.00000 -0.00000 -0.00711 D29 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D30 -0.91078 -0.00000 0.00000 -0.00001 -0.00001 -0.91079 D31 1.25731 -0.00000 0.00000 -0.00001 -0.00001 1.25730 D32 -2.97768 -0.00000 0.00000 -0.00001 -0.00001 -2.97769 D33 -2.98016 -0.00000 0.00000 -0.00001 -0.00001 -2.98017 D34 -0.81208 -0.00000 0.00000 -0.00001 -0.00001 -0.81208 D35 1.23613 -0.00000 0.00000 -0.00001 -0.00001 1.23612 D36 1.18263 -0.00000 0.00000 -0.00001 -0.00001 1.18262 D37 -2.93247 -0.00000 0.00000 -0.00001 -0.00001 -2.93248 D38 -0.88427 -0.00000 0.00000 -0.00001 -0.00001 -0.88427 D39 1.16944 0.00000 0.00000 0.00000 0.00000 1.16944 D40 -0.91659 -0.00000 0.00000 0.00000 0.00000 -0.91659 D41 -3.01852 -0.00000 0.00000 0.00000 0.00000 -3.01852 D42 -3.06352 0.00000 0.00000 0.00000 0.00000 -3.06351 D43 1.13364 0.00000 0.00000 0.00000 0.00000 1.13364 D44 -0.96829 -0.00000 0.00000 0.00000 0.00000 -0.96829 D45 -0.95309 0.00000 0.00000 0.00000 0.00000 -0.95309 D46 -3.03912 -0.00000 0.00000 0.00000 0.00000 -3.03912 D47 1.14213 -0.00000 0.00000 0.00000 0.00000 1.14213 D48 -3.09324 -0.00000 0.00000 0.00000 0.00000 -3.09324 D49 0.05333 -0.00000 0.00000 0.00000 0.00000 0.05333 D50 1.13171 0.00000 0.00000 0.00000 0.00000 1.13171 D51 -2.00490 0.00000 0.00000 0.00000 0.00000 -2.00490 D52 -0.98601 0.00000 0.00000 0.00000 0.00000 -0.98601 D53 2.16056 0.00000 0.00000 0.00000 0.00000 2.16056 D54 1.12514 0.00000 0.00000 -0.00000 -0.00000 1.12514 D55 -0.97777 0.00000 0.00000 -0.00000 -0.00000 -0.97777 D56 -3.06705 0.00000 0.00000 -0.00000 -0.00000 -3.06705 D57 -1.07359 -0.00000 0.00000 -0.00000 -0.00000 -1.07359 D58 3.10669 0.00000 0.00000 -0.00000 -0.00000 3.10668 D59 1.01741 0.00000 0.00000 -0.00000 -0.00000 1.01740 D60 -3.11878 -0.00000 0.00000 -0.00000 -0.00000 -3.11879 D61 1.06149 -0.00000 0.00000 -0.00000 -0.00000 1.06148 D62 -1.02779 -0.00000 0.00000 -0.00001 -0.00001 -1.02780 D63 1.94482 -0.00000 0.00000 -0.00001 -0.00001 1.94481 D64 -1.22666 -0.00000 0.00000 -0.00001 -0.00001 -1.22667 D65 -2.15645 -0.00000 0.00000 -0.00001 -0.00001 -2.15646 D66 0.95526 -0.00000 0.00000 -0.00001 -0.00001 0.95524 D67 -0.09340 -0.00000 0.00000 -0.00001 -0.00001 -0.09341 D68 3.01831 -0.00000 0.00000 -0.00001 -0.00001 3.01830 D69 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D70 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D71 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D72 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D73 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D74 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D75 0.00346 -0.00000 0.00000 -0.00000 -0.00000 0.00346 D76 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12984 D77 -3.13914 -0.00000 0.00000 -0.00000 -0.00000 -3.13914 D78 0.00262 -0.00000 0.00000 0.00000 0.00000 0.00262 D79 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13980 -0.00000 0.00000 0.00000 0.00000 -3.13980 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13258 0.00000 0.00000 0.00000 0.00000 3.13258 D84 -0.00782 0.00000 0.00000 0.00000 0.00000 -0.00782 D85 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D86 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13370 D87 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D88 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D89 -3.03103 -0.00000 0.00000 -0.00003 -0.00003 -3.03105 D90 0.11128 -0.00000 0.00000 -0.00003 -0.00003 0.11125 D91 0.11591 -0.00000 0.00000 -0.00003 -0.00003 0.11588 D92 -3.02497 -0.00000 0.00000 -0.00003 -0.00003 -3.02500 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D95 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D96 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D97 3.14100 0.00000 0.00000 -0.00000 -0.00000 3.14100 D98 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D100 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D101 -3.13575 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D102 0.01326 -0.00000 0.00000 -0.00000 -0.00000 0.01325 D103 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D104 -3.12905 -0.00000 0.00000 -0.00000 -0.00000 -3.12905 D105 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D106 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00299 D107 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D108 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D109 -0.00278 -0.00000 0.00000 0.00000 0.00000 -0.00278 D110 -3.14075 -0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13150 -0.00000 0.00000 0.00000 0.00000 3.13151 D112 -0.00646 -0.00000 0.00000 0.00000 0.00000 -0.00646 D113 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D116 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00175 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.209352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743796 2.565065 2 9 0 -3.543924 -1.092411 1.743294 3 9 0 -7.012247 -1.094053 -1.394696 4 8 0 -0.864933 0.257873 -1.278680 5 7 0 -2.114370 2.041050 0.697315 6 7 0 1.541064 -1.028280 0.241955 7 7 0 -1.823965 2.732803 -0.429153 8 7 0 -3.466286 3.759397 0.714528 9 7 0 8.629836 0.991707 -1.645846 10 6 0 -1.554006 -0.222485 -0.148043 11 6 0 -0.891248 -1.574410 0.258624 12 6 0 -1.417124 0.803483 1.000102 13 6 0 -3.033838 -0.459015 -0.479766 14 6 0 -0.807055 -2.534062 -0.932222 15 6 0 0.474444 -1.399981 0.874064 16 6 0 -3.958614 -0.880216 0.471229 17 6 0 -3.520138 -0.263867 -1.771325 18 6 0 2.646808 -0.984799 1.067092 19 6 0 -5.295196 -1.101259 0.199419 20 6 0 -4.854816 -0.472586 -2.096997 21 6 0 -3.096040 2.667795 1.360375 22 6 0 2.403131 -1.339543 2.362627 23 6 0 -5.719276 -0.887642 -1.100542 24 6 0 3.942767 -0.568978 0.499838 25 6 0 -2.662346 3.750483 -0.374453 26 6 0 5.123734 -0.629022 1.248067 27 6 0 4.000797 -0.101342 -0.816990 28 6 0 6.329853 -0.228259 0.701883 29 6 0 5.202510 0.301061 -1.373945 30 6 0 6.374324 0.240191 -0.615037 31 6 0 7.622271 0.655885 -1.185767 32 1 0 -1.536898 -2.014337 1.022439 33 1 0 -0.359624 1.030097 1.143043 34 1 0 -1.830317 0.414684 1.929008 35 1 0 -0.148686 -2.126390 -1.698773 36 1 0 -1.794580 -2.698497 -1.367353 37 1 0 -0.410345 -3.498472 -0.607903 38 1 0 -1.055020 1.212155 -1.357816 39 1 0 -2.820796 0.053076 -2.534417 40 1 0 -5.976132 -1.427390 0.974946 41 1 0 -5.224442 -0.319151 -3.103436 42 1 0 -3.498531 2.302236 2.294206 43 1 0 3.089275 -1.380388 3.194720 44 1 0 -2.688841 4.508235 -1.144484 45 1 0 5.108256 -0.998408 2.266844 46 1 0 3.087421 -0.056965 -1.396477 47 1 0 7.239421 -0.279149 1.288924 48 1 0 5.238015 0.663764 -2.394702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417495 0.000000 3 F 8.735704 4.677205 0.000000 4 O 4.623890 4.258238 6.295287 0.000000 5 N 5.099287 3.599483 6.180177 2.940301 0.000000 6 N 2.557119 5.302380 8.708736 3.123353 4.794824 7 N 5.967974 4.723352 6.518848 2.786883 1.353436 8 N 7.173840 4.960286 6.370137 4.795893 2.186479 9 N 9.346071 12.807430 15.782530 9.530161 11.046696 10 C 3.869286 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077866 6.358526 2.391915 3.841879 12 C 3.690866 2.944491 6.375038 2.407375 1.452379 13 C 5.021823 2.367145 4.131357 2.419988 2.912261 14 C 3.907886 4.089889 6.386855 2.813944 5.029524 15 C 1.747039 4.122796 7.828883 3.029309 4.309744 16 C 5.222604 1.354675 3.584980 3.732063 3.462101 17 C 6.261433 3.611038 3.609139 2.750460 3.658280 18 C 2.535372 6.228482 9.968434 4.402181 5.653433 19 C 6.520809 2.334648 2.342973 4.864077 4.498851 20 C 7.398281 4.104930 2.352436 4.137920 4.651515 21 C 5.973668 3.806098 6.089220 4.213096 1.340199 22 C 1.716439 5.984323 10.140370 5.146950 5.882983 23 C 7.482403 3.586292 1.341979 4.990851 4.980449 24 C 3.982001 7.607280 11.130018 5.192377 6.598496 25 C 7.103069 5.358699 6.590301 4.030713 2.090724 26 C 4.704289 8.694152 12.429099 6.560119 7.734518 27 C 4.972038 8.028704 11.072775 4.900767 6.654188 28 C 6.077264 9.966081 13.533546 7.478228 8.743837 29 C 6.288569 9.389306 12.294189 6.068344 7.800924 30 C 6.761109 10.281498 13.475473 7.269634 8.776291 31 C 8.190992 11.675609 14.740253 8.497039 10.013333 32 H 2.769562 2.323302 6.055486 3.302972 4.109178 33 H 3.307857 3.873644 7.430312 2.591603 2.073604 34 H 3.421658 2.289602 6.338430 3.353478 2.059810 35 H 4.373727 4.944146 6.947420 2.524717 5.193526 36 H 4.778760 3.913546 5.458849 3.100360 5.179617 37 H 3.806149 4.597453 7.070034 3.842749 5.940842 38 H 5.232114 4.595928 6.388155 0.976243 2.456186 39 H 6.478025 4.487078 4.492564 2.333285 3.859427 40 H 6.916155 2.572587 2.607653 5.834664 5.198112 41 H 8.356033 5.187761 2.591623 4.761094 5.448744 42 H 5.871190 3.439360 6.122825 4.886796 2.129362 43 H 2.452214 6.796241 11.098895 6.191200 6.709783 44 H 8.040880 6.359062 7.080966 4.627119 3.131971 45 H 4.434234 8.668516 12.661857 7.058893 7.991749 46 H 4.900547 7.409795 10.152776 3.966623 5.987008 47 H 6.776526 10.823511 14.525011 8.518306 9.655399 48 H 7.110704 9.865577 12.416072 6.217412 8.094136 6 7 8 9 10 6 N 0.000000 7 N 5.091124 0.000000 8 N 6.943971 2.249249 0.000000 9 N 7.608866 10.667414 12.631217 0.000000 10 C 3.221934 2.980878 4.500692 10.364763 0.000000 11 C 2.492925 4.460391 5.940385 10.043057 1.559592 12 C 3.561042 2.435276 3.608053 10.391241 1.545828 13 C 4.666334 3.413804 4.405491 11.811251 1.534891 14 C 3.026504 5.387676 7.027868 10.099268 2.552696 15 C 1.294373 4.905197 6.494150 8.864567 2.558478 16 C 5.506446 4.292007 4.672001 12.901752 2.568706 17 C 5.500308 3.695736 4.729590 12.215322 2.549987 18 C 1.380367 6.003925 7.746071 6.860266 4.438976 19 C 6.836781 5.210046 5.218834 14.201832 3.858688 20 C 6.832771 4.716172 5.267102 13.571424 3.841395 21 C 6.034448 2.196546 1.321286 12.220590 3.606510 22 C 2.310259 6.499722 7.947672 7.763662 4.817698 23 C 7.384755 5.360209 5.474068 14.481932 4.324253 24 C 2.458789 6.709692 8.583413 5.385937 5.545658 25 C 6.394152 1.319677 1.353617 11.693616 4.130878 26 C 3.742619 7.898447 9.660815 4.826412 6.834224 27 C 2.833878 6.489271 8.544482 4.828019 5.596249 28 C 4.876892 8.748250 10.576668 3.505720 7.929542 29 C 4.217164 7.495155 9.563987 3.506777 6.886759 30 C 5.069898 8.570858 10.535187 2.591270 7.955537 31 C 6.469612 9.701413 11.670432 1.157428 9.276446 32 H 3.324953 4.972411 6.095355 10.932454 2.140340 33 H 2.943040 2.741405 4.157410 9.412214 2.159262 34 H 4.036645 3.306756 3.916435 11.069207 2.190086 35 H 2.797771 5.294361 7.174467 9.315997 2.829230 36 H 4.062760 5.511815 6.988078 11.061809 2.770420 37 H 3.260690 6.392110 7.985253 10.147114 3.500217 38 H 3.783975 1.940634 4.073973 9.691646 1.941837 39 H 5.282366 3.550599 4.970827 11.523348 2.715782 40 H 7.563385 6.043112 5.768008 15.035122 4.718909 41 H 7.580671 5.294286 5.856835 13.992282 4.713363 42 H 6.379780 3.225871 2.149358 12.819469 4.014969 43 H 3.352576 7.361434 8.691612 7.730184 5.837368 44 H 7.104034 2.100444 2.149675 11.862959 4.965930 45 H 4.101943 8.321420 9.928201 5.627720 7.128778 46 H 2.453392 5.730640 7.872232 5.646261 4.809244 47 H 5.841971 9.704051 11.456525 3.487292 8.910244 48 H 4.845866 7.616814 9.747569 3.488952 7.208638 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904519 3.077191 0.000000 15 C 1.508080 2.906745 3.876380 2.488182 0.000000 16 C 3.152118 3.094143 1.391766 3.825861 4.481567 17 C 3.570614 3.639054 1.393806 3.635753 4.923975 18 C 3.676832 4.440493 5.910918 4.280962 2.220090 19 C 4.429688 4.394152 2.446938 4.845301 5.816625 20 C 4.740553 4.799802 2.435483 4.689430 6.171570 21 C 4.906248 2.534603 3.628626 6.128195 5.434303 22 C 3.915983 4.587307 6.197997 4.752704 2.437069 23 C 5.062494 5.077511 2.789384 5.183527 6.521022 24 C 4.943357 5.555389 7.045902 5.336025 3.586067 25 C 5.647306 3.482067 4.227170 6.576375 6.158370 26 C 6.168692 6.700477 8.340282 6.599780 4.727595 27 C 5.221013 5.785706 7.051790 5.389512 4.120836 28 C 7.358865 7.821066 9.440776 7.676098 5.973976 29 C 6.581532 7.050396 8.319538 6.659423 5.504698 30 C 7.539536 7.977007 9.435079 7.705147 6.302077 31 C 8.918546 9.301100 10.737509 9.016295 7.717571 32 H 1.092618 2.820453 2.629920 2.150229 2.108304 33 H 2.801478 1.090914 3.464446 4.148511 2.583272 34 H 2.761980 1.088466 2.830902 4.234242 3.117345 35 H 2.165059 4.180552 3.548270 1.089608 2.745078 36 H 2.173335 4.243959 2.709032 1.091597 3.443627 37 H 2.164290 4.701713 4.017143 1.092084 2.717121 38 H 3.225623 2.420312 2.734868 3.778460 3.760825 39 H 3.764697 3.876369 2.128195 3.649036 4.958601 40 H 5.137196 5.075626 3.422139 5.619731 6.451423 41 H 5.626340 5.709203 3.420811 5.397528 7.033207 42 H 5.096068 2.872842 3.941493 6.406533 5.613176 43 H 4.950037 5.467474 7.200229 5.791718 3.496165 44 H 6.496047 4.465613 5.023389 7.292470 6.999137 45 H 6.352856 6.887092 8.609792 6.898055 4.855236 46 H 4.568567 5.174446 6.202566 4.638802 3.713044 47 H 8.297409 8.728762 10.425952 8.646612 6.869737 48 H 7.043963 7.472288 8.564529 6.993411 6.134776 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633068 6.826974 0.000000 19 C 1.381735 2.781346 7.990108 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758057 4.310690 6.812324 4.515515 4.990862 22 C 6.652832 7.302860 1.365149 8.000030 8.562573 23 C 2.360180 2.382279 8.642883 1.383970 1.382926 24 C 7.907560 7.806806 1.474515 9.258160 9.173348 25 C 4.882506 4.336135 7.258654 5.549831 5.060473 26 C 9.118971 9.163329 2.508883 10.482212 10.525464 27 C 8.100517 7.582983 2.482649 9.404701 8.955340 28 C 10.311683 10.155804 3.777639 11.668605 11.532139 29 C 9.419463 8.749951 3.760813 10.707185 10.112920 30 C 10.450115 9.974541 4.269021 11.774571 11.348914 31 C 11.799243 11.195628 5.702846 13.109814 12.561110 32 H 2.730343 3.847402 4.308751 3.954222 4.807957 33 H 4.129572 4.489625 3.619973 5.458294 5.741312 34 H 2.886440 4.124123 4.769287 4.158719 5.113077 35 H 4.558225 3.852394 4.094878 5.580375 5.004129 36 H 3.371880 3.011340 5.346888 4.154546 3.853843 37 H 4.539825 4.635411 4.297714 5.500924 5.579132 38 H 4.019239 2.902833 4.940679 5.075033 4.221752 39 H 3.346577 1.082517 6.628932 3.863807 2.145902 40 H 2.150235 3.863638 8.634782 1.082349 3.406734 41 H 3.833451 2.163846 8.932691 3.394930 1.083091 42 H 3.696339 4.807691 7.076411 4.381771 5.368594 43 H 7.572339 8.342216 2.208862 8.907810 9.588271 44 H 5.766997 4.884357 7.970799 6.329738 5.514282 45 H 9.243719 9.554871 2.738306 10.607386 10.889555 46 H 7.335713 6.621417 2.669118 8.596842 7.983896 47 H 11.243928 11.186308 4.651801 12.608708 12.560751 48 H 9.755789 8.829175 4.627757 10.990600 10.160962 21 22 23 24 25 21 C 0.000000 22 C 6.877801 0.000000 23 C 5.057530 8.841451 0.000000 24 C 7.794999 2.536578 9.798869 0.000000 25 C 2.090439 7.684987 5.602163 7.940380 0.000000 26 C 8.856992 3.024692 11.097465 1.399334 9.079410 27 C 7.923012 3.767711 9.755946 1.398602 7.709076 28 C 9.882722 4.405924 12.201026 2.419729 9.891841 29 C 9.052285 4.948745 10.989685 2.419708 8.646008 30 C 9.974132 5.208879 12.155776 2.794669 9.697496 31 C 11.198785 6.619082 13.430808 4.228510 10.770705 32 H 4.946462 4.216074 4.823772 5.691125 6.037474 33 H 3.196445 3.838671 6.118600 4.634794 3.873735 34 H 2.646111 4.602980 5.098846 6.028152 4.138328 35 H 6.405427 4.860645 5.737931 4.898920 6.527629 36 H 6.158847 5.777568 4.330546 6.398313 6.582417 37 H 7.007847 4.626086 5.936655 5.362706 7.594297 38 H 3.697731 5.684335 5.121585 5.621493 3.161266 39 H 4.699141 7.294508 3.367809 7.439048 4.285017 40 H 5.021357 8.493846 2.159851 9.967304 6.293841 41 H 5.777331 9.439222 2.140006 9.853107 5.529340 42 H 1.080589 6.935190 5.160557 8.175362 3.149344 43 H 7.616477 1.079278 9.812372 2.940956 8.493878 44 H 3.134860 8.510259 6.188777 8.512350 1.080665 45 H 9.031789 2.728232 11.339622 2.159881 9.482124 46 H 7.297927 4.030400 8.850736 2.142379 6.971442 47 H 10.747620 5.066259 13.191196 3.402145 10.818953 48 H 9.358056 5.889141 11.141990 3.402306 8.719228 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783201 1.384284 2.420773 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806911 6.140775 8.073327 7.518202 8.387590 33 H 5.729827 4.912753 6.821083 6.148500 7.004345 34 H 7.064831 6.465963 8.276931 7.770654 8.591784 35 H 6.222893 4.700699 7.165021 5.885010 7.023166 36 H 7.680249 6.374520 8.740150 7.612928 8.713947 37 H 6.504184 5.571569 7.605268 6.821101 7.746573 38 H 6.953960 5.251576 7.800865 6.323530 7.529382 39 H 8.825418 7.036158 9.710158 8.110588 9.395173 40 H 11.131892 10.222942 12.367285 11.552787 12.563544 41 H 11.230154 9.506856 12.165133 10.587594 11.875874 42 H 9.166796 8.467387 10.273073 9.652365 10.497095 43 H 2.914281 4.308208 4.247703 5.307140 5.285081 44 H 9.651531 8.130603 10.352791 8.945747 10.031823 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386360 1.082603 3.865983 2.145295 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792683 0.000000 33 H 8.323102 3.266359 0.000000 34 H 9.955471 2.609235 1.777474 0.000000 35 H 8.269946 3.056907 4.252508 4.737693 0.000000 36 H 9.998096 2.499117 4.718432 4.534223 1.773728 37 H 9.061762 2.475842 4.855545 4.874939 1.772307 38 H 8.696804 4.038326 2.602117 3.469907 3.476144 39 H 10.547031 4.309735 4.531628 4.586281 3.548034 40 H 13.925705 4.478120 6.132917 4.635866 6.449535 41 H 13.025597 5.787442 6.596932 6.114253 5.567988 42 H 11.768301 4.908992 3.577186 2.545419 6.839450 43 H 6.624434 5.149968 4.681315 5.387643 5.914997 44 H 11.007330 6.968965 4.770270 5.190431 7.125860 45 H 4.580117 6.836573 5.939316 7.089059 6.680861 46 H 4.595369 5.573759 4.417350 5.955288 3.853089 47 H 2.673005 8.950178 7.712385 9.118732 8.180634 48 H 2.673250 8.046647 6.631997 8.289621 6.106212 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979981 4.813313 0.000000 39 H 3.160112 4.704808 2.417813 0.000000 40 H 4.958574 6.145956 6.051969 4.946065 0.000000 41 H 4.520976 6.285801 4.772439 2.497969 4.292602 42 H 6.427892 7.183825 4.527282 5.369697 4.667876 43 H 6.811899 5.585120 6.679973 8.355044 9.333338 44 H 7.265422 8.341871 3.684972 4.668808 7.108440 45 H 7.984162 6.705927 7.484031 9.328858 11.167663 46 H 5.550899 4.969929 4.332664 6.017810 9.468353 47 H 9.722255 8.513573 8.833288 10.767371 13.269058 48 H 7.862419 7.240223 6.401418 8.083123 11.894728 41 42 43 44 45 41 H 0.000000 42 H 6.243795 0.000000 43 H 10.483839 7.600778 0.000000 44 H 5.793999 4.164927 9.321544 0.000000 45 H 11.664731 9.218015 2.254584 10.136814 0.000000 46 H 8.489377 7.909598 4.778132 7.366801 4.288358 47 H 13.215231 11.089534 4.697713 11.287644 2.452657 48 H 10.532399 10.049760 6.327502 8.898204 4.950724 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747199 0.0627362 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4845999143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1453 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 2729 1897. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002693 -0.000002115 2 9 0.000000347 -0.000001985 -0.000000472 3 9 -0.000000211 0.000001175 0.000000362 4 8 -0.000000236 0.000001240 0.000000492 5 7 -0.000000028 -0.000001077 0.000002883 6 7 0.000000369 -0.000000017 -0.000001332 7 7 -0.000000268 0.000000319 0.000003236 8 7 0.000000124 -0.000000822 0.000004649 9 7 -0.000000348 0.000002107 -0.000000594 10 6 0.000000006 0.000000111 0.000000229 11 6 0.000000077 -0.000000268 -0.000001394 12 6 0.000000162 -0.000001032 0.000001212 13 6 -0.000000141 0.000000411 -0.000000043 14 6 -0.000000019 0.000000844 -0.000002565 15 6 0.000000153 -0.000001171 -0.000001148 16 6 -0.000000042 -0.000000781 0.000000212 17 6 -0.000000305 0.000001741 0.000000589 18 6 -0.000000033 -0.000001243 -0.000001685 19 6 0.000000311 -0.000000429 0.000000148 20 6 -0.000000491 0.000001997 0.000000614 21 6 0.000000391 -0.000001812 0.000003590 22 6 0.000000609 -0.000002357 -0.000001660 23 6 -0.000000192 0.000000984 0.000000001 24 6 0.000000223 -0.000000366 -0.000001279 25 6 -0.000000431 0.000000545 0.000004673 26 6 0.000000376 -0.000001155 -0.000001573 27 6 -0.000000197 0.000001078 -0.000000920 28 6 0.000000076 -0.000000628 -0.000001192 29 6 -0.000000330 0.000001661 -0.000000584 30 6 -0.000000123 0.000000958 -0.000001090 31 6 -0.000000274 0.000001510 -0.000000650 32 1 0.000000330 -0.000001143 -0.000001774 33 1 0.000000166 -0.000001235 0.000001303 34 1 0.000000353 -0.000002219 0.000000877 35 1 -0.000000255 0.000001807 -0.000002126 36 1 -0.000000140 0.000001378 -0.000002411 37 1 -0.000000011 0.000000638 -0.000003523 38 1 -0.000000292 0.000001377 0.000001648 39 1 -0.000000475 0.000002547 0.000000743 40 1 0.000000211 -0.000001314 -0.000000260 41 1 -0.000000627 0.000003068 0.000000781 42 1 0.000000349 -0.000002562 0.000003225 43 1 0.000000712 -0.000003268 -0.000002007 44 1 -0.000000374 0.000001087 0.000005384 45 1 0.000000472 -0.000002259 -0.000002008 46 1 -0.000000256 0.000001605 -0.000000543 47 1 0.000000292 -0.000001120 -0.000001650 48 1 -0.000000512 0.000002771 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005384 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000060 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 1.03D-10 DEPred=-1.21D-11 R=-8.54D+00 Trust test=-8.54D+00 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-7.08540426D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29801 0.70199 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30143 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62596 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 -0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 -0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 -0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 -0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 -0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 -0.00000 0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 -0.00000 0.00000 2.10136 A4 1.90702 -0.00000 -0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95760 -0.00000 -0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 -0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 0.00000 0.00000 -0.00000 0.00000 1.92916 A12 1.92200 0.00000 -0.00000 0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 -0.00000 0.00000 -0.00000 1.92642 A15 1.94307 -0.00000 -0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 -0.00000 0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 -0.00000 0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 -0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 0.00000 -0.00000 0.00000 0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94247 0.00000 -0.00000 0.00000 -0.00000 1.94246 A26 1.90748 0.00000 -0.00000 0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 -0.00000 0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 -0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 -0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.506824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743803 2.565066 2 9 0 -3.543923 -1.092405 1.743298 3 9 0 -7.012252 -1.094053 -1.394686 4 8 0 -0.864934 0.257860 -1.278687 5 7 0 -2.114362 2.041050 0.697303 6 7 0 1.541061 -1.028283 0.241956 7 7 0 -1.823960 2.732795 -0.429172 8 7 0 -3.466263 3.759409 0.714516 9 7 0 8.629828 0.991731 -1.645837 10 6 0 -1.554006 -0.222491 -0.148047 11 6 0 -0.891250 -1.574416 0.258625 12 6 0 -1.417120 0.803482 1.000094 13 6 0 -3.033840 -0.459019 -0.479766 14 6 0 -0.807057 -2.534071 -0.932218 15 6 0 0.474442 -1.399986 0.874066 16 6 0 -3.958615 -0.880214 0.471233 17 6 0 -3.520142 -0.263876 -1.771324 18 6 0 2.646805 -0.984802 1.067093 19 6 0 -5.295197 -1.101255 0.199426 20 6 0 -4.854821 -0.472593 -2.096993 21 6 0 -3.096021 2.667807 1.360367 22 6 0 2.403130 -1.339548 2.362628 23 6 0 -5.719280 -0.887643 -1.100535 24 6 0 3.942763 -0.568977 0.499840 25 6 0 -2.662332 3.750482 -0.374471 26 6 0 5.123736 -0.629051 1.248059 27 6 0 4.000787 -0.101307 -0.816976 28 6 0 6.329853 -0.228283 0.701877 29 6 0 5.202500 0.301102 -1.373929 30 6 0 6.374319 0.240203 -0.615030 31 6 0 7.622264 0.655903 -1.185758 32 1 0 -1.536901 -2.014339 1.022442 33 1 0 -0.359619 1.030092 1.143033 34 1 0 -1.830314 0.414688 1.929001 35 1 0 -0.148685 -2.126404 -1.698768 36 1 0 -1.794582 -2.698504 -1.367352 37 1 0 -0.410353 -3.498482 -0.607895 38 1 0 -1.055019 1.212143 -1.357826 39 1 0 -2.820800 0.053062 -2.534419 40 1 0 -5.976133 -1.427382 0.974956 41 1 0 -5.224449 -0.319162 -3.103432 42 1 0 -3.498508 2.302257 2.294203 43 1 0 3.089273 -1.380390 3.194721 44 1 0 -2.688827 4.508230 -1.144506 45 1 0 5.108262 -0.998467 2.266825 46 1 0 3.087408 -0.056908 -1.396456 47 1 0 7.239426 -0.279195 1.288910 48 1 0 5.237999 0.663832 -2.394677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417494 0.000000 3 F 8.735703 4.677205 0.000000 4 O 4.623894 4.258238 6.295287 0.000000 5 N 5.099292 3.599485 6.180179 2.940301 0.000000 6 N 2.557119 5.302377 8.708736 3.123352 4.794816 7 N 5.967980 4.723352 6.518846 2.786882 1.353436 8 N 7.173843 4.960295 6.370154 4.795896 2.186479 9 N 9.346070 12.807423 15.782529 9.530156 11.046673 10 C 3.869289 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077867 6.358526 2.391914 3.841879 12 C 3.690871 2.944492 6.375038 2.407375 1.452379 13 C 5.021824 2.367145 4.131357 2.419988 2.912263 14 C 3.907883 4.089892 6.386859 2.813942 5.029524 15 C 1.747039 4.122794 7.828883 3.029311 4.309742 16 C 5.222604 1.354674 3.584979 3.732063 3.462103 17 C 6.261434 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228478 9.968433 4.402181 5.653427 19 C 6.520808 2.334647 2.342973 4.864077 4.498853 20 C 7.398281 4.104930 2.352436 4.137920 4.651516 21 C 5.973671 3.806107 6.089234 4.213099 1.340199 22 C 1.716439 5.984320 10.140369 5.146952 5.882982 23 C 7.482402 3.586292 1.341978 4.990851 4.980451 24 C 3.982001 7.607275 11.130017 5.192376 6.598484 25 C 7.103074 5.358704 6.590308 4.030714 2.090724 26 C 4.704289 8.694151 12.429099 6.560123 7.734522 27 C 4.972037 8.028694 11.072773 4.900756 6.654155 28 C 6.077263 9.966079 13.533547 7.478230 8.743835 29 C 6.288568 9.389296 12.294187 6.068335 7.800890 30 C 6.761108 10.281492 13.475473 7.269630 8.776273 31 C 8.190991 11.675602 14.740252 8.497034 10.013312 32 H 2.769562 2.323302 6.055485 3.302971 4.109180 33 H 3.307862 3.873643 7.430312 2.591604 2.073604 34 H 3.421662 2.289601 6.338429 3.353478 2.059810 35 H 4.373723 4.944149 6.947428 2.524717 5.193526 36 H 4.778760 3.913552 5.458854 3.100354 5.179616 37 H 3.806145 4.597453 7.070035 3.842748 5.940842 38 H 5.232118 4.595928 6.388155 0.976243 2.456186 39 H 6.478027 4.487078 4.492565 2.333285 3.859427 40 H 6.916153 2.572587 2.607653 5.834664 5.198114 41 H 8.356033 5.187761 2.591623 4.761095 5.448745 42 H 5.871191 3.439374 6.122844 4.886800 2.129362 43 H 2.452215 6.796239 11.098894 6.191203 6.709781 44 H 8.040885 6.359066 7.080972 4.627119 3.131971 45 H 4.434234 8.668518 12.661858 7.058900 7.991768 46 H 4.900546 7.409781 10.152773 3.966604 5.986957 47 H 6.776525 10.823511 14.525013 8.518311 9.655407 48 H 7.110703 9.865565 12.416070 6.217398 8.094089 6 7 8 9 10 6 N 0.000000 7 N 5.091118 0.000000 8 N 6.943961 2.249249 0.000000 9 N 7.608866 10.667393 12.631181 0.000000 10 C 3.221931 2.980876 4.500697 10.364757 0.000000 11 C 2.492925 4.460390 5.940389 10.043058 1.559592 12 C 3.561035 2.435276 3.608053 10.391225 1.545828 13 C 4.666333 3.413802 4.405500 11.811247 1.534891 14 C 3.026506 5.387673 7.027873 10.099274 2.552696 15 C 1.294373 4.905197 6.494149 8.864567 2.558478 16 C 5.506444 4.292006 4.672012 12.901747 2.568706 17 C 5.500308 3.695733 4.729601 12.215321 2.549987 18 C 1.380366 6.003922 7.746060 6.860265 4.438974 19 C 6.836779 5.210044 5.218848 14.201828 3.858688 20 C 6.832772 4.716169 5.267116 13.571424 3.841395 21 C 6.034438 2.196545 1.321286 12.220558 3.606514 22 C 2.310259 6.499723 7.947666 7.763660 4.817699 23 C 7.384755 5.360206 5.474083 14.481930 4.324253 24 C 2.458789 6.709684 8.583396 5.385937 5.545655 25 C 6.394145 1.319677 1.353617 11.693586 4.130880 26 C 3.742618 7.898455 9.660814 4.826412 6.834225 27 C 2.833880 6.489237 8.544439 4.828019 5.596238 28 C 4.876891 8.748252 10.576660 3.505721 7.929542 29 C 4.217165 7.495120 9.563940 3.506777 6.886749 30 C 5.069898 8.570842 10.535158 2.591270 7.955532 31 C 6.469612 9.701394 11.670399 1.157428 9.276441 32 H 3.324953 4.972410 6.095361 10.932454 2.140340 33 H 2.943031 2.741408 4.157407 9.412195 2.159262 34 H 4.036639 3.306757 3.916435 11.069192 2.190085 35 H 2.797770 5.294359 7.174473 9.316000 2.829231 36 H 4.062760 5.511810 6.988085 11.061813 2.770418 37 H 3.260697 6.392107 7.985258 10.147128 3.500217 38 H 3.783971 1.940632 4.073975 9.691635 1.941837 39 H 5.282366 3.550595 4.970836 11.523348 2.715781 40 H 7.563384 6.043111 5.768022 15.035118 4.718909 41 H 7.580672 5.294283 5.856849 13.992284 4.713363 42 H 6.379770 3.225871 2.149358 12.819436 4.014975 43 H 3.352576 7.361437 8.691605 7.730181 5.837368 44 H 7.104027 2.100444 2.149675 11.862928 4.965931 45 H 4.101939 8.321443 9.928219 5.627720 7.128784 46 H 2.453396 5.730585 7.872171 5.646261 4.809227 47 H 5.841970 9.704064 11.456528 3.487292 8.910247 48 H 4.845868 7.616763 9.747506 3.488951 7.208624 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077193 0.000000 15 C 1.508080 2.906744 3.876380 2.488182 0.000000 16 C 3.152118 3.094143 1.391766 3.825864 4.481566 17 C 3.570614 3.639054 1.393805 3.635755 4.923975 18 C 3.676832 4.440488 5.910917 4.280962 2.220089 19 C 4.429688 4.394152 2.446938 4.845305 5.816624 20 C 4.740553 4.799802 2.435483 4.689433 6.171571 21 C 4.906252 2.534603 3.628636 6.128200 5.434302 22 C 3.915983 4.587306 6.197997 4.752704 2.437069 23 C 5.062494 5.077511 2.789383 5.183530 6.521022 24 C 4.943356 5.555380 7.045900 5.336027 3.586067 25 C 5.647307 3.482067 4.227174 6.576377 6.158370 26 C 6.168690 6.700480 8.340283 6.599774 4.727594 27 C 5.221014 5.785681 7.051783 5.389526 4.120837 28 C 7.358864 7.821066 9.440777 7.676094 5.973975 29 C 6.581533 7.050371 8.319531 6.659436 5.504699 30 C 7.539536 7.976994 9.435076 7.705152 6.302077 31 C 8.918547 9.301085 10.737505 9.016300 7.717571 32 H 1.092618 2.820454 2.629919 2.150229 2.108304 33 H 2.801477 1.090914 3.464446 4.148509 2.583270 34 H 2.761980 1.088466 2.830901 4.234242 3.117343 35 H 2.165059 4.180552 3.548275 1.089608 2.745076 36 H 2.173335 4.243958 2.709033 1.091597 3.443627 37 H 2.164289 4.701712 4.017143 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778458 3.760826 39 H 3.764697 3.876368 2.128195 3.649036 4.958602 40 H 5.137197 5.075627 3.422139 5.619735 6.451422 41 H 5.626340 5.709203 3.420811 5.397531 7.033209 42 H 5.096074 2.872842 3.941506 6.406541 5.613175 43 H 4.950037 5.467473 7.200229 5.791718 3.496165 44 H 6.496048 4.465614 5.023392 7.292470 6.999137 45 H 6.352851 6.887106 8.609796 6.898040 4.855232 46 H 4.568571 5.174407 6.202555 4.638827 3.713047 47 H 8.297407 8.728768 10.425955 8.646604 6.869736 48 H 7.043966 7.472254 8.564520 6.993431 6.134778 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633065 6.826974 0.000000 19 C 1.381734 2.781346 7.990106 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758069 4.310700 6.812313 4.515528 4.990874 22 C 6.652831 7.302861 1.365150 8.000028 8.562574 23 C 2.360180 2.382279 8.642883 1.383971 1.382926 24 C 7.907558 7.806806 1.474515 9.258157 9.173348 25 C 4.882511 4.336140 7.258647 5.549837 5.060479 26 C 9.118971 9.163331 2.508883 10.482212 10.525466 27 C 8.100510 7.582979 2.482650 9.404695 8.955338 28 C 10.311682 10.155806 3.777638 11.668604 11.532142 29 C 9.419456 8.749948 3.760813 10.707179 10.112918 30 C 10.450111 9.974540 4.269021 11.774568 11.348914 31 C 11.799238 11.195628 5.702845 13.109811 12.561110 32 H 2.730342 3.847401 4.308751 3.954221 4.807956 33 H 4.129572 4.489626 3.619965 5.458294 5.741313 34 H 2.886438 4.124122 4.769282 4.158717 5.113075 35 H 4.558230 3.852401 4.094875 5.580381 5.004137 36 H 3.371885 3.011339 5.346888 4.154552 3.853844 37 H 4.539825 4.635411 4.297718 5.500924 5.579132 38 H 4.019240 2.902833 4.940678 5.075033 4.221752 39 H 3.346577 1.082517 6.628933 3.863807 2.145902 40 H 2.150235 3.863638 8.634780 1.082349 3.406734 41 H 3.833451 2.163846 8.932692 3.394930 1.083091 42 H 3.696355 4.807704 7.076399 4.381790 5.368611 43 H 7.572337 8.342217 2.208862 8.907808 9.588272 44 H 5.767001 4.884361 7.970793 6.329743 5.514286 45 H 9.243722 9.554874 2.738305 10.607387 10.889558 46 H 7.335703 6.621410 2.669118 8.596834 7.983892 47 H 11.243929 11.186311 4.651801 12.608708 12.560754 48 H 9.755780 8.829170 4.627757 10.990593 10.160959 21 22 23 24 25 21 C 0.000000 22 C 6.877796 0.000000 23 C 5.057544 8.841450 0.000000 24 C 7.794983 2.536578 9.798869 0.000000 25 C 2.090439 7.684986 5.602169 7.940367 0.000000 26 C 8.856991 3.024693 11.097466 1.399334 9.079414 27 C 7.922973 3.767709 9.755943 1.398602 7.709036 28 C 9.882714 4.405923 12.201027 2.419729 9.891839 29 C 9.052243 4.948744 10.989683 2.419708 8.645965 30 C 9.974106 5.208877 12.155775 2.794668 9.697473 31 C 11.198756 6.619081 13.430807 4.228510 10.770678 32 H 4.946467 4.216075 4.823771 5.691125 6.037477 33 H 3.196442 3.838670 6.118601 4.634783 3.873735 34 H 2.646111 4.602979 5.098844 6.028143 4.138328 35 H 6.405432 4.860641 5.737938 4.898919 6.527631 36 H 6.158854 5.777568 4.330550 6.398314 6.582417 37 H 7.007852 4.626087 5.936656 5.362713 7.594299 38 H 3.697732 5.684338 5.121584 5.621489 3.161267 39 H 4.699149 7.294509 3.367809 7.439049 4.285021 40 H 5.021371 8.493844 2.159851 9.967302 6.293847 41 H 5.777343 9.439224 2.140006 9.853109 5.529346 42 H 1.080589 6.935182 5.160575 8.175343 3.149344 43 H 7.616470 1.079278 9.812371 2.940955 8.493877 44 H 3.134861 8.510259 6.188782 8.512337 1.080665 45 H 9.031804 2.728233 11.339623 2.159880 9.482146 46 H 7.297872 4.030398 8.850731 2.142379 6.971383 47 H 10.747622 5.066259 13.191198 3.402145 10.818962 48 H 9.358000 5.889140 11.141986 3.402306 8.719167 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806909 6.140777 8.073326 7.518204 8.387591 33 H 5.729831 4.912722 6.821082 6.148470 7.004329 34 H 7.064834 6.465940 8.276930 7.770631 8.591771 35 H 6.222883 4.700712 7.165014 5.885022 7.023168 36 H 7.680243 6.374531 8.740146 7.612938 8.713950 37 H 6.504178 5.571595 7.605267 6.821126 7.746585 38 H 6.953966 5.251556 7.800868 6.323511 7.529374 39 H 8.825421 7.036155 9.710160 8.110585 9.395173 40 H 11.131891 10.222937 12.367284 11.552781 12.563541 41 H 11.230157 9.506856 12.165136 10.587595 11.875876 42 H 9.166792 8.467348 10.273063 9.652323 10.497067 43 H 2.914282 4.308205 4.247703 5.307137 5.285078 44 H 9.651536 8.130562 10.352790 8.945702 10.031799 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792683 0.000000 33 H 8.323084 3.266359 0.000000 34 H 9.955457 2.609236 1.777474 0.000000 35 H 8.269949 3.056907 4.252504 4.737693 0.000000 36 H 9.998100 2.499118 4.718430 4.534223 1.773728 37 H 9.061775 2.475841 4.855544 4.874939 1.772307 38 H 8.696795 4.038325 2.602119 3.469907 3.476144 39 H 10.547032 4.309733 4.531628 4.586279 3.548039 40 H 13.925702 4.478119 6.132917 4.635865 6.449541 41 H 13.025600 5.787440 6.596933 6.114252 5.567996 42 H 11.768270 4.909000 3.577181 2.545420 6.839457 43 H 6.624431 5.149969 4.681314 5.387642 5.914993 44 H 11.007303 6.968967 4.770271 5.190431 7.125861 45 H 4.580117 6.836569 5.939333 7.089073 6.680843 46 H 4.595369 5.573763 4.417303 5.955254 3.853116 47 H 2.673005 8.950176 7.712392 9.118737 8.180622 48 H 2.673250 8.046650 6.631958 8.289591 6.106233 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979975 4.813312 0.000000 39 H 3.160108 4.704808 2.417813 0.000000 40 H 4.958581 6.145957 6.051969 4.946065 0.000000 41 H 4.520976 6.285802 4.772439 2.497970 4.292602 42 H 6.427904 7.183833 4.527285 5.369708 4.667896 43 H 6.811900 5.585122 6.679975 8.355046 9.333336 44 H 7.265421 8.341872 3.684973 4.668811 7.108445 45 H 7.984148 6.705907 7.484045 9.328862 11.167663 46 H 5.550919 4.969969 4.332630 6.017804 9.468346 47 H 9.722246 8.513565 8.833296 10.767375 13.269058 48 H 7.862436 7.240258 6.401389 8.083119 11.894720 41 42 43 44 45 41 H 0.000000 42 H 6.243811 0.000000 43 H 10.483840 7.600769 0.000000 44 H 5.794003 4.164927 9.321543 0.000000 45 H 11.664734 9.218027 2.254589 10.136838 0.000000 46 H 8.489376 7.909545 4.778129 7.366739 4.288358 47 H 13.215235 11.089533 4.697713 11.287655 2.452658 48 H 10.532399 10.049706 6.327498 8.898140 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747196 0.0627363 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4847081977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2292. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3542 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 625. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3376 2824. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000632 -0.000002728 -0.000001914 2 9 0.000000406 -0.000002025 -0.000000320 3 9 -0.000000275 0.000001178 0.000000310 4 8 -0.000000287 0.000001319 0.000000555 5 7 -0.000000146 -0.000000818 0.000002796 6 7 0.000000181 -0.000000248 -0.000001378 7 7 -0.000000059 0.000000386 0.000003319 8 7 -0.000000022 -0.000000993 0.000004869 9 7 -0.000000489 0.000002029 -0.000000494 10 6 -0.000000054 0.000000024 0.000000155 11 6 0.000000025 -0.000000261 -0.000001472 12 6 0.000000196 -0.000001187 0.000001192 13 6 -0.000000129 0.000000355 0.000000267 14 6 -0.000000080 0.000000948 -0.000002446 15 6 0.000000172 -0.000000921 -0.000001425 16 6 0.000000123 -0.000000644 -0.000000264 17 6 -0.000000251 0.000001729 0.000000642 18 6 0.000000207 -0.000001038 -0.000001448 19 6 0.000000121 -0.000000442 -0.000000021 20 6 -0.000000432 0.000002017 0.000000523 21 6 0.000000251 -0.000001605 0.000003548 22 6 0.000000516 -0.000002444 -0.000001774 23 6 -0.000000143 0.000000901 0.000000369 24 6 0.000000158 -0.000000394 -0.000001297 25 6 -0.000000274 0.000000286 0.000004569 26 6 0.000000232 -0.000001140 -0.000001599 27 6 -0.000000206 0.000000976 -0.000000752 28 6 0.000000120 -0.000000538 -0.000001298 29 6 -0.000000347 0.000001640 -0.000000691 30 6 -0.000000227 0.000000854 -0.000000848 31 6 0.000000093 0.000001670 -0.000000907 32 1 0.000000304 -0.000001195 -0.000001742 33 1 0.000000192 -0.000001232 0.000001283 34 1 0.000000371 -0.000002152 0.000000890 35 1 -0.000000256 0.000001778 -0.000002132 36 1 -0.000000144 0.000001357 -0.000002420 37 1 0.000000032 0.000000599 -0.000003552 38 1 -0.000000287 0.000001376 0.000001584 39 1 -0.000000510 0.000002573 0.000000698 40 1 0.000000252 -0.000001303 -0.000000260 41 1 -0.000000610 0.000003080 0.000000772 42 1 0.000000368 -0.000002592 0.000003173 43 1 0.000000672 -0.000003292 -0.000002011 44 1 -0.000000400 0.000001097 0.000005415 45 1 0.000000480 -0.000002201 -0.000001972 46 1 -0.000000279 0.000001567 -0.000000592 47 1 0.000000286 -0.000001071 -0.000001635 48 1 -0.000000481 0.000002722 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005415 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000046 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -7.37D-11 DEPred=-2.51D-11 R= 2.94D+00 Trust test= 2.94D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-4.25687761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57666 0.42334 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 0.00000 -0.00000 0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 -0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 -0.00000 0.00000 -0.00000 3.14047 D116 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 -0.00000 -0.00000 0.00175 D122 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.682853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747301 -1.743801 2.565062 2 9 0 -3.543920 -1.092413 1.743295 3 9 0 -7.012254 -1.094053 -1.394682 4 8 0 -0.864936 0.257863 -1.278688 5 7 0 -2.114363 2.041048 0.697305 6 7 0 1.541062 -1.028283 0.241953 7 7 0 -1.823965 2.732794 -0.429169 8 7 0 -3.466261 3.759410 0.714528 9 7 0 8.629833 0.991722 -1.645835 10 6 0 -1.554007 -0.222491 -0.148049 11 6 0 -0.891249 -1.574416 0.258620 12 6 0 -1.417121 0.803480 1.000094 13 6 0 -3.033841 -0.459019 -0.479767 14 6 0 -0.807055 -2.534068 -0.932226 15 6 0 0.474442 -1.399986 0.874061 16 6 0 -3.958614 -0.880218 0.471232 17 6 0 -3.520145 -0.263872 -1.771324 18 6 0 2.646804 -0.984801 1.067091 19 6 0 -5.295196 -1.101259 0.199427 20 6 0 -4.854824 -0.472588 -2.096991 21 6 0 -3.096017 2.667807 1.360376 22 6 0 2.403127 -1.339544 2.362627 23 6 0 -5.719281 -0.887643 -1.100533 24 6 0 3.942764 -0.568976 0.499840 25 6 0 -2.662335 3.750483 -0.374463 26 6 0 5.123732 -0.629032 1.248067 27 6 0 4.000792 -0.101327 -0.816984 28 6 0 6.329851 -0.228266 0.701885 29 6 0 5.202506 0.301080 -1.373936 30 6 0 6.374321 0.240199 -0.615030 31 6 0 7.622268 0.655897 -1.185757 32 1 0 -1.536900 -2.014342 1.022435 33 1 0 -0.359620 1.030091 1.143033 34 1 0 -1.830314 0.414684 1.929000 35 1 0 -0.148683 -2.126398 -1.698775 36 1 0 -1.794580 -2.698501 -1.367360 37 1 0 -0.410349 -3.498479 -0.607905 38 1 0 -1.055022 1.212146 -1.357826 39 1 0 -2.820804 0.053069 -2.534419 40 1 0 -5.976131 -1.427390 0.974956 41 1 0 -5.224454 -0.319154 -3.103429 42 1 0 -3.498501 2.302257 2.294213 43 1 0 3.089270 -1.380386 3.194721 44 1 0 -2.688832 4.508232 -1.144497 45 1 0 5.108255 -0.998430 2.266839 46 1 0 3.087416 -0.056941 -1.396469 47 1 0 7.239420 -0.279164 1.288924 48 1 0 5.238010 0.663794 -2.394689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417487 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623893 4.258238 6.295288 0.000000 5 N 5.099286 3.599487 6.180178 2.940301 0.000000 6 N 2.557119 5.302375 8.708737 3.123355 4.794817 7 N 5.967976 4.723353 6.518843 2.786881 1.353436 8 N 7.173835 4.960301 6.370160 4.795898 2.186479 9 N 9.346071 12.807423 15.782535 9.530162 11.046680 10 C 3.869286 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077865 6.358526 2.391914 3.841879 12 C 3.690865 2.944492 6.375037 2.407375 1.452379 13 C 5.021821 2.367145 4.131357 2.419989 2.912263 14 C 3.907885 4.089891 6.386861 2.813941 5.029524 15 C 1.747039 4.122791 7.828883 3.029311 4.309742 16 C 5.222599 1.354674 3.584979 3.732063 3.462104 17 C 6.261432 3.611038 3.609139 2.750461 3.658280 18 C 2.535371 6.228475 9.968434 4.402183 5.653426 19 C 6.520803 2.334647 2.342973 4.864077 4.498853 20 C 7.398279 4.104930 2.352436 4.137921 4.651515 21 C 5.973663 3.806113 6.089240 4.213100 1.340199 22 C 1.716439 5.984314 10.140367 5.146952 5.882977 23 C 7.482399 3.586292 1.341979 4.990851 4.980451 24 C 3.982001 7.607273 11.130019 5.192379 6.598485 25 C 7.103068 5.358707 6.590309 4.030714 2.090724 26 C 4.704288 8.694146 12.429100 6.560123 7.734513 27 C 4.972038 8.028696 11.072779 4.900765 6.654169 28 C 6.077263 9.966074 13.533549 7.478231 8.743830 29 C 6.288568 9.389298 12.294193 6.068343 7.800904 30 C 6.761109 10.281491 13.475477 7.269635 8.776277 31 C 8.190992 11.675602 14.740257 8.497040 10.013319 32 H 2.769561 2.323300 6.055484 3.302971 4.109180 33 H 3.307857 3.873643 7.430311 2.591604 2.073604 34 H 3.421656 2.289601 6.338427 3.353478 2.059810 35 H 4.373725 4.944148 6.947432 2.524716 5.193525 36 H 4.778761 3.913552 5.458857 3.100353 5.179617 37 H 3.806149 4.597452 7.070037 3.842747 5.940842 38 H 5.232117 4.595929 6.388155 0.976243 2.456186 39 H 6.478026 4.487078 4.492565 2.333286 3.859425 40 H 6.916148 2.572587 2.607653 5.834665 5.198115 41 H 8.356032 5.187761 2.591623 4.761095 5.448743 42 H 5.871182 3.439383 6.122853 4.886802 2.129362 43 H 2.452214 6.796232 11.098891 6.191202 6.709776 44 H 8.040880 6.359068 7.080972 4.627120 3.131971 45 H 4.434233 8.668509 12.661856 7.058898 7.991751 46 H 4.900547 7.409787 10.152780 3.966618 5.986983 47 H 6.776525 10.823505 14.525013 8.518310 9.655396 48 H 7.110704 9.865570 12.416078 6.217409 8.094112 6 7 8 9 10 6 N 0.000000 7 N 5.091121 0.000000 8 N 6.943962 2.249249 0.000000 9 N 7.608866 10.667404 12.631188 0.000000 10 C 3.221933 2.980875 4.500699 10.364761 0.000000 11 C 2.492925 4.460389 5.940390 10.043058 1.559592 12 C 3.561036 2.435276 3.608053 10.391230 1.545828 13 C 4.666334 3.413800 4.405505 11.811251 1.534891 14 C 3.026505 5.387672 7.027876 10.099272 2.552696 15 C 1.294373 4.905197 6.494148 8.864567 2.558478 16 C 5.506444 4.292005 4.672018 12.901749 2.568706 17 C 5.500311 3.695729 4.729605 12.215328 2.549987 18 C 1.380366 6.003923 7.746057 6.860266 4.438975 19 C 6.836780 5.210043 5.218855 14.201831 3.858688 20 C 6.832775 4.716166 5.267121 13.571431 3.841395 21 C 6.034439 2.196545 1.321286 12.220562 3.606517 22 C 2.310259 6.499721 7.947659 7.763661 4.817698 23 C 7.384757 5.360204 5.474089 14.481936 4.324253 24 C 2.458789 6.709688 8.583395 5.385937 5.545656 25 C 6.394147 1.319677 1.353617 11.693597 4.130881 26 C 3.742619 7.898449 9.660801 4.826412 6.834224 27 C 2.833879 6.489256 8.544454 4.828019 5.596244 28 C 4.876891 8.748250 10.576650 3.505721 7.929542 29 C 4.217165 7.495139 9.563956 3.506777 6.886755 30 C 5.069898 8.570850 10.535161 2.591270 7.955535 31 C 6.469612 9.701404 11.670405 1.157428 9.276444 32 H 3.324953 4.972410 6.095363 10.932454 2.140340 33 H 2.943032 2.741409 4.157406 9.412200 2.159263 34 H 4.036639 3.306757 3.916435 11.069196 2.190085 35 H 2.797770 5.294357 7.174475 9.315999 2.829231 36 H 4.062760 5.511808 6.988089 11.061812 2.770419 37 H 3.260694 6.392106 7.985260 10.147123 3.500217 38 H 3.783975 1.940631 4.073976 9.691644 1.941837 39 H 5.282370 3.550590 4.970838 11.523357 2.715782 40 H 7.563383 6.043110 5.768030 15.035120 4.718909 41 H 7.580676 5.294278 5.856853 13.992292 4.713363 42 H 6.379770 3.225871 2.149358 12.819437 4.014978 43 H 3.352576 7.361434 8.691596 7.730182 5.837367 44 H 7.104030 2.100444 2.149675 11.862940 4.965931 45 H 4.101941 8.321428 9.928194 5.627720 7.128779 46 H 2.453394 5.730616 7.872200 5.646261 4.809238 47 H 5.841970 9.704055 11.456510 3.487292 8.910245 48 H 4.845868 7.616792 9.747533 3.488952 7.208633 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529362 0.000000 14 C 1.531709 3.904518 3.077194 0.000000 15 C 1.508080 2.906743 3.876380 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825864 4.481564 17 C 3.570615 3.639053 1.393805 3.635757 4.923976 18 C 3.676832 4.440487 5.910918 4.280963 2.220089 19 C 4.429688 4.394152 2.446938 4.845306 5.816623 20 C 4.740554 4.799801 2.435483 4.689436 6.171572 21 C 4.906253 2.534603 3.628640 6.128203 5.434301 22 C 3.915983 4.587302 6.197995 4.752705 2.437069 23 C 5.062494 5.077511 2.789383 5.183533 6.521022 24 C 4.943357 5.555381 7.045902 5.336026 3.586067 25 C 5.647308 3.482067 4.227175 6.576377 6.158369 26 C 6.168691 6.700473 8.340282 6.599778 4.727594 27 C 5.221014 5.785692 7.051789 5.389518 4.120837 28 C 7.358865 7.821061 9.440777 7.676097 5.973976 29 C 6.581533 7.050382 8.319537 6.659429 5.504699 30 C 7.539536 7.976997 9.435079 7.705150 6.302077 31 C 8.918547 9.301090 10.737509 9.016298 7.717572 32 H 1.092618 2.820455 2.629918 2.150229 2.108304 33 H 2.801477 1.090914 3.464446 4.148509 2.583269 34 H 2.761980 1.088466 2.830900 4.234242 3.117342 35 H 2.165059 4.180551 3.548277 1.089608 2.745076 36 H 2.173335 4.243958 2.709035 1.091597 3.443628 37 H 2.164289 4.701712 4.017144 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778457 3.760827 39 H 3.764699 3.876367 2.128195 3.649039 4.958604 40 H 5.137196 5.075626 3.422139 5.619735 6.451420 41 H 5.626341 5.709202 3.420811 5.397534 7.033210 42 H 5.096076 2.872842 3.941512 6.406545 5.613173 43 H 4.950037 5.467469 7.200226 5.791720 3.496165 44 H 6.496048 4.465614 5.023393 7.292470 6.999137 45 H 6.352854 6.887093 8.609793 6.898049 4.855234 46 H 4.568569 5.174427 6.202564 4.638813 3.713046 47 H 8.297408 8.728760 10.425954 8.646610 6.869737 48 H 7.043965 7.472271 8.564529 6.993420 6.134778 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633064 6.826976 0.000000 19 C 1.381734 2.781346 7.990105 0.000000 20 C 2.750477 1.389601 8.157709 2.421299 0.000000 21 C 3.758075 4.310704 6.812310 4.515534 4.990879 22 C 6.652827 7.302860 1.365150 8.000025 8.562573 23 C 2.360180 2.382279 8.642883 1.383971 1.382926 24 C 7.907557 7.806810 1.474515 9.258158 9.173352 25 C 4.882513 4.336139 7.258647 5.549839 5.060479 26 C 9.118968 9.163333 2.508883 10.482209 10.525468 27 C 8.100514 7.582986 2.482650 9.404699 8.955345 28 C 10.311680 10.155808 3.777638 11.668603 11.532145 29 C 9.419460 8.749956 3.760813 10.707184 10.112926 30 C 10.450113 9.974546 4.269021 11.774570 11.348920 31 C 11.799241 11.195634 5.702846 13.109813 12.561117 32 H 2.730340 3.847401 4.308751 3.954219 4.807956 33 H 4.129571 4.489625 3.619964 5.458293 5.741312 34 H 2.886437 4.124120 4.769280 4.158716 5.113074 35 H 4.558231 3.852404 4.094876 5.580383 5.004141 36 H 3.371887 3.011342 5.346888 4.154554 3.853848 37 H 4.539825 4.635413 4.297717 5.500925 5.579135 38 H 4.019240 2.902833 4.940680 5.075033 4.221752 39 H 3.346577 1.082517 6.628936 3.863807 2.145902 40 H 2.150235 3.863638 8.634778 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696364 4.807710 7.076394 4.381799 5.368617 43 H 7.572333 8.342216 2.208862 8.907804 9.588271 44 H 5.767003 4.884359 7.970793 6.329744 5.514285 45 H 9.243716 9.554874 2.738306 10.607382 10.889557 46 H 7.335710 6.621420 2.669118 8.596841 7.983901 47 H 11.243925 11.186313 4.651801 12.608706 12.560756 48 H 9.755786 8.829180 4.627757 10.990600 10.160969 21 22 23 24 25 21 C 0.000000 22 C 6.877788 0.000000 23 C 5.057550 8.841448 0.000000 24 C 7.794981 2.536578 9.798870 0.000000 25 C 2.090439 7.684982 5.602170 7.940369 0.000000 26 C 8.856977 3.024692 11.097466 1.399334 9.079405 27 C 7.922986 3.767710 9.755948 1.398602 7.709055 28 C 9.882704 4.405923 12.201028 2.419729 9.891833 29 C 9.052257 4.948744 10.989689 2.419708 8.645985 30 C 9.974108 5.208878 12.155779 2.794668 9.697480 31 C 11.198759 6.619081 13.430812 4.228510 10.770687 32 H 4.946470 4.216074 4.823770 5.691125 6.037477 33 H 3.196440 3.838665 6.118600 4.634783 3.873735 34 H 2.646111 4.602974 5.098843 6.028143 4.138328 35 H 6.405434 4.860643 5.737941 4.898919 6.527631 36 H 6.158859 5.777569 4.330553 6.398314 6.582419 37 H 7.007854 4.626089 5.936658 5.362712 7.594299 38 H 3.697734 5.684337 5.121584 5.621493 3.161267 39 H 4.699151 7.294511 3.367809 7.439054 4.285019 40 H 5.021378 8.493840 2.159851 9.967301 6.293850 41 H 5.777346 9.439224 2.140006 9.853113 5.529345 42 H 1.080589 6.935172 5.160584 8.175340 3.149344 43 H 7.616460 1.079278 9.812368 2.940955 8.493871 44 H 3.134861 8.510255 6.188782 8.512341 1.080665 45 H 9.031780 2.728232 11.339621 2.159881 9.482126 46 H 7.297897 4.030399 8.850738 2.142379 6.971414 47 H 10.747605 5.066258 13.191198 3.402145 10.818949 48 H 9.358023 5.889141 11.141994 3.402306 8.719197 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806910 6.140776 8.073326 7.518203 8.387590 33 H 5.729823 4.912735 6.821077 6.148482 7.004332 34 H 7.064826 6.465949 8.276925 7.770640 8.591774 35 H 6.222889 4.700704 7.165018 5.885015 7.023167 36 H 7.680247 6.374525 8.740149 7.612932 8.713949 37 H 6.504184 5.571582 7.605270 6.821114 7.746581 38 H 6.953964 5.251569 7.800868 6.323524 7.529380 39 H 8.825425 7.036164 9.710165 8.110594 9.395180 40 H 11.131888 10.222940 12.367282 11.552785 12.563542 41 H 11.230160 9.506863 12.165140 10.587603 11.875883 42 H 9.166776 8.467359 10.273050 9.652334 10.497066 43 H 2.914281 4.308206 4.247702 5.307139 5.285079 44 H 9.651528 8.130582 10.352785 8.945724 10.031808 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792683 0.000000 33 H 8.323089 3.266360 0.000000 34 H 9.955460 2.609237 1.777474 0.000000 35 H 8.269948 3.056907 4.252503 4.737692 0.000000 36 H 9.998099 2.499118 4.718430 4.534224 1.773728 37 H 9.061770 2.475841 4.855543 4.874939 1.772307 38 H 8.696803 4.038325 2.602120 3.469907 3.476143 39 H 10.547040 4.309734 4.531628 4.586278 3.548043 40 H 13.925703 4.478117 6.132916 4.635864 6.449542 41 H 13.025607 5.787440 6.596932 6.114250 5.568001 42 H 11.768270 4.909004 3.577178 2.545420 6.839460 43 H 6.624432 5.149969 4.681309 5.387636 5.914995 44 H 11.007314 6.968967 4.770271 5.190431 7.125860 45 H 4.580117 6.836571 5.939317 7.089059 6.680853 46 H 4.595369 5.573761 4.417325 5.955270 3.853100 47 H 2.673005 8.950177 7.712382 9.118728 8.180629 48 H 2.673250 8.046649 6.631976 8.289605 6.106221 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979974 4.813312 0.000000 39 H 3.160111 4.704811 2.417812 0.000000 40 H 4.958583 6.145957 6.051970 4.946065 0.000000 41 H 4.520980 6.285806 4.772439 2.497970 4.292602 42 H 6.427911 7.183836 4.527286 5.369712 4.667906 43 H 6.811901 5.585124 6.679975 8.355047 9.333330 44 H 7.265421 8.341872 3.684973 4.668808 7.108447 45 H 7.984157 6.705921 7.484038 9.328864 11.167657 46 H 5.550907 4.969947 4.332652 6.017815 9.468351 47 H 9.722252 8.513573 8.833293 10.767379 13.269054 48 H 7.862426 7.240240 6.401408 8.083130 11.894726 41 42 43 44 45 41 H 0.000000 42 H 6.243817 0.000000 43 H 10.483840 7.600756 0.000000 44 H 5.794001 4.164927 9.321539 0.000000 45 H 11.664736 9.218000 2.254585 10.136819 0.000000 46 H 8.489385 7.909567 4.778130 7.366772 4.288358 47 H 13.215238 11.089513 4.697712 11.287643 2.452658 48 H 10.532409 10.049726 6.327500 8.898174 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747197 0.0627363 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4845727626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2487 1008. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2547 2083. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002702 -0.000001968 2 9 0.000000364 -0.000002016 -0.000000397 3 9 -0.000000199 0.000001184 0.000000342 4 8 -0.000000302 0.000001276 0.000000515 5 7 0.000000146 -0.000000887 0.000002663 6 7 0.000000126 -0.000000215 -0.000001273 7 7 -0.000000264 0.000000336 0.000003398 8 7 -0.000000022 -0.000000816 0.000004695 9 7 -0.000000321 0.000002101 -0.000000589 10 6 0.000000039 0.000000111 0.000000222 11 6 0.000000178 -0.000000364 -0.000001377 12 6 0.000000145 -0.000001059 0.000001234 13 6 -0.000000022 0.000000394 0.000000092 14 6 -0.000000071 0.000000931 -0.000002462 15 6 0.000000202 -0.000000958 -0.000001426 16 6 0.000000096 -0.000000730 0.000000135 17 6 -0.000000382 0.000001722 0.000000447 18 6 0.000000218 -0.000001044 -0.000001551 19 6 0.000000083 -0.000000448 -0.000000002 20 6 -0.000000398 0.000002005 0.000000588 21 6 0.000000202 -0.000001658 0.000003516 22 6 0.000000551 -0.000002443 -0.000001815 23 6 -0.000000203 0.000000947 0.000000157 24 6 0.000000125 -0.000000390 -0.000001309 25 6 -0.000000230 0.000000272 0.000004681 26 6 0.000000284 -0.000001162 -0.000001615 27 6 -0.000000142 0.000001031 -0.000000789 28 6 0.000000154 -0.000000534 -0.000001415 29 6 -0.000000279 0.000001668 -0.000000582 30 6 -0.000000122 0.000000906 -0.000000949 31 6 -0.000000368 0.000001506 -0.000000651 32 1 0.000000286 -0.000001177 -0.000001752 33 1 0.000000179 -0.000001269 0.000001263 34 1 0.000000368 -0.000002151 0.000000890 35 1 -0.000000249 0.000001786 -0.000002144 36 1 -0.000000174 0.000001364 -0.000002432 37 1 0.000000013 0.000000616 -0.000003547 38 1 -0.000000318 0.000001380 0.000001607 39 1 -0.000000493 0.000002562 0.000000720 40 1 0.000000240 -0.000001301 -0.000000239 41 1 -0.000000596 0.000003068 0.000000809 42 1 0.000000337 -0.000002616 0.000003289 43 1 0.000000705 -0.000003302 -0.000001975 44 1 -0.000000406 0.000001084 0.000005430 45 1 0.000000493 -0.000002261 -0.000001991 46 1 -0.000000271 0.000001614 -0.000000565 47 1 0.000000270 -0.000001126 -0.000001656 48 1 -0.000000502 0.000002765 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005430 RMS 0.000001479 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 0.000000042 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -2.59D-11 DEPred=-9.68D-12 R= 2.68D+00 Trust test= 2.68D+00 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-4.57804870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46869 0.53131 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 0.00000 2.94720 R17 2.92119 -0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R29 2.61110 0.00000 -0.00000 0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 -0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 -0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 -0.00000 0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 0.00000 0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 0.00000 0.00000 2.64075 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0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13980 0.00000 0.00000 -0.00000 -0.00000 -3.13980 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D83 3.13258 -0.00000 0.00000 0.00000 0.00000 3.13258 D84 -0.00782 -0.00000 0.00000 0.00000 0.00000 -0.00782 D85 0.00187 -0.00000 -0.00000 -0.00000 -0.00000 0.00187 D86 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D87 3.13832 -0.00000 -0.00000 0.00000 -0.00000 3.13832 D88 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D89 -3.03104 0.00000 0.00001 0.00000 0.00001 -3.03103 D90 0.11126 0.00000 0.00001 0.00000 0.00001 0.11127 D91 0.11589 0.00000 0.00001 0.00000 0.00001 0.11590 D92 -3.02499 0.00000 0.00001 0.00000 0.00001 -3.02498 D93 -3.14149 -0.00000 -0.00000 0.00000 0.00000 -3.14149 D94 0.00160 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D95 -0.00007 -0.00000 -0.00000 0.00000 -0.00000 -0.00007 D96 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D97 3.14100 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D98 -0.00211 -0.00000 -0.00000 0.00000 0.00000 -0.00211 D99 -0.00176 -0.00000 0.00000 -0.00000 0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 0.00000 0.00000 3.13832 D101 -3.13575 0.00000 0.00000 -0.00000 0.00000 -3.13575 D102 0.01325 0.00000 0.00000 -0.00000 0.00000 0.01325 D103 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D104 -3.12905 0.00000 0.00000 -0.00000 0.00000 -3.12905 D105 3.13684 -0.00000 -0.00000 0.00000 -0.00000 3.13684 D106 -0.00299 0.00000 -0.00000 0.00000 -0.00000 -0.00299 D107 -0.00406 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D108 3.13929 0.00000 -0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13151 0.00000 -0.00000 -0.00000 -0.00000 3.13150 D112 -0.00646 -0.00000 -0.00000 -0.00000 -0.00000 -0.00646 D113 0.00066 0.00000 0.00000 -0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 -0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 3.13728 -0.00000 -0.00000 0.00000 -0.00000 3.13728 D120 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00175 -0.00000 0.00000 -0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.900773D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743799 2.565065 2 9 0 -3.543922 -1.092410 1.743296 3 9 0 -7.012252 -1.094054 -1.394685 4 8 0 -0.864935 0.257863 -1.278686 5 7 0 -2.114364 2.041049 0.697305 6 7 0 1.541062 -1.028283 0.241955 7 7 0 -1.823963 2.732796 -0.429169 8 7 0 -3.466266 3.759408 0.714522 9 7 0 8.629832 0.991723 -1.645837 10 6 0 -1.554007 -0.222490 -0.148047 11 6 0 -0.891249 -1.574415 0.258623 12 6 0 -1.417121 0.803481 1.000095 13 6 0 -3.033840 -0.459019 -0.479766 14 6 0 -0.807055 -2.534068 -0.932221 15 6 0 0.474442 -1.399985 0.874064 16 6 0 -3.958615 -0.880217 0.471232 17 6 0 -3.520143 -0.263873 -1.771324 18 6 0 2.646805 -0.984801 1.067092 19 6 0 -5.295197 -1.101258 0.199426 20 6 0 -4.854822 -0.472590 -2.096992 21 6 0 -3.096023 2.667805 1.360371 22 6 0 2.403129 -1.339544 2.362628 23 6 0 -5.719280 -0.887643 -1.100535 24 6 0 3.942764 -0.568977 0.499840 25 6 0 -2.662335 3.750483 -0.374466 26 6 0 5.123735 -0.629043 1.248062 27 6 0 4.000790 -0.101317 -0.816980 28 6 0 6.329853 -0.228276 0.701880 29 6 0 5.202504 0.301090 -1.373933 30 6 0 6.374321 0.240199 -0.615031 31 6 0 7.622267 0.655897 -1.185759 32 1 0 -1.536900 -2.014340 1.022439 33 1 0 -0.359620 1.030093 1.143034 34 1 0 -1.830315 0.414686 1.929002 35 1 0 -0.148684 -2.126399 -1.698771 36 1 0 -1.794580 -2.698502 -1.367355 37 1 0 -0.410349 -3.498479 -0.607900 38 1 0 -1.055020 1.212146 -1.357825 39 1 0 -2.820801 0.053067 -2.534418 40 1 0 -5.976132 -1.427388 0.974955 41 1 0 -5.224450 -0.319157 -3.103431 42 1 0 -3.498509 2.302255 2.294206 43 1 0 3.089272 -1.380384 3.194722 44 1 0 -2.688830 4.508231 -1.144500 45 1 0 5.108259 -0.998449 2.266831 46 1 0 3.087412 -0.056924 -1.396462 47 1 0 7.239424 -0.279182 1.288916 48 1 0 5.238005 0.663812 -2.394684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417490 0.000000 3 F 8.735702 4.677205 0.000000 4 O 4.623892 4.258238 6.295288 0.000000 5 N 5.099288 3.599487 6.180178 2.940301 0.000000 6 N 2.557119 5.302377 8.708737 3.123353 4.794818 7 N 5.967976 4.723353 6.518845 2.786882 1.353436 8 N 7.173838 4.960297 6.370154 4.795896 2.186479 9 N 9.346071 12.807425 15.782533 9.530160 11.046681 10 C 3.869287 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690867 2.944492 6.375037 2.407375 1.452379 13 C 5.021822 2.367145 4.131357 2.419988 2.912263 14 C 3.907885 4.089891 6.386860 2.813942 5.029524 15 C 1.747039 4.122793 7.828883 3.029311 4.309742 16 C 5.222602 1.354674 3.584979 3.732063 3.462104 17 C 6.261433 3.611038 3.609139 2.750460 3.658280 18 C 2.535371 6.228478 9.968434 4.402182 5.653427 19 C 6.520806 2.334647 2.342973 4.864077 4.498853 20 C 7.398280 4.104930 2.352436 4.137920 4.651515 21 C 5.973666 3.806109 6.089234 4.213099 1.340199 22 C 1.716439 5.984318 10.140368 5.146952 5.882980 23 C 7.482401 3.586292 1.341979 4.990851 4.980451 24 C 3.982001 7.607275 11.130019 5.192378 6.598487 25 C 7.103070 5.358706 6.590308 4.030714 2.090724 26 C 4.704288 8.694150 12.429100 6.560123 7.734520 27 C 4.972037 8.028696 11.072776 4.900761 6.654164 28 C 6.077263 9.966078 13.533548 7.478231 8.743835 29 C 6.288568 9.389298 12.294190 6.068340 7.800900 30 C 6.761108 10.281493 13.475475 7.269633 8.776278 31 C 8.190992 11.675604 14.740255 8.497038 10.013319 32 H 2.769562 2.323301 6.055485 3.302971 4.109180 33 H 3.307858 3.873643 7.430312 2.591604 2.073604 34 H 3.421658 2.289602 6.338428 3.353478 2.059810 35 H 4.373725 4.944148 6.947429 2.524716 5.193525 36 H 4.778761 3.913551 5.458855 3.100354 5.179617 37 H 3.806148 4.597452 7.070036 3.842747 5.940842 38 H 5.232116 4.595929 6.388155 0.976243 2.456186 39 H 6.478026 4.487078 4.492565 2.333285 3.859425 40 H 6.916151 2.572587 2.607653 5.834664 5.198115 41 H 8.356033 5.187761 2.591623 4.761095 5.448743 42 H 5.871187 3.439377 6.122844 4.886800 2.129362 43 H 2.452214 6.796236 11.098893 6.191202 6.709778 44 H 8.040881 6.359067 7.080972 4.627119 3.131971 45 H 4.434233 8.668515 12.661857 7.058899 7.991761 46 H 4.900546 7.409785 10.152776 3.966612 5.986972 47 H 6.776525 10.823509 14.525013 8.518311 9.655404 48 H 7.110703 9.865569 12.416074 6.217405 8.094103 6 7 8 9 10 6 N 0.000000 7 N 5.091120 0.000000 8 N 6.943964 2.249249 0.000000 9 N 7.608866 10.667401 12.631190 0.000000 10 C 3.221933 2.980876 4.500697 10.364760 0.000000 11 C 2.492925 4.460390 5.940389 10.043058 1.559592 12 C 3.561037 2.435276 3.608053 10.391230 1.545828 13 C 4.666334 3.413802 4.405501 11.811250 1.534891 14 C 3.026505 5.387673 7.027874 10.099272 2.552696 15 C 1.294373 4.905197 6.494149 8.864567 2.558478 16 C 5.506445 4.292007 4.672014 12.901749 2.568706 17 C 5.500309 3.695732 4.729601 12.215325 2.549987 18 C 1.380366 6.003922 7.746061 6.860266 4.438975 19 C 6.836780 5.210045 5.218849 14.201830 3.858688 20 C 6.832773 4.716168 5.267116 13.571427 3.841395 21 C 6.034441 2.196545 1.321286 12.220565 3.606515 22 C 2.310259 6.499721 7.947663 7.763661 4.817698 23 C 7.384756 5.360206 5.474083 14.481933 4.324253 24 C 2.458789 6.709687 8.583398 5.385937 5.545656 25 C 6.394147 1.319677 1.353617 11.693596 4.130880 26 C 3.742618 7.898453 9.660811 4.826412 6.834225 27 C 2.833880 6.489248 8.544450 4.828019 5.596242 28 C 4.876891 8.748253 10.576659 3.505721 7.929543 29 C 4.217165 7.495132 9.563952 3.506777 6.886753 30 C 5.069898 8.570848 10.535164 2.591270 7.955535 31 C 6.469612 9.701401 11.670407 1.157428 9.276444 32 H 3.324953 4.972411 6.095362 10.932454 2.140340 33 H 2.943033 2.741408 4.157407 9.412201 2.159263 34 H 4.036640 3.306757 3.916435 11.069197 2.190085 35 H 2.797770 5.294358 7.174473 9.315998 2.829231 36 H 4.062760 5.511810 6.988086 11.061812 2.770419 37 H 3.260694 6.392107 7.985258 10.147123 3.500217 38 H 3.783973 1.940632 4.073975 9.691641 1.941837 39 H 5.282368 3.550593 4.970835 11.523353 2.715781 40 H 7.563384 6.043112 5.768024 15.035120 4.718909 41 H 7.580674 5.294281 5.856848 13.992288 4.713363 42 H 6.379772 3.225871 2.149358 12.819443 4.014976 43 H 3.352576 7.361434 8.691601 7.730182 5.837367 44 H 7.104029 2.100444 2.149675 11.862938 4.965931 45 H 4.101940 8.321436 9.928210 5.627721 7.128782 46 H 2.453395 5.730602 7.872188 5.646261 4.809233 47 H 5.841970 9.704061 11.456524 3.487292 8.910247 48 H 4.845868 7.616780 9.747523 3.488952 7.208629 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077193 0.000000 15 C 1.508080 2.906744 3.876380 2.488182 0.000000 16 C 3.152118 3.094143 1.391766 3.825864 4.481565 17 C 3.570614 3.639053 1.393805 3.635756 4.923976 18 C 3.676832 4.440489 5.910918 4.280962 2.220089 19 C 4.429688 4.394152 2.446938 4.845305 5.816623 20 C 4.740554 4.799801 2.435483 4.689435 6.171571 21 C 4.906252 2.534603 3.628636 6.128200 5.434302 22 C 3.915983 4.587304 6.197996 4.752705 2.437069 23 C 5.062494 5.077511 2.789383 5.183531 6.521022 24 C 4.943357 5.555382 7.045902 5.336026 3.586067 25 C 5.647307 3.482067 4.227175 6.576377 6.158370 26 C 6.168691 6.700478 8.340283 6.599775 4.727594 27 C 5.221014 5.785688 7.051786 5.389521 4.120837 28 C 7.358864 7.821066 9.440778 7.676095 5.973975 29 C 6.581533 7.050379 8.319535 6.659432 5.504699 30 C 7.539536 7.976998 9.435078 7.705150 6.302077 31 C 8.918547 9.301090 10.737508 9.016298 7.717572 32 H 1.092618 2.820454 2.629919 2.150229 2.108304 33 H 2.801477 1.090914 3.464446 4.148509 2.583270 34 H 2.761980 1.088466 2.830900 4.234242 3.117343 35 H 2.165059 4.180551 3.548276 1.089608 2.745076 36 H 2.173335 4.243958 2.709034 1.091597 3.443627 37 H 2.164289 4.701712 4.017144 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778458 3.760826 39 H 3.764698 3.876367 2.128195 3.649038 4.958603 40 H 5.137196 5.075627 3.422139 5.619735 6.451422 41 H 5.626341 5.709203 3.420811 5.397533 7.033209 42 H 5.096074 2.872842 3.941506 6.406542 5.613174 43 H 4.950037 5.467471 7.200228 5.791719 3.496165 44 H 6.496048 4.465614 5.023393 7.292470 6.999137 45 H 6.352852 6.887101 8.609795 6.898044 4.855233 46 H 4.568570 5.174419 6.202560 4.638819 3.713046 47 H 8.297408 8.728766 10.425955 8.646606 6.869736 48 H 7.043966 7.472265 8.564525 6.993425 6.134778 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633065 6.826975 0.000000 19 C 1.381734 2.781346 7.990106 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758070 4.310700 6.812313 4.515529 4.990874 22 C 6.652829 7.302860 1.365150 8.000027 8.562574 23 C 2.360180 2.382279 8.642883 1.383971 1.382926 24 C 7.907558 7.806808 1.474515 9.258158 9.173350 25 C 4.882512 4.336139 7.258648 5.549838 5.060478 26 C 9.118970 9.163332 2.508883 10.482211 10.525467 27 C 8.100512 7.582983 2.482650 9.404697 8.955341 28 C 10.311682 10.155807 3.777638 11.668605 11.532143 29 C 9.419459 8.749952 3.760813 10.707182 10.112922 30 C 10.450113 9.974543 4.269021 11.774569 11.348917 31 C 11.799241 11.195631 5.702846 13.109813 12.561114 32 H 2.730342 3.847401 4.308751 3.954221 4.807957 33 H 4.129572 4.489625 3.619966 5.458294 5.741312 34 H 2.886438 4.124121 4.769282 4.158717 5.113074 35 H 4.558230 3.852402 4.094875 5.580381 5.004138 36 H 3.371885 3.011341 5.346888 4.154552 3.853846 37 H 4.539825 4.635412 4.297717 5.500925 5.579134 38 H 4.019240 2.902833 4.940679 5.075033 4.221752 39 H 3.346577 1.082517 6.628934 3.863807 2.145902 40 H 2.150235 3.863638 8.634779 1.082349 3.406734 41 H 3.833451 2.163846 8.932693 3.394930 1.083091 42 H 3.696357 4.807704 7.076400 4.381791 5.368610 43 H 7.572335 8.342216 2.208862 8.907807 9.588271 44 H 5.767002 4.884360 7.970793 6.329744 5.514285 45 H 9.243720 9.554874 2.738305 10.607385 10.889558 46 H 7.335707 6.621415 2.669118 8.596838 7.983897 47 H 11.243928 11.186312 4.651801 12.608708 12.560755 48 H 9.755784 8.829175 4.627757 10.990597 10.160964 21 22 23 24 25 21 C 0.000000 22 C 6.877793 0.000000 23 C 5.057544 8.841450 0.000000 24 C 7.794985 2.536578 9.798870 0.000000 25 C 2.090439 7.684984 5.602169 7.940370 0.000000 26 C 8.856988 3.024692 11.097466 1.399334 9.079412 27 C 7.922982 3.767710 9.755946 1.398602 7.709048 28 C 9.882714 4.405923 12.201028 2.419729 9.891839 29 C 9.052254 4.948744 10.989686 2.419708 8.645978 30 C 9.974111 5.208878 12.155778 2.794668 9.697480 31 C 11.198763 6.619081 13.430810 4.228510 10.770687 32 H 4.946468 4.216075 4.823771 5.691125 6.037477 33 H 3.196441 3.838667 6.118600 4.634785 3.873735 34 H 2.646111 4.602977 5.098843 6.028145 4.138328 35 H 6.405432 4.860643 5.737939 4.898918 6.527631 36 H 6.158855 5.777569 4.330551 6.398313 6.582418 37 H 7.007852 4.626088 5.936657 5.362711 7.594299 38 H 3.697732 5.684336 5.121585 5.621491 3.161267 39 H 4.699147 7.294510 3.367809 7.439051 4.285019 40 H 5.021373 8.493843 2.159851 9.967302 6.293849 41 H 5.777341 9.439224 2.140006 9.853111 5.529344 42 H 1.080589 6.935179 5.160575 8.175345 3.149344 43 H 7.616466 1.079278 9.812370 2.940955 8.493873 44 H 3.134861 8.510257 6.188782 8.512341 1.080665 45 H 9.031796 2.728232 11.339622 2.159880 9.482138 46 H 7.297887 4.030399 8.850734 2.142379 6.971400 47 H 10.747618 5.066259 13.191198 3.402145 10.818959 48 H 9.358015 5.889140 11.141990 3.402306 8.719185 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806909 6.140776 8.073326 7.518203 8.387590 33 H 5.729829 4.912731 6.821082 6.148479 7.004334 34 H 7.064832 6.465946 8.276930 7.770638 8.591775 35 H 6.222885 4.700707 7.165015 5.885017 7.023167 36 H 7.680244 6.374527 8.740147 7.612935 8.713948 37 H 6.504179 5.571587 7.605267 6.821118 7.746581 38 H 6.953965 5.251563 7.800869 6.323519 7.529378 39 H 8.825423 7.036159 9.710163 8.110590 9.395176 40 H 11.131890 10.222939 12.367284 11.552784 12.563542 41 H 11.230158 9.506859 12.165138 10.587598 11.875879 42 H 9.166789 8.467357 10.273062 9.652333 10.497072 43 H 2.914281 4.308205 4.247703 5.307138 5.285078 44 H 9.651534 8.130574 10.352791 8.945716 10.031807 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792683 0.000000 33 H 8.323090 3.266359 0.000000 34 H 9.955462 2.609237 1.777474 0.000000 35 H 8.269947 3.056907 4.252504 4.737693 0.000000 36 H 9.998099 2.499118 4.718430 4.534224 1.773728 37 H 9.061771 2.475841 4.855544 4.874939 1.772307 38 H 8.696800 4.038325 2.602119 3.469907 3.476143 39 H 10.547036 4.309734 4.531628 4.586278 3.548041 40 H 13.925703 4.478119 6.132917 4.635865 6.449541 41 H 13.025603 5.787441 6.596932 6.114250 5.567998 42 H 11.768276 4.909001 3.577180 2.545420 6.839457 43 H 6.624432 5.149969 4.681311 5.387639 5.914995 44 H 11.007312 6.968967 4.770271 5.190431 7.125860 45 H 4.580118 6.836570 5.939327 7.089068 6.680847 46 H 4.595369 5.573762 4.417316 5.955264 3.853107 47 H 2.673005 8.950176 7.712390 9.118735 8.180625 48 H 2.673250 8.046649 6.631970 8.289600 6.106226 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979975 4.813312 0.000000 39 H 3.160110 4.704810 2.417812 0.000000 40 H 4.958581 6.145957 6.051970 4.946065 0.000000 41 H 4.520979 6.285804 4.772439 2.497970 4.292602 42 H 6.427906 7.183833 4.527285 5.369707 4.667898 43 H 6.811900 5.585123 6.679974 8.355046 9.333334 44 H 7.265421 8.341872 3.684973 4.668809 7.108447 45 H 7.984152 6.705913 7.484041 9.328863 11.167661 46 H 5.550912 4.969957 4.332641 6.017809 9.468349 47 H 9.722248 8.513567 8.833295 10.767377 13.269057 48 H 7.862430 7.240247 6.401400 8.083124 11.894724 41 42 43 44 45 41 H 0.000000 42 H 6.243809 0.000000 43 H 10.483840 7.600764 0.000000 44 H 5.794002 4.164927 9.321540 0.000000 45 H 11.664735 9.218018 2.254587 10.136830 0.000000 46 H 8.489380 7.909559 4.778129 7.366757 4.288358 47 H 13.215236 11.089528 4.697713 11.287652 2.452658 48 H 10.532404 10.049720 6.327499 8.898160 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747197 0.0627363 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4846101797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 394. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3456 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2147. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2312 1787. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000516 -0.000002722 -0.000001982 2 9 0.000000393 -0.000002014 -0.000000423 3 9 -0.000000196 0.000001186 0.000000347 4 8 -0.000000282 0.000001315 0.000000522 5 7 0.000000152 -0.000000888 0.000002533 6 7 0.000000097 -0.000000221 -0.000001234 7 7 -0.000000345 0.000000261 0.000003441 8 7 0.000000006 -0.000000705 0.000004720 9 7 -0.000000346 0.000002089 -0.000000562 10 6 0.000000062 0.000000102 0.000000229 11 6 0.000000186 -0.000000331 -0.000001361 12 6 0.000000119 -0.000001053 0.000001225 13 6 -0.000000015 0.000000399 0.000000103 14 6 -0.000000069 0.000000925 -0.000002456 15 6 0.000000215 -0.000000960 -0.000001460 16 6 0.000000122 -0.000000745 0.000000193 17 6 -0.000000418 0.000001734 0.000000413 18 6 0.000000252 -0.000001037 -0.000001570 19 6 0.000000035 -0.000000454 -0.000000039 20 6 -0.000000394 0.000002009 0.000000604 21 6 0.000000282 -0.000001694 0.000003566 22 6 0.000000559 -0.000002420 -0.000001823 23 6 -0.000000198 0.000000952 0.000000144 24 6 0.000000105 -0.000000391 -0.000001321 25 6 -0.000000219 0.000000221 0.000004648 26 6 0.000000245 -0.000001119 -0.000001609 27 6 -0.000000148 0.000000971 -0.000000762 28 6 0.000000145 -0.000000508 -0.000001335 29 6 -0.000000337 0.000001619 -0.000000637 30 6 -0.000000142 0.000000897 -0.000000930 31 6 -0.000000253 0.000001545 -0.000000728 32 1 0.000000268 -0.000001175 -0.000001752 33 1 0.000000159 -0.000001266 0.000001265 34 1 0.000000362 -0.000002174 0.000000898 35 1 -0.000000250 0.000001785 -0.000002143 36 1 -0.000000178 0.000001358 -0.000002436 37 1 0.000000016 0.000000615 -0.000003550 38 1 -0.000000310 0.000001377 0.000001602 39 1 -0.000000503 0.000002559 0.000000729 40 1 0.000000246 -0.000001306 -0.000000234 41 1 -0.000000592 0.000003073 0.000000818 42 1 0.000000335 -0.000002611 0.000003320 43 1 0.000000708 -0.000003298 -0.000001963 44 1 -0.000000414 0.000001091 0.000005425 45 1 0.000000489 -0.000002211 -0.000001970 46 1 -0.000000252 0.000001569 -0.000000581 47 1 0.000000270 -0.000001075 -0.000001638 48 1 -0.000000485 0.000002721 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005425 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000053 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 4.41D-11 DEPred=-5.90D-12 R=-7.48D+00 Trust test=-7.48D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-5.93695063D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54000 0.46000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 -0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 -0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 -0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 -0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 -0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 -0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 -0.00000 0.00000 0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 -0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 -0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 0.00000 1.92916 A12 1.92200 -0.00000 -0.00000 0.00000 0.00000 1.92200 A13 1.90973 0.00000 -0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 -0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 -0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90046 -0.00000 -0.00000 0.00000 -0.00000 1.90046 A20 1.87173 0.00000 -0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 -0.00000 0.00000 0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94246 0.00000 -0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 -0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 0.00000 -0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 -0.00000 -0.00000 -0.00000 -0.00000 1.89921 A34 1.89635 0.00000 -0.00000 0.00000 0.00000 1.89635 A35 1.89018 -0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 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3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D117 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13728 0.00000 0.00000 -0.00000 0.00000 3.13728 D120 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.126165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747299 -1.743812 2.565058 2 9 0 -3.543917 -1.092412 1.743299 3 9 0 -7.012261 -1.094049 -1.394668 4 8 0 -0.864939 0.257852 -1.278697 5 7 0 -2.114354 2.041047 0.697295 6 7 0 1.541059 -1.028287 0.241952 7 7 0 -1.823961 2.732785 -0.429186 8 7 0 -3.466233 3.759424 0.714526 9 7 0 8.629826 0.991747 -1.645821 10 6 0 -1.554008 -0.222497 -0.148054 11 6 0 -0.891251 -1.574422 0.258616 12 6 0 -1.417116 0.803476 1.000085 13 6 0 -3.033843 -0.459023 -0.479767 14 6 0 -0.807058 -2.534075 -0.932229 15 6 0 0.474440 -1.399994 0.874059 16 6 0 -3.958615 -0.880218 0.471236 17 6 0 -3.520151 -0.263877 -1.771323 18 6 0 2.646801 -0.984806 1.067090 19 6 0 -5.295198 -1.101257 0.199435 20 6 0 -4.854832 -0.472591 -2.096985 21 6 0 -3.095993 2.667820 1.360374 22 6 0 2.403124 -1.339553 2.362625 23 6 0 -5.719287 -0.887641 -1.100524 24 6 0 3.942760 -0.568976 0.499842 25 6 0 -2.662320 3.750483 -0.374475 26 6 0 5.123729 -0.629039 1.248067 27 6 0 4.000787 -0.101313 -0.816977 28 6 0 6.329847 -0.228267 0.701888 29 6 0 5.202500 0.301099 -1.373927 30 6 0 6.374316 0.240211 -0.615022 31 6 0 7.622262 0.655916 -1.185746 32 1 0 -1.536903 -2.014348 1.022431 33 1 0 -0.359613 1.030084 1.143023 34 1 0 -1.830309 0.414684 1.928994 35 1 0 -0.148683 -2.126407 -1.698776 36 1 0 -1.794582 -2.698505 -1.367365 37 1 0 -0.410355 -3.498487 -0.607907 38 1 0 -1.055024 1.212135 -1.357838 39 1 0 -2.820812 0.053061 -2.534420 40 1 0 -5.976131 -1.427384 0.974967 41 1 0 -5.224464 -0.319157 -3.103422 42 1 0 -3.498470 2.302279 2.294218 43 1 0 3.089266 -1.380394 3.194719 44 1 0 -2.688818 4.508228 -1.144513 45 1 0 5.108252 -0.998449 2.266835 46 1 0 3.087410 -0.056923 -1.396461 47 1 0 7.239417 -0.279171 1.288925 48 1 0 5.238003 0.663824 -2.394676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417481 0.000000 3 F 8.735696 4.677205 0.000000 4 O 4.623897 4.258238 6.295288 0.000000 5 N 5.099289 3.599492 6.180180 2.940301 0.000000 6 N 2.557119 5.302371 8.708738 3.123356 4.794809 7 N 5.967981 4.723354 6.518839 2.786878 1.353436 8 N 7.173836 4.960315 6.370181 4.795902 2.186479 9 N 9.346070 12.807415 15.782538 9.530160 11.046657 10 C 3.869288 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077864 6.358527 2.391914 3.841880 12 C 3.690868 2.944494 6.375037 2.407375 1.452379 13 C 5.021820 2.367145 4.131356 2.419989 2.912265 14 C 3.907884 4.089894 6.386867 2.813938 5.029524 15 C 1.747038 4.122787 7.828883 3.029314 4.309740 16 C 5.222595 1.354674 3.584979 3.732064 3.462108 17 C 6.261432 3.611038 3.609139 2.750460 3.658280 18 C 2.535371 6.228469 9.968433 4.402185 5.653417 19 C 6.520799 2.334647 2.342973 4.864077 4.498856 20 C 7.398278 4.104931 2.352436 4.137921 4.651516 21 C 5.973663 3.806128 6.089258 4.213104 1.340199 22 C 1.716439 5.984308 10.140364 5.146956 5.882974 23 C 7.482396 3.586292 1.341979 4.990851 4.980453 24 C 3.982001 7.607266 11.130020 5.192380 6.598472 25 C 7.103071 5.358714 6.590316 4.030715 2.090724 26 C 4.704288 8.694139 12.429100 6.560126 7.734504 27 C 4.972037 8.028689 11.072781 4.900763 6.654148 28 C 6.077263 9.966067 13.533549 7.478233 8.743817 29 C 6.288568 9.389291 12.294196 6.068340 7.800880 30 C 6.761108 10.281484 13.475479 7.269634 8.776258 31 C 8.190991 11.675594 14.740260 8.497039 10.013297 32 H 2.769561 2.323299 6.055481 3.302971 4.109183 33 H 3.307859 3.873643 7.430311 2.591606 2.073604 34 H 3.421658 2.289601 6.338424 3.353478 2.059810 35 H 4.373723 4.944152 6.947441 2.524714 5.193524 36 H 4.778760 3.913558 5.458864 3.100346 5.179617 37 H 3.806147 4.597453 7.070041 3.842745 5.940842 38 H 5.232122 4.595930 6.388153 0.976243 2.456185 39 H 6.478028 4.487078 4.492565 2.333285 3.859424 40 H 6.916142 2.572587 2.607652 5.834665 5.198119 41 H 8.356032 5.187761 2.591623 4.761095 5.448744 42 H 5.871180 3.439405 6.122879 4.886808 2.129362 43 H 2.452215 6.796225 11.098888 6.191207 6.709773 44 H 8.040884 6.359074 7.080977 4.627120 3.131972 45 H 4.434233 8.668503 12.661855 7.058902 7.991747 46 H 4.900546 7.409779 10.152782 3.966613 5.986956 47 H 6.776525 10.823498 14.525013 8.518313 9.655385 48 H 7.110703 9.865562 12.416082 6.217405 8.094083 6 7 8 9 10 6 N 0.000000 7 N 5.091115 0.000000 8 N 6.943952 2.249248 0.000000 9 N 7.608866 10.667385 12.631149 0.000000 10 C 3.221931 2.980873 4.500705 10.364756 0.000000 11 C 2.492925 4.460387 5.940395 10.043059 1.559592 12 C 3.561028 2.435276 3.608054 10.391213 1.545828 13 C 4.666334 3.413797 4.405518 11.811249 1.534891 14 C 3.026507 5.387667 7.027883 10.099278 2.552696 15 C 1.294373 4.905196 6.494146 8.864567 2.558478 16 C 5.506442 4.292004 4.672035 12.901745 2.568706 17 C 5.500313 3.695724 4.729619 12.215330 2.549987 18 C 1.380366 6.003918 7.746044 6.860266 4.438973 19 C 6.836779 5.210041 5.218874 14.201829 3.858688 20 C 6.832777 4.716160 5.267139 13.571435 3.841396 21 C 6.034429 2.196545 1.321286 12.220527 3.606523 22 C 2.310259 6.499722 7.947650 7.763660 4.817698 23 C 7.384757 5.360200 5.474109 14.481937 4.324253 24 C 2.458789 6.709679 8.583374 5.385937 5.545653 25 C 6.394139 1.319677 1.353617 11.693567 4.130883 26 C 3.742618 7.898445 9.660782 4.826412 6.834222 27 C 2.833880 6.489236 8.544424 4.828019 5.596239 28 C 4.876891 8.748242 10.576626 3.505721 7.929540 29 C 4.217165 7.495118 9.563920 3.506777 6.886749 30 C 5.069898 8.570835 10.535129 2.591270 7.955531 31 C 6.469613 9.701386 11.670369 1.157428 9.276440 32 H 3.324953 4.972410 6.095372 10.932455 2.140340 33 H 2.943021 2.741413 4.157402 9.412181 2.159263 34 H 4.036632 3.306757 3.916435 11.069180 2.190084 35 H 2.797770 5.294352 7.174480 9.316003 2.829231 36 H 4.062761 5.511802 6.988100 11.061816 2.770417 37 H 3.260700 6.392103 7.985267 10.147135 3.500217 38 H 3.783975 1.940628 4.073978 9.691637 1.941836 39 H 5.282374 3.550583 4.970849 11.523361 2.715781 40 H 7.563381 6.043109 5.768050 15.035117 4.718910 41 H 7.580679 5.294272 5.856870 13.992299 4.713364 42 H 6.379758 3.225871 2.149358 12.819398 4.014987 43 H 3.352576 7.361436 8.691585 7.730181 5.837367 44 H 7.104023 2.100444 2.149675 11.862911 4.965932 45 H 4.101940 8.321431 9.928182 5.627721 7.128779 46 H 2.453395 5.730590 7.872166 5.646261 4.809230 47 H 5.841970 9.704051 11.456488 3.487292 8.910243 48 H 4.845868 7.616764 9.747492 3.488952 7.208626 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529362 0.000000 14 C 1.531709 3.904518 3.077197 0.000000 15 C 1.508080 2.906741 3.876380 2.488182 0.000000 16 C 3.152117 3.094144 1.391767 3.825868 4.481562 17 C 3.570615 3.639052 1.393805 3.635760 4.923978 18 C 3.676832 4.440480 5.910917 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845311 5.816621 20 C 4.740555 4.799801 2.435483 4.689440 6.171573 21 C 4.906259 2.534603 3.628653 6.128211 5.434298 22 C 3.915983 4.587300 6.197994 4.752705 2.437069 23 C 5.062495 5.077510 2.789383 5.183538 6.521022 24 C 4.943357 5.555370 7.045901 5.336029 3.586067 25 C 5.647309 3.482068 4.227180 6.576379 6.158368 26 C 6.168691 6.700466 8.340282 6.599779 4.727594 27 C 5.221014 5.785675 7.051786 5.389525 4.120837 28 C 7.358864 7.821051 9.440776 7.676099 5.973975 29 C 6.581534 7.050364 8.319535 6.659437 5.504699 30 C 7.539536 7.976982 9.435077 7.705155 6.302077 31 C 8.918548 9.301074 10.737507 9.016304 7.717572 32 H 1.092618 2.820457 2.629917 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148506 2.583266 34 H 2.761980 1.088466 2.830898 4.234244 3.117340 35 H 2.165059 4.180549 3.548282 1.089608 2.745075 36 H 2.173335 4.243958 2.709037 1.091597 3.443628 37 H 2.164289 4.701712 4.017145 1.092084 2.717123 38 H 3.225623 2.420313 2.734868 3.778454 3.760829 39 H 3.764699 3.876366 2.128195 3.649041 4.958606 40 H 5.137196 5.075627 3.422139 5.619741 6.451418 41 H 5.626342 5.709202 3.420811 5.397539 7.033212 42 H 5.096084 2.872842 3.941530 6.406557 5.613170 43 H 4.950037 5.467466 7.200225 5.791720 3.496165 44 H 6.496049 4.465614 5.023396 7.292470 6.999136 45 H 6.352852 6.887091 8.609792 6.898047 4.855233 46 H 4.568570 5.174406 6.202561 4.638823 3.713047 47 H 8.297408 8.728752 10.425953 8.646611 6.869736 48 H 7.043966 7.472250 8.564526 6.993430 6.134778 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633061 6.826978 0.000000 19 C 1.381734 2.781346 7.990102 0.000000 20 C 2.750478 1.389601 8.157710 2.421299 0.000000 21 C 3.758092 4.310717 6.812295 4.515553 4.990894 22 C 6.652823 7.302861 1.365150 8.000021 8.562573 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907554 7.806812 1.474515 9.258155 9.173354 25 C 4.882520 4.336144 7.258638 5.549847 5.060484 26 C 9.118965 9.163335 2.508883 10.482207 10.525470 27 C 8.100510 7.582988 2.482650 9.404697 8.955348 28 C 10.311677 10.155811 3.777638 11.668601 11.532147 29 C 9.419457 8.749958 3.760813 10.707182 10.112929 30 C 10.450109 9.974548 4.269021 11.774567 11.348923 31 C 11.799237 11.195636 5.702845 13.109811 12.561120 32 H 2.730339 3.847399 4.308751 3.954217 4.807954 33 H 4.129571 4.489626 3.619955 5.458293 5.741313 34 H 2.886436 4.124118 4.769273 4.158714 5.113071 35 H 4.558236 3.852412 4.094875 5.580390 5.004150 36 H 3.371893 3.011343 5.346889 4.154561 3.853851 37 H 4.539827 4.635415 4.297722 5.500928 5.579138 38 H 4.019240 2.902831 4.940681 5.075032 4.221751 39 H 3.346577 1.082517 6.628939 3.863807 2.145902 40 H 2.150235 3.863638 8.634774 1.082349 3.406734 41 H 3.833451 2.163846 8.932697 3.394930 1.083091 42 H 3.696388 4.807728 7.076377 4.381826 5.368639 43 H 7.572328 8.342217 2.208862 8.907799 9.588271 44 H 5.767008 4.884362 7.970786 6.329750 5.514288 45 H 9.243713 9.554876 2.738305 10.607379 10.889559 46 H 7.335706 6.621421 2.669118 8.596839 7.983904 47 H 11.243922 11.186315 4.651801 12.608703 12.560759 48 H 9.755783 8.829182 4.627757 10.990598 10.160973 21 22 23 24 25 21 C 0.000000 22 C 6.877778 0.000000 23 C 5.057568 8.841446 0.000000 24 C 7.794960 2.536578 9.798870 0.000000 25 C 2.090439 7.684979 5.602177 7.940355 0.000000 26 C 8.856959 3.024692 11.097465 1.399334 9.079395 27 C 7.922957 3.767710 9.755949 1.398602 7.709029 28 C 9.882681 4.405923 12.201028 2.419729 9.891818 29 C 9.052224 4.948744 10.989690 2.419708 8.645955 30 C 9.974078 5.208877 12.155780 2.794668 9.697456 31 C 11.198726 6.619081 13.430813 4.228510 10.770660 32 H 4.946479 4.216074 4.823768 5.691125 6.037481 33 H 3.196435 3.838662 6.118600 4.634770 3.873736 34 H 2.646111 4.602970 5.098840 6.028133 4.138328 35 H 6.405439 4.860642 5.737950 4.898920 6.527632 36 H 6.158870 5.777570 4.330559 6.398316 6.582420 37 H 7.007861 4.626091 5.936661 5.362719 7.594301 38 H 3.697736 5.684341 5.121583 5.621492 3.161268 39 H 4.699161 7.294513 3.367809 7.439058 4.285021 40 H 5.021397 8.493834 2.159851 9.967297 6.293858 41 H 5.777361 9.439225 2.140006 9.853117 5.529350 42 H 1.080589 6.935158 5.160609 8.175316 3.149344 43 H 7.616449 1.079278 9.812366 2.940955 8.493868 44 H 3.134861 8.510254 6.188787 8.512328 1.080665 45 H 9.031768 2.728232 11.339620 2.159880 9.482123 46 H 7.297866 4.030399 8.850739 2.142379 6.971384 47 H 10.747584 5.066258 13.191198 3.402145 10.818937 48 H 9.357986 5.889140 11.141996 3.402306 8.719161 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806909 6.140777 8.073326 7.518204 8.387591 33 H 5.729814 4.912713 6.821065 6.148460 7.004315 34 H 7.064819 6.465933 8.276915 7.770624 8.591759 35 H 6.222887 4.700710 7.165018 5.885021 7.023171 36 H 7.680247 6.374530 8.740150 7.612938 8.713952 37 H 6.504187 5.571595 7.605276 6.821128 7.746591 38 H 6.953966 5.251562 7.800868 6.323516 7.529376 39 H 8.825429 7.036168 9.710170 8.110598 9.395184 40 H 11.131884 10.222937 12.367278 11.552782 12.563538 41 H 11.230164 9.506869 12.165145 10.587609 11.875889 42 H 9.166753 8.467328 10.273022 9.652300 10.497033 43 H 2.914280 4.308205 4.247702 5.307137 5.285078 44 H 9.651520 8.130557 10.352772 8.945695 10.031785 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323070 3.266361 0.000000 34 H 9.955445 2.609241 1.777474 0.000000 35 H 8.269952 3.056907 4.252499 4.737692 0.000000 36 H 9.998103 2.499119 4.718427 4.534226 1.773728 37 H 9.061782 2.475840 4.855541 4.874940 1.772307 38 H 8.696797 4.038326 2.602122 3.469907 3.476141 39 H 10.547044 4.309732 4.531628 4.586276 3.548049 40 H 13.925700 4.478116 6.132917 4.635863 6.449550 41 H 13.025614 5.787438 6.596933 6.114247 5.568010 42 H 11.768234 4.909017 3.577171 2.545420 6.839469 43 H 6.624431 5.149969 4.681307 5.387633 5.914994 44 H 11.007287 6.968970 4.770272 5.190431 7.125859 45 H 4.580118 6.836570 5.939314 7.089056 6.680848 46 H 4.595369 5.573763 4.417299 5.955252 3.853111 47 H 2.673005 8.950176 7.712373 9.118720 8.180628 48 H 2.673250 8.046650 6.631951 8.289585 6.106230 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979967 4.813310 0.000000 39 H 3.160108 4.704812 2.417810 0.000000 40 H 4.958591 6.145960 6.051970 4.946065 0.000000 41 H 4.520983 6.285808 4.772437 2.497970 4.292602 42 H 6.427929 7.183848 4.527290 5.369725 4.667935 43 H 6.811901 5.585126 6.679979 8.355050 9.333324 44 H 7.265420 8.341872 3.684972 4.668809 7.108454 45 H 7.984154 6.705920 7.484043 9.328868 11.167653 46 H 5.550914 4.969964 4.332639 6.017818 9.468349 47 H 9.722252 8.513576 8.833295 10.767384 13.269050 48 H 7.862434 7.240257 6.401396 8.083134 11.894724 41 42 43 44 45 41 H 0.000000 42 H 6.243837 0.000000 43 H 10.483841 7.600740 0.000000 44 H 5.794004 4.164927 9.321537 0.000000 45 H 11.664739 9.217983 2.254586 10.136818 0.000000 46 H 8.489390 7.909536 4.778129 7.366742 4.288358 47 H 13.215243 11.089486 4.697712 11.287633 2.452658 48 H 10.532416 10.049688 6.327499 8.898137 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747193 0.0627364 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4846022146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1286. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2423 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000658 -0.000002729 -0.000001809 2 9 0.000000400 -0.000002031 -0.000000328 3 9 -0.000000257 0.000001178 0.000000294 4 8 -0.000000259 0.000001333 0.000000570 5 7 0.000000013 -0.000000730 0.000002757 6 7 0.000000033 -0.000000246 -0.000001387 7 7 -0.000000091 0.000000405 0.000003330 8 7 -0.000000068 -0.000001106 0.000004895 9 7 -0.000000384 0.000002061 -0.000000555 10 6 -0.000000106 0.000000068 0.000000085 11 6 0.000000092 -0.000000377 -0.000001442 12 6 0.000000173 -0.000001225 0.000001226 13 6 -0.000000125 0.000000323 0.000000347 14 6 -0.000000115 0.000000982 -0.000002413 15 6 0.000000244 -0.000000872 -0.000001552 16 6 0.000000159 -0.000000608 -0.000000318 17 6 -0.000000267 0.000001705 0.000000594 18 6 0.000000298 -0.000001040 -0.000001375 19 6 0.000000112 -0.000000443 -0.000000047 20 6 -0.000000378 0.000002026 0.000000505 21 6 0.000000015 -0.000001511 0.000003546 22 6 0.000000469 -0.000002461 -0.000001817 23 6 -0.000000191 0.000000882 0.000000452 24 6 0.000000120 -0.000000400 -0.000001269 25 6 -0.000000142 0.000000251 0.000004566 26 6 0.000000282 -0.000001162 -0.000001578 27 6 -0.000000148 0.000001027 -0.000000821 28 6 0.000000170 -0.000000498 -0.000001505 29 6 -0.000000227 0.000001681 -0.000000616 30 6 -0.000000131 0.000000869 -0.000000871 31 6 -0.000000280 0.000001557 -0.000000714 32 1 0.000000291 -0.000001181 -0.000001734 33 1 0.000000220 -0.000001253 0.000001248 34 1 0.000000379 -0.000002112 0.000000903 35 1 -0.000000253 0.000001770 -0.000002140 36 1 -0.000000151 0.000001366 -0.000002415 37 1 0.000000030 0.000000599 -0.000003552 38 1 -0.000000320 0.000001374 0.000001585 39 1 -0.000000513 0.000002573 0.000000689 40 1 0.000000259 -0.000001293 -0.000000247 41 1 -0.000000607 0.000003077 0.000000761 42 1 0.000000404 -0.000002596 0.000003163 43 1 0.000000661 -0.000003310 -0.000002004 44 1 -0.000000413 0.000001094 0.000005439 45 1 0.000000498 -0.000002244 -0.000001990 46 1 -0.000000302 0.000001605 -0.000000589 47 1 0.000000258 -0.000001124 -0.000001640 48 1 -0.000000510 0.000002748 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005439 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000043 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -3.00D-11 DEPred=-9.13D-12 R= 3.29D+00 Trust test= 3.29D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.33665606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 -0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 -0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 -0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 -0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 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-0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.525107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747306 -1.743798 2.565072 2 9 0 -3.543926 -1.092398 1.743301 3 9 0 -7.012250 -1.094057 -1.394686 4 8 0 -0.864932 0.257854 -1.278686 5 7 0 -2.114361 2.041052 0.697295 6 7 0 1.541060 -1.028282 0.241960 7 7 0 -1.823956 2.732794 -0.429180 8 7 0 -3.466264 3.759409 0.714499 9 7 0 8.629824 0.991739 -1.645838 10 6 0 -1.554006 -0.222493 -0.148045 11 6 0 -0.891250 -1.574416 0.258632 12 6 0 -1.417120 0.803484 1.000092 13 6 0 -3.033839 -0.459021 -0.479765 14 6 0 -0.807058 -2.534076 -0.932207 15 6 0 0.474442 -1.399985 0.874072 16 6 0 -3.958616 -0.880212 0.471235 17 6 0 -3.520139 -0.263883 -1.771324 18 6 0 2.646805 -0.984802 1.067095 19 6 0 -5.295197 -1.101254 0.199428 20 6 0 -4.854818 -0.472600 -2.096994 21 6 0 -3.096023 2.667809 1.360354 22 6 0 2.403131 -1.339544 2.362632 23 6 0 -5.719279 -0.887646 -1.100535 24 6 0 3.942763 -0.568976 0.499841 25 6 0 -2.662329 3.750481 -0.374485 26 6 0 5.123742 -0.629089 1.248046 27 6 0 4.000778 -0.101268 -0.816962 28 6 0 6.329859 -0.228318 0.701864 29 6 0 5.202490 0.301144 -1.373915 30 6 0 6.374316 0.240207 -0.615030 31 6 0 7.622261 0.655910 -1.185758 32 1 0 -1.536902 -2.014336 1.022451 33 1 0 -0.359618 1.030095 1.143031 34 1 0 -1.830314 0.414694 1.929000 35 1 0 -0.148684 -2.126413 -1.698757 36 1 0 -1.794582 -2.698508 -1.367342 37 1 0 -0.410356 -3.498486 -0.607880 38 1 0 -1.055015 1.212136 -1.357829 39 1 0 -2.820796 0.053052 -2.534419 40 1 0 -5.976135 -1.427377 0.974958 41 1 0 -5.224445 -0.319173 -3.103434 42 1 0 -3.498513 2.302263 2.294190 43 1 0 3.089276 -1.380381 3.194724 44 1 0 -2.688821 4.508226 -1.144522 45 1 0 5.108274 -0.998538 2.266800 46 1 0 3.087394 -0.056841 -1.396431 47 1 0 7.239437 -0.279261 1.288885 48 1 0 5.237984 0.663904 -2.394652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417499 0.000000 3 F 8.735706 4.677205 0.000000 4 O 4.623894 4.258238 6.295287 0.000000 5 N 5.099295 3.599485 6.180179 2.940301 0.000000 6 N 2.557119 5.302378 8.708734 3.123349 4.794814 7 N 5.967982 4.723353 6.518849 2.786883 1.353436 8 N 7.173847 4.960292 6.370150 4.795895 2.186479 9 N 9.346069 12.807422 15.782525 9.530151 11.046666 10 C 3.869290 2.879880 5.666231 1.408511 2.480369 11 C 2.834293 3.077868 6.358526 2.391914 3.841879 12 C 3.690874 2.944492 6.375038 2.407375 1.452379 13 C 5.021827 2.367145 4.131356 2.419988 2.912263 14 C 3.907882 4.089893 6.386858 2.813942 5.029524 15 C 1.747038 4.122796 7.828884 3.029310 4.309743 16 C 5.222608 1.354674 3.584979 3.732063 3.462103 17 C 6.261435 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228481 9.968433 4.402179 5.653427 19 C 6.520811 2.334647 2.342973 4.864077 4.498853 20 C 7.398283 4.104931 2.352436 4.137920 4.651516 21 C 5.973676 3.806104 6.089230 4.213097 1.340199 22 C 1.716439 5.984324 10.140370 5.146952 5.882984 23 C 7.482405 3.586292 1.341978 4.990850 4.980452 24 C 3.982001 7.607277 11.130016 5.192373 6.598483 25 C 7.103077 5.358704 6.590309 4.030714 2.090725 26 C 4.704288 8.694159 12.429100 6.560126 7.734540 27 C 4.972036 8.028689 11.072768 4.900744 6.654129 28 C 6.077263 9.966085 13.533547 7.478232 8.743850 29 C 6.288567 9.389291 12.294181 6.068324 7.800865 30 C 6.761107 10.281492 13.475470 7.269626 8.776268 31 C 8.190990 11.675602 14.740249 8.497030 10.013306 32 H 2.769562 2.323304 6.055486 3.302971 4.109180 33 H 3.307864 3.873644 7.430312 2.591604 2.073604 34 H 3.421666 2.289602 6.338429 3.353478 2.059810 35 H 4.373721 4.944150 6.947429 2.524717 5.193526 36 H 4.778760 3.913552 5.458852 3.100352 5.179615 37 H 3.806144 4.597453 7.070032 3.842748 5.940841 38 H 5.232118 4.595929 6.388156 0.976243 2.456186 39 H 6.478027 4.487078 4.492565 2.333284 3.859427 40 H 6.916158 2.572587 2.607652 5.834664 5.198115 41 H 8.356035 5.187761 2.591623 4.761094 5.448746 42 H 5.871198 3.439369 6.122838 4.886799 2.129362 43 H 2.452215 6.796244 11.098897 6.191202 6.709783 44 H 8.040887 6.359066 7.080974 4.627120 3.131972 45 H 4.434233 8.668530 12.661860 7.058908 7.991802 46 H 4.900545 7.409770 10.152764 3.966582 5.986910 47 H 6.776525 10.823521 14.525014 8.518316 9.655432 48 H 7.110702 9.865556 12.416062 6.217382 8.094050 6 7 8 9 10 6 N 0.000000 7 N 5.091115 0.000000 8 N 6.943960 2.249248 0.000000 9 N 7.608866 10.667382 12.631173 0.000000 10 C 3.221930 2.980877 4.500695 10.364754 0.000000 11 C 2.492924 4.460391 5.940388 10.043058 1.559593 12 C 3.561034 2.435276 3.608053 10.391220 1.545828 13 C 4.666331 3.413804 4.405498 11.811243 1.534891 14 C 3.026506 5.387674 7.027871 10.099276 2.552696 15 C 1.294373 4.905197 6.494150 8.864567 2.558478 16 C 5.506444 4.292008 4.672009 12.901745 2.568706 17 C 5.500305 3.695735 4.729598 12.215316 2.549986 18 C 1.380366 6.003920 7.746062 6.860265 4.438974 19 C 6.836779 5.210046 5.218844 14.201825 3.858688 20 C 6.832770 4.716172 5.267113 13.571419 3.841395 21 C 6.034438 2.196545 1.321286 12.220552 3.606513 22 C 2.310259 6.499724 7.947671 7.763659 4.817700 23 C 7.384754 5.360209 5.474079 14.481926 4.324253 24 C 2.458789 6.709680 8.583396 5.385936 5.545653 25 C 6.394142 1.319677 1.353617 11.693576 4.130880 26 C 3.742616 7.898471 9.660838 4.826412 6.834230 27 C 2.833882 6.489207 8.544409 4.828018 5.596228 28 C 4.876889 8.748265 10.576680 3.505721 7.929546 29 C 4.217167 7.495091 9.563910 3.506776 6.886740 30 C 5.069898 8.570834 10.535153 2.591270 7.955530 31 C 6.469612 9.701385 11.670393 1.157428 9.276438 32 H 3.324953 4.972411 6.095360 10.932454 2.140340 33 H 2.943030 2.741407 4.157408 9.412191 2.159262 34 H 4.036638 3.306757 3.916435 11.069189 2.190085 35 H 2.797768 5.294360 7.174472 9.316001 2.829231 36 H 4.062760 5.511810 6.988081 11.061814 2.770417 37 H 3.260699 6.392109 7.985256 10.147134 3.500217 38 H 3.783967 1.940633 4.073974 9.691627 1.941836 39 H 5.282363 3.550597 4.970833 11.523342 2.715781 40 H 7.563384 6.043113 5.768019 15.035116 4.718910 41 H 7.580670 5.294286 5.856846 13.992278 4.713364 42 H 6.379771 3.225871 2.149358 12.819433 4.014973 43 H 3.352576 7.361436 8.691610 7.730179 5.837369 44 H 7.104024 2.100444 2.149676 11.862914 4.965931 45 H 4.101935 8.321475 9.928263 5.627721 7.128793 46 H 2.453400 5.730531 7.872117 5.646261 4.809209 47 H 5.841968 9.704088 11.456562 3.487293 8.910254 48 H 4.845871 7.616717 9.747457 3.488951 7.208611 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077192 0.000000 15 C 1.508080 2.906745 3.876381 2.488182 0.000000 16 C 3.152119 3.094144 1.391767 3.825864 4.481567 17 C 3.570614 3.639054 1.393805 3.635754 4.923975 18 C 3.676831 4.440489 5.910917 4.280961 2.220089 19 C 4.429689 4.394152 2.446938 4.845304 5.816625 20 C 4.740553 4.799802 2.435483 4.689432 6.171571 21 C 4.906251 2.534603 3.628632 6.128198 5.434303 22 C 3.915983 4.587309 6.197999 4.752703 2.437069 23 C 5.062494 5.077512 2.789383 5.183530 6.521023 24 C 4.943356 5.555379 7.045899 5.336026 3.586067 25 C 5.647308 3.482067 4.227175 6.576377 6.158370 26 C 6.168688 6.700494 8.340287 6.599762 4.727592 27 C 5.221016 5.785662 7.051775 5.389538 4.120839 28 C 7.358862 7.821076 9.440779 7.676085 5.973974 29 C 6.581535 7.050354 8.319524 6.659448 5.504700 30 C 7.539535 7.976990 9.435073 7.705153 6.302077 31 C 8.918547 9.301081 10.737503 9.016302 7.717572 32 H 1.092618 2.820454 2.629920 2.150230 2.108304 33 H 2.801477 1.090914 3.464447 4.148509 2.583270 34 H 2.761979 1.088466 2.830901 4.234242 3.117344 35 H 2.165059 4.180552 3.548276 1.089608 2.745074 36 H 2.173335 4.243957 2.709032 1.091597 3.443627 37 H 2.164289 4.701712 4.017142 1.092084 2.717123 38 H 3.225623 2.420311 2.734869 3.778458 3.760824 39 H 3.764696 3.876368 2.128195 3.649035 4.958601 40 H 5.137197 5.075628 3.422139 5.619734 6.451424 41 H 5.626340 5.709204 3.420811 5.397530 7.033209 42 H 5.096072 2.872842 3.941501 6.406539 5.613176 43 H 4.950038 5.467475 7.200230 5.791717 3.496165 44 H 6.496048 4.465614 5.023394 7.292471 6.999137 45 H 6.352846 6.887133 8.609803 6.898019 4.855229 46 H 4.568575 5.174372 6.202541 4.638852 3.713050 47 H 8.297404 8.728787 10.425960 8.646590 6.869735 48 H 7.043969 7.472227 8.564509 6.993451 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633066 6.826972 0.000000 19 C 1.381734 2.781346 7.990107 0.000000 20 C 2.750478 1.389601 8.157705 2.421299 0.000000 21 C 3.758065 4.310697 6.812315 4.515524 4.990871 22 C 6.652834 7.302861 1.365150 8.000031 8.562575 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907558 7.806804 1.474515 9.258157 9.173346 25 C 4.882511 4.336140 7.258647 5.549837 5.060480 26 C 9.118976 9.163332 2.508883 10.482215 10.525466 27 C 8.100504 7.582971 2.482650 9.404689 8.955331 28 C 10.311686 10.155806 3.777638 11.668607 11.532141 29 C 9.419450 8.749940 3.760813 10.707174 10.112911 30 C 10.450110 9.974536 4.269020 11.774566 11.348910 31 C 11.799237 11.195623 5.702845 13.109808 12.561106 32 H 2.730344 3.847401 4.308751 3.954222 4.807957 33 H 4.129572 4.489626 3.619966 5.458294 5.741313 34 H 2.886439 4.124122 4.769283 4.158718 5.113076 35 H 4.558231 3.852402 4.094871 5.580382 5.004137 36 H 3.371885 3.011337 5.346886 4.154551 3.853842 37 H 4.539824 4.635409 4.297718 5.500922 5.579130 38 H 4.019240 2.902834 4.940675 5.075033 4.221754 39 H 3.346577 1.082517 6.628929 3.863807 2.145903 40 H 2.150235 3.863638 8.634782 1.082349 3.406734 41 H 3.833451 2.163846 8.932690 3.394930 1.083091 42 H 3.696350 4.807700 7.076404 4.381783 5.368605 43 H 7.572341 8.342217 2.208862 8.907812 9.588273 44 H 5.767002 4.884362 7.970791 6.329744 5.514288 45 H 9.243730 9.554877 2.738304 10.607393 10.889559 46 H 7.335691 6.621397 2.669118 8.596825 7.983882 47 H 11.243936 11.186313 4.651801 12.608713 12.560755 48 H 9.755770 8.829159 4.627757 10.990584 10.160950 21 22 23 24 25 21 C 0.000000 22 C 6.877801 0.000000 23 C 5.057540 8.841452 0.000000 24 C 7.794984 2.536578 9.798867 0.000000 25 C 2.090439 7.684988 5.602170 7.940365 0.000000 26 C 8.857014 3.024693 11.097467 1.399334 9.079435 27 C 7.922947 3.767708 9.755937 1.398603 7.709004 28 C 9.882733 4.405923 12.201027 2.419729 9.891856 29 C 9.052218 4.948742 10.989676 2.419708 8.645933 30 C 9.974102 5.208876 12.155772 2.794668 9.697465 31 C 11.198751 6.619079 13.430804 4.228510 10.770669 32 H 4.946466 4.216075 4.823772 5.691125 6.037477 33 H 3.196443 3.838672 6.118601 4.634782 3.873735 34 H 2.646111 4.602983 5.098845 6.028144 4.138329 35 H 6.405431 4.860638 5.737939 4.898916 6.527633 36 H 6.158850 5.777567 4.330548 6.398313 6.582416 37 H 7.007850 4.626087 5.936654 5.362715 7.594299 38 H 3.697731 5.684336 5.121585 5.621484 3.161268 39 H 4.699146 7.294508 3.367809 7.439045 4.285021 40 H 5.021368 8.493848 2.159850 9.967302 6.293848 41 H 5.777339 9.439224 2.140006 9.853106 5.529347 42 H 1.080589 6.935189 5.160569 8.175346 3.149344 43 H 7.616475 1.079278 9.812374 2.940954 8.493878 44 H 3.134861 8.510260 6.188784 8.512334 1.080665 45 H 9.031846 2.728234 11.339627 2.159880 9.482185 46 H 7.297823 4.030396 8.850721 2.142379 6.971325 47 H 10.747654 5.066260 13.191201 3.402145 10.818992 48 H 9.357958 5.889138 11.141977 3.402306 8.719115 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806907 6.140779 8.073324 7.518206 8.387591 33 H 5.729848 4.912699 6.821095 6.148450 7.004325 34 H 7.064848 6.465923 8.276941 7.770616 8.591769 35 H 6.222869 4.700724 7.165002 5.885033 7.023168 36 H 7.680232 6.374541 8.740137 7.612948 8.713950 37 H 6.504163 5.571617 7.605256 6.821146 7.746590 38 H 6.953973 5.251535 7.800873 6.323491 7.529367 39 H 8.825420 7.036146 9.710159 8.110576 9.395167 40 H 11.131896 10.222932 12.367288 11.552776 12.563540 41 H 11.230156 9.506849 12.165134 10.587587 11.875871 42 H 9.166816 8.467325 10.273083 9.652302 10.497066 43 H 2.914283 4.308201 4.247703 5.307133 5.285076 44 H 9.651556 8.130527 10.352806 8.945667 10.031790 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154803 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792683 0.000000 33 H 8.323080 3.266359 0.000000 34 H 9.955454 2.609236 1.777474 0.000000 35 H 8.269949 3.056907 4.252505 4.737693 0.000000 36 H 9.998101 2.499119 4.718429 4.534223 1.773728 37 H 9.061781 2.475840 4.855545 4.874938 1.772307 38 H 8.696788 4.038325 2.602117 3.469906 3.476145 39 H 10.547026 4.309733 4.531628 4.586279 3.548039 40 H 13.925700 4.478121 6.132918 4.635866 6.449542 41 H 13.025595 5.787441 6.596933 6.114252 5.567997 42 H 11.768268 4.908998 3.577183 2.545420 6.839455 43 H 6.624428 5.149970 4.681316 5.387645 5.914990 44 H 11.007291 6.968968 4.770270 5.190431 7.125862 45 H 4.580118 6.836564 5.939365 7.089100 6.680819 46 H 4.595369 5.573767 4.417260 5.955223 3.853145 47 H 2.673004 8.950173 7.712414 9.118756 8.180605 48 H 2.673250 8.046654 6.631926 8.289567 6.106253 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979974 4.813312 0.000000 39 H 3.160106 4.704806 2.417814 0.000000 40 H 4.958580 6.145955 6.051970 4.946065 0.000000 41 H 4.520975 6.285800 4.772440 2.497971 4.292602 42 H 6.427900 7.183830 4.527284 5.369703 4.667890 43 H 6.811900 5.585122 6.679973 8.355045 9.333341 44 H 7.265420 8.341873 3.684973 4.668812 7.108447 45 H 7.984128 6.705877 7.484060 9.328863 11.167671 46 H 5.550941 4.970009 4.332591 6.017790 9.468337 47 H 9.722233 8.513546 8.833307 10.767376 13.269064 48 H 7.862453 7.240290 6.401359 8.083106 11.894713 41 42 43 44 45 41 H 0.000000 42 H 6.243805 0.000000 43 H 10.483841 7.600776 0.000000 44 H 5.794006 4.164927 9.321543 0.000000 45 H 11.664734 9.218070 2.254595 10.136876 0.000000 46 H 8.489366 7.909502 4.778124 7.366678 4.288358 47 H 13.215234 11.089566 4.697715 11.287685 2.452659 48 H 10.532390 10.049669 6.327494 8.898083 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747195 0.0627364 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4848329773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3500. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3500. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3390 2503. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 -0.000002780 -0.000001928 2 9 0.000000456 -0.000002014 -0.000000397 3 9 -0.000000226 0.000001199 0.000000326 4 8 -0.000000308 0.000001351 0.000000565 5 7 0.000000030 -0.000000736 0.000002246 6 7 -0.000000098 -0.000000438 -0.000001153 7 7 -0.000000258 0.000000426 0.000003354 8 7 0.000000051 -0.000000730 0.000004909 9 7 -0.000000193 0.000002144 -0.000000580 10 6 0.000000144 -0.000000022 0.000000187 11 6 0.000000186 -0.000000227 -0.000001393 12 6 0.000000207 -0.000001295 0.000001208 13 6 0.000000108 0.000000439 0.000000267 14 6 -0.000000086 0.000000964 -0.000002378 15 6 0.000000293 -0.000000753 -0.000001693 16 6 0.000000286 -0.000000757 0.000000282 17 6 -0.000000519 0.000001765 0.000000243 18 6 0.000000422 -0.000000838 -0.000001516 19 6 -0.000000289 -0.000000460 -0.000000273 20 6 -0.000000382 0.000002006 0.000000597 21 6 0.000000111 -0.000001378 0.000003678 22 6 0.000000519 -0.000002487 -0.000001876 23 6 -0.000000097 0.000000926 0.000000286 24 6 0.000000066 -0.000000443 -0.000001318 25 6 -0.000000097 -0.000000193 0.000004608 26 6 0.000000166 -0.000001117 -0.000001638 27 6 -0.000000132 0.000000920 -0.000000654 28 6 0.000000182 -0.000000340 -0.000001693 29 6 -0.000000057 0.000001610 -0.000000560 30 6 0.000000051 0.000000933 -0.000000896 31 6 -0.000000731 0.000001387 -0.000000621 32 1 0.000000182 -0.000001214 -0.000001717 33 1 0.000000161 -0.000001231 0.000001271 34 1 0.000000319 -0.000002195 0.000000962 35 1 -0.000000253 0.000001769 -0.000002141 36 1 -0.000000203 0.000001328 -0.000002456 37 1 0.000000048 0.000000596 -0.000003579 38 1 -0.000000315 0.000001443 0.000001557 39 1 -0.000000527 0.000002561 0.000000717 40 1 0.000000291 -0.000001297 -0.000000213 41 1 -0.000000551 0.000003077 0.000000867 42 1 0.000000334 -0.000002659 0.000003354 43 1 0.000000720 -0.000003303 -0.000001925 44 1 -0.000000437 0.000001083 0.000005457 45 1 0.000000475 -0.000002181 -0.000001925 46 1 -0.000000292 0.000001538 -0.000000610 47 1 0.000000217 -0.000001050 -0.000001614 48 1 -0.000000507 0.000002671 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005457 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000113 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 3.05D-11 DEPred=-1.53D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.66633224D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22249 0.77751 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 -0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 -0.00000 0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R39 2.03954 0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 -0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 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1.89018 A36 1.98286 -0.00000 -0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 -0.00000 -0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 -0.00000 -0.00000 0.00000 0.00000 2.16126 A42 2.13087 -0.00000 0.00000 -0.00000 -0.00000 2.13087 A43 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 -0.00000 -0.00000 -0.00000 -0.00000 1.99996 A46 2.07484 0.00000 0.00000 -0.00000 -0.00000 2.07484 A47 2.20837 -0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.04485 0.00000 0.00000 -0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 -0.00000 -0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 0.00000 0.00000 2.12558 A51 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 A52 2.12267 -0.00000 -0.00000 -0.00000 -0.00000 2.12267 A53 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A54 1.92813 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2.10835 A73 2.07450 -0.00000 -0.00000 -0.00000 -0.00000 2.07450 A74 2.10033 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A75 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A76 2.09934 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A77 2.09339 0.00000 -0.00000 0.00000 0.00000 2.09339 A78 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A79 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A80 2.09274 -0.00000 -0.00000 0.00000 -0.00000 2.09274 A81 2.09363 -0.00000 -0.00000 -0.00000 -0.00000 2.09363 A82 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09560 0.00000 0.00000 -0.00000 0.00000 2.09560 A84 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 A85 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.12155 0.00000 0.00000 -0.00000 0.00000 3.12155 D3 -0.00447 -0.00000 0.00000 -0.00000 0.00000 -0.00447 D4 3.13165 -0.00000 0.00000 0.00000 0.00000 3.13166 D5 -2.81276 0.00000 -0.00000 0.00000 -0.00000 -2.81276 D6 -0.73142 -0.00000 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0.00000 0.00000 0.00000 0.00262 D79 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D81 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D83 3.13258 0.00000 -0.00000 0.00000 0.00000 3.13258 D84 -0.00782 0.00000 -0.00000 0.00000 -0.00000 -0.00782 D85 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D86 -3.13369 -0.00000 -0.00000 -0.00000 -0.00000 -3.13370 D87 3.13832 -0.00000 0.00000 0.00000 0.00000 3.13832 D88 0.00275 -0.00000 -0.00000 0.00000 -0.00000 0.00275 D89 -3.03099 -0.00000 -0.00003 -0.00000 -0.00004 -3.03103 D90 0.11131 -0.00000 -0.00003 -0.00000 -0.00004 0.11127 D91 0.11595 -0.00000 -0.00004 -0.00000 -0.00004 0.11591 D92 -3.02494 -0.00000 -0.00003 -0.00000 -0.00004 -3.02497 D93 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D94 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00160 D95 -0.00007 0.00000 0.00000 -0.00000 0.00000 -0.00007 D96 -3.14016 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 -0.00000 -0.00000 0.00000 -0.00000 3.14047 D116 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13728 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.882171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743803 2.565064 2 9 0 -3.543920 -1.092410 1.743298 3 9 0 -7.012254 -1.094052 -1.394680 4 8 0 -0.864936 0.257859 -1.278690 5 7 0 -2.114360 2.041049 0.697301 6 7 0 1.541061 -1.028284 0.241954 7 7 0 -1.823961 2.732793 -0.429175 8 7 0 -3.466256 3.759412 0.714520 9 7 0 8.629829 0.991732 -1.645832 10 6 0 -1.554007 -0.222493 -0.148049 11 6 0 -0.891250 -1.574417 0.258622 12 6 0 -1.417119 0.803480 1.000092 13 6 0 -3.033841 -0.459020 -0.479766 14 6 0 -0.807057 -2.534071 -0.932222 15 6 0 0.474441 -1.399988 0.874063 16 6 0 -3.958614 -0.880216 0.471234 17 6 0 -3.520145 -0.263875 -1.771324 18 6 0 2.646804 -0.984803 1.067092 19 6 0 -5.295197 -1.101257 0.199429 20 6 0 -4.854824 -0.472591 -2.096990 21 6 0 -3.096014 2.667810 1.360370 22 6 0 2.403127 -1.339547 2.362627 23 6 0 -5.719282 -0.887643 -1.100531 24 6 0 3.942763 -0.568977 0.499841 25 6 0 -2.662330 3.750482 -0.374471 26 6 0 5.123734 -0.629047 1.248062 27 6 0 4.000788 -0.101311 -0.816977 28 6 0 6.329852 -0.228278 0.701881 29 6 0 5.202501 0.301099 -1.373929 30 6 0 6.374319 0.240204 -0.615028 31 6 0 7.622264 0.655905 -1.185754 32 1 0 -1.536901 -2.014342 1.022438 33 1 0 -0.359617 1.030090 1.143030 34 1 0 -1.830312 0.414687 1.928999 35 1 0 -0.148684 -2.126403 -1.698771 36 1 0 -1.794581 -2.698504 -1.367356 37 1 0 -0.410351 -3.498482 -0.607900 38 1 0 -1.055021 1.212141 -1.357829 39 1 0 -2.820804 0.053064 -2.534419 40 1 0 -5.976132 -1.427385 0.974959 41 1 0 -5.224454 -0.319158 -3.103428 42 1 0 -3.498498 2.302262 2.294207 43 1 0 3.089270 -1.380388 3.194721 44 1 0 -2.688826 4.508230 -1.144507 45 1 0 5.108259 -0.998459 2.266829 46 1 0 3.087410 -0.056915 -1.396459 47 1 0 7.239423 -0.279187 1.288915 48 1 0 5.238002 0.663826 -2.394678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417488 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623894 4.258238 6.295288 0.000000 5 N 5.099289 3.599488 6.180179 2.940301 0.000000 6 N 2.557119 5.302375 8.708737 3.123354 4.794815 7 N 5.967978 4.723354 6.518844 2.786881 1.353436 8 N 7.173839 4.960301 6.370160 4.795897 2.186479 9 N 9.346070 12.807421 15.782533 9.530159 11.046671 10 C 3.869288 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077865 6.358526 2.391914 3.841879 12 C 3.690868 2.944493 6.375037 2.407375 1.452379 13 C 5.021822 2.367145 4.131357 2.419988 2.912263 14 C 3.907884 4.089892 6.386862 2.813941 5.029524 15 C 1.747039 4.122791 7.828883 3.029312 4.309742 16 C 5.222600 1.354674 3.584979 3.732063 3.462105 17 C 6.261433 3.611038 3.609139 2.750460 3.658280 18 C 2.535371 6.228475 9.968433 4.402183 5.653424 19 C 6.520804 2.334647 2.342973 4.864077 4.498854 20 C 7.398280 4.104930 2.352436 4.137920 4.651515 21 C 5.973666 3.806114 6.089240 4.213100 1.340199 22 C 1.716439 5.984315 10.140367 5.146953 5.882978 23 C 7.482399 3.586292 1.341979 4.990851 4.980451 24 C 3.982001 7.607272 11.130019 5.192378 6.598482 25 C 7.103071 5.358708 6.590310 4.030714 2.090724 26 C 4.704289 8.694147 12.429100 6.560125 7.734517 27 C 4.972037 8.028693 11.072776 4.900760 6.654155 28 C 6.077263 9.966075 13.533548 7.478232 8.743831 29 C 6.288568 9.389295 12.294191 6.068338 7.800890 30 C 6.761108 10.281489 13.475475 7.269633 8.776270 31 C 8.190991 11.675600 14.740256 8.497037 10.013310 32 H 2.769561 2.323300 6.055484 3.302971 4.109181 33 H 3.307859 3.873643 7.430312 2.591605 2.073604 34 H 3.421659 2.289602 6.338427 3.353478 2.059810 35 H 4.373724 4.944149 6.947432 2.524716 5.193525 36 H 4.778760 3.913553 5.458858 3.100352 5.179617 37 H 3.806147 4.597452 7.070038 3.842747 5.940842 38 H 5.232118 4.595929 6.388155 0.976243 2.456186 39 H 6.478027 4.487078 4.492565 2.333285 3.859425 40 H 6.916149 2.572587 2.607653 5.834664 5.198116 41 H 8.356033 5.187761 2.591623 4.761095 5.448743 42 H 5.871186 3.439383 6.122852 4.886802 2.129362 43 H 2.452214 6.796233 11.098892 6.191203 6.709777 44 H 8.040883 6.359069 7.080973 4.627119 3.131971 45 H 4.434233 8.668513 12.661857 7.058901 7.991762 46 H 4.900546 7.409781 10.152777 3.966609 5.986960 47 H 6.776525 10.823507 14.525013 8.518312 9.655401 48 H 7.110703 9.865565 12.416075 6.217402 8.094091 6 7 8 9 10 6 N 0.000000 7 N 5.091118 0.000000 8 N 6.943960 2.249249 0.000000 9 N 7.608866 10.667393 12.631176 0.000000 10 C 3.221932 2.980875 4.500699 10.364758 0.000000 11 C 2.492925 4.460389 5.940390 10.043058 1.559592 12 C 3.561034 2.435276 3.608053 10.391223 1.545828 13 C 4.666333 3.413801 4.405505 11.811249 1.534891 14 C 3.026506 5.387672 7.027876 10.099274 2.552696 15 C 1.294373 4.905197 6.494148 8.864567 2.558478 16 C 5.506443 4.292006 4.672019 12.901747 2.568706 17 C 5.500310 3.695730 4.729605 12.215325 2.549987 18 C 1.380366 6.003921 7.746056 6.860265 4.438974 19 C 6.836779 5.210044 5.218855 14.201829 3.858688 20 C 6.832774 4.716166 5.267121 13.571429 3.841395 21 C 6.034437 2.196545 1.321286 12.220552 3.606517 22 C 2.310259 6.499722 7.947660 7.763660 4.817698 23 C 7.384756 5.360205 5.474089 14.481933 4.324253 24 C 2.458789 6.709684 8.583391 5.385937 5.545655 25 C 6.394144 1.319677 1.353617 11.693584 4.130881 26 C 3.742618 7.898452 9.660806 4.826412 6.834225 27 C 2.833880 6.489240 8.544438 4.828019 5.596239 28 C 4.876891 8.748250 10.576652 3.505721 7.929542 29 C 4.217165 7.495123 9.563938 3.506777 6.886750 30 C 5.069898 8.570842 10.535153 2.591270 7.955533 31 C 6.469612 9.701394 11.670394 1.157428 9.276441 32 H 3.324953 4.972411 6.095364 10.932454 2.140340 33 H 2.943029 2.741409 4.157406 9.412193 2.159263 34 H 4.036638 3.306757 3.916435 11.069190 2.190085 35 H 2.797770 5.294357 7.174474 9.316001 2.829231 36 H 4.062760 5.511808 6.988089 11.061814 2.770419 37 H 3.260696 6.392106 7.985260 10.147128 3.500217 38 H 3.783973 1.940631 4.073976 9.691638 1.941837 39 H 5.282370 3.550591 4.970838 11.523354 2.715781 40 H 7.563383 6.043111 5.768030 15.035118 4.718909 41 H 7.580675 5.294279 5.856853 13.992290 4.713363 42 H 6.379768 3.225871 2.149358 12.819428 4.014978 43 H 3.352576 7.361434 8.691598 7.730181 5.837367 44 H 7.104027 2.100444 2.149675 11.862927 4.965931 45 H 4.101940 8.321439 9.928208 5.627720 7.128783 46 H 2.453396 5.730590 7.872174 5.646261 4.809229 47 H 5.841970 9.704060 11.456517 3.487292 8.910246 48 H 4.845868 7.616768 9.747506 3.488952 7.208626 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529362 0.000000 14 C 1.531709 3.904518 3.077194 0.000000 15 C 1.508080 2.906743 3.876380 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825865 4.481564 17 C 3.570615 3.639053 1.393805 3.635757 4.923976 18 C 3.676832 4.440486 5.910917 4.280963 2.220089 19 C 4.429688 4.394152 2.446938 4.845306 5.816623 20 C 4.740554 4.799801 2.435483 4.689436 6.171572 21 C 4.906254 2.534603 3.628640 6.128203 5.434300 22 C 3.915983 4.587303 6.197996 4.752705 2.437069 23 C 5.062494 5.077511 2.789383 5.183533 6.521022 24 C 4.943357 5.555378 7.045901 5.336027 3.586067 25 C 5.647308 3.482067 4.227176 6.576377 6.158369 26 C 6.168691 6.700476 8.340283 6.599775 4.727594 27 C 5.221014 5.785681 7.051785 5.389525 4.120837 28 C 7.358864 7.821062 9.440777 7.676095 5.973975 29 C 6.581533 7.050371 8.319533 6.659435 5.504699 30 C 7.539536 7.976992 9.435077 7.705152 6.302077 31 C 8.918547 9.301084 10.737507 9.016301 7.717572 32 H 1.092618 2.820455 2.629918 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148508 2.583268 34 H 2.761980 1.088466 2.830900 4.234243 3.117342 35 H 2.165059 4.180551 3.548277 1.089608 2.745076 36 H 2.173335 4.243958 2.709035 1.091597 3.443628 37 H 2.164289 4.701712 4.017144 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778457 3.760827 39 H 3.764698 3.876367 2.128195 3.649039 4.958604 40 H 5.137196 5.075627 3.422139 5.619736 6.451420 41 H 5.626341 5.709202 3.420811 5.397534 7.033210 42 H 5.096076 2.872842 3.941511 6.406545 5.613173 43 H 4.950037 5.467470 7.200227 5.791719 3.496165 44 H 6.496048 4.465614 5.023393 7.292470 6.999137 45 H 6.352852 6.887101 8.609795 6.898042 4.855233 46 H 4.568570 5.174409 6.202558 4.638824 3.713047 47 H 8.297407 8.728764 10.425955 8.646606 6.869736 48 H 7.043966 7.472255 8.564523 6.993430 6.134778 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633064 6.826976 0.000000 19 C 1.381734 2.781346 7.990105 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758075 4.310704 6.812308 4.515535 4.990878 22 C 6.652827 7.302861 1.365150 8.000025 8.562573 23 C 2.360180 2.382279 8.642883 1.383971 1.382926 24 C 7.907556 7.806809 1.474515 9.258157 9.173351 25 C 4.882514 4.336140 7.258645 5.549840 5.060479 26 C 9.118969 9.163333 2.508883 10.482210 10.525468 27 C 8.100510 7.582983 2.482650 9.404696 8.955342 28 C 10.311681 10.155808 3.777638 11.668603 11.532144 29 C 9.419457 8.749953 3.760813 10.707181 10.112923 30 C 10.450111 9.974544 4.269021 11.774568 11.348918 31 C 11.799239 11.195632 5.702845 13.109811 12.561114 32 H 2.730341 3.847401 4.308751 3.954220 4.807956 33 H 4.129571 4.489625 3.619963 5.458294 5.741312 34 H 2.886438 4.124120 4.769279 4.158717 5.113074 35 H 4.558231 3.852404 4.094876 5.580383 5.004141 36 H 3.371887 3.011342 5.346888 4.154554 3.853848 37 H 4.539826 4.635413 4.297718 5.500926 5.579135 38 H 4.019240 2.902833 4.940679 5.075033 4.221752 39 H 3.346577 1.082517 6.628935 3.863807 2.145902 40 H 2.150235 3.863638 8.634778 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696364 4.807709 7.076393 4.381799 5.368617 43 H 7.572333 8.342216 2.208862 8.907805 9.588271 44 H 5.767004 4.884360 7.970791 6.329745 5.514286 45 H 9.243718 9.554875 2.738305 10.607384 10.889558 46 H 7.335704 6.621415 2.669118 8.596837 7.983897 47 H 11.243927 11.186313 4.651801 12.608707 12.560756 48 H 9.755781 8.829175 4.627757 10.990595 10.160965 21 22 23 24 25 21 C 0.000000 22 C 6.877789 0.000000 23 C 5.057549 8.841449 0.000000 24 C 7.794978 2.536578 9.798870 0.000000 25 C 2.090439 7.684983 5.602171 7.940365 0.000000 26 C 8.856982 3.024693 11.097466 1.399334 9.079409 27 C 7.922971 3.767709 9.755946 1.398602 7.709037 28 C 9.882706 4.405923 12.201027 2.419729 9.891835 29 C 9.052241 4.948744 10.989686 2.419708 8.645966 30 C 9.974100 5.208878 12.155778 2.794668 9.697471 31 C 11.198750 6.619081 13.430810 4.228510 10.770676 32 H 4.946471 4.216074 4.823770 5.691125 6.037478 33 H 3.196440 3.838666 6.118600 4.634780 3.873735 34 H 2.646111 4.602975 5.098843 6.028141 4.138328 35 H 6.405433 4.860643 5.737942 4.898920 6.527631 36 H 6.158859 5.777569 4.330553 6.398314 6.582418 37 H 7.007855 4.626089 5.936658 5.362713 7.594299 38 H 3.697733 5.684338 5.121584 5.621491 3.161267 39 H 4.699150 7.294511 3.367809 7.439053 4.285019 40 H 5.021378 8.493840 2.159851 9.967300 6.293851 41 H 5.777346 9.439224 2.140006 9.853112 5.529345 42 H 1.080589 6.935174 5.160583 8.175337 3.149344 43 H 7.616462 1.079278 9.812369 2.940955 8.493872 44 H 3.134861 8.510256 6.188783 8.512336 1.080665 45 H 9.031793 2.728233 11.339622 2.159880 9.482139 46 H 7.297873 4.030399 8.850734 2.142379 6.971387 47 H 10.747612 5.066259 13.191198 3.402145 10.818956 48 H 9.358000 5.889140 11.141990 3.402306 8.719170 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806909 6.140777 8.073326 7.518204 8.387591 33 H 5.729826 4.912721 6.821078 6.148469 7.004326 34 H 7.064829 6.465939 8.276926 7.770631 8.591769 35 H 6.222885 4.700711 7.165015 5.885021 7.023169 36 H 7.680244 6.374530 8.740147 7.612938 8.713950 37 H 6.504180 5.571592 7.605268 6.821124 7.746585 38 H 6.953966 5.251560 7.800869 6.323515 7.529376 39 H 8.825425 7.036161 9.710164 8.110591 9.395178 40 H 11.131889 10.222937 12.367282 11.552782 12.563540 41 H 11.230160 9.506861 12.165139 10.587600 11.875881 42 H 9.166781 8.467345 10.273052 9.652319 10.497059 43 H 2.914282 4.308205 4.247703 5.307137 5.285078 44 H 9.651532 8.130564 10.352787 8.945704 10.031798 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792683 0.000000 33 H 8.323082 3.266360 0.000000 34 H 9.955455 2.609238 1.777474 0.000000 35 H 8.269950 3.056907 4.252503 4.737692 0.000000 36 H 9.998101 2.499118 4.718429 4.534224 1.773728 37 H 9.061775 2.475841 4.855543 4.874939 1.772307 38 H 8.696797 4.038326 2.602119 3.469907 3.476143 39 H 10.547037 4.309734 4.531628 4.586278 3.548043 40 H 13.925701 4.478118 6.132917 4.635864 6.449543 41 H 13.025605 5.787440 6.596932 6.114250 5.568001 42 H 11.768262 4.909005 3.577178 2.545420 6.839460 43 H 6.624431 5.149969 4.681311 5.387638 5.914995 44 H 11.007302 6.968968 4.770271 5.190431 7.125860 45 H 4.580117 6.836569 5.939327 7.089068 6.680845 46 H 4.595369 5.573763 4.417304 5.955255 3.853113 47 H 2.673005 8.950176 7.712387 9.118732 8.180624 48 H 2.673250 8.046650 6.631958 8.289591 6.106231 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979973 4.813312 0.000000 39 H 3.160110 4.704811 2.417812 0.000000 40 H 4.958583 6.145958 6.051970 4.946065 0.000000 41 H 4.520980 6.285805 4.772438 2.497970 4.292602 42 H 6.427911 7.183837 4.527286 5.369711 4.667906 43 H 6.811900 5.585123 6.679975 8.355047 9.333331 44 H 7.265421 8.341872 3.684973 4.668808 7.108448 45 H 7.984150 6.705911 7.484044 9.328865 11.167659 46 H 5.550917 4.969964 4.332635 6.017810 9.468347 47 H 9.722248 8.513567 8.833296 10.767379 13.269055 48 H 7.862435 7.240254 6.401394 8.083125 11.894722 41 42 43 44 45 41 H 0.000000 42 H 6.243816 0.000000 43 H 10.483840 7.600758 0.000000 44 H 5.794002 4.164927 9.321540 0.000000 45 H 11.664736 9.218014 2.254588 10.136832 0.000000 46 H 8.489381 7.909546 4.778129 7.366744 4.288358 47 H 13.215238 11.089520 4.697713 11.287649 2.452658 48 H 10.532406 10.049704 6.327499 8.898144 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747196 0.0627363 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4846885091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2968. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1626 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2968. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2405 726. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000608 -0.000002691 -0.000001951 2 9 0.000000381 -0.000002018 -0.000000345 3 9 -0.000000272 0.000001175 0.000000309 4 8 -0.000000246 0.000001314 0.000000527 5 7 0.000000019 -0.000000950 0.000002817 6 7 0.000000168 -0.000000145 -0.000001351 7 7 -0.000000181 0.000000292 0.000003413 8 7 0.000000010 -0.000000905 0.000004738 9 7 -0.000000338 0.000002097 -0.000000583 10 6 -0.000000080 0.000000078 0.000000188 11 6 0.000000063 -0.000000312 -0.000001416 12 6 0.000000153 -0.000001084 0.000001229 13 6 -0.000000174 0.000000339 0.000000202 14 6 -0.000000079 0.000000921 -0.000002460 15 6 0.000000171 -0.000001019 -0.000001415 16 6 0.000000095 -0.000000657 -0.000000227 17 6 -0.000000250 0.000001716 0.000000647 18 6 0.000000190 -0.000001120 -0.000001413 19 6 0.000000210 -0.000000436 0.000000064 20 6 -0.000000414 0.000002021 0.000000522 21 6 0.000000309 -0.000001676 0.000003474 22 6 0.000000530 -0.000002434 -0.000001799 23 6 -0.000000172 0.000000922 0.000000293 24 6 0.000000114 -0.000000391 -0.000001313 25 6 -0.000000346 0.000000441 0.000004612 26 6 0.000000368 -0.000001155 -0.000001568 27 6 -0.000000160 0.000001058 -0.000000885 28 6 0.000000155 -0.000000529 -0.000001431 29 6 -0.000000263 0.000001669 -0.000000572 30 6 -0.000000097 0.000000904 -0.000000933 31 6 -0.000000352 0.000001507 -0.000000664 32 1 0.000000313 -0.000001160 -0.000001765 33 1 0.000000171 -0.000001249 0.000001270 34 1 0.000000382 -0.000002146 0.000000876 35 1 -0.000000247 0.000001788 -0.000002144 36 1 -0.000000150 0.000001368 -0.000002419 37 1 0.000000018 0.000000608 -0.000003547 38 1 -0.000000303 0.000001358 0.000001589 39 1 -0.000000508 0.000002554 0.000000705 40 1 0.000000237 -0.000001299 -0.000000252 41 1 -0.000000618 0.000003071 0.000000768 42 1 0.000000358 -0.000002595 0.000003230 43 1 0.000000685 -0.000003293 -0.000002011 44 1 -0.000000399 0.000001086 0.000005418 45 1 0.000000482 -0.000002269 -0.000001991 46 1 -0.000000278 0.000001619 -0.000000555 47 1 0.000000254 -0.000001140 -0.000001654 48 1 -0.000000520 0.000002772 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005418 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000047 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -1.86D-11 DEPred=-5.88D-11 R= 3.17D-01 Trust test= 3.17D-01 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-5.72100344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64327 0.35673 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 -0.00000 0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 -0.00000 0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 -0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 -0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 0.00000 -0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 -0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 -0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 -0.00000 0.00000 2.27442 A6 1.95759 -0.00000 -0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 -0.00000 0.00000 1.79402 A9 1.87239 -0.00000 -0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 0.00000 -0.00000 0.00000 0.00000 1.92916 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 -0.00000 -0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 -0.00000 0.00000 0.00000 1.85479 A18 1.91768 -0.00000 -0.00000 0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 -0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 -0.00000 -0.00000 0.00000 0.00000 1.94785 A22 1.89197 0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 0.00000 0.00000 -0.00000 0.00000 1.87553 A24 1.89761 0.00000 -0.00000 0.00000 0.00000 1.89761 A25 1.94246 0.00000 -0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 -0.00000 0.00000 0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 -0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 -0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 -0.00000 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3.14047 D116 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13728 -0.00000 -0.00000 -0.00000 -0.00000 3.13728 D120 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.204725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747299 -1.743815 2.565060 2 9 0 -3.543916 -1.092406 1.743302 3 9 0 -7.012262 -1.094049 -1.394662 4 8 0 -0.864938 0.257845 -1.278700 5 7 0 -2.114350 2.041048 0.697288 6 7 0 1.541058 -1.028289 0.241953 7 7 0 -1.823957 2.732782 -0.429196 8 7 0 -3.466226 3.759427 0.714514 9 7 0 8.629821 0.991760 -1.645816 10 6 0 -1.554007 -0.222500 -0.148055 11 6 0 -0.891252 -1.574424 0.258619 12 6 0 -1.417113 0.803477 1.000081 13 6 0 -3.033843 -0.459024 -0.479766 14 6 0 -0.807059 -2.534081 -0.932224 15 6 0 0.474439 -1.399996 0.874061 16 6 0 -3.958614 -0.880216 0.471239 17 6 0 -3.520152 -0.263882 -1.771322 18 6 0 2.646800 -0.984808 1.067092 19 6 0 -5.295198 -1.101253 0.199440 20 6 0 -4.854833 -0.472596 -2.096983 21 6 0 -3.095987 2.667824 1.360365 22 6 0 2.403124 -1.339556 2.362626 23 6 0 -5.719288 -0.887642 -1.100519 24 6 0 3.942758 -0.568976 0.499843 25 6 0 -2.662314 3.750481 -0.374488 26 6 0 5.123732 -0.629064 1.248059 27 6 0 4.000780 -0.101286 -0.816967 28 6 0 6.329849 -0.228287 0.701882 29 6 0 5.202493 0.301130 -1.373915 30 6 0 6.374313 0.240218 -0.615019 31 6 0 7.622257 0.655926 -1.185742 32 1 0 -1.536905 -2.014347 1.022435 33 1 0 -0.359610 1.030083 1.143017 34 1 0 -1.830306 0.414688 1.928990 35 1 0 -0.148684 -2.126416 -1.698772 36 1 0 -1.794584 -2.698511 -1.367360 37 1 0 -0.410358 -3.498492 -0.607899 38 1 0 -1.055022 1.212128 -1.357844 39 1 0 -2.820813 0.053052 -2.534421 40 1 0 -5.976131 -1.427378 0.974974 41 1 0 -5.224466 -0.319165 -3.103420 42 1 0 -3.498464 2.302286 2.294211 43 1 0 3.089266 -1.380396 3.194720 44 1 0 -2.688811 4.508224 -1.144528 45 1 0 5.108259 -0.998496 2.266819 46 1 0 3.087400 -0.056878 -1.396444 47 1 0 7.239422 -0.279210 1.288912 48 1 0 5.237991 0.663876 -2.394657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417482 0.000000 3 F 8.735696 4.677205 0.000000 4 O 4.623899 4.258238 6.295288 0.000000 5 N 5.099293 3.599492 6.180181 2.940301 0.000000 6 N 2.557119 5.302369 8.708738 3.123355 4.794805 7 N 5.967985 4.723353 6.518840 2.786878 1.353436 8 N 7.173840 4.960315 6.370182 4.795902 2.186479 9 N 9.346070 12.807410 15.782536 9.530156 11.046644 10 C 3.869290 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077864 6.358527 2.391914 3.841879 12 C 3.690872 2.944493 6.375037 2.407375 1.452379 13 C 5.021821 2.367145 4.131356 2.419989 2.912265 14 C 3.907882 4.089895 6.386868 2.813937 5.029524 15 C 1.747038 4.122786 7.828882 3.029315 4.309739 16 C 5.222596 1.354674 3.584979 3.732064 3.462108 17 C 6.261433 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228467 9.968433 4.402185 5.653415 19 C 6.520799 2.334647 2.342973 4.864077 4.498856 20 C 7.398279 4.104931 2.352436 4.137921 4.651516 21 C 5.973667 3.806128 6.089259 4.213104 1.340199 22 C 1.716439 5.984307 10.140364 5.146958 5.882975 23 C 7.482396 3.586292 1.341979 4.990851 4.980453 24 C 3.982001 7.607264 11.130019 5.192379 6.598467 25 C 7.103076 5.358714 6.590317 4.030715 2.090724 26 C 4.704288 8.694140 12.429100 6.560129 7.734511 27 C 4.972037 8.028682 11.072778 4.900754 6.654125 28 C 6.077263 9.966067 13.533550 7.478235 8.743820 29 C 6.288567 9.389284 12.294193 6.068333 7.800857 30 C 6.761108 10.281480 13.475478 7.269632 8.776248 31 C 8.190991 11.675589 14.740258 8.497035 10.013285 32 H 2.769561 2.323299 6.055480 3.302971 4.109184 33 H 3.307864 3.873643 7.430311 2.591606 2.073604 34 H 3.421661 2.289601 6.338424 3.353478 2.059810 35 H 4.373721 4.944153 6.947443 2.524713 5.193524 36 H 4.778759 3.913560 5.458866 3.100345 5.179617 37 H 3.806144 4.597454 7.070041 3.842745 5.940842 38 H 5.232125 4.595930 6.388154 0.976243 2.456185 39 H 6.478029 4.487078 4.492565 2.333285 3.859425 40 H 6.916142 2.572587 2.607652 5.834665 5.198119 41 H 8.356032 5.187761 2.591623 4.761095 5.448744 42 H 5.871184 3.439405 6.122880 4.886808 2.129362 43 H 2.452215 6.796224 11.098888 6.191209 6.709774 44 H 8.040888 6.359074 7.080978 4.627120 3.131972 45 H 4.434233 8.668507 12.661856 7.058908 7.991766 46 H 4.900546 7.409769 10.152778 3.966598 5.986919 47 H 6.776525 10.823500 14.525014 8.518317 9.655396 48 H 7.110702 9.865552 12.416078 6.217393 8.094050 6 7 8 9 10 6 N 0.000000 7 N 5.091111 0.000000 8 N 6.943948 2.249248 0.000000 9 N 7.608866 10.667371 12.631132 0.000000 10 C 3.221929 2.980873 4.500705 10.364752 0.000000 11 C 2.492925 4.460387 5.940395 10.043058 1.559592 12 C 3.561025 2.435276 3.608054 10.391204 1.545828 13 C 4.666333 3.413797 4.405518 11.811246 1.534891 14 C 3.026509 5.387667 7.027883 10.099282 2.552696 15 C 1.294373 4.905196 6.494146 8.864567 2.558478 16 C 5.506441 4.292004 4.672035 12.901741 2.568706 17 C 5.500312 3.695724 4.729620 12.215328 2.549987 18 C 1.380366 6.003917 7.746041 6.860265 4.438973 19 C 6.836778 5.210041 5.218875 14.201826 3.858688 20 C 6.832777 4.716161 5.267140 13.571433 3.841396 21 C 6.034424 2.196545 1.321286 12.220512 3.606523 22 C 2.310259 6.499724 7.947651 7.763659 4.817699 23 C 7.384757 5.360200 5.474110 14.481935 4.324253 24 C 2.458789 6.709674 8.583368 5.385937 5.545651 25 C 6.394136 1.319677 1.353617 11.693551 4.130883 26 C 3.742617 7.898453 9.660791 4.826412 6.834225 27 C 2.833881 6.489212 8.544397 4.828019 5.596231 28 C 4.876890 8.748246 10.576630 3.505720 7.929541 29 C 4.217166 7.495093 9.563892 3.506777 6.886742 30 C 5.069898 8.570824 10.535117 2.591270 7.955528 31 C 6.469612 9.701374 11.670353 1.157428 9.276435 32 H 3.324954 4.972410 6.095372 10.932455 2.140340 33 H 2.943017 2.741413 4.157402 9.412170 2.159263 34 H 4.036628 3.306757 3.916435 11.069170 2.190084 35 H 2.797772 5.294352 7.174480 9.316007 2.829231 36 H 4.062762 5.511802 6.988100 11.061820 2.770417 37 H 3.260702 6.392103 7.985267 10.147142 3.500217 38 H 3.783972 1.940628 4.073978 9.691630 1.941836 39 H 5.282373 3.550584 4.970850 11.523360 2.715781 40 H 7.563380 6.043110 5.768050 15.035113 4.718910 41 H 7.580679 5.294273 5.856871 13.992299 4.713364 42 H 6.379754 3.225871 2.149358 12.819383 4.014987 43 H 3.352576 7.361438 8.691587 7.730179 5.837368 44 H 7.104019 2.100444 2.149676 11.862894 4.965932 45 H 4.101938 8.321451 9.928206 5.627721 7.128785 46 H 2.453398 5.730549 7.872124 5.646261 4.809217 47 H 5.841969 9.704063 11.456501 3.487292 8.910247 48 H 4.845870 7.616726 9.747450 3.488951 7.208615 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529362 0.000000 14 C 1.531709 3.904518 3.077197 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391767 3.825869 4.481562 17 C 3.570615 3.639052 1.393805 3.635761 4.923978 18 C 3.676832 4.440478 5.910916 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845312 5.816620 20 C 4.740555 4.799801 2.435483 4.689441 6.171573 21 C 4.906259 2.534603 3.628654 6.128211 5.434298 22 C 3.915983 4.587301 6.197995 4.752705 2.437069 23 C 5.062495 5.077510 2.789383 5.183539 6.521022 24 C 4.943357 5.555366 7.045899 5.336030 3.586067 25 C 5.647309 3.482068 4.227181 6.576379 6.158368 26 C 6.168690 6.700471 8.340283 6.599773 4.727593 27 C 5.221016 5.785657 7.051781 5.389536 4.120838 28 C 7.358863 7.821054 9.440777 7.676096 5.973975 29 C 6.581535 7.050347 8.319529 6.659447 5.504700 30 C 7.539536 7.976975 9.435075 7.705158 6.302077 31 C 8.918547 9.301065 10.737504 9.016307 7.717572 32 H 1.092618 2.820458 2.629916 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148505 2.583265 34 H 2.761980 1.088466 2.830898 4.234243 3.117339 35 H 2.165059 4.180549 3.548283 1.089608 2.745075 36 H 2.173335 4.243958 2.709038 1.091597 3.443628 37 H 2.164289 4.701712 4.017146 1.092084 2.717123 38 H 3.225623 2.420312 2.734868 3.778454 3.760829 39 H 3.764699 3.876366 2.128195 3.649041 4.958607 40 H 5.137196 5.075627 3.422139 5.619742 6.451417 41 H 5.626342 5.709202 3.420811 5.397539 7.033212 42 H 5.096084 2.872842 3.941530 6.406558 5.613169 43 H 4.950037 5.467467 7.200226 5.791719 3.496165 44 H 6.496049 4.465614 5.023396 7.292470 6.999136 45 H 6.352850 6.887105 8.609796 6.898035 4.855231 46 H 4.568573 5.174377 6.202551 4.638842 3.713048 47 H 8.297407 8.728759 10.425955 8.646603 6.869736 48 H 7.043968 7.472225 8.564518 6.993445 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633060 6.826977 0.000000 19 C 1.381734 2.781346 7.990101 0.000000 20 C 2.750478 1.389601 8.157710 2.421299 0.000000 21 C 3.758092 4.310718 6.812293 4.515553 4.990895 22 C 6.652823 7.302862 1.365150 8.000021 8.562574 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907552 7.806811 1.474515 9.258154 9.173353 25 C 4.882520 4.336144 7.258636 5.549847 5.060485 26 C 9.118966 9.163337 2.508883 10.482207 10.525471 27 C 8.100504 7.582984 2.482650 9.404692 8.955345 28 C 10.311677 10.155812 3.777638 11.668601 11.532148 29 C 9.419451 8.749954 3.760813 10.707177 10.112927 30 C 10.450106 9.974547 4.269020 11.774565 11.348922 31 C 11.799233 11.195634 5.702845 13.109808 12.561119 32 H 2.730338 3.847398 4.308751 3.954217 4.807953 33 H 4.129571 4.489626 3.619952 5.458293 5.741313 34 H 2.886436 4.124118 4.769270 4.158714 5.113071 35 H 4.558238 3.852413 4.094875 5.580392 5.004151 36 H 3.371895 3.011343 5.346889 4.154563 3.853852 37 H 4.539828 4.635415 4.297723 5.500929 5.579138 38 H 4.019240 2.902832 4.940680 5.075033 4.221751 39 H 3.346577 1.082517 6.628940 3.863807 2.145902 40 H 2.150235 3.863638 8.634773 1.082349 3.406734 41 H 3.833451 2.163846 8.932697 3.394930 1.083091 42 H 3.696388 4.807728 7.076374 4.381827 5.368640 43 H 7.572328 8.342217 2.208862 8.907799 9.588271 44 H 5.767008 4.884363 7.970784 6.329750 5.514290 45 H 9.243716 9.554879 2.738305 10.607381 10.889561 46 H 7.335697 6.621414 2.669118 8.596832 7.983899 47 H 11.243924 11.186318 4.651801 12.608704 12.560760 48 H 9.755774 8.829176 4.627757 10.990592 10.160969 21 22 23 24 25 21 C 0.000000 22 C 6.877779 0.000000 23 C 5.057568 8.841446 0.000000 24 C 7.794954 2.536578 9.798870 0.000000 25 C 2.090439 7.684980 5.602178 7.940349 0.000000 26 C 8.856967 3.024693 11.097466 1.399334 9.079404 27 C 7.922932 3.767709 9.755946 1.398602 7.709003 28 C 9.882684 4.405923 12.201028 2.419729 9.891823 29 C 9.052199 4.948743 10.989687 2.419708 8.645927 30 C 9.974066 5.208877 12.155779 2.794668 9.697444 31 C 11.198712 6.619080 13.430811 4.228510 10.770645 32 H 4.946480 4.216074 4.823767 5.691126 6.037481 33 H 3.196435 3.838663 6.118600 4.634764 3.873736 34 H 2.646111 4.602971 5.098840 6.028128 4.138329 35 H 6.405439 4.860641 5.737952 4.898921 6.527632 36 H 6.158871 5.777569 4.330560 6.398317 6.582420 37 H 7.007862 4.626090 5.936662 5.362721 7.594301 38 H 3.697736 5.684343 5.121584 5.621489 3.161268 39 H 4.699161 7.294515 3.367809 7.439057 4.285022 40 H 5.021398 8.493834 2.159851 9.967295 6.293859 41 H 5.777362 9.439226 2.140006 9.853117 5.529351 42 H 1.080589 6.935159 5.160610 8.175310 3.149344 43 H 7.616450 1.079278 9.812366 2.940955 8.493869 44 H 3.134861 8.510256 6.188788 8.512322 1.080665 45 H 9.031789 2.728233 11.339622 2.159880 9.482145 46 H 7.297827 4.030398 8.850734 2.142379 6.971340 47 H 10.747596 5.066259 13.191199 3.402144 10.818950 48 H 9.357949 5.889139 11.141991 3.402306 8.719119 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806908 6.140778 8.073325 7.518205 8.387591 33 H 5.729820 4.912691 6.821067 6.148439 7.004305 34 H 7.064823 6.465917 8.276916 7.770607 8.591751 35 H 6.222881 4.700722 7.165014 5.885032 7.023174 36 H 7.680242 6.374539 8.740147 7.612947 8.713955 37 H 6.504180 5.571612 7.605271 6.821144 7.746597 38 H 6.953971 5.251547 7.800871 6.323501 7.529370 39 H 8.825431 7.036164 9.710171 8.110595 9.395183 40 H 11.131884 10.222932 12.367277 11.552777 12.563535 41 H 11.230165 9.506867 12.165146 10.587607 11.875888 42 H 9.166761 8.467305 10.273025 9.652275 10.497021 43 H 2.914282 4.308203 4.247702 5.307135 5.285077 44 H 9.651529 8.130530 10.352777 8.945666 10.031773 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323059 3.266362 0.000000 34 H 9.955436 2.609241 1.777474 0.000000 35 H 8.269955 3.056907 4.252498 4.737691 0.000000 36 H 9.998106 2.499119 4.718427 4.534226 1.773728 37 H 9.061788 2.475840 4.855541 4.874940 1.772307 38 H 8.696790 4.038326 2.602122 3.469907 3.476140 39 H 10.547043 4.309731 4.531629 4.586276 3.548050 40 H 13.925696 4.478115 6.132916 4.635863 6.449551 41 H 13.025613 5.787437 6.596933 6.114247 5.568012 42 H 11.768220 4.909017 3.577171 2.545420 6.839469 43 H 6.624429 5.149969 4.681308 5.387633 5.914993 44 H 11.007271 6.968970 4.770272 5.190431 7.125859 45 H 4.580117 6.836567 5.939331 7.089069 6.680836 46 H 4.595369 5.573765 4.417264 5.955227 3.853133 47 H 2.673004 8.950175 7.712382 9.118726 8.180620 48 H 2.673250 8.046652 6.631922 8.289563 6.106247 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979967 4.813310 0.000000 39 H 3.160108 4.704811 2.417811 0.000000 40 H 4.958593 6.145961 6.051970 4.946065 0.000000 41 H 4.520983 6.285808 4.772438 2.497970 4.292602 42 H 6.427930 7.183848 4.527290 5.369725 4.667935 43 H 6.811901 5.585125 6.679981 8.355051 9.333323 44 H 7.265420 8.341872 3.684972 4.668810 7.108455 45 H 7.984143 6.705902 7.484054 9.328871 11.167655 46 H 5.550931 4.969993 4.332612 6.017812 9.468342 47 H 9.722246 8.513566 8.833301 10.767386 13.269051 48 H 7.862448 7.240281 6.401373 8.083128 11.894717 41 42 43 44 45 41 H 0.000000 42 H 6.243838 0.000000 43 H 10.483842 7.600741 0.000000 44 H 5.794005 4.164927 9.321539 0.000000 45 H 11.664740 9.218004 2.254591 10.136841 0.000000 46 H 8.489387 7.909500 4.778127 7.366697 4.288358 47 H 13.215245 11.089497 4.697713 11.287647 2.452658 48 H 10.532414 10.049653 6.327496 8.898091 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747193 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4848101373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2795. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2423 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2795. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1624 970. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002729 -0.000001803 2 9 0.000000390 -0.000002041 -0.000000330 3 9 -0.000000199 0.000001180 0.000000309 4 8 -0.000000271 0.000001311 0.000000563 5 7 0.000000169 -0.000000740 0.000002609 6 7 -0.000000002 -0.000000290 -0.000001274 7 7 -0.000000112 0.000000479 0.000003459 8 7 -0.000000150 -0.000001035 0.000004772 9 7 -0.000000501 0.000002001 -0.000000510 10 6 -0.000000010 0.000000093 0.000000124 11 6 0.000000159 -0.000000406 -0.000001402 12 6 0.000000181 -0.000001169 0.000001261 13 6 -0.000000011 0.000000367 0.000000262 14 6 -0.000000102 0.000000970 -0.000002407 15 6 0.000000303 -0.000000830 -0.000001621 16 6 0.000000165 -0.000000661 -0.000000078 17 6 -0.000000393 0.000001723 0.000000425 18 6 0.000000359 -0.000000984 -0.000001477 19 6 -0.000000001 -0.000000467 -0.000000096 20 6 -0.000000360 0.000002022 0.000000556 21 6 -0.000000035 -0.000001536 0.000003541 22 6 0.000000498 -0.000002456 -0.000001878 23 6 -0.000000208 0.000000900 0.000000344 24 6 0.000000100 -0.000000392 -0.000001276 25 6 -0.000000082 0.000000165 0.000004612 26 6 0.000000153 -0.000001131 -0.000001592 27 6 -0.000000181 0.000000951 -0.000000736 28 6 0.000000135 -0.000000555 -0.000001242 29 6 -0.000000481 0.000001622 -0.000000741 30 6 -0.000000231 0.000000828 -0.000000833 31 6 0.000000183 0.000001725 -0.000000917 32 1 0.000000268 -0.000001175 -0.000001734 33 1 0.000000195 -0.000001270 0.000001237 34 1 0.000000368 -0.000002122 0.000000912 35 1 -0.000000251 0.000001776 -0.000002147 36 1 -0.000000175 0.000001361 -0.000002426 37 1 0.000000025 0.000000608 -0.000003558 38 1 -0.000000340 0.000001381 0.000001593 39 1 -0.000000508 0.000002583 0.000000707 40 1 0.000000268 -0.000001303 -0.000000230 41 1 -0.000000591 0.000003076 0.000000799 42 1 0.000000352 -0.000002636 0.000003232 43 1 0.000000683 -0.000003316 -0.000001979 44 1 -0.000000415 0.000001100 0.000005451 45 1 0.000000507 -0.000002187 -0.000001989 46 1 -0.000000253 0.000001571 -0.000000593 47 1 0.000000305 -0.000001077 -0.000001622 48 1 -0.000000473 0.000002719 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005451 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000073 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -1.64D-11 DEPred=-1.20D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.44240010D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42588 0.57412 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 -0.00000 0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.74460 0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 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0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13728 0.00000 0.00000 -0.00000 -0.00000 3.13728 D120 -0.00292 0.00000 0.00000 -0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.986648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747306 -1.743790 2.565072 2 9 0 -3.543927 -1.092405 1.743297 3 9 0 -7.012246 -1.094060 -1.394696 4 8 0 -0.864931 0.257864 -1.278680 5 7 0 -2.114368 2.041052 0.697305 6 7 0 1.541062 -1.028280 0.241959 7 7 0 -1.823960 2.732800 -0.429166 8 7 0 -3.466280 3.759403 0.714509 9 7 0 8.629831 0.991717 -1.645846 10 6 0 -1.554006 -0.222488 -0.148042 11 6 0 -0.891248 -1.574411 0.258632 12 6 0 -1.417124 0.803485 1.000099 13 6 0 -3.033838 -0.459018 -0.479765 14 6 0 -0.807055 -2.534069 -0.932210 15 6 0 0.474444 -1.399980 0.874071 16 6 0 -3.958615 -0.880215 0.471231 17 6 0 -3.520137 -0.263876 -1.771325 18 6 0 2.646807 -0.984798 1.067095 19 6 0 -5.295196 -1.101259 0.199421 20 6 0 -4.854815 -0.472595 -2.096997 21 6 0 -3.096037 2.667802 1.360361 22 6 0 2.403132 -1.339538 2.362632 23 6 0 -5.719276 -0.887647 -1.100541 24 6 0 3.942766 -0.568976 0.499840 25 6 0 -2.662339 3.750482 -0.374471 26 6 0 5.123742 -0.629069 1.248051 27 6 0 4.000785 -0.101292 -0.816972 28 6 0 6.329859 -0.228304 0.701867 29 6 0 5.202498 0.301114 -1.373927 30 6 0 6.374321 0.240197 -0.615036 31 6 0 7.622266 0.655893 -1.185766 32 1 0 -1.536899 -2.014334 1.022449 33 1 0 -0.359624 1.030099 1.143040 34 1 0 -1.830319 0.414691 1.929005 35 1 0 -0.148684 -2.126402 -1.698761 36 1 0 -1.794580 -2.698503 -1.367342 37 1 0 -0.410349 -3.498478 -0.607885 38 1 0 -1.055016 1.212147 -1.357820 39 1 0 -2.820793 0.053063 -2.534418 40 1 0 -5.976134 -1.427387 0.974949 41 1 0 -5.224440 -0.319165 -3.103437 42 1 0 -3.498530 2.302249 2.294193 43 1 0 3.089277 -1.380376 3.194725 44 1 0 -2.688831 4.508231 -1.144506 45 1 0 5.108270 -0.998497 2.266812 46 1 0 3.087403 -0.056880 -1.396446 47 1 0 7.239435 -0.279231 1.288893 48 1 0 5.237995 0.663855 -2.394671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417499 0.000000 3 F 8.735707 4.677205 0.000000 4 O 4.623890 4.258238 6.295287 0.000000 5 N 5.099291 3.599485 6.180179 2.940301 0.000000 6 N 2.557119 5.302381 8.708734 3.123350 4.794821 7 N 5.967976 4.723354 6.518851 2.786883 1.353436 8 N 7.173843 4.960289 6.370143 4.795893 2.186479 9 N 9.346070 12.807429 15.782526 9.530155 11.046686 10 C 3.869288 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077867 6.358526 2.391914 3.841879 12 C 3.690869 2.944492 6.375038 2.407375 1.452379 13 C 5.021825 2.367145 4.131357 2.419988 2.912262 14 C 3.907885 4.089890 6.386855 2.813944 5.029524 15 C 1.747039 4.122797 7.828884 3.029309 4.309744 16 C 5.222608 1.354675 3.584979 3.732063 3.462103 17 C 6.261434 3.611038 3.609139 2.750460 3.658280 18 C 2.535371 6.228484 9.968433 4.402178 5.653432 19 C 6.520812 2.334647 2.342973 4.864077 4.498852 20 C 7.398283 4.104930 2.352436 4.137920 4.651515 21 C 5.973673 3.806101 6.089223 4.213096 1.340199 22 C 1.716439 5.984326 10.140371 5.146949 5.882985 23 C 7.482405 3.586292 1.341978 4.990851 4.980451 24 C 3.982001 7.607281 11.130016 5.192374 6.598493 25 C 7.103072 5.358703 6.590306 4.030713 2.090724 26 C 4.704289 8.694160 12.429100 6.560124 7.734539 27 C 4.972037 8.028696 11.072769 4.900751 6.654155 28 C 6.077263 9.966087 13.533547 7.478231 8.743853 29 C 6.288567 9.389299 12.294183 6.068331 7.800892 30 C 6.761108 10.281498 13.475470 7.269629 8.776284 31 C 8.190991 11.675608 14.740249 8.497034 10.013324 32 H 2.769563 2.323303 6.055487 3.302972 4.109178 33 H 3.307859 3.873644 7.430312 2.591604 2.073604 34 H 3.421663 2.289602 6.338430 3.353478 2.059810 35 H 4.373724 4.944146 6.947422 2.524718 5.193526 36 H 4.778760 3.913546 5.458848 3.100358 5.179616 37 H 3.806147 4.597451 7.070032 3.842749 5.940841 38 H 5.232114 4.595929 6.388156 0.976243 2.456186 39 H 6.478026 4.487078 4.492565 2.333285 3.859426 40 H 6.916159 2.572587 2.607653 5.834664 5.198114 41 H 8.356035 5.187761 2.591623 4.761094 5.448744 42 H 5.871196 3.439364 6.122827 4.886796 2.129362 43 H 2.452215 6.796246 11.098898 6.191199 6.709783 44 H 8.040882 6.359066 7.080973 4.627119 3.131971 45 H 4.434233 8.668529 12.661860 7.058902 7.991791 46 H 4.900546 7.409780 10.152766 3.966595 5.986947 47 H 6.776526 10.823522 14.525014 8.518313 9.655430 48 H 7.110703 9.865565 12.416063 6.217393 8.094086 6 7 8 9 10 6 N 0.000000 7 N 5.091120 0.000000 8 N 6.943968 2.249249 0.000000 9 N 7.608866 10.667400 12.631202 0.000000 10 C 3.221932 2.980878 4.500693 10.364760 0.000000 11 C 2.492924 4.460391 5.940386 10.043057 1.559592 12 C 3.561040 2.435276 3.608053 10.391235 1.545828 13 C 4.666333 3.413805 4.405493 11.811247 1.534891 14 C 3.026504 5.387676 7.027869 10.099271 2.552696 15 C 1.294373 4.905197 6.494151 8.864567 2.558478 16 C 5.506446 4.292009 4.672005 12.901749 2.568706 17 C 5.500306 3.695737 4.729592 12.215317 2.549987 18 C 1.380366 6.003923 7.746069 6.860265 4.438975 19 C 6.836780 5.210048 5.218839 14.201829 3.858688 20 C 6.832770 4.716174 5.267105 13.571419 3.841395 21 C 6.034446 2.196545 1.321286 12.220578 3.606510 22 C 2.310259 6.499722 7.947673 7.763660 4.817699 23 C 7.384754 5.360211 5.474072 14.481928 4.324253 24 C 2.458789 6.709687 8.583409 5.385937 5.545656 25 C 6.394148 1.319677 1.353617 11.693600 4.130879 26 C 3.742617 7.898467 9.660840 4.826412 6.834230 27 C 2.833881 6.489232 8.544441 4.828019 5.596236 28 C 4.876890 8.748265 10.576687 3.505721 7.929547 29 C 4.217166 7.495118 9.563945 3.506777 6.886748 30 C 5.069898 8.570848 10.535176 2.591270 7.955534 31 C 6.469612 9.701401 11.670419 1.157428 9.276443 32 H 3.324953 4.972411 6.095357 10.932454 2.140340 33 H 2.943038 2.741406 4.157409 9.412208 2.159263 34 H 4.036645 3.306757 3.916435 11.069203 2.190085 35 H 2.797769 5.294361 7.174469 9.315997 2.829230 36 H 4.062759 5.511814 6.988078 11.061810 2.770419 37 H 3.260693 6.392110 7.985254 10.147121 3.500217 38 H 3.783970 1.940634 4.073973 9.691636 1.941837 39 H 5.282363 3.550598 4.970828 11.523343 2.715781 40 H 7.563385 6.043115 5.768013 15.035120 4.718909 41 H 7.580669 5.294287 5.856838 13.992277 4.713363 42 H 6.379779 3.225871 2.149358 12.819460 4.014970 43 H 3.352576 7.361433 8.691612 7.730181 5.837368 44 H 7.104029 2.100445 2.149675 11.862939 4.965931 45 H 4.101938 8.321460 9.928252 5.627721 7.128789 46 H 2.453398 5.730570 7.872160 5.646261 4.809222 47 H 5.841969 9.704081 11.456562 3.487292 8.910253 48 H 4.845870 7.616755 9.747503 3.488951 7.208621 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904519 3.077191 0.000000 15 C 1.508080 2.906746 3.876380 2.488182 0.000000 16 C 3.152118 3.094143 1.391766 3.825861 4.481568 17 C 3.570614 3.639054 1.393805 3.635753 4.923975 18 C 3.676832 4.440494 5.910918 4.280960 2.220089 19 C 4.429688 4.394152 2.446938 4.845301 5.816625 20 C 4.740553 4.799802 2.435483 4.689430 6.171571 21 C 4.906249 2.534603 3.628628 6.128195 5.434304 22 C 3.915983 4.587309 6.197999 4.752703 2.437069 23 C 5.062494 5.077512 2.789383 5.183527 6.521023 24 C 4.943356 5.555388 7.045901 5.336024 3.586066 25 C 5.647307 3.482067 4.227173 6.576376 6.158370 26 C 6.168689 6.700494 8.340286 6.599766 4.727593 27 C 5.221015 5.785682 7.051780 5.389528 4.120838 28 C 7.358863 7.821080 9.440780 7.676087 5.973975 29 C 6.581534 7.050374 8.319529 6.659437 5.504699 30 C 7.539535 7.977003 9.435076 7.705149 6.302077 31 C 8.918546 9.301095 10.737506 9.016297 7.717571 32 H 1.092618 2.820453 2.629921 2.150229 2.108304 33 H 2.801477 1.090914 3.464446 4.148511 2.583272 34 H 2.761980 1.088466 2.830901 4.234242 3.117346 35 H 2.165059 4.180553 3.548272 1.089608 2.745076 36 H 2.173335 4.243958 2.709031 1.091597 3.443627 37 H 2.164289 4.701713 4.017142 1.092084 2.717121 38 H 3.225623 2.420311 2.734869 3.778460 3.760823 39 H 3.764697 3.876368 2.128195 3.649036 4.958600 40 H 5.137197 5.075627 3.422139 5.619730 6.451424 41 H 5.626340 5.709203 3.420811 5.397529 7.033208 42 H 5.096070 2.872842 3.941494 6.406534 5.613178 43 H 4.950037 5.467475 7.200230 5.791718 3.496165 44 H 6.496048 4.465613 5.023392 7.292471 6.999137 45 H 6.352849 6.887125 8.609800 6.898029 4.855231 46 H 4.568572 5.174401 6.202549 4.638835 3.713048 47 H 8.297406 8.728786 10.425959 8.646595 6.869735 48 H 7.043967 7.472254 8.564516 6.993436 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633068 6.826972 0.000000 19 C 1.381734 2.781346 7.990109 0.000000 20 C 2.750477 1.389601 8.157705 2.421299 0.000000 21 C 3.758060 4.310691 6.812323 4.515518 4.990864 22 C 6.652835 7.302860 1.365149 8.000033 8.562574 23 C 2.360180 2.382279 8.642883 1.383971 1.382926 24 C 7.907560 7.806804 1.474515 9.258159 9.173346 25 C 4.882509 4.336138 7.258651 5.549836 5.060477 26 C 9.118976 9.163331 2.508883 10.482216 10.525465 27 C 8.100509 7.582974 2.482650 9.404693 8.955332 28 C 10.311687 10.155805 3.777638 11.668608 11.532140 29 C 9.419456 8.749943 3.760813 10.707178 10.112912 30 C 10.450113 9.974537 4.269020 11.774569 11.348910 31 C 11.799241 11.195624 5.702845 13.109812 12.561106 32 H 2.730344 3.847403 4.308751 3.954223 4.807959 33 H 4.129572 4.489625 3.619973 5.458294 5.741313 34 H 2.886439 4.124122 4.769289 4.158719 5.113076 35 H 4.558226 3.852397 4.094873 5.580376 5.004131 36 H 3.371880 3.011338 5.346886 4.154545 3.853842 37 H 4.539823 4.635410 4.297714 5.500921 5.579130 38 H 4.019240 2.902835 4.940675 5.075034 4.221754 39 H 3.346577 1.082517 6.628929 3.863807 2.145902 40 H 2.150235 3.863638 8.634783 1.082349 3.406734 41 H 3.833451 2.163846 8.932689 3.394930 1.083091 42 H 3.696342 4.807692 7.076413 4.381774 5.368596 43 H 7.572342 8.342216 2.208862 8.907813 9.588273 44 H 5.767001 4.884360 7.970795 6.329743 5.514286 45 H 9.243729 9.554875 2.738305 10.607393 10.889558 46 H 7.335699 6.621402 2.669118 8.596830 7.983885 47 H 11.243935 11.186311 4.651801 12.608714 12.560753 48 H 9.755777 8.829163 4.627757 10.990589 10.160951 21 22 23 24 25 21 C 0.000000 22 C 6.877804 0.000000 23 C 5.057533 8.841453 0.000000 24 C 7.794997 2.536578 9.798868 0.000000 25 C 2.090439 7.684988 5.602168 7.940374 0.000000 26 C 8.857016 3.024693 11.097467 1.399334 9.079433 27 C 7.922976 3.767709 9.755939 1.398602 7.709033 28 C 9.882741 4.405924 12.201027 2.419729 9.891859 29 C 9.052250 4.948743 10.989679 2.419708 8.645965 30 C 9.974124 5.208877 12.155773 2.794668 9.697484 31 C 11.198775 6.619080 13.430805 4.228510 10.770691 32 H 4.946463 4.216075 4.823773 5.691125 6.037475 33 H 3.196445 3.838672 6.118601 4.634792 3.873735 34 H 2.646111 4.602984 5.098845 6.028153 4.138328 35 H 6.405428 4.860641 5.737932 4.898916 6.527631 36 H 6.158847 5.777568 4.330545 6.398312 6.582417 37 H 7.007848 4.626086 5.936653 5.362708 7.594298 38 H 3.697730 5.684334 5.121586 5.621488 3.161267 39 H 4.699141 7.294507 3.367809 7.439044 4.285018 40 H 5.021362 8.493850 2.159851 9.967305 6.293846 41 H 5.777332 9.439223 2.140006 9.853105 5.529344 42 H 1.080589 6.935194 5.160559 8.175361 3.149344 43 H 7.616478 1.079278 9.812374 2.940955 8.493877 44 H 3.134861 8.510259 6.188782 8.512343 1.080665 45 H 9.031836 2.728234 11.339626 2.159880 9.482170 46 H 7.297863 4.030397 8.850725 2.142379 6.971368 47 H 10.747655 5.066260 13.191200 3.402145 10.818988 48 H 9.358000 5.889139 11.141980 3.402306 8.719160 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806908 6.140778 8.073325 7.518204 8.387590 33 H 5.729848 4.912724 6.821099 6.148475 7.004341 34 H 7.064849 6.465942 8.276945 7.770636 8.591782 35 H 6.222876 4.700715 7.165007 5.885024 7.023165 36 H 7.680236 6.374533 8.740139 7.612940 8.713947 37 H 6.504165 5.571597 7.605255 6.821127 7.746579 38 H 6.953969 5.251549 7.800872 6.323506 7.529374 39 H 8.825418 7.036148 9.710157 8.110578 9.395167 40 H 11.131897 10.222936 12.367289 11.552781 12.563543 41 H 11.230154 9.506849 12.165132 10.587587 11.875870 42 H 9.166821 8.467355 10.273093 9.652334 10.497088 43 H 2.914283 4.308203 4.247703 5.307136 5.285077 44 H 9.651553 8.130557 10.352808 8.945700 10.031808 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792683 0.000000 33 H 8.323096 3.266357 0.000000 34 H 9.955468 2.609235 1.777474 0.000000 35 H 8.269946 3.056907 4.252508 4.737693 0.000000 36 H 9.998097 2.499118 4.718431 4.534222 1.773728 37 H 9.061769 2.475841 4.855545 4.874939 1.772307 38 H 8.696796 4.038325 2.602117 3.469906 3.476145 39 H 10.547026 4.309735 4.531628 4.586280 3.548036 40 H 13.925704 4.478121 6.132917 4.635866 6.449536 41 H 13.025593 5.787443 6.596932 6.114252 5.567990 42 H 11.768293 4.908994 3.577185 2.545420 6.839451 43 H 6.624430 5.149970 4.681315 5.387647 5.914993 44 H 11.007313 6.968966 4.770270 5.190431 7.125861 45 H 4.580118 6.836567 5.939355 7.089093 6.680832 46 H 4.595369 5.573765 4.417296 5.955250 3.853126 47 H 2.673005 8.950174 7.712413 9.118756 8.180613 48 H 2.673250 8.046651 6.631958 8.289591 6.106238 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979979 4.813313 0.000000 39 H 3.160110 4.704808 2.417814 0.000000 40 H 4.958574 6.145953 6.051970 4.946065 0.000000 41 H 4.520975 6.285800 4.772441 2.497970 4.292602 42 H 6.427893 7.183826 4.527282 5.369697 4.667880 43 H 6.811900 5.585121 6.679970 8.355043 9.333343 44 H 7.265422 8.341872 3.684973 4.668810 7.108446 45 H 7.984137 6.705889 7.484051 9.328861 11.167671 46 H 5.550927 4.969980 4.332616 6.017795 9.468342 47 H 9.722237 8.513549 8.833302 10.767373 13.269065 48 H 7.862441 7.240263 6.401381 8.083110 11.894718 41 42 43 44 45 41 H 0.000000 42 H 6.243796 0.000000 43 H 10.483840 7.600782 0.000000 44 H 5.794003 4.164927 9.321542 0.000000 45 H 11.664732 9.218064 2.254592 10.136861 0.000000 46 H 8.489367 7.909540 4.778127 7.366722 4.288358 47 H 13.215232 11.089570 4.697715 11.287679 2.452658 48 H 10.532389 10.049709 6.327496 8.898130 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747197 0.0627363 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4846657315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000001 0.000000 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3542 235. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2323 1826. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002746 -0.000001993 2 9 0.000000399 -0.000001998 -0.000000428 3 9 -0.000000269 0.000001180 0.000000323 4 8 -0.000000279 0.000001305 0.000000539 5 7 -0.000000083 -0.000000835 0.000002608 6 7 0.000000166 -0.000000238 -0.000001293 7 7 -0.000000197 0.000000330 0.000003312 8 7 0.000000077 -0.000000819 0.000004803 9 7 -0.000000355 0.000002101 -0.000000544 10 6 0.000000007 0.000000022 0.000000188 11 6 0.000000094 -0.000000228 -0.000001424 12 6 0.000000178 -0.000001148 0.000001186 13 6 -0.000000082 0.000000397 0.000000177 14 6 -0.000000062 0.000000912 -0.000002463 15 6 0.000000194 -0.000000944 -0.000001413 16 6 0.000000165 -0.000000720 0.000000088 17 6 -0.000000329 0.000001740 0.000000519 18 6 0.000000211 -0.000001037 -0.000001522 19 6 0.000000055 -0.000000439 -0.000000037 20 6 -0.000000430 0.000002008 0.000000557 21 6 0.000000288 -0.000001628 0.000003608 22 6 0.000000542 -0.000002432 -0.000001790 23 6 -0.000000127 0.000000940 0.000000228 24 6 0.000000147 -0.000000410 -0.000001297 25 6 -0.000000288 0.000000201 0.000004638 26 6 0.000000247 -0.000001163 -0.000001630 27 6 -0.000000166 0.000001009 -0.000000742 28 6 0.000000129 -0.000000522 -0.000001413 29 6 -0.000000236 0.000001668 -0.000000608 30 6 -0.000000143 0.000000907 -0.000000919 31 6 -0.000000275 0.000001522 -0.000000752 32 1 0.000000264 -0.000001191 -0.000001738 33 1 0.000000182 -0.000001234 0.000001291 34 1 0.000000345 -0.000002198 0.000000915 35 1 -0.000000253 0.000001786 -0.000002134 36 1 -0.000000165 0.000001353 -0.000002431 37 1 0.000000027 0.000000609 -0.000003552 38 1 -0.000000299 0.000001410 0.000001594 39 1 -0.000000510 0.000002554 0.000000713 40 1 0.000000247 -0.000001300 -0.000000243 41 1 -0.000000596 0.000003073 0.000000808 42 1 0.000000347 -0.000002603 0.000003262 43 1 0.000000696 -0.000003285 -0.000001982 44 1 -0.000000402 0.000001082 0.000005421 45 1 0.000000482 -0.000002237 -0.000001978 46 1 -0.000000284 0.000001595 -0.000000579 47 1 0.000000272 -0.000001101 -0.000001647 48 1 -0.000000498 0.000002750 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005421 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000034 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -1.36D-12 DEPred=-2.99D-11 R= 4.57D-02 Trust test= 4.57D-02 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.26112021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70610 0.29390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 -0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 -0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 0.00000 -0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00162 D80 -3.13980 0.00000 -0.00000 0.00000 -0.00000 -3.13980 D81 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D82 -3.14096 0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D83 3.13258 -0.00000 -0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 -0.00000 -0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 -0.00000 -0.00000 -0.00000 -0.00000 0.00187 D86 -3.13369 0.00000 0.00000 -0.00000 -0.00000 -3.13369 D87 3.13832 -0.00000 -0.00000 0.00000 -0.00000 3.13832 D88 0.00275 -0.00000 -0.00000 -0.00000 -0.00000 0.00275 D89 -3.03101 0.00000 -0.00000 -0.00001 -0.00001 -3.03102 D90 0.11129 0.00000 -0.00000 -0.00001 -0.00001 0.11129 D91 0.11593 0.00000 -0.00000 -0.00001 -0.00001 0.11592 D92 -3.02496 0.00000 -0.00000 -0.00001 -0.00001 -3.02496 D93 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D94 0.00160 -0.00000 0.00000 -0.00000 0.00000 0.00160 D95 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D96 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14100 -0.00000 -0.00000 -0.00000 -0.00000 3.14100 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 -0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 0.00000 -0.00000 0.00000 -3.13575 D102 0.01326 0.00000 0.00000 -0.00000 -0.00000 0.01326 D103 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D104 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D105 3.13684 -0.00000 -0.00000 0.00000 -0.00000 3.13684 D106 -0.00299 -0.00000 -0.00000 0.00000 -0.00000 -0.00299 D107 -0.00406 -0.00000 -0.00000 0.00000 0.00000 -0.00406 D108 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D109 -0.00278 0.00000 -0.00000 0.00000 0.00000 -0.00278 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D112 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D113 0.00066 0.00000 -0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 0.00000 0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D117 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D120 -0.00292 -0.00000 -0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.863534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743800 2.565066 2 9 0 -3.543921 -1.092409 1.743298 3 9 0 -7.012254 -1.094056 -1.394681 4 8 0 -0.864935 0.257858 -1.278689 5 7 0 -2.114361 2.041050 0.697299 6 7 0 1.541061 -1.028284 0.241956 7 7 0 -1.823960 2.732792 -0.429178 8 7 0 -3.466255 3.759415 0.714515 9 7 0 8.629829 0.991732 -1.645833 10 6 0 -1.554007 -0.222493 -0.148049 11 6 0 -0.891250 -1.574417 0.258624 12 6 0 -1.417120 0.803481 1.000091 13 6 0 -3.033841 -0.459021 -0.479766 14 6 0 -0.807056 -2.534072 -0.932219 15 6 0 0.474441 -1.399986 0.874065 16 6 0 -3.958615 -0.880217 0.471234 17 6 0 -3.520145 -0.263877 -1.771324 18 6 0 2.646804 -0.984801 1.067093 19 6 0 -5.295197 -1.101259 0.199429 20 6 0 -4.854824 -0.472594 -2.096991 21 6 0 -3.096014 2.667812 1.360366 22 6 0 2.403128 -1.339544 2.362629 23 6 0 -5.719282 -0.887645 -1.100532 24 6 0 3.942763 -0.568976 0.499841 25 6 0 -2.662328 3.750483 -0.374475 26 6 0 5.123736 -0.629059 1.248058 27 6 0 4.000785 -0.101298 -0.816973 28 6 0 6.329854 -0.228290 0.701876 29 6 0 5.202498 0.301111 -1.373925 30 6 0 6.374318 0.240204 -0.615028 31 6 0 7.622264 0.655905 -1.185755 32 1 0 -1.536901 -2.014341 1.022440 33 1 0 -0.359619 1.030091 1.143031 34 1 0 -1.830315 0.414688 1.928999 35 1 0 -0.148685 -2.126405 -1.698769 36 1 0 -1.794581 -2.698506 -1.367353 37 1 0 -0.410351 -3.498483 -0.607895 38 1 0 -1.055020 1.212140 -1.357830 39 1 0 -2.820804 0.053062 -2.534419 40 1 0 -5.976132 -1.427387 0.974959 41 1 0 -5.224453 -0.319162 -3.103429 42 1 0 -3.498500 2.302266 2.294204 43 1 0 3.089271 -1.380383 3.194723 44 1 0 -2.688823 4.508229 -1.144511 45 1 0 5.108262 -0.998481 2.266821 46 1 0 3.087405 -0.056893 -1.396451 47 1 0 7.239427 -0.279209 1.288907 48 1 0 5.237997 0.663848 -2.394670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417489 0.000000 3 F 8.735701 4.677205 0.000000 4 O 4.623894 4.258238 6.295288 0.000000 5 N 5.099290 3.599489 6.180179 2.940301 0.000000 6 N 2.557119 5.302375 8.708736 3.123353 4.794815 7 N 5.967978 4.723355 6.518846 2.786880 1.353436 8 N 7.173839 4.960304 6.370164 4.795897 2.186479 9 N 9.346070 12.807421 15.782533 9.530158 11.046671 10 C 3.869288 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077865 6.358526 2.391914 3.841879 12 C 3.690869 2.944492 6.375037 2.407375 1.452379 13 C 5.021823 2.367145 4.131357 2.419989 2.912263 14 C 3.907884 4.089891 6.386861 2.813941 5.029524 15 C 1.747039 4.122791 7.828883 3.029311 4.309742 16 C 5.222601 1.354674 3.584980 3.732063 3.462106 17 C 6.261433 3.611038 3.609139 2.750460 3.658280 18 C 2.535371 6.228475 9.968433 4.402182 5.653425 19 C 6.520805 2.334647 2.342973 4.864077 4.498855 20 C 7.398280 4.104930 2.352436 4.137921 4.651515 21 C 5.973668 3.806116 6.089242 4.213100 1.340199 22 C 1.716439 5.984316 10.140367 5.146953 5.882979 23 C 7.482400 3.586292 1.341979 4.990851 4.980452 24 C 3.982001 7.607272 11.130018 5.192377 6.598482 25 C 7.103071 5.358710 6.590313 4.030714 2.090724 26 C 4.704288 8.694149 12.429100 6.560126 7.734524 27 C 4.972037 8.028691 11.072775 4.900756 6.654148 28 C 6.077263 9.966077 13.533549 7.478233 8.743837 29 C 6.288568 9.389293 12.294189 6.068335 7.800883 30 C 6.761108 10.281490 13.475475 7.269632 8.776270 31 C 8.190991 11.675600 14.740255 8.497036 10.013310 32 H 2.769562 2.323299 6.055484 3.302971 4.109181 33 H 3.307859 3.873643 7.430312 2.591605 2.073604 34 H 3.421661 2.289601 6.338426 3.353478 2.059810 35 H 4.373724 4.944148 6.947431 2.524716 5.193525 36 H 4.778760 3.913551 5.458857 3.100353 5.179617 37 H 3.806147 4.597451 7.070037 3.842747 5.940842 38 H 5.232118 4.595929 6.388156 0.976243 2.456185 39 H 6.478027 4.487078 4.492565 2.333285 3.859424 40 H 6.916149 2.572587 2.607653 5.834665 5.198117 41 H 8.356033 5.187761 2.591623 4.761095 5.448743 42 H 5.871188 3.439386 6.122854 4.886802 2.129362 43 H 2.452215 6.796234 11.098892 6.191203 6.709778 44 H 8.040882 6.359071 7.080977 4.627119 3.131971 45 H 4.434233 8.668516 12.661858 7.058904 7.991773 46 H 4.900546 7.409777 10.152774 3.966602 5.986946 47 H 6.776525 10.823510 14.525014 8.518314 9.655410 48 H 7.110703 9.865562 12.416073 6.217397 8.094080 6 7 8 9 10 6 N 0.000000 7 N 5.091117 0.000000 8 N 6.943960 2.249249 0.000000 9 N 7.608866 10.667392 12.631174 0.000000 10 C 3.221932 2.980875 4.500699 10.364758 0.000000 11 C 2.492925 4.460389 5.940391 10.043058 1.559592 12 C 3.561035 2.435276 3.608053 10.391224 1.545828 13 C 4.666333 3.413801 4.405506 11.811248 1.534891 14 C 3.026506 5.387672 7.027876 10.099274 2.552696 15 C 1.294373 4.905196 6.494148 8.864567 2.558478 16 C 5.506443 4.292007 4.672022 12.901747 2.568706 17 C 5.500310 3.695730 4.729606 12.215325 2.549987 18 C 1.380366 6.003920 7.746056 6.860265 4.438974 19 C 6.836779 5.210046 5.218859 14.201829 3.858688 20 C 6.832774 4.716167 5.267123 13.571428 3.841395 21 C 6.034437 2.196545 1.321286 12.220551 3.606517 22 C 2.310259 6.499721 7.947661 7.763660 4.817699 23 C 7.384756 5.360206 5.474093 14.481933 4.324253 24 C 2.458789 6.709683 8.583390 5.385937 5.545655 25 C 6.394143 1.319677 1.353617 11.693582 4.130881 26 C 3.742617 7.898458 9.660813 4.826412 6.834227 27 C 2.833880 6.489230 8.544428 4.828019 5.596237 28 C 4.876890 8.748255 10.576658 3.505721 7.929544 29 C 4.217166 7.495114 9.563928 3.506777 6.886748 30 C 5.069898 8.570840 10.535151 2.591270 7.955533 31 C 6.469612 9.701393 11.670392 1.157428 9.276441 32 H 3.324953 4.972410 6.095365 10.932454 2.140340 33 H 2.943030 2.741409 4.157405 9.412194 2.159263 34 H 4.036639 3.306757 3.916435 11.069192 2.190085 35 H 2.797770 5.294356 7.174474 9.316001 2.829230 36 H 4.062760 5.511809 6.988090 11.061814 2.770419 37 H 3.260695 6.392106 7.985261 10.147127 3.500217 38 H 3.783972 1.940630 4.073975 9.691637 1.941837 39 H 5.282369 3.550590 4.970838 11.523353 2.715782 40 H 7.563383 6.043113 5.768034 15.035118 4.718909 41 H 7.580675 5.294280 5.856855 13.992289 4.713363 42 H 6.379769 3.225871 2.149358 12.819428 4.014979 43 H 3.352576 7.361434 8.691598 7.730181 5.837367 44 H 7.104026 2.100444 2.149675 11.862923 4.965931 45 H 4.101938 8.321449 9.928221 5.627721 7.128786 46 H 2.453397 5.730573 7.872156 5.646261 4.809224 47 H 5.841969 9.704069 11.456528 3.487292 8.910249 48 H 4.845869 7.616754 9.747491 3.488952 7.208622 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529362 0.000000 14 C 1.531709 3.904518 3.077194 0.000000 15 C 1.508080 2.906743 3.876380 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825864 4.481564 17 C 3.570615 3.639053 1.393805 3.635757 4.923976 18 C 3.676832 4.440487 5.910917 4.280962 2.220089 19 C 4.429688 4.394152 2.446938 4.845305 5.816623 20 C 4.740554 4.799801 2.435483 4.689436 6.171572 21 C 4.906254 2.534603 3.628641 6.128203 5.434301 22 C 3.915983 4.587304 6.197996 4.752704 2.437069 23 C 5.062494 5.077511 2.789383 5.183532 6.521022 24 C 4.943356 5.555379 7.045901 5.336027 3.586067 25 C 5.647308 3.482067 4.227177 6.576378 6.158369 26 C 6.168690 6.700482 8.340285 6.599771 4.727593 27 C 5.221015 5.785676 7.051783 5.389528 4.120838 28 C 7.358863 7.821067 9.440778 7.676092 5.973975 29 C 6.581534 7.050367 8.319532 6.659438 5.504699 30 C 7.539536 7.976993 9.435077 7.705152 6.302077 31 C 8.918547 9.301085 10.737507 9.016300 7.717572 32 H 1.092618 2.820455 2.629919 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148508 2.583268 34 H 2.761980 1.088466 2.830899 4.234243 3.117343 35 H 2.165059 4.180551 3.548276 1.089608 2.745076 36 H 2.173335 4.243958 2.709035 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717122 38 H 3.225623 2.420312 2.734869 3.778457 3.760826 39 H 3.764699 3.876367 2.128195 3.649039 4.958604 40 H 5.137196 5.075627 3.422139 5.619735 6.451420 41 H 5.626341 5.709202 3.420811 5.397534 7.033210 42 H 5.096077 2.872842 3.941513 6.406546 5.613174 43 H 4.950037 5.467470 7.200227 5.791719 3.496165 44 H 6.496048 4.465614 5.023395 7.292470 6.999136 45 H 6.352850 6.887111 8.609797 6.898035 4.855231 46 H 4.568572 5.174399 6.202554 4.638832 3.713047 47 H 8.297407 8.728771 10.425957 8.646601 6.869736 48 H 7.043967 7.472249 8.564520 6.993435 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633064 6.826975 0.000000 19 C 1.381734 2.781346 7.990105 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758078 4.310704 6.812309 4.515537 4.990880 22 C 6.652828 7.302861 1.365150 8.000026 8.562574 23 C 2.360180 2.382279 8.642883 1.383971 1.382926 24 C 7.907557 7.806808 1.474515 9.258157 9.173350 25 C 4.882516 4.336141 7.258644 5.549843 5.060482 26 C 9.118971 9.163334 2.508883 10.482211 10.525468 27 C 8.100509 7.582981 2.482649 9.404694 8.955340 28 C 10.311682 10.155809 3.777638 11.668604 11.532144 29 C 9.419455 8.749951 3.760813 10.707179 10.112921 30 C 10.450111 9.974543 4.269021 11.774568 11.348918 31 C 11.799239 11.195631 5.702845 13.109811 12.561114 32 H 2.730340 3.847401 4.308751 3.954219 4.807956 33 H 4.129571 4.489626 3.619964 5.458293 5.741313 34 H 2.886437 4.124119 4.769281 4.158715 5.113073 35 H 4.558230 3.852404 4.094875 5.580382 5.004140 36 H 3.371886 3.011342 5.346888 4.154553 3.853848 37 H 4.539825 4.635413 4.297717 5.500925 5.579135 38 H 4.019241 2.902834 4.940678 5.075034 4.221753 39 H 3.346577 1.082517 6.628935 3.863807 2.145902 40 H 2.150235 3.863638 8.634778 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696366 4.807710 7.076395 4.381801 5.368617 43 H 7.572334 8.342216 2.208862 8.907805 9.588272 44 H 5.767006 4.884361 7.970790 6.329748 5.514289 45 H 9.243721 9.554876 2.738305 10.607386 10.889559 46 H 7.335701 6.621411 2.669118 8.596834 7.983894 47 H 11.243929 11.186314 4.651801 12.608708 12.560757 48 H 9.755779 8.829172 4.627757 10.990593 10.160962 21 22 23 24 25 21 C 0.000000 22 C 6.877790 0.000000 23 C 5.057552 8.841449 0.000000 24 C 7.794978 2.536578 9.798869 0.000000 25 C 2.090439 7.684982 5.602174 7.940364 0.000000 26 C 8.856989 3.024693 11.097466 1.399334 9.079415 27 C 7.922963 3.767709 9.755944 1.398602 7.709027 28 C 9.882712 4.405923 12.201028 2.419729 9.891840 29 C 9.052234 4.948743 10.989684 2.419708 8.645956 30 C 9.974100 5.208877 12.155777 2.794668 9.697469 31 C 11.198750 6.619080 13.430809 4.228510 10.770674 32 H 4.946472 4.216075 4.823770 5.691125 6.037478 33 H 3.196439 3.838666 6.118600 4.634781 3.873735 34 H 2.646111 4.602978 5.098842 6.028143 4.138328 35 H 6.405433 4.860642 5.737941 4.898919 6.527631 36 H 6.158860 5.777568 4.330552 6.398314 6.582419 37 H 7.007855 4.626088 5.936658 5.362712 7.594299 38 H 3.697733 5.684337 5.121585 5.621490 3.161266 39 H 4.699150 7.294511 3.367809 7.439052 4.285019 40 H 5.021381 8.493841 2.159851 9.967300 6.293854 41 H 5.777347 9.439224 2.140006 9.853112 5.529347 42 H 1.080589 6.935176 5.160585 8.175338 3.149344 43 H 7.616463 1.079278 9.812369 2.940955 8.493871 44 H 3.134861 8.510255 6.188786 8.512334 1.080665 45 H 9.031806 2.728233 11.339623 2.159880 9.482151 46 H 7.297858 4.030398 8.850732 2.142379 6.971368 47 H 10.747623 5.066259 13.191199 3.402145 10.818965 48 H 9.357987 5.889139 11.141988 3.402306 8.719154 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806908 6.140777 8.073325 7.518204 8.387591 33 H 5.729833 4.912716 6.821084 6.148465 7.004328 34 H 7.064836 6.465936 8.276932 7.770628 8.591771 35 H 6.222881 4.700715 7.165012 5.885025 7.023169 36 H 7.680240 6.374534 8.740144 7.612941 8.713950 37 H 6.504173 5.571598 7.605263 6.821128 7.746584 38 H 6.953969 5.251554 7.800871 6.323509 7.529375 39 H 8.825425 7.036158 9.710165 8.110589 9.395177 40 H 11.131890 10.222935 12.367283 11.552780 12.563540 41 H 11.230160 9.506859 12.165139 10.587599 11.875880 42 H 9.166789 8.467338 10.273059 9.652313 10.497060 43 H 2.914282 4.308204 4.247703 5.307136 5.285078 44 H 9.651538 8.130552 10.352791 8.945693 10.031795 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792683 0.000000 33 H 8.323083 3.266359 0.000000 34 H 9.955457 2.609238 1.777474 0.000000 35 H 8.269950 3.056907 4.252503 4.737692 0.000000 36 H 9.998101 2.499118 4.718430 4.534224 1.773728 37 H 9.061774 2.475841 4.855543 4.874939 1.772307 38 H 8.696796 4.038326 2.602120 3.469906 3.476143 39 H 10.547036 4.309734 4.531628 4.586277 3.548043 40 H 13.925701 4.478117 6.132916 4.635863 6.449542 41 H 13.025604 5.787440 6.596933 6.114249 5.568000 42 H 11.768262 4.909006 3.577178 2.545420 6.839460 43 H 6.624431 5.149969 4.681310 5.387640 5.914995 44 H 11.007298 6.968968 4.770271 5.190431 7.125859 45 H 4.580118 6.836568 5.939338 7.089078 6.680839 46 H 4.595369 5.573764 4.417293 5.955247 3.853123 47 H 2.673005 8.950175 7.712396 9.118741 8.180619 48 H 2.673250 8.046651 6.631951 8.289586 6.106237 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979974 4.813312 0.000000 39 H 3.160112 4.704811 2.417813 0.000000 40 H 4.958582 6.145957 6.051971 4.946065 0.000000 41 H 4.520980 6.285806 4.772439 2.497970 4.292602 42 H 6.427912 7.183838 4.527286 5.369711 4.667909 43 H 6.811900 5.585123 6.679974 8.355047 9.333332 44 H 7.265422 8.341872 3.684972 4.668809 7.108452 45 H 7.984144 6.705900 7.484049 9.328866 11.167662 46 H 5.550924 4.969976 4.332623 6.017807 9.468344 47 H 9.722244 8.513559 8.833300 10.767380 13.269057 48 H 7.862440 7.240262 6.401385 8.083122 11.894720 41 42 43 44 45 41 H 0.000000 42 H 6.243816 0.000000 43 H 10.483841 7.600760 0.000000 44 H 5.794004 4.164927 9.321538 0.000000 45 H 11.664736 9.218028 2.254590 10.136843 0.000000 46 H 8.489379 7.909532 4.778127 7.366724 4.288358 47 H 13.215238 11.089531 4.697714 11.287658 2.452658 48 H 10.532403 10.049693 6.327497 8.898126 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747195 0.0627363 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4846455741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3500 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3329 561. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000591 -0.000002685 -0.000001916 2 9 0.000000381 -0.000002029 -0.000000296 3 9 -0.000000218 0.000001180 0.000000324 4 8 -0.000000276 0.000001307 0.000000541 5 7 0.000000054 -0.000000875 0.000002820 6 7 0.000000081 -0.000000185 -0.000001339 7 7 -0.000000143 0.000000339 0.000003425 8 7 -0.000000086 -0.000000966 0.000004767 9 7 -0.000000336 0.000002084 -0.000000592 10 6 -0.000000030 0.000000091 0.000000173 11 6 0.000000092 -0.000000349 -0.000001406 12 6 0.000000168 -0.000001100 0.000001247 13 6 -0.000000101 0.000000354 0.000000185 14 6 -0.000000083 0.000000950 -0.000002450 15 6 0.000000213 -0.000000973 -0.000001474 16 6 0.000000052 -0.000000658 -0.000000236 17 6 -0.000000292 0.000001709 0.000000592 18 6 0.000000196 -0.000001085 -0.000001473 19 6 0.000000159 -0.000000442 0.000000017 20 6 -0.000000408 0.000002011 0.000000558 21 6 0.000000221 -0.000001678 0.000003491 22 6 0.000000531 -0.000002462 -0.000001758 23 6 -0.000000200 0.000000916 0.000000298 24 6 0.000000132 -0.000000376 -0.000001320 25 6 -0.000000256 0.000000397 0.000004592 26 6 0.000000357 -0.000001154 -0.000001577 27 6 -0.000000153 0.000001052 -0.000000867 28 6 0.000000172 -0.000000517 -0.000001467 29 6 -0.000000242 0.000001667 -0.000000566 30 6 -0.000000094 0.000000898 -0.000000929 31 6 -0.000000399 0.000001505 -0.000000629 32 1 0.000000319 -0.000001167 -0.000001763 33 1 0.000000174 -0.000001260 0.000001261 34 1 0.000000388 -0.000002121 0.000000869 35 1 -0.000000253 0.000001780 -0.000002140 36 1 -0.000000150 0.000001367 -0.000002420 37 1 0.000000016 0.000000608 -0.000003549 38 1 -0.000000306 0.000001343 0.000001593 39 1 -0.000000498 0.000002566 0.000000710 40 1 0.000000246 -0.000001299 -0.000000252 41 1 -0.000000613 0.000003073 0.000000770 42 1 0.000000363 -0.000002595 0.000003198 43 1 0.000000690 -0.000003302 -0.000001999 44 1 -0.000000404 0.000001100 0.000005417 45 1 0.000000488 -0.000002261 -0.000001982 46 1 -0.000000279 0.000001612 -0.000000563 47 1 0.000000251 -0.000001132 -0.000001655 48 1 -0.000000513 0.000002760 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005417 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000049 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 3.41D-11 DEPred=-6.86D-12 R=-4.97D+00 Trust test=-4.97D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-5.39978264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 -0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 -0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 -0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89922 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 -0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 -0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A40 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 0.00000 0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 0.00000 0.00000 0.00000 0.00000 2.13087 A43 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A46 2.07484 -0.00000 0.00000 0.00000 0.00000 2.07484 A47 2.20837 0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 -0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 -0.00000 0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 -0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A55 2.14383 -0.00000 0.00000 0.00000 0.00000 2.14383 A56 2.21122 -0.00000 0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 -0.00000 0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 0.00000 0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 -0.00000 0.00000 -0.00000 -0.00000 2.13127 A63 2.12228 0.00000 0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10034 A75 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09935 A77 2.09339 0.00000 0.00000 0.00000 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D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.981358D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747311 -1.743789 2.565084 2 9 0 -3.543932 -1.092387 1.743305 3 9 0 -7.012244 -1.094065 -1.394696 4 8 0 -0.864927 0.257848 -1.278681 5 7 0 -2.114363 2.041055 0.697289 6 7 0 1.541059 -1.028280 0.241968 7 7 0 -1.823950 2.732795 -0.429186 8 7 0 -3.466274 3.759407 0.714474 9 7 0 8.629818 0.991742 -1.645847 10 6 0 -1.554004 -0.222493 -0.148039 11 6 0 -0.891250 -1.574414 0.258646 12 6 0 -1.417122 0.803490 1.000094 13 6 0 -3.033837 -0.459022 -0.479763 14 6 0 -0.807059 -2.534081 -0.932188 15 6 0 0.474443 -1.399981 0.874084 16 6 0 -3.958617 -0.880208 0.471236 17 6 0 -3.520132 -0.263892 -1.771325 18 6 0 2.646806 -0.984800 1.067100 19 6 0 -5.295198 -1.101252 0.199424 20 6 0 -4.854810 -0.472611 -2.096999 21 6 0 -3.096035 2.667810 1.360336 22 6 0 2.403137 -1.339538 2.362638 23 6 0 -5.719274 -0.887652 -1.100541 24 6 0 3.942763 -0.568975 0.499842 25 6 0 -2.662328 3.750479 -0.374502 26 6 0 5.123753 -0.629142 1.248025 27 6 0 4.000766 -0.101213 -0.816944 28 6 0 6.329869 -0.228371 0.701841 29 6 0 5.202477 0.301199 -1.373898 30 6 0 6.374313 0.240210 -0.615034 31 6 0 7.622256 0.655913 -1.185764 32 1 0 -1.536902 -2.014329 1.022467 33 1 0 -0.359621 1.030102 1.143035 34 1 0 -1.830319 0.414703 1.929002 35 1 0 -0.148684 -2.126423 -1.698740 36 1 0 -1.794583 -2.698514 -1.367322 37 1 0 -0.410358 -3.498490 -0.607854 38 1 0 -1.055009 1.212131 -1.357827 39 1 0 -2.820786 0.053039 -2.534419 40 1 0 -5.976138 -1.427371 0.974953 41 1 0 -5.224433 -0.319190 -3.103441 42 1 0 -3.498533 2.302264 2.294169 43 1 0 3.089284 -1.380370 3.194729 44 1 0 -2.688816 4.508222 -1.144541 45 1 0 5.108293 -0.998638 2.266762 46 1 0 3.087373 -0.056746 -1.396396 47 1 0 7.239456 -0.279356 1.288845 48 1 0 5.237961 0.664002 -2.394621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417512 0.000000 3 F 8.735713 4.677205 0.000000 4 O 4.623893 4.258239 6.295287 0.000000 5 N 5.099302 3.599483 6.180180 2.940301 0.000000 6 N 2.557119 5.302383 8.708731 3.123343 4.794814 7 N 5.967984 4.723354 6.518855 2.786885 1.353436 8 N 7.173857 4.960284 6.370141 4.795892 2.186479 9 N 9.346068 12.807425 15.782515 9.530142 11.046663 10 C 3.869293 2.879880 5.666231 1.408511 2.480369 11 C 2.834294 3.077870 6.358526 2.391914 3.841879 12 C 3.690880 2.944492 6.375039 2.407375 1.452378 13 C 5.021832 2.367146 4.131356 2.419988 2.912262 14 C 3.907881 4.089893 6.386853 2.813943 5.029524 15 C 1.747038 4.122802 7.828884 3.029307 4.309745 16 C 5.222617 1.354674 3.584979 3.732064 3.462102 17 C 6.261438 3.611038 3.609139 2.750459 3.658282 18 C 2.535371 6.228489 9.968432 4.402174 5.653432 19 C 6.520821 2.334647 2.342973 4.864077 4.498852 20 C 7.398288 4.104931 2.352436 4.137920 4.651517 21 C 5.973687 3.806095 6.089220 4.213095 1.340199 22 C 1.716439 5.984337 10.140375 5.146949 5.882992 23 C 7.482412 3.586292 1.341978 4.990850 4.980452 24 C 3.982000 7.607284 11.130012 5.192366 6.598486 25 C 7.103082 5.358701 6.590309 4.030714 2.090725 26 C 4.704288 8.694174 12.429101 6.560129 7.734571 27 C 4.972035 8.028684 11.072757 4.900724 6.654098 28 C 6.077263 9.966098 13.533546 7.478233 8.743876 29 C 6.288566 9.389287 12.294169 6.068306 7.800837 30 C 6.761106 10.281497 13.475462 7.269618 8.776267 31 C 8.190989 11.675605 14.740240 8.497021 10.013304 32 H 2.769564 2.323307 6.055488 3.302972 4.109178 33 H 3.307868 3.873644 7.430313 2.591605 2.073604 34 H 3.421676 2.289601 6.338430 3.353478 2.059810 35 H 4.373717 4.944150 6.947422 2.524719 5.193527 36 H 4.778759 3.913549 5.458845 3.100354 5.179613 37 H 3.806141 4.597453 7.070027 3.842749 5.940841 38 H 5.232117 4.595929 6.388157 0.976243 2.456186 39 H 6.478027 4.487078 4.492565 2.333283 3.859428 40 H 6.916170 2.572587 2.607652 5.834664 5.198114 41 H 8.356038 5.187761 2.591623 4.761094 5.448747 42 H 5.871212 3.439356 6.122821 4.886795 2.129362 43 H 2.452216 6.796258 11.098903 6.191198 6.709791 44 H 8.040891 6.359064 7.080977 4.627120 3.131972 45 H 4.434232 8.668553 12.661865 7.058916 7.991855 46 H 4.900544 7.409756 10.152749 3.966548 5.986848 47 H 6.776525 10.823540 14.525016 8.518321 9.655473 48 H 7.110701 9.865545 12.416045 6.217357 8.094001 6 7 8 9 10 6 N 0.000000 7 N 5.091112 0.000000 8 N 6.943961 2.249248 0.000000 9 N 7.608865 10.667371 12.631173 0.000000 10 C 3.221928 2.980879 4.500692 10.364750 0.000000 11 C 2.492924 4.460392 5.940385 10.043057 1.559592 12 C 3.561035 2.435276 3.608053 10.391220 1.545828 13 C 4.666329 3.413808 4.405491 11.811237 1.534891 14 C 3.026506 5.387677 7.027867 10.099276 2.552696 15 C 1.294373 4.905197 6.494152 8.864566 2.558478 16 C 5.506445 4.292011 4.672001 12.901742 2.568707 17 C 5.500300 3.695741 4.729591 12.215304 2.549986 18 C 1.380366 6.003919 7.746070 6.860264 4.438974 19 C 6.836779 5.210050 5.218835 14.201821 3.858688 20 C 6.832765 4.716179 5.267104 13.571406 3.841395 21 C 6.034440 2.196545 1.321286 12.220555 3.606509 22 C 2.310260 6.499726 7.947683 7.763657 4.817702 23 C 7.384751 5.360215 5.474070 14.481917 4.324253 24 C 2.458788 6.709677 8.583402 5.385936 5.545652 25 C 6.394140 1.319677 1.353617 11.693567 4.130880 26 C 3.742613 7.898496 9.660880 4.826412 6.834238 27 C 2.833885 6.489166 8.544374 4.828018 5.596215 28 C 4.876888 8.748285 10.576717 3.505721 7.929551 29 C 4.217169 7.495053 9.563877 3.506776 6.886728 30 C 5.069898 8.570825 10.535156 2.591270 7.955526 31 C 6.469612 9.701374 11.670394 1.157428 9.276434 32 H 3.324954 4.972412 6.095356 10.932454 2.140340 33 H 2.943033 2.741405 4.157410 9.412192 2.159263 34 H 4.036642 3.306757 3.916436 11.069191 2.190085 35 H 2.797766 5.294364 7.174469 9.315999 2.829231 36 H 4.062759 5.511813 6.988073 11.061813 2.770417 37 H 3.260700 6.392111 7.985252 10.147138 3.500217 38 H 3.783960 1.940635 4.073972 9.691615 1.941836 39 H 5.282354 3.550603 4.970828 11.523326 2.715780 40 H 7.563386 6.043117 5.768009 15.035115 4.718910 41 H 7.580663 5.294293 5.856838 13.992262 4.713364 42 H 6.379776 3.225871 2.149358 12.819442 4.014968 43 H 3.352576 7.361437 8.691623 7.730175 5.837371 44 H 7.104020 2.100444 2.149676 11.862900 4.965931 45 H 4.101930 8.321522 9.928333 5.627722 7.128806 46 H 2.453406 5.730457 7.872045 5.646260 4.809184 47 H 5.841965 9.704123 11.456621 3.487293 8.910264 48 H 4.845874 7.616655 9.747395 3.488950 7.208592 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525872 2.529363 0.000000 14 C 1.531710 3.904519 3.077190 0.000000 15 C 1.508080 2.906747 3.876381 2.488181 0.000000 16 C 3.152120 3.094144 1.391767 3.825862 4.481570 17 C 3.570613 3.639055 1.393805 3.635750 4.923974 18 C 3.676831 4.440494 5.910917 4.280958 2.220089 19 C 4.429689 4.394153 2.446938 4.845301 5.816627 20 C 4.740553 4.799803 2.435483 4.689428 6.171570 21 C 4.906248 2.534603 3.628624 6.128193 5.434305 22 C 3.915984 4.587316 6.198002 4.752701 2.437069 23 C 5.062494 5.077513 2.789383 5.183525 6.521024 24 C 4.943355 5.555383 7.045897 5.336024 3.586066 25 C 5.647307 3.482067 4.227174 6.576377 6.158371 26 C 6.168684 6.700519 8.340292 6.599746 4.727590 27 C 5.221018 5.785640 7.051763 5.389555 4.120840 28 C 7.358859 7.821097 9.440783 7.676072 5.973973 29 C 6.581537 7.050335 8.319512 6.659462 5.504701 30 C 7.539535 7.976991 9.435069 7.705153 6.302076 31 C 8.918546 9.301081 10.737497 9.016302 7.717571 32 H 1.092618 2.820452 2.629922 2.150230 2.108305 33 H 2.801477 1.090914 3.464447 4.148511 2.583273 34 H 2.761979 1.088466 2.830901 4.234241 3.117348 35 H 2.165059 4.180554 3.548273 1.089608 2.745073 36 H 2.173335 4.243956 2.709028 1.091597 3.443627 37 H 2.164289 4.701713 4.017140 1.092084 2.717122 38 H 3.225622 2.420311 2.734870 3.778459 3.760821 39 H 3.764695 3.876368 2.128194 3.649031 4.958597 40 H 5.137199 5.075628 3.422139 5.619731 6.451428 41 H 5.626340 5.709205 3.420812 5.397525 7.033207 42 H 5.096068 2.872843 3.941490 6.406532 5.613181 43 H 4.950038 5.467482 7.200235 5.791716 3.496165 44 H 6.496048 4.465614 5.023394 7.292471 6.999136 45 H 6.352839 6.887174 8.609813 6.897989 4.855224 46 H 4.568580 5.174326 6.202520 4.638887 3.713053 47 H 8.297401 8.728819 10.425968 8.646569 6.869732 48 H 7.043973 7.472194 8.564491 6.993476 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633070 6.826968 0.000000 19 C 1.381734 2.781346 7.990109 0.000000 20 C 2.750478 1.389601 8.157702 2.421299 0.000000 21 C 3.758055 4.310689 6.812325 4.515513 4.990862 22 C 6.652841 7.302861 1.365150 8.000039 8.562576 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907560 7.806797 1.474515 9.258158 9.173339 25 C 4.882510 4.336141 7.258649 5.549836 5.060481 26 C 9.118985 9.163331 2.508882 10.482222 10.525465 27 C 8.100495 7.582956 2.482650 9.404681 8.955317 28 C 10.311693 10.155803 3.777638 11.668612 11.532137 29 C 9.419442 8.749925 3.760813 10.707165 10.112896 30 C 10.450109 9.974527 4.269020 11.774563 11.348900 31 C 11.799235 11.195613 5.702844 13.109805 12.561094 32 H 2.730347 3.847403 4.308751 3.954225 4.807960 33 H 4.129572 4.489626 3.619973 5.458295 5.741314 34 H 2.886439 4.124122 4.769291 4.158719 5.113077 35 H 4.558228 3.852396 4.094867 5.580377 5.004131 36 H 3.371880 3.011333 5.346884 4.154545 3.853837 37 H 4.539822 4.635406 4.297716 5.500919 5.579126 38 H 4.019241 2.902836 4.940669 5.075034 4.221756 39 H 3.346577 1.082517 6.628922 3.863807 2.145903 40 H 2.150235 3.863638 8.634787 1.082349 3.406734 41 H 3.833451 2.163846 8.932685 3.394930 1.083091 42 H 3.696335 4.807688 7.076418 4.381766 5.368591 43 H 7.572350 8.342218 2.208862 8.907821 9.588276 44 H 5.767002 4.884365 7.970791 6.329745 5.514291 45 H 9.243744 9.554880 2.738302 10.607405 10.889561 46 H 7.335675 6.621375 2.669118 8.596809 7.983862 47 H 11.243947 11.186314 4.651801 12.608722 12.560754 48 H 9.755756 8.829138 4.627757 10.990570 10.160930 21 22 23 24 25 21 C 0.000000 22 C 6.877814 0.000000 23 C 5.057530 8.841457 0.000000 24 C 7.794992 2.536577 9.798864 0.000000 25 C 2.090439 7.684994 5.602170 7.940364 0.000000 26 C 8.857055 3.024694 11.097469 1.399334 9.079467 27 C 7.922918 3.767706 9.755926 1.398603 7.708963 28 C 9.882770 4.405924 12.201027 2.419729 9.891883 29 C 9.052192 4.948739 10.989664 2.419707 8.645893 30 C 9.974108 5.208875 12.155766 2.794667 9.697460 31 C 11.198755 6.619077 13.430796 4.228509 10.770662 32 H 4.946461 4.216077 4.823775 5.691126 6.037476 33 H 3.196446 3.838679 6.118602 4.634788 3.873735 34 H 2.646112 4.602994 5.098846 6.028151 4.138329 35 H 6.405427 4.860634 5.737933 4.898912 6.527633 36 H 6.158842 5.777566 4.330542 6.398310 6.582415 37 H 7.007845 4.626084 5.936649 5.362715 7.594299 38 H 3.697729 5.684333 5.121587 5.621476 3.161267 39 H 4.699139 7.294505 3.367809 7.439034 4.285022 40 H 5.021357 8.493859 2.159850 9.967306 6.293846 41 H 5.777331 9.439224 2.140006 9.853097 5.529349 42 H 1.080588 6.935208 5.160553 8.175360 3.149344 43 H 7.616490 1.079278 9.812380 2.940953 8.493883 44 H 3.134861 8.510263 6.188786 8.512330 1.080665 45 H 9.031913 2.728237 11.339632 2.159879 9.482244 46 H 7.297761 4.030393 8.850704 2.142379 6.971247 47 H 10.747710 5.066261 13.191204 3.402144 10.819039 48 H 9.357908 5.889135 11.141960 3.402305 8.719047 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420775 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140782 8.073322 7.518208 8.387591 33 H 5.729879 4.912674 6.821120 6.148430 7.004328 34 H 7.064875 6.465906 8.276964 7.770602 8.591773 35 H 6.222850 4.700741 7.164986 5.885048 7.023166 36 H 7.680216 6.374556 8.740124 7.612961 8.713949 37 H 6.504139 5.571645 7.605238 6.821171 7.746592 38 H 6.953981 5.251503 7.800878 6.323463 7.529356 39 H 8.825415 7.036127 9.710152 8.110557 9.395154 40 H 11.131906 10.222926 12.367296 11.552770 12.563540 41 H 11.230151 9.506833 12.165127 10.587570 11.875858 42 H 9.166863 8.467303 10.273125 9.652282 10.497077 43 H 2.914286 4.308197 4.247703 5.307129 5.285073 44 H 9.651586 8.130481 10.352831 8.945621 10.031780 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386362 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867057 2.145989 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792683 0.000000 33 H 8.323082 3.266356 0.000000 34 H 9.955457 2.609233 1.777474 0.000000 35 H 8.269948 3.056907 4.252508 4.737693 0.000000 36 H 9.998100 2.499120 4.718430 4.534220 1.773728 37 H 9.061784 2.475840 4.855546 4.874937 1.772307 38 H 8.696776 4.038325 2.602116 3.469906 3.476146 39 H 10.547011 4.309734 4.531628 4.586279 3.548034 40 H 13.925700 4.478125 6.132918 4.635867 6.449538 41 H 13.025580 5.787444 6.596934 6.114254 5.567990 42 H 11.768278 4.908992 3.577188 2.545421 6.839450 43 H 6.624425 5.149972 4.681321 5.387657 5.914986 44 H 11.007279 6.968967 4.770270 5.190432 7.125863 45 H 4.580118 6.836557 5.939414 7.089144 6.680787 46 H 4.595369 5.573773 4.417207 5.955186 3.853185 47 H 2.673004 8.950170 7.712452 9.118790 8.180582 48 H 2.673250 8.046658 6.631890 8.289539 6.106280 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979976 4.813314 0.000000 39 H 3.160103 4.704803 2.417816 0.000000 40 H 4.958574 6.145952 6.051971 4.946065 0.000000 41 H 4.520969 6.285795 4.772443 2.497971 4.292602 42 H 6.427888 7.183823 4.527281 5.369694 4.667873 43 H 6.811899 5.585120 6.679969 8.355041 9.333354 44 H 7.265420 8.341873 3.684974 4.668815 7.108447 45 H 7.984100 6.705833 7.484079 9.328862 11.167686 46 H 5.550971 4.970063 4.332536 6.017764 9.468324 47 H 9.722212 8.513515 8.833320 10.767371 13.269077 48 H 7.862476 7.240330 6.401317 8.083082 11.894700 41 42 43 44 45 41 H 0.000000 42 H 6.243792 0.000000 43 H 10.483842 7.600798 0.000000 44 H 5.794010 4.164927 9.321546 0.000000 45 H 11.664732 9.218144 2.254605 10.136933 0.000000 46 H 8.489346 7.909447 4.778118 7.366595 4.288357 47 H 13.215229 11.089628 4.697718 11.287730 2.452660 48 H 10.532368 10.049626 6.327488 8.898006 4.950725 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747193 0.0627364 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4849826396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3151. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1452 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3151. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3374 1635. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000668 -0.000002839 -0.000001825 2 9 0.000000489 -0.000002012 -0.000000396 3 9 -0.000000371 0.000001185 0.000000262 4 8 -0.000000329 0.000001439 0.000000613 5 7 -0.000000205 -0.000000456 0.000002149 6 7 -0.000000103 -0.000000595 -0.000001252 7 7 -0.000000067 0.000000403 0.000003474 8 7 -0.000000055 -0.000000811 0.000005075 9 7 -0.000000372 0.000002079 -0.000000466 10 6 0.000000008 -0.000000125 0.000000134 11 6 0.000000111 -0.000000142 -0.000001495 12 6 0.000000202 -0.000001350 0.000001141 13 6 -0.000000026 0.000000373 0.000000534 14 6 -0.000000131 0.000001004 -0.000002311 15 6 0.000000241 -0.000000587 -0.000001758 16 6 0.000000510 -0.000000629 -0.000000079 17 6 -0.000000362 0.000001752 0.000000425 18 6 0.000000588 -0.000000742 -0.000001276 19 6 -0.000000341 -0.000000457 -0.000000332 20 6 -0.000000345 0.000002030 0.000000464 21 6 0.000000178 -0.000001374 0.000003660 22 6 0.000000432 -0.000002503 -0.000001987 23 6 -0.000000022 0.000000865 0.000000591 24 6 0.000000037 -0.000000481 -0.000001302 25 6 -0.000000019 -0.000000380 0.000004506 26 6 0.000000035 -0.000001176 -0.000001691 27 6 -0.000000157 0.000000898 -0.000000480 28 6 0.000000178 -0.000000393 -0.000001685 29 6 -0.000000145 0.000001684 -0.000000682 30 6 -0.000000096 0.000000850 -0.000000688 31 6 -0.000000220 0.000001571 -0.000000940 32 1 0.000000160 -0.000001262 -0.000001683 33 1 0.000000194 -0.000001224 0.000001276 34 1 0.000000331 -0.000002184 0.000000972 35 1 -0.000000250 0.000001752 -0.000002141 36 1 -0.000000197 0.000001311 -0.000002461 37 1 0.000000087 0.000000562 -0.000003596 38 1 -0.000000294 0.000001460 0.000001516 39 1 -0.000000571 0.000002567 0.000000670 40 1 0.000000307 -0.000001286 -0.000000218 41 1 -0.000000550 0.000003082 0.000000841 42 1 0.000000336 -0.000002660 0.000003300 43 1 0.000000669 -0.000003306 -0.000001951 44 1 -0.000000451 0.000001093 0.000005478 45 1 0.000000490 -0.000002207 -0.000001941 46 1 -0.000000333 0.000001584 -0.000000632 47 1 0.000000245 -0.000001081 -0.000001631 48 1 -0.000000484 0.000002718 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005478 RMS 0.000001485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000093 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -1.68D-11 DEPred=-2.98D-11 R= 5.64D-01 Trust test= 5.64D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.03772736D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058868D-03 Quartic linear search produced a step of -0.31628. Iteration 1 RMS(Cart)= 0.00001430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 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1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 -0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 -0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A14 1.92642 0.00000 -0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 0.00000 -0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A20 1.87173 0.00000 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0.00000 2.18972 A39 2.07788 -0.00000 -0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 0.00000 0.00000 0.00000 0.00000 2.16126 A42 2.13087 -0.00000 -0.00000 -0.00000 -0.00000 2.13087 A43 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 -0.00000 -0.00000 -0.00000 -0.00000 1.99996 A46 2.07484 0.00000 -0.00000 -0.00000 -0.00000 2.07484 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.04485 -0.00000 -0.00000 -0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 -0.00000 -0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 0.00000 0.00000 2.12558 A51 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 A52 2.12267 -0.00000 -0.00000 -0.00000 -0.00000 2.12267 A53 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A54 1.92813 -0.00000 -0.00000 -0.00000 -0.00000 1.92813 A55 2.14383 0.00000 -0.00000 -0.00000 -0.00000 2.14383 A56 2.21121 0.00000 0.00000 0.00000 0.00000 2.21121 A57 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0.00007 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 3.13727 0.00000 0.00000 -0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.792939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743797 2.565075 2 9 0 -3.543922 -1.092395 1.743304 3 9 0 -7.012253 -1.094058 -1.394676 4 8 0 -0.864932 0.257844 -1.278691 5 7 0 -2.114356 2.041052 0.697284 6 7 0 1.541059 -1.028286 0.241962 7 7 0 -1.823951 2.732788 -0.429196 8 7 0 -3.466251 3.759416 0.714484 9 7 0 8.629819 0.991754 -1.645830 10 6 0 -1.554005 -0.222497 -0.148048 11 6 0 -0.891251 -1.574419 0.258635 12 6 0 -1.417117 0.803484 1.000085 13 6 0 -3.033840 -0.459024 -0.479764 14 6 0 -0.807059 -2.534084 -0.932201 15 6 0 0.474441 -1.399987 0.874074 16 6 0 -3.958615 -0.880212 0.471239 17 6 0 -3.520142 -0.263889 -1.771324 18 6 0 2.646803 -0.984802 1.067097 19 6 0 -5.295197 -1.101253 0.199434 20 6 0 -4.854822 -0.472606 -2.096990 21 6 0 -3.096012 2.667818 1.360343 22 6 0 2.403130 -1.339541 2.362635 23 6 0 -5.719281 -0.887648 -1.100528 24 6 0 3.942761 -0.568975 0.499843 25 6 0 -2.662320 3.750478 -0.374503 26 6 0 5.123746 -0.629125 1.248035 27 6 0 4.000769 -0.101228 -0.816947 28 6 0 6.329862 -0.228350 0.701854 29 6 0 5.202480 0.301187 -1.373898 30 6 0 6.374312 0.240216 -0.615025 31 6 0 7.622256 0.655922 -1.185752 32 1 0 -1.536903 -2.014336 1.022454 33 1 0 -0.359615 1.030094 1.143023 34 1 0 -1.830313 0.414698 1.928995 35 1 0 -0.148686 -2.126424 -1.698753 36 1 0 -1.794584 -2.698518 -1.367334 37 1 0 -0.410356 -3.498493 -0.607870 38 1 0 -1.055014 1.212127 -1.357838 39 1 0 -2.820800 0.053043 -2.534421 40 1 0 -5.976134 -1.427374 0.974966 41 1 0 -5.224450 -0.319181 -3.103430 42 1 0 -3.498501 2.302277 2.294182 43 1 0 3.089274 -1.380372 3.194728 44 1 0 -2.688811 4.508220 -1.144544 45 1 0 5.108283 -0.998608 2.266777 46 1 0 3.087380 -0.056773 -1.396406 47 1 0 7.239445 -0.279321 1.288865 48 1 0 5.237969 0.663979 -2.394624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417494 0.000000 3 F 8.735704 4.677205 0.000000 4 O 4.623896 4.258238 6.295288 0.000000 5 N 5.099296 3.599487 6.180179 2.940300 0.000000 6 N 2.557119 5.302374 8.708735 3.123349 4.794811 7 N 5.967983 4.723354 6.518848 2.786881 1.353436 8 N 7.173847 4.960300 6.370158 4.795896 2.186479 9 N 9.346069 12.807415 15.782526 9.530148 11.046651 10 C 3.869291 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690875 2.944492 6.375037 2.407375 1.452379 13 C 5.021826 2.367145 4.131356 2.419989 2.912263 14 C 3.907882 4.089892 6.386861 2.813942 5.029524 15 C 1.747038 4.122792 7.828883 3.029311 4.309742 16 C 5.222605 1.354674 3.584979 3.732064 3.462105 17 C 6.261436 3.611038 3.609139 2.750460 3.658280 18 C 2.535371 6.228476 9.968432 4.402179 5.653423 19 C 6.520809 2.334647 2.342973 4.864077 4.498854 20 C 7.398283 4.104931 2.352436 4.137921 4.651515 21 C 5.973676 3.806111 6.089236 4.213098 1.340199 22 C 1.716439 5.984319 10.140369 5.146953 5.882982 23 C 7.482403 3.586292 1.341979 4.990851 4.980451 24 C 3.982000 7.607272 11.130015 5.192372 6.598476 25 C 7.103077 5.358708 6.590312 4.030713 2.090724 26 C 4.704288 8.694158 12.429101 6.560132 7.734551 27 C 4.972035 8.028678 11.072766 4.900734 6.654097 28 C 6.077263 9.966083 13.533549 7.478236 8.743856 29 C 6.288566 9.389280 12.294180 6.068314 7.800834 30 C 6.761107 10.281486 13.475470 7.269624 8.776255 31 C 8.190990 11.675595 14.740249 8.497027 10.013292 32 H 2.769562 2.323301 6.055484 3.302972 4.109180 33 H 3.307865 3.873642 7.430312 2.591605 2.073604 34 H 3.421667 2.289600 6.338426 3.353478 2.059810 35 H 4.373721 4.944149 6.947431 2.524716 5.193525 36 H 4.778758 3.913552 5.458856 3.100353 5.179617 37 H 3.806142 4.597452 7.070036 3.842747 5.940842 38 H 5.232120 4.595929 6.388157 0.976243 2.456185 39 H 6.478029 4.487078 4.492565 2.333285 3.859425 40 H 6.916154 2.572587 2.607652 5.834665 5.198116 41 H 8.356035 5.187761 2.591623 4.761095 5.448744 42 H 5.871197 3.439379 6.122845 4.886800 2.129362 43 H 2.452216 6.796238 11.098894 6.191202 6.709779 44 H 8.040888 6.359070 7.080977 4.627119 3.131972 45 H 4.434233 8.668533 12.661862 7.058917 7.991830 46 H 4.900544 7.409754 10.152761 3.966561 5.986857 47 H 6.776525 10.823522 14.525017 8.518323 9.655449 48 H 7.110701 9.865542 12.416059 6.217367 8.094004 6 7 8 9 10 6 N 0.000000 7 N 5.091112 0.000000 8 N 6.943956 2.249249 0.000000 9 N 7.608866 10.667367 12.631150 0.000000 10 C 3.221929 2.980876 4.500697 10.364750 0.000000 11 C 2.492924 4.460389 5.940389 10.043058 1.559592 12 C 3.561031 2.435276 3.608053 10.391210 1.545828 13 C 4.666331 3.413803 4.405502 11.811241 1.534891 14 C 3.026507 5.387673 7.027874 10.099281 2.552696 15 C 1.294373 4.905196 6.494148 8.864567 2.558478 16 C 5.506442 4.292008 4.672016 12.901741 2.568706 17 C 5.500307 3.695733 4.729602 12.215316 2.549987 18 C 1.380366 6.003916 7.746055 6.860265 4.438973 19 C 6.836778 5.210047 5.218853 14.201823 3.858688 20 C 6.832771 4.716170 5.267118 13.571420 3.841395 21 C 6.034434 2.196545 1.321286 12.220532 3.606515 22 C 2.310259 6.499722 7.947665 7.763658 4.817700 23 C 7.384754 5.360209 5.474086 14.481926 4.324253 24 C 2.458788 6.709673 8.583385 5.385936 5.545651 25 C 6.394138 1.319677 1.353617 11.693555 4.130880 26 C 3.742614 7.898484 9.660849 4.826412 6.834234 27 C 2.833884 6.489172 8.544369 4.828019 5.596218 28 C 4.876888 8.748273 10.576685 3.505721 7.929548 29 C 4.217168 7.495057 9.563869 3.506777 6.886730 30 C 5.069898 8.570821 10.535134 2.591270 7.955526 31 C 6.469612 9.701370 11.670371 1.157428 9.276434 32 H 3.324953 4.972411 6.095363 10.932455 2.140340 33 H 2.943026 2.741408 4.157406 9.412179 2.159263 34 H 4.036636 3.306757 3.916435 11.069179 2.190084 35 H 2.797770 5.294358 7.174473 9.316007 2.829231 36 H 4.062761 5.511810 6.988087 11.061820 2.770419 37 H 3.260699 6.392107 7.985259 10.147140 3.500217 38 H 3.783966 1.940631 4.073974 9.691620 1.941837 39 H 5.282365 3.550593 4.970835 11.523344 2.715781 40 H 7.563382 6.043114 5.768028 15.035113 4.718909 41 H 7.580672 5.294283 5.856850 13.992281 4.713364 42 H 6.379767 3.225871 2.149358 12.819412 4.014976 43 H 3.352576 7.361432 8.691601 7.730177 5.837368 44 H 7.104020 2.100444 2.149676 11.862893 4.965931 45 H 4.101932 8.321505 9.928294 5.627722 7.128801 46 H 2.453404 5.730472 7.872054 5.646261 4.809191 47 H 5.841966 9.704107 11.456581 3.487292 8.910259 48 H 4.845873 7.616665 9.747396 3.488951 7.208596 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529362 0.000000 14 C 1.531709 3.904518 3.077194 0.000000 15 C 1.508080 2.906743 3.876380 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825864 4.481565 17 C 3.570615 3.639053 1.393805 3.635757 4.923976 18 C 3.676831 4.440485 5.910916 4.280962 2.220089 19 C 4.429688 4.394152 2.446938 4.845305 5.816623 20 C 4.740554 4.799801 2.435483 4.689435 6.171572 21 C 4.906252 2.534603 3.628637 6.128201 5.434301 22 C 3.915984 4.587307 6.197998 4.752703 2.437069 23 C 5.062494 5.077511 2.789383 5.183532 6.521022 24 C 4.943356 5.555374 7.045898 5.336028 3.586066 25 C 5.647307 3.482067 4.227176 6.576377 6.158368 26 C 6.168686 6.700503 8.340289 6.599754 4.727591 27 C 5.221018 5.785637 7.051768 5.389554 4.120840 28 C 7.358860 7.821081 9.440781 7.676079 5.973973 29 C 6.581537 7.050331 8.319517 6.659461 5.504701 30 C 7.539536 7.976981 9.435071 7.705157 6.302077 31 C 8.918547 9.301071 10.737500 9.016306 7.717571 32 H 1.092618 2.820454 2.629919 2.150230 2.108304 33 H 2.801476 1.090914 3.464446 4.148509 2.583269 34 H 2.761979 1.088466 2.830899 4.234242 3.117343 35 H 2.165059 4.180551 3.548277 1.089608 2.745075 36 H 2.173335 4.243958 2.709035 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717122 38 H 3.225623 2.420311 2.734870 3.778458 3.760825 39 H 3.764698 3.876367 2.128195 3.649039 4.958603 40 H 5.137196 5.075627 3.422139 5.619735 6.451421 41 H 5.626341 5.709203 3.420811 5.397534 7.033210 42 H 5.096075 2.872843 3.941506 6.406543 5.613175 43 H 4.950038 5.467472 7.200229 5.791719 3.496165 44 H 6.496048 4.465614 5.023395 7.292470 6.999135 45 H 6.352842 6.887154 8.609808 6.898001 4.855226 46 H 4.568579 5.174331 6.202529 4.638880 3.713052 47 H 8.297402 8.728800 10.425964 8.646579 6.869733 48 H 7.043972 7.472194 8.564499 6.993472 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633064 6.826973 0.000000 19 C 1.381734 2.781346 7.990105 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758072 4.310700 6.812309 4.515531 4.990874 22 C 6.652830 7.302861 1.365150 8.000028 8.562575 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907555 7.806804 1.474515 9.258155 9.173346 25 C 4.882514 4.336140 7.258642 5.549841 5.060481 26 C 9.118977 9.163336 2.508882 10.482216 10.525469 27 C 8.100496 7.582968 2.482650 9.404683 8.955329 28 C 10.311686 10.155809 3.777638 11.668607 11.532144 29 C 9.419443 8.749937 3.760813 10.707168 10.112910 30 C 10.450106 9.974537 4.269020 11.774563 11.348911 31 C 11.799233 11.195623 5.702844 13.109806 12.561107 32 H 2.730341 3.847401 4.308751 3.954220 4.807956 33 H 4.129571 4.489626 3.619962 5.458293 5.741313 34 H 2.886436 4.124120 4.769280 4.158715 5.113073 35 H 4.558231 3.852404 4.094873 5.580383 5.004140 36 H 3.371887 3.011341 5.346887 4.154553 3.853847 37 H 4.539825 4.635413 4.297718 5.500925 5.579134 38 H 4.019241 2.902835 4.940674 5.075035 4.221755 39 H 3.346577 1.082517 6.628932 3.863807 2.145902 40 H 2.150235 3.863638 8.634778 1.082349 3.406734 41 H 3.833451 2.163846 8.932691 3.394930 1.083091 42 H 3.696358 4.807704 7.076397 4.381792 5.368610 43 H 7.572337 8.342217 2.208862 8.907808 9.588273 44 H 5.767005 4.884362 7.970786 6.329748 5.514289 45 H 9.243733 9.554883 2.738303 10.607395 10.889563 46 H 7.335679 6.621390 2.669118 8.596816 7.983877 47 H 11.243938 11.186318 4.651800 12.608715 12.560759 48 H 9.755760 8.829153 4.627757 10.990576 10.160946 21 22 23 24 25 21 C 0.000000 22 C 6.877795 0.000000 23 C 5.057546 8.841451 0.000000 24 C 7.794973 2.536578 9.798866 0.000000 25 C 2.090439 7.684985 5.602173 7.940355 0.000000 26 C 8.857024 3.024694 11.097469 1.399334 9.079447 27 C 7.922910 3.767706 9.755934 1.398602 7.708965 28 C 9.882738 4.405924 12.201029 2.419729 9.891863 29 C 9.052182 4.948740 10.989674 2.419707 8.645893 30 C 9.974086 5.208875 12.155772 2.794668 9.697449 31 C 11.198732 6.619078 13.430803 4.228509 10.770650 32 H 4.946469 4.216075 4.823770 5.691125 6.037478 33 H 3.196441 3.838669 6.118600 4.634775 3.873735 34 H 2.646112 4.602981 5.098842 6.028139 4.138329 35 H 6.405432 4.860640 5.737941 4.898919 6.527631 36 H 6.158856 5.777568 4.330552 6.398315 6.582419 37 H 7.007853 4.626087 5.936657 5.362717 7.594299 38 H 3.697731 5.684336 5.121587 5.621481 3.161266 39 H 4.699147 7.294510 3.367809 7.439047 4.285019 40 H 5.021375 8.493844 2.159851 9.967299 6.293852 41 H 5.777342 9.439225 2.140006 9.853107 5.529347 42 H 1.080589 6.935183 5.160576 8.175336 3.149344 43 H 7.616467 1.079278 9.812371 2.940954 8.493872 44 H 3.134861 8.510257 6.188786 8.512324 1.080665 45 H 9.031874 2.728237 11.339629 2.159879 9.482217 46 H 7.297767 4.030394 8.850715 2.142379 6.971262 47 H 10.747671 5.066261 13.191203 3.402144 10.819012 48 H 9.357905 5.889135 11.141972 3.402306 8.719055 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140781 8.073322 7.518208 8.387591 33 H 5.729859 4.912670 6.821101 6.148423 7.004315 34 H 7.064857 6.465902 8.276946 7.770596 8.591761 35 H 6.222861 4.700742 7.164997 5.885049 7.023173 36 H 7.680224 6.374556 8.740132 7.612962 8.713954 37 H 6.504148 5.571638 7.605246 6.821166 7.746594 38 H 6.953981 5.251514 7.800878 6.323472 7.529361 39 H 8.825426 7.036144 9.710164 8.110574 9.395169 40 H 11.131895 10.222925 12.367287 11.552770 12.563536 41 H 11.230159 9.506849 12.165138 10.587588 11.875874 42 H 9.166825 8.467290 10.273086 9.652266 10.497049 43 H 2.914286 4.308198 4.247704 5.307130 5.285074 44 H 9.651570 8.130487 10.352814 8.945625 10.031773 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323069 3.266359 0.000000 34 H 9.955445 2.609237 1.777474 0.000000 35 H 8.269955 3.056907 4.252504 4.737692 0.000000 36 H 9.998106 2.499119 4.718430 4.534223 1.773728 37 H 9.061786 2.475841 4.855543 4.874939 1.772307 38 H 8.696781 4.038326 2.602118 3.469906 3.476144 39 H 10.547028 4.309734 4.531628 4.586278 3.548043 40 H 13.925697 4.478118 6.132916 4.635864 6.449542 41 H 13.025597 5.787441 6.596933 6.114249 5.568000 42 H 11.768248 4.909003 3.577180 2.545421 6.839458 43 H 6.624427 5.149971 4.681311 5.387642 5.914993 44 H 11.007271 6.968968 4.770270 5.190432 7.125860 45 H 4.580118 6.836559 5.939391 7.089121 6.680802 46 H 4.595369 5.573772 4.417211 5.955189 3.853179 47 H 2.673005 8.950170 7.712429 9.118768 8.180595 48 H 2.673250 8.046657 6.631888 8.289537 6.106278 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979975 4.813312 0.000000 39 H 3.160110 4.704810 2.417814 0.000000 40 H 4.958582 6.145957 6.051971 4.946065 0.000000 41 H 4.520979 6.285805 4.772441 2.497970 4.292602 42 H 6.427907 7.183834 4.527284 5.369706 4.667900 43 H 6.811901 5.585123 6.679972 8.355046 9.333336 44 H 7.265422 8.341872 3.684972 4.668810 7.108451 45 H 7.984111 6.705848 7.484076 9.328870 11.167672 46 H 5.550967 4.970048 4.332553 6.017784 9.468327 47 H 9.722222 8.513527 8.833318 10.767382 13.269065 48 H 7.862475 7.240320 6.401330 8.083102 11.894704 41 42 43 44 45 41 H 0.000000 42 H 6.243809 0.000000 43 H 10.483841 7.600767 0.000000 44 H 5.794005 4.164927 9.321538 0.000000 45 H 11.664738 9.218097 2.254603 10.136909 0.000000 46 H 8.489364 7.909449 4.778120 7.366613 4.288357 47 H 13.215239 11.089581 4.697718 11.287706 2.452659 48 H 10.532389 10.049618 6.327489 8.898019 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747194 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4851354573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2639. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2639. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3500 3073. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002651 -0.000001832 2 9 0.000000375 -0.000002026 -0.000000329 3 9 -0.000000215 0.000001176 0.000000313 4 8 -0.000000283 0.000001300 0.000000545 5 7 0.000000132 -0.000000847 0.000002671 6 7 0.000000029 -0.000000171 -0.000001267 7 7 -0.000000134 0.000000381 0.000003454 8 7 -0.000000088 -0.000000972 0.000004739 9 7 -0.000000462 0.000002043 -0.000000538 10 6 0.000000001 0.000000090 0.000000147 11 6 0.000000137 -0.000000397 -0.000001415 12 6 0.000000178 -0.000001110 0.000001273 13 6 -0.000000049 0.000000362 0.000000232 14 6 -0.000000101 0.000000970 -0.000002417 15 6 0.000000271 -0.000000926 -0.000001590 16 6 0.000000119 -0.000000677 -0.000000129 17 6 -0.000000339 0.000001712 0.000000499 18 6 0.000000283 -0.000000978 -0.000001448 19 6 0.000000072 -0.000000444 -0.000000039 20 6 -0.000000382 0.000002008 0.000000557 21 6 0.000000104 -0.000001548 0.000003503 22 6 0.000000538 -0.000002554 -0.000001881 23 6 -0.000000196 0.000000918 0.000000309 24 6 0.000000102 -0.000000404 -0.000001309 25 6 -0.000000213 0.000000281 0.000004652 26 6 0.000000213 -0.000001141 -0.000001587 27 6 -0.000000174 0.000000972 -0.000000762 28 6 0.000000168 -0.000000588 -0.000001315 29 6 -0.000000435 0.000001691 -0.000000685 30 6 -0.000000207 0.000000846 -0.000000835 31 6 0.000000054 0.000001658 -0.000000848 32 1 0.000000268 -0.000001181 -0.000001756 33 1 0.000000179 -0.000001260 0.000001256 34 1 0.000000370 -0.000002121 0.000000894 35 1 -0.000000247 0.000001784 -0.000002152 36 1 -0.000000174 0.000001362 -0.000002432 37 1 0.000000026 0.000000608 -0.000003554 38 1 -0.000000330 0.000001363 0.000001584 39 1 -0.000000503 0.000002562 0.000000705 40 1 0.000000256 -0.000001293 -0.000000237 41 1 -0.000000597 0.000003065 0.000000793 42 1 0.000000353 -0.000002633 0.000003238 43 1 0.000000688 -0.000003333 -0.000001993 44 1 -0.000000408 0.000001087 0.000005444 45 1 0.000000509 -0.000002267 -0.000002007 46 1 -0.000000270 0.000001642 -0.000000559 47 1 0.000000295 -0.000001148 -0.000001661 48 1 -0.000000491 0.000002793 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005444 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000079 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 3.14D-11 DEPred=-1.79D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.40152376D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37525 0.62475 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 -0.00000 0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 0.00000 3.24360 R3 2.55996 0.00000 -0.00000 0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.74460 0.00000 -0.00000 0.00000 -0.00000 2.74460 R9 2.53261 0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 -0.00000 0.00000 2.84986 R21 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 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-3.06352 D43 1.13364 0.00000 0.00000 -0.00000 -0.00000 1.13364 D44 -0.96829 -0.00000 0.00000 -0.00000 -0.00000 -0.96829 D45 -0.95309 -0.00000 0.00000 -0.00000 -0.00000 -0.95309 D46 -3.03912 -0.00000 0.00000 -0.00000 -0.00000 -3.03912 D47 1.14213 -0.00000 0.00000 -0.00000 -0.00000 1.14213 D48 -3.09324 -0.00000 0.00000 -0.00000 0.00000 -3.09324 D49 0.05333 0.00000 0.00000 -0.00000 0.00000 0.05333 D50 1.13171 0.00000 0.00000 -0.00000 0.00000 1.13171 D51 -2.00490 0.00000 0.00000 -0.00000 0.00000 -2.00490 D52 -0.98601 -0.00000 0.00000 -0.00000 0.00000 -0.98601 D53 2.16056 -0.00000 0.00000 -0.00000 0.00000 2.16056 D54 1.12514 0.00000 0.00000 -0.00000 -0.00000 1.12514 D55 -0.97777 0.00000 0.00000 -0.00000 -0.00000 -0.97777 D56 -3.06705 0.00000 0.00000 -0.00000 -0.00000 -3.06705 D57 -1.07359 -0.00000 0.00000 -0.00000 -0.00000 -1.07359 D58 3.10669 -0.00000 0.00000 -0.00000 -0.00000 3.10669 D59 1.01741 -0.00000 0.00000 -0.00000 -0.00000 1.01740 D60 -3.11878 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 0.00162 D80 -3.13980 0.00000 -0.00000 0.00000 0.00000 -3.13980 D81 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13258 -0.00000 -0.00000 0.00000 -0.00000 3.13258 D84 -0.00782 -0.00000 0.00000 -0.00000 -0.00000 -0.00782 D85 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D86 -3.13369 -0.00000 0.00000 0.00000 0.00000 -3.13369 D87 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D88 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D89 -3.03096 0.00000 0.00001 0.00000 0.00001 -3.03095 D90 0.11135 0.00000 0.00001 0.00000 0.00001 0.11136 D91 0.11598 0.00000 0.00001 0.00000 0.00001 0.11600 D92 -3.02490 0.00000 0.00001 0.00000 0.00001 -3.02489 D93 -3.14149 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D94 0.00160 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D95 -0.00007 -0.00000 -0.00000 0.00000 -0.00000 -0.00007 D96 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14100 0.00000 0.00000 -0.00000 0.00000 3.14100 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 -0.00000 0.00000 -0.00000 0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 -0.00000 -0.00000 0.00000 0.00000 -3.13575 D102 0.01326 0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00514 -0.00000 0.00000 -0.00000 0.00000 0.00514 D104 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D105 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D106 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00406 -0.00000 -0.00000 0.00000 -0.00000 -0.00407 D108 3.13929 0.00000 -0.00000 0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13150 -0.00000 -0.00000 0.00000 -0.00000 3.13150 D112 -0.00646 -0.00000 -0.00000 -0.00000 -0.00000 -0.00647 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 0.00000 0.00000 -0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.629724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747306 -1.743801 2.565076 2 9 0 -3.543923 -1.092390 1.743307 3 9 0 -7.012253 -1.094063 -1.394675 4 8 0 -0.864932 0.257842 -1.278692 5 7 0 -2.114355 2.041054 0.697279 6 7 0 1.541058 -1.028283 0.241964 7 7 0 -1.823947 2.732788 -0.429200 8 7 0 -3.466251 3.759418 0.714473 9 7 0 8.629817 0.991760 -1.645830 10 6 0 -1.554005 -0.222497 -0.148047 11 6 0 -0.891251 -1.574419 0.258638 12 6 0 -1.417117 0.803487 1.000084 13 6 0 -3.033840 -0.459025 -0.479763 14 6 0 -0.807060 -2.534085 -0.932196 15 6 0 0.474441 -1.399986 0.874077 16 6 0 -3.958615 -0.880210 0.471241 17 6 0 -3.520142 -0.263893 -1.771323 18 6 0 2.646804 -0.984803 1.067098 19 6 0 -5.295197 -1.101252 0.199436 20 6 0 -4.854821 -0.472611 -2.096989 21 6 0 -3.096014 2.667820 1.360335 22 6 0 2.403132 -1.339546 2.362635 23 6 0 -5.719280 -0.887651 -1.100527 24 6 0 3.942760 -0.568975 0.499844 25 6 0 -2.662316 3.750479 -0.374511 26 6 0 5.123749 -0.629141 1.248029 27 6 0 4.000765 -0.101210 -0.816939 28 6 0 6.329865 -0.228365 0.701849 29 6 0 5.202475 0.301207 -1.373891 30 6 0 6.374311 0.240219 -0.615025 31 6 0 7.622254 0.655926 -1.185752 32 1 0 -1.536904 -2.014334 1.022458 33 1 0 -0.359616 1.030096 1.143023 34 1 0 -1.830314 0.414703 1.928994 35 1 0 -0.148687 -2.126426 -1.698749 36 1 0 -1.794585 -2.698520 -1.367329 37 1 0 -0.410357 -3.498493 -0.607864 38 1 0 -1.055012 1.212125 -1.357839 39 1 0 -2.820799 0.053037 -2.534421 40 1 0 -5.976134 -1.427371 0.974969 41 1 0 -5.224449 -0.319189 -3.103430 42 1 0 -3.498506 2.302281 2.294173 43 1 0 3.089277 -1.380381 3.194727 44 1 0 -2.688805 4.508220 -1.144553 45 1 0 5.108288 -0.998639 2.266766 46 1 0 3.087373 -0.056742 -1.396394 47 1 0 7.239451 -0.279350 1.288854 48 1 0 5.237961 0.664013 -2.394612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417498 0.000000 3 F 8.735705 4.677205 0.000000 4 O 4.623899 4.258238 6.295288 0.000000 5 N 5.099304 3.599487 6.180181 2.940300 0.000000 6 N 2.557119 5.302374 8.708733 3.123348 4.794808 7 N 5.967989 4.723356 6.518854 2.786881 1.353436 8 N 7.173856 4.960299 6.370158 4.795894 2.186479 9 N 9.346069 12.807415 15.782524 9.530146 11.046647 10 C 3.869294 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077866 6.358525 2.391914 3.841879 12 C 3.690882 2.944492 6.375038 2.407375 1.452379 13 C 5.021828 2.367145 4.131356 2.419989 2.912263 14 C 3.907879 4.089893 6.386859 2.813941 5.029524 15 C 1.747038 4.122793 7.828882 3.029311 4.309742 16 C 5.222608 1.354674 3.584979 3.732063 3.462105 17 C 6.261437 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228477 9.968432 4.402180 5.653425 19 C 6.520811 2.334647 2.342973 4.864077 4.498855 20 C 7.398284 4.104931 2.352436 4.137920 4.651517 21 C 5.973685 3.806110 6.089234 4.213097 1.340199 22 C 1.716439 5.984322 10.140370 5.146956 5.882989 23 C 7.482405 3.586292 1.341979 4.990851 4.980453 24 C 3.982000 7.607272 11.130015 5.192372 6.598475 25 C 7.103085 5.358709 6.590316 4.030712 2.090724 26 C 4.704288 8.694161 12.429102 6.560134 7.734560 27 C 4.972035 8.028674 11.072763 4.900729 6.654085 28 C 6.077263 9.966085 13.533549 7.478238 8.743862 29 C 6.288566 9.389277 12.294177 6.068310 7.800822 30 C 6.761107 10.281485 13.475468 7.269622 8.776252 31 C 8.190990 11.675594 14.740248 8.497026 10.013288 32 H 2.769562 2.323301 6.055483 3.302972 4.109181 33 H 3.307872 3.873642 7.430312 2.591606 2.073604 34 H 3.421676 2.289599 6.338426 3.353478 2.059811 35 H 4.373718 4.944149 6.947429 2.524716 5.193524 36 H 4.778756 3.913553 5.458854 3.100353 5.179617 37 H 3.806137 4.597453 7.070035 3.842747 5.940841 38 H 5.232123 4.595930 6.388159 0.976243 2.456184 39 H 6.478030 4.487078 4.492565 2.333285 3.859425 40 H 6.916156 2.572587 2.607652 5.834665 5.198117 41 H 8.356036 5.187761 2.591623 4.761095 5.448745 42 H 5.871208 3.439375 6.122839 4.886798 2.129362 43 H 2.452216 6.796242 11.098896 6.191205 6.709788 44 H 8.040894 6.359071 7.080983 4.627118 3.131972 45 H 4.434233 8.668538 12.661863 7.058922 7.991846 46 H 4.900543 7.409748 10.152757 3.966552 5.986835 47 H 6.776526 10.823526 14.525017 8.518327 9.655460 48 H 7.110700 9.865536 12.416056 6.217360 8.093984 6 7 8 9 10 6 N 0.000000 7 N 5.091108 0.000000 8 N 6.943953 2.249249 0.000000 9 N 7.608866 10.667359 12.631145 0.000000 10 C 3.221928 2.980877 4.500696 10.364748 0.000000 11 C 2.492924 4.460390 5.940389 10.043058 1.559592 12 C 3.561029 2.435276 3.608053 10.391208 1.545828 13 C 4.666330 3.413806 4.405501 11.811239 1.534891 14 C 3.026508 5.387673 7.027873 10.099282 2.552696 15 C 1.294373 4.905195 6.494149 8.864567 2.558478 16 C 5.506441 4.292011 4.672015 12.901739 2.568706 17 C 5.500305 3.695737 4.729600 12.215314 2.549987 18 C 1.380366 6.003916 7.746058 6.860265 4.438973 19 C 6.836777 5.210051 5.218852 14.201821 3.858688 20 C 6.832770 4.716175 5.267117 13.571418 3.841395 21 C 6.034432 2.196545 1.321286 12.220528 3.606514 22 C 2.310260 6.499727 7.947674 7.763658 4.817702 23 C 7.384753 5.360213 5.474086 14.481924 4.324253 24 C 2.458788 6.709670 8.583385 5.385936 5.545651 25 C 6.394135 1.319677 1.353617 11.693547 4.130880 26 C 3.742613 7.898490 9.660861 4.826412 6.834237 27 C 2.833884 6.489156 8.544354 4.828019 5.596213 28 C 4.876887 8.748276 10.576694 3.505721 7.929550 29 C 4.217169 7.495041 9.563854 3.506777 6.886726 30 C 5.069898 8.570815 10.535131 2.591270 7.955525 31 C 6.469612 9.701363 11.670367 1.157428 9.276432 32 H 3.324954 4.972412 6.095363 10.932455 2.140340 33 H 2.943024 2.741407 4.157407 9.412176 2.159263 34 H 4.036635 3.306757 3.916436 11.069177 2.190084 35 H 2.797771 5.294357 7.174471 9.316008 2.829230 36 H 4.062761 5.511811 6.988085 11.061821 2.770419 37 H 3.260700 6.392107 7.985258 10.147142 3.500217 38 H 3.783963 1.940631 4.073972 9.691616 1.941837 39 H 5.282364 3.550597 4.970833 11.523342 2.715781 40 H 7.563381 6.043118 5.768028 15.035111 4.718910 41 H 7.580670 5.294288 5.856849 13.992279 4.713363 42 H 6.379766 3.225871 2.149358 12.819411 4.014974 43 H 3.352576 7.361439 8.691613 7.730176 5.837371 44 H 7.104016 2.100444 2.149676 11.862882 4.965931 45 H 4.101930 8.321518 9.928315 5.627722 7.128806 46 H 2.453406 5.730445 7.872028 5.646261 4.809182 47 H 5.841965 9.704116 11.456596 3.487292 8.910263 48 H 4.845874 7.616641 9.747371 3.488951 7.208589 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529362 0.000000 14 C 1.531710 3.904518 3.077193 0.000000 15 C 1.508080 2.906744 3.876380 2.488181 0.000000 16 C 3.152118 3.094143 1.391767 3.825864 4.481565 17 C 3.570614 3.639053 1.393805 3.635755 4.923976 18 C 3.676831 4.440487 5.910916 4.280961 2.220089 19 C 4.429687 4.394152 2.446938 4.845305 5.816623 20 C 4.740553 4.799802 2.435483 4.689434 6.171571 21 C 4.906252 2.534603 3.628634 6.128200 5.434302 22 C 3.915984 4.587313 6.198000 4.752701 2.437069 23 C 5.062494 5.077511 2.789383 5.183531 6.521022 24 C 4.943356 5.555374 7.045897 5.336027 3.586066 25 C 5.647307 3.482067 4.227177 6.576377 6.158368 26 C 6.168685 6.700510 8.340291 6.599749 4.727590 27 C 5.221019 5.785628 7.051764 5.389559 4.120840 28 C 7.358859 7.821086 9.440782 7.676076 5.973973 29 C 6.581537 7.050323 8.319514 6.659466 5.504701 30 C 7.539535 7.976980 9.435070 7.705157 6.302076 31 C 8.918547 9.301069 10.737498 9.016307 7.717571 32 H 1.092618 2.820455 2.629919 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148509 2.583269 34 H 2.761980 1.088466 2.830898 4.234242 3.117345 35 H 2.165059 4.180551 3.548276 1.089608 2.745075 36 H 2.173335 4.243958 2.709034 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717121 38 H 3.225623 2.420311 2.734871 3.778458 3.760824 39 H 3.764697 3.876367 2.128195 3.649037 4.958603 40 H 5.137196 5.075627 3.422139 5.619735 6.451421 41 H 5.626340 5.709203 3.420811 5.397532 7.033209 42 H 5.096074 2.872843 3.941502 6.406541 5.613177 43 H 4.950038 5.467479 7.200232 5.791716 3.496165 44 H 6.496048 4.465613 5.023396 7.292470 6.999135 45 H 6.352840 6.887167 8.609812 6.897992 4.855225 46 H 4.568580 5.174315 6.202523 4.638891 3.713052 47 H 8.297401 8.728808 10.425967 8.646573 6.869733 48 H 7.043973 7.472181 8.564493 6.993481 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633064 6.826973 0.000000 19 C 1.381734 2.781346 7.990105 0.000000 20 C 2.750478 1.389601 8.157706 2.421299 0.000000 21 C 3.758070 4.310697 6.812312 4.515529 4.990872 22 C 6.652833 7.302863 1.365150 8.000030 8.562576 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907554 7.806804 1.474515 9.258154 9.173346 25 C 4.882516 4.336142 7.258642 5.549844 5.060484 26 C 9.118979 9.163337 2.508882 10.482217 10.525470 27 C 8.100492 7.582964 2.482649 9.404681 8.955326 28 C 10.311687 10.155809 3.777638 11.668608 11.532144 29 C 9.419439 8.749934 3.760813 10.707165 10.112907 30 C 10.450105 9.974535 4.269020 11.774562 11.348910 31 C 11.799232 11.195622 5.702845 13.109804 12.561105 32 H 2.730341 3.847400 4.308751 3.954220 4.807955 33 H 4.129571 4.489626 3.619964 5.458293 5.741313 34 H 2.886436 4.124119 4.769283 4.158715 5.113073 35 H 4.558230 3.852402 4.094873 5.580382 5.004138 36 H 3.371886 3.011340 5.346886 4.154553 3.853845 37 H 4.539825 4.635411 4.297716 5.500924 5.579133 38 H 4.019242 2.902837 4.940674 5.075036 4.221757 39 H 3.346577 1.082517 6.628932 3.863807 2.145902 40 H 2.150235 3.863638 8.634779 1.082349 3.406734 41 H 3.833451 2.163846 8.932691 3.394930 1.083091 42 H 3.696353 4.807699 7.076401 4.381787 5.368605 43 H 7.572340 8.342219 2.208861 8.907811 9.588274 44 H 5.767008 4.884365 7.970786 6.329752 5.514294 45 H 9.243737 9.554885 2.738303 10.607398 10.889564 46 H 7.335673 6.621384 2.669118 8.596811 7.983873 47 H 11.243940 11.186320 4.651800 12.608717 12.560760 48 H 9.755755 8.829148 4.627757 10.990572 10.160942 21 22 23 24 25 21 C 0.000000 22 C 6.877805 0.000000 23 C 5.057544 8.841452 0.000000 24 C 7.794975 2.536577 9.798866 0.000000 25 C 2.090439 7.684991 5.602176 7.940353 0.000000 26 C 8.857035 3.024695 11.097469 1.399334 9.079456 27 C 7.922898 3.767705 9.755931 1.398602 7.708949 28 C 9.882747 4.405924 12.201029 2.419729 9.891868 29 C 9.052170 4.948740 10.989671 2.419707 8.645876 30 C 9.974084 5.208875 12.155770 2.794668 9.697443 31 C 11.198730 6.619078 13.430802 4.228509 10.770643 32 H 4.946469 4.216076 4.823769 5.691125 6.037478 33 H 3.196442 3.838676 6.118601 4.634776 3.873735 34 H 2.646112 4.602988 5.098842 6.028140 4.138329 35 H 6.405430 4.860638 5.737939 4.898919 6.527629 36 H 6.158854 5.777566 4.330550 6.398314 6.582418 37 H 7.007852 4.626082 5.936656 5.362716 7.594299 38 H 3.697730 5.684339 5.121588 5.621480 3.161265 39 H 4.699145 7.294512 3.367809 7.439046 4.285021 40 H 5.021374 8.493846 2.159851 9.967299 6.293855 41 H 5.777340 9.439226 2.140006 9.853106 5.529351 42 H 1.080589 6.935194 5.160571 8.175339 3.149344 43 H 7.616479 1.079278 9.812373 2.940954 8.493880 44 H 3.134861 8.510262 6.188791 8.512321 1.080665 45 H 9.031895 2.728238 11.339631 2.159879 9.482234 46 H 7.297744 4.030393 8.850711 2.142379 6.971233 47 H 10.747686 5.066261 13.191205 3.402144 10.819024 48 H 9.357885 5.889135 11.141968 3.402306 8.719028 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140782 8.073322 7.518208 8.387591 33 H 5.729867 4.912659 6.821107 6.148414 7.004313 34 H 7.064864 6.465895 8.276952 7.770589 8.591760 35 H 6.222856 4.700749 7.164993 5.885055 7.023173 36 H 7.680219 6.374561 8.740128 7.612967 8.713955 37 H 6.504141 5.571646 7.605240 6.821174 7.746595 38 H 6.953984 5.251505 7.800880 6.323463 7.529357 39 H 8.825426 7.036140 9.710164 8.110571 9.395167 40 H 11.131897 10.222923 12.367288 11.552767 12.563535 41 H 11.230159 9.506846 12.165137 10.587585 11.875872 42 H 9.166838 8.467281 10.273097 9.652257 10.497049 43 H 2.914287 4.308197 4.247704 5.307129 5.285074 44 H 9.651577 8.130469 10.352818 8.945606 10.031765 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323067 3.266359 0.000000 34 H 9.955444 2.609237 1.777474 0.000000 35 H 8.269956 3.056907 4.252504 4.737692 0.000000 36 H 9.998107 2.499118 4.718430 4.534223 1.773728 37 H 9.061788 2.475841 4.855543 4.874939 1.772307 38 H 8.696776 4.038326 2.602118 3.469906 3.476143 39 H 10.547026 4.309733 4.531629 4.586277 3.548040 40 H 13.925696 4.478118 6.132916 4.635863 6.449542 41 H 13.025595 5.787440 6.596934 6.114249 5.567998 42 H 11.768248 4.909002 3.577182 2.545421 6.839456 43 H 6.624426 5.149971 4.681319 5.387650 5.914990 44 H 11.007262 6.968969 4.770270 5.190432 7.125858 45 H 4.580119 6.836558 5.939406 7.089134 6.680793 46 H 4.595369 5.573773 4.417192 5.955175 3.853192 47 H 2.673005 8.950170 7.712439 9.118778 8.180589 48 H 2.673250 8.046658 6.631873 8.289525 6.106288 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979976 4.813312 0.000000 39 H 3.160109 4.704809 2.417816 0.000000 40 H 4.958582 6.145956 6.051973 4.946065 0.000000 41 H 4.520977 6.285802 4.772444 2.497970 4.292602 42 H 6.427904 7.183833 4.527282 5.369702 4.667895 43 H 6.811898 5.585117 6.679976 8.355048 9.333339 44 H 7.265422 8.341871 3.684971 4.668812 7.108455 45 H 7.984103 6.705834 7.484084 9.328872 11.167675 46 H 5.550977 4.970065 4.332536 6.017778 9.468323 47 H 9.722216 8.513517 8.833323 10.767383 13.269067 48 H 7.862483 7.240333 6.401315 8.083097 11.894700 41 42 43 44 45 41 H 0.000000 42 H 6.243804 0.000000 43 H 10.483842 7.600781 0.000000 44 H 5.794011 4.164927 9.321545 0.000000 45 H 11.664738 9.218120 2.254606 10.136926 0.000000 46 H 8.489360 7.909429 4.778118 7.366582 4.288357 47 H 13.215239 11.089598 4.697719 11.287717 2.452660 48 H 10.532385 10.049601 6.327488 8.897988 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747193 0.0627365 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4850637622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3500 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2281 79. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000581 -0.000002723 -0.000001854 2 9 0.000000387 -0.000002038 -0.000000343 3 9 -0.000000213 0.000001192 0.000000320 4 8 -0.000000258 0.000001310 0.000000554 5 7 0.000000165 -0.000000803 0.000002600 6 7 0.000000000 -0.000000237 -0.000001279 7 7 -0.000000299 0.000000345 0.000003356 8 7 -0.000000013 -0.000000913 0.000004846 9 7 -0.000000378 0.000002080 -0.000000544 10 6 -0.000000003 0.000000059 0.000000160 11 6 0.000000111 -0.000000354 -0.000001400 12 6 0.000000186 -0.000001199 0.000001280 13 6 -0.000000045 0.000000363 0.000000215 14 6 -0.000000100 0.000000950 -0.000002424 15 6 0.000000281 -0.000000904 -0.000001598 16 6 0.000000154 -0.000000676 -0.000000077 17 6 -0.000000363 0.000001713 0.000000478 18 6 0.000000317 -0.000001020 -0.000001438 19 6 0.000000020 -0.000000452 -0.000000080 20 6 -0.000000368 0.000002027 0.000000561 21 6 0.000000059 -0.000001525 0.000003581 22 6 0.000000511 -0.000002467 -0.000001856 23 6 -0.000000200 0.000000911 0.000000326 24 6 0.000000098 -0.000000405 -0.000001293 25 6 -0.000000119 0.000000202 0.000004603 26 6 0.000000254 -0.000001130 -0.000001595 27 6 -0.000000145 0.000000987 -0.000000815 28 6 0.000000160 -0.000000492 -0.000001427 29 6 -0.000000310 0.000001640 -0.000000626 30 6 -0.000000124 0.000000879 -0.000000870 31 6 -0.000000240 0.000001555 -0.000000744 32 1 0.000000283 -0.000001165 -0.000001748 33 1 0.000000182 -0.000001260 0.000001246 34 1 0.000000370 -0.000002122 0.000000899 35 1 -0.000000246 0.000001781 -0.000002150 36 1 -0.000000167 0.000001361 -0.000002426 37 1 0.000000025 0.000000607 -0.000003560 38 1 -0.000000345 0.000001386 0.000001579 39 1 -0.000000506 0.000002570 0.000000706 40 1 0.000000261 -0.000001296 -0.000000232 41 1 -0.000000597 0.000003079 0.000000792 42 1 0.000000382 -0.000002608 0.000003257 43 1 0.000000685 -0.000003308 -0.000001981 44 1 -0.000000427 0.000001094 0.000005442 45 1 0.000000502 -0.000002226 -0.000001982 46 1 -0.000000269 0.000001591 -0.000000582 47 1 0.000000267 -0.000001103 -0.000001635 48 1 -0.000000501 0.000002744 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005442 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000028 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= 2.36D-11 DEPred=-1.63D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.28587997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 -0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 -0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 0.00000 0.00000 0.00000 0.00000 1.94246 A26 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89635 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 0.00000 0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 0.00000 0.00000 0.00000 0.00000 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0.00000 3.13727 D120 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.031874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743811 2.565069 2 9 0 -3.543918 -1.092394 1.743307 3 9 0 -7.012259 -1.094054 -1.394664 4 8 0 -0.864936 0.257838 -1.278699 5 7 0 -2.114349 2.041052 0.697278 6 7 0 1.541057 -1.028287 0.241960 7 7 0 -1.823950 2.732783 -0.429206 8 7 0 -3.466234 3.759424 0.714485 9 7 0 8.629817 0.991770 -1.645818 10 6 0 -1.554006 -0.222500 -0.148052 11 6 0 -0.891252 -1.574423 0.258630 12 6 0 -1.417113 0.803483 1.000079 13 6 0 -3.033842 -0.459026 -0.479764 14 6 0 -0.807061 -2.534087 -0.932207 15 6 0 0.474439 -1.399992 0.874070 16 6 0 -3.958614 -0.880211 0.471242 17 6 0 -3.520148 -0.263891 -1.771322 18 6 0 2.646801 -0.984807 1.067096 19 6 0 -5.295198 -1.101250 0.199442 20 6 0 -4.854828 -0.472607 -2.096984 21 6 0 -3.095996 2.667825 1.360344 22 6 0 2.403128 -1.339554 2.362631 23 6 0 -5.719285 -0.887646 -1.100519 24 6 0 3.942758 -0.568976 0.499845 25 6 0 -2.662312 3.750478 -0.374509 26 6 0 5.123742 -0.629118 1.248040 27 6 0 4.000768 -0.101230 -0.816946 28 6 0 6.329858 -0.228340 0.701861 29 6 0 5.202479 0.301189 -1.373895 30 6 0 6.374310 0.240223 -0.615019 31 6 0 7.622253 0.655934 -1.185743 32 1 0 -1.536905 -2.014340 1.022448 33 1 0 -0.359610 1.030090 1.143014 34 1 0 -1.830307 0.414699 1.928990 35 1 0 -0.148688 -2.126426 -1.698759 36 1 0 -1.794586 -2.698521 -1.367340 37 1 0 -0.410358 -3.498496 -0.607877 38 1 0 -1.055017 1.212121 -1.357847 39 1 0 -2.820807 0.053039 -2.534422 40 1 0 -5.976132 -1.427369 0.974976 41 1 0 -5.224460 -0.319182 -3.103423 42 1 0 -3.498479 2.302289 2.294187 43 1 0 3.089271 -1.380390 3.194725 44 1 0 -2.688806 4.508218 -1.144552 45 1 0 5.108278 -0.998599 2.266782 46 1 0 3.087380 -0.056780 -1.396407 47 1 0 7.239440 -0.279306 1.288875 48 1 0 5.237969 0.663979 -2.394621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417489 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623901 4.258238 6.295287 0.000000 5 N 5.099301 3.599490 6.180180 2.940300 0.000000 6 N 2.557119 5.302370 8.708736 3.123352 4.794804 7 N 5.967990 4.723355 6.518845 2.786879 1.353436 8 N 7.173851 4.960307 6.370170 4.795898 2.186479 9 N 9.346069 12.807409 15.782531 9.530150 11.046637 10 C 3.869293 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077865 6.358526 2.391914 3.841879 12 C 3.690879 2.944493 6.375037 2.407375 1.452379 13 C 5.021825 2.367145 4.131357 2.419988 2.912264 14 C 3.907879 4.089895 6.386865 2.813939 5.029524 15 C 1.747038 4.122789 7.828882 3.029314 4.309740 16 C 5.222602 1.354674 3.584980 3.732063 3.462107 17 C 6.261436 3.611038 3.609139 2.750460 3.658280 18 C 2.535371 6.228471 9.968432 4.402184 5.653418 19 C 6.520804 2.334647 2.342973 4.864077 4.498856 20 C 7.398281 4.104930 2.352436 4.137920 4.651516 21 C 5.973678 3.806119 6.089247 4.213101 1.340199 22 C 1.716439 5.984313 10.140367 5.146959 5.882983 23 C 7.482400 3.586292 1.341979 4.990851 4.980453 24 C 3.982000 7.607266 11.130017 5.192376 6.598468 25 C 7.103083 5.358711 6.590315 4.030713 2.090724 26 C 4.704288 8.694150 12.429102 6.560134 7.734540 27 C 4.972035 8.028673 11.072770 4.900737 6.654089 28 C 6.077263 9.966076 13.533550 7.478238 8.743843 29 C 6.288566 9.389275 12.294184 6.068317 7.800824 30 C 6.761107 10.281480 13.475473 7.269626 8.776243 31 C 8.190990 11.675589 14.740253 8.497029 10.013279 32 H 2.769561 2.323300 6.055481 3.302971 4.109183 33 H 3.307872 3.873643 7.430312 2.591606 2.073604 34 H 3.421670 2.289601 6.338426 3.353478 2.059810 35 H 4.373720 4.944151 6.947437 2.524713 5.193523 36 H 4.778756 3.913558 5.458862 3.100350 5.179618 37 H 3.806138 4.597455 7.070041 3.842745 5.940842 38 H 5.232127 4.595930 6.388155 0.976243 2.456185 39 H 6.478031 4.487078 4.492565 2.333285 3.859425 40 H 6.916148 2.572587 2.607652 5.834664 5.198118 41 H 8.356034 5.187761 2.591623 4.761094 5.448744 42 H 5.871197 3.439391 6.122860 4.886803 2.129362 43 H 2.452215 6.796232 11.098891 6.191209 6.709782 44 H 8.040894 6.359072 7.080979 4.627118 3.131971 45 H 4.434233 8.668525 12.661860 7.058920 7.991818 46 H 4.900544 7.409752 10.152766 3.966566 5.986852 47 H 6.776526 10.823513 14.525017 8.518325 9.655435 48 H 7.110701 9.865538 12.416065 6.217369 8.093995 6 7 8 9 10 6 N 0.000000 7 N 5.091108 0.000000 8 N 6.943948 2.249249 0.000000 9 N 7.608866 10.667357 12.631127 0.000000 10 C 3.221928 2.980875 4.500701 10.364748 0.000000 11 C 2.492924 4.460388 5.940392 10.043059 1.559592 12 C 3.561024 2.435276 3.608054 10.391199 1.545828 13 C 4.666331 3.413801 4.405510 11.811241 1.534891 14 C 3.026509 5.387670 7.027878 10.099285 2.552696 15 C 1.294373 4.905196 6.494147 8.864567 2.558478 16 C 5.506440 4.292007 4.672025 12.901738 2.568706 17 C 5.500309 3.695730 4.729610 12.215321 2.549987 18 C 1.380366 6.003916 7.746048 6.860265 4.438973 19 C 6.836777 5.210045 5.218863 14.201822 3.858688 20 C 6.832773 4.716167 5.267128 13.571426 3.841395 21 C 6.034426 2.196545 1.321286 12.220510 3.606518 22 C 2.310259 6.499727 7.947664 7.763659 4.817701 23 C 7.384755 5.360206 5.474098 14.481929 4.324253 24 C 2.458788 6.709669 8.583372 5.385937 5.545650 25 C 6.394133 1.319677 1.353617 11.693539 4.130881 26 C 3.742615 7.898478 9.660832 4.826412 6.834232 27 C 2.833883 6.489169 8.544358 4.828019 5.596217 28 C 4.876888 8.748265 10.576665 3.505721 7.929546 29 C 4.217168 7.495051 9.563854 3.506777 6.886729 30 C 5.069898 8.570813 10.535115 2.591270 7.955524 31 C 6.469612 9.701361 11.670350 1.157428 9.276432 32 H 3.324954 4.972411 6.095368 10.932456 2.140340 33 H 2.943017 2.741410 4.157405 9.412165 2.159263 34 H 4.036629 3.306757 3.916435 11.069167 2.190084 35 H 2.797773 5.294353 7.174475 9.316012 2.829230 36 H 4.062763 5.511807 6.988094 11.061825 2.770419 37 H 3.260701 6.392104 7.985263 10.147145 3.500217 38 H 3.783968 1.940629 4.073975 9.691620 1.941837 39 H 5.282369 3.550590 4.970842 11.523351 2.715781 40 H 7.563380 6.043113 5.768039 15.035111 4.718910 41 H 7.580675 5.294279 5.856860 13.992290 4.713363 42 H 6.379757 3.225871 2.149358 12.819386 4.014981 43 H 3.352576 7.361440 8.691601 7.730177 5.837370 44 H 7.104016 2.100444 2.149675 11.862879 4.965931 45 H 4.101933 8.321498 9.928275 5.627721 7.128799 46 H 2.453403 5.730471 7.872048 5.646261 4.809191 47 H 5.841966 9.704098 11.456558 3.487292 8.910257 48 H 4.845873 7.616659 9.747382 3.488952 7.208595 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529362 0.000000 14 C 1.531709 3.904518 3.077196 0.000000 15 C 1.508080 2.906742 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391767 3.825868 4.481563 17 C 3.570614 3.639053 1.393805 3.635759 4.923977 18 C 3.676832 4.440481 5.910916 4.280963 2.220089 19 C 4.429688 4.394152 2.446938 4.845310 5.816621 20 C 4.740554 4.799801 2.435483 4.689438 6.171572 21 C 4.906255 2.534603 3.628645 6.128206 5.434299 22 C 3.915983 4.587307 6.197997 4.752702 2.437069 23 C 5.062494 5.077511 2.789383 5.183536 6.521021 24 C 4.943356 5.555366 7.045897 5.336030 3.586066 25 C 5.647308 3.482067 4.227178 6.576377 6.158368 26 C 6.168686 6.700493 8.340288 6.599758 4.727591 27 C 5.221018 5.785630 7.051769 5.389555 4.120839 28 C 7.358861 7.821071 9.440780 7.676084 5.973973 29 C 6.581537 7.050323 8.319518 6.659463 5.504701 30 C 7.539536 7.976971 9.435071 7.705160 6.302077 31 C 8.918547 9.301061 10.737500 9.016310 7.717572 32 H 1.092618 2.820457 2.629917 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148507 2.583267 34 H 2.761980 1.088466 2.830899 4.234243 3.117341 35 H 2.165059 4.180549 3.548279 1.089608 2.745076 36 H 2.173335 4.243959 2.709038 1.091597 3.443627 37 H 2.164290 4.701712 4.017146 1.092084 2.717122 38 H 3.225623 2.420312 2.734869 3.778456 3.760828 39 H 3.764698 3.876367 2.128195 3.649039 4.958605 40 H 5.137196 5.075627 3.422139 5.619740 6.451419 41 H 5.626341 5.709202 3.420811 5.397536 7.033210 42 H 5.096079 2.872842 3.941517 6.406550 5.613172 43 H 4.950038 5.467474 7.200229 5.791717 3.496165 44 H 6.496048 4.465614 5.023396 7.292469 6.999136 45 H 6.352843 6.887144 8.609806 6.898006 4.855227 46 H 4.568578 5.174326 6.202531 4.638879 3.713051 47 H 8.297403 8.728788 10.425963 8.646584 6.869733 48 H 7.043972 7.472186 8.564500 6.993473 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633061 6.826976 0.000000 19 C 1.381734 2.781346 7.990103 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758082 4.310708 6.812300 4.515542 4.990884 22 C 6.652827 7.302863 1.365149 8.000025 8.562575 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907552 7.806807 1.474515 9.258153 9.173350 25 C 4.882517 4.336142 7.258638 5.549845 5.060484 26 C 9.118973 9.163338 2.508882 10.482213 10.525471 27 C 8.100495 7.582972 2.482649 9.404684 8.955334 28 C 10.311682 10.155812 3.777638 11.668605 11.532147 29 C 9.419441 8.749942 3.760813 10.707168 10.112915 30 C 10.450104 9.974541 4.269020 11.774562 11.348916 31 C 11.799231 11.195628 5.702845 13.109805 12.561112 32 H 2.730339 3.847399 4.308751 3.954218 4.807953 33 H 4.129571 4.489626 3.619956 5.458294 5.741313 34 H 2.886436 4.124119 4.769274 4.158715 5.113072 35 H 4.558234 3.852407 4.094876 5.580387 5.004145 36 H 3.371892 3.011343 5.346888 4.154560 3.853850 37 H 4.539828 4.635414 4.297719 5.500929 5.579137 38 H 4.019241 2.902833 4.940678 5.075034 4.221753 39 H 3.346577 1.082517 6.628937 3.863807 2.145902 40 H 2.150235 3.863638 8.634775 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696371 4.807714 7.076385 4.381808 5.368623 43 H 7.572333 8.342219 2.208862 8.907804 9.588273 44 H 5.767007 4.884363 7.970785 6.329750 5.514290 45 H 9.243728 9.554884 2.738303 10.607391 10.889564 46 H 7.335679 6.621396 2.669118 8.596817 7.983884 47 H 11.243933 11.186321 4.651800 12.608712 12.560762 48 H 9.755759 8.829159 4.627757 10.990578 10.160953 21 22 23 24 25 21 C 0.000000 22 C 6.877792 0.000000 23 C 5.057556 8.841449 0.000000 24 C 7.794960 2.536578 9.798867 0.000000 25 C 2.090439 7.684987 5.602176 7.940348 0.000000 26 C 8.857005 3.024694 11.097468 1.399334 9.079436 27 C 7.922899 3.767706 9.755937 1.398602 7.708959 28 C 9.882717 4.405924 12.201029 2.419729 9.891849 29 C 9.052167 4.948741 10.989677 2.419707 8.645884 30 C 9.974067 5.208876 12.155774 2.794668 9.697436 31 C 11.198711 6.619079 13.430806 4.228510 10.770635 32 H 4.946475 4.216075 4.823767 5.691125 6.037480 33 H 3.196438 3.838671 6.118600 4.634766 3.873735 34 H 2.646111 4.602979 5.098841 6.028130 4.138328 35 H 6.405434 4.860640 5.737946 4.898922 6.527629 36 H 6.158864 5.777567 4.330557 6.398317 6.582420 37 H 7.007857 4.626083 5.936661 5.362719 7.594299 38 H 3.697733 5.684344 5.121585 5.621484 3.161266 39 H 4.699153 7.294514 3.367809 7.439052 4.285021 40 H 5.021386 8.493839 2.159851 9.967296 6.293856 41 H 5.777351 9.439226 2.140006 9.853112 5.529349 42 H 1.080589 6.935176 5.160591 8.175319 3.149344 43 H 7.616465 1.079278 9.812369 2.940954 8.493877 44 H 3.134861 8.510261 6.188788 8.512319 1.080665 45 H 9.031855 2.728237 11.339627 2.159880 9.482205 46 H 7.297760 4.030394 8.850720 2.142379 6.971259 47 H 10.747648 5.066261 13.191203 3.402144 10.818997 48 H 9.357892 5.889136 11.141977 3.402306 8.719046 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140781 8.073323 7.518208 8.387591 33 H 5.729848 4.912660 6.821088 6.148412 7.004302 34 H 7.064846 6.465894 8.276934 7.770586 8.591750 35 H 6.222866 4.700744 7.165003 5.885052 7.023177 36 H 7.680228 6.374557 8.740136 7.612964 8.713958 37 H 6.504153 5.571639 7.605251 6.821168 7.746598 38 H 6.953983 5.251518 7.800879 6.323474 7.529362 39 H 8.825430 7.036151 9.710169 8.110582 9.395176 40 H 11.131890 10.222924 12.367282 11.552769 12.563534 41 H 11.230163 9.506856 12.165143 10.587596 11.875881 42 H 9.166803 8.467276 10.273062 9.652249 10.497026 43 H 2.914286 4.308199 4.247704 5.307131 5.285075 44 H 9.651561 8.130482 10.352803 8.945618 10.031762 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323055 3.266361 0.000000 34 H 9.955433 2.609240 1.777474 0.000000 35 H 8.269960 3.056907 4.252500 4.737691 0.000000 36 H 9.998110 2.499118 4.718429 4.534226 1.773728 37 H 9.061791 2.475841 4.855541 4.874940 1.772307 38 H 8.696781 4.038326 2.602121 3.469906 3.476140 39 H 10.547035 4.309732 4.531629 4.586277 3.548045 40 H 13.925694 4.478116 6.132917 4.635863 6.449547 41 H 13.025605 5.787438 6.596933 6.114248 5.568004 42 H 11.768224 4.909010 3.577176 2.545420 6.839462 43 H 6.624428 5.149970 4.681315 5.387641 5.914992 44 H 11.007258 6.968969 4.770271 5.190431 7.125857 45 H 4.580118 6.836560 5.939380 7.089109 6.680808 46 H 4.595369 5.573771 4.417204 5.955183 3.853178 47 H 2.673005 8.950171 7.712416 9.118755 8.180601 48 H 2.673250 8.046657 6.631877 8.289528 6.106280 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979972 4.813310 0.000000 39 H 3.160110 4.704811 2.417812 0.000000 40 H 4.958589 6.145961 6.051970 4.946065 0.000000 41 H 4.520981 6.285807 4.772439 2.497970 4.292602 42 H 6.427919 7.183841 4.527286 5.369714 4.667916 43 H 6.811899 5.585119 6.679981 8.355051 9.333329 44 H 7.265422 8.341871 3.684971 4.668810 7.108453 45 H 7.984116 6.705855 7.484078 9.328874 11.167666 46 H 5.550967 4.970046 4.332558 6.017792 9.468328 47 H 9.722227 8.513533 8.833318 10.767387 13.269059 48 H 7.862477 7.240321 6.401331 8.083110 11.894705 41 42 43 44 45 41 H 0.000000 42 H 6.243822 0.000000 43 H 10.483842 7.600760 0.000000 44 H 5.794006 4.164927 9.321545 0.000000 45 H 11.664741 9.218073 2.254602 10.136900 0.000000 46 H 8.489372 7.909440 4.778121 7.366611 4.288357 47 H 13.215244 11.089553 4.697717 11.287693 2.452659 48 H 10.532398 10.049602 6.327491 8.898011 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747193 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4850653794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3274 568. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3313 2885. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000586 -0.000002725 -0.000001896 2 9 0.000000383 -0.000002032 -0.000000351 3 9 -0.000000217 0.000001179 0.000000314 4 8 -0.000000205 0.000001335 0.000000529 5 7 0.000000173 -0.000000958 0.000002832 6 7 0.000000046 -0.000000120 -0.000001333 7 7 -0.000000224 0.000000204 0.000003535 8 7 -0.000000035 -0.000000939 0.000004680 9 7 -0.000000334 0.000002086 -0.000000605 10 6 -0.000000067 0.000000156 0.000000145 11 6 0.000000130 -0.000000416 -0.000001365 12 6 0.000000080 -0.000000987 0.000001254 13 6 -0.000000160 0.000000313 0.000000239 14 6 -0.000000085 0.000000929 -0.000002458 15 6 0.000000255 -0.000000987 -0.000001499 16 6 0.000000060 -0.000000646 -0.000000208 17 6 -0.000000332 0.000001708 0.000000546 18 6 0.000000243 -0.000001162 -0.000001446 19 6 0.000000230 -0.000000445 0.000000061 20 6 -0.000000376 0.000002028 0.000000538 21 6 0.000000261 -0.000001732 0.000003408 22 6 0.000000515 -0.000002409 -0.000001791 23 6 -0.000000235 0.000000917 0.000000284 24 6 0.000000101 -0.000000372 -0.000001308 25 6 -0.000000333 0.000000563 0.000004619 26 6 0.000000375 -0.000001152 -0.000001547 27 6 -0.000000132 0.000001072 -0.000000936 28 6 0.000000178 -0.000000533 -0.000001415 29 6 -0.000000307 0.000001661 -0.000000570 30 6 -0.000000115 0.000000893 -0.000000957 31 6 -0.000000374 0.000001517 -0.000000611 32 1 0.000000308 -0.000001139 -0.000001764 33 1 0.000000179 -0.000001287 0.000001240 34 1 0.000000396 -0.000002127 0.000000869 35 1 -0.000000249 0.000001788 -0.000002148 36 1 -0.000000155 0.000001381 -0.000002414 37 1 0.000000003 0.000000620 -0.000003543 38 1 -0.000000321 0.000001320 0.000001608 39 1 -0.000000499 0.000002561 0.000000711 40 1 0.000000241 -0.000001302 -0.000000243 41 1 -0.000000620 0.000003072 0.000000766 42 1 0.000000366 -0.000002592 0.000003242 43 1 0.000000690 -0.000003305 -0.000002002 44 1 -0.000000398 0.000001093 0.000005425 45 1 0.000000497 -0.000002264 -0.000001998 46 1 -0.000000264 0.000001613 -0.000000558 47 1 0.000000258 -0.000001141 -0.000001647 48 1 -0.000000518 0.000002765 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005425 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000054 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -4.87D-11 DEPred=-4.03D-12 R= 1.21D+01 Trust test= 1.21D+01 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-5.87028405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 -0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 -0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 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0.00000 2.11000 A59 2.24979 -0.00000 0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 -0.00000 0.00000 0.00000 0.00000 2.13127 A63 2.12227 0.00000 0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10034 A75 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09935 A77 2.09339 0.00000 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-0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.301868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747310 -1.743809 2.565085 2 9 0 -3.543928 -1.092370 1.743315 3 9 0 -7.012252 -1.094064 -1.394672 4 8 0 -0.864929 0.257823 -1.278695 5 7 0 -2.114345 2.041057 0.697262 6 7 0 1.541054 -1.028284 0.241973 7 7 0 -1.823935 2.732781 -0.429223 8 7 0 -3.466236 3.759425 0.714440 9 7 0 8.629801 0.991797 -1.645825 10 6 0 -1.554004 -0.222503 -0.148045 11 6 0 -0.891254 -1.574424 0.258651 12 6 0 -1.417112 0.803490 1.000077 13 6 0 -3.033839 -0.459030 -0.479761 14 6 0 -0.807066 -2.534100 -0.932175 15 6 0 0.474439 -1.399991 0.874088 16 6 0 -3.958617 -0.880202 0.471246 17 6 0 -3.520138 -0.263910 -1.771323 18 6 0 2.646802 -0.984808 1.067102 19 6 0 -5.295199 -1.101242 0.199442 20 6 0 -4.854818 -0.472626 -2.096989 21 6 0 -3.096003 2.667831 1.360311 22 6 0 2.403135 -1.339554 2.362639 23 6 0 -5.719280 -0.887653 -1.100524 24 6 0 3.942756 -0.568975 0.499847 25 6 0 -2.662300 3.750475 -0.374543 26 6 0 5.123758 -0.629210 1.248006 27 6 0 4.000745 -0.101134 -0.816911 28 6 0 6.329871 -0.228425 0.701826 29 6 0 5.202452 0.301293 -1.373861 30 6 0 6.374301 0.240237 -0.615021 31 6 0 7.622241 0.655955 -1.185746 32 1 0 -1.536908 -2.014330 1.022475 33 1 0 -0.359609 1.030096 1.143013 34 1 0 -1.830309 0.414715 1.928990 35 1 0 -0.148687 -2.126451 -1.698729 36 1 0 -1.794590 -2.698532 -1.367310 37 1 0 -0.410371 -3.498509 -0.607833 38 1 0 -1.055005 1.212106 -1.357850 39 1 0 -2.820793 0.053010 -2.534423 40 1 0 -5.976139 -1.427351 0.974977 41 1 0 -5.224445 -0.319214 -3.103432 42 1 0 -3.498497 2.302301 2.294151 43 1 0 3.089283 -1.380386 3.194729 44 1 0 -2.688786 4.508210 -1.144592 45 1 0 5.108309 -0.998773 2.266718 46 1 0 3.087342 -0.056616 -1.396346 47 1 0 7.239468 -0.279464 1.288810 48 1 0 5.237926 0.664159 -2.394562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417511 0.000000 3 F 8.735711 4.677204 0.000000 4 O 4.623904 4.258239 6.295287 0.000000 5 N 5.099318 3.599486 6.180183 2.940301 0.000000 6 N 2.557119 5.302375 8.708730 3.123340 4.794797 7 N 5.968002 4.723355 6.518855 2.786882 1.353436 8 N 7.173872 4.960295 6.370160 4.795894 2.186480 9 N 9.346067 12.807408 15.782513 9.530131 11.046613 10 C 3.869301 2.879881 5.666231 1.408512 2.480369 11 C 2.834294 3.077870 6.358525 2.391914 3.841879 12 C 3.690895 2.944492 6.375039 2.407375 1.452378 13 C 5.021836 2.367146 4.131356 2.419989 2.912264 14 C 3.907873 4.089896 6.386858 2.813940 5.029524 15 C 1.747038 4.122797 7.828883 3.029311 4.309743 16 C 5.222617 1.354674 3.584979 3.732064 3.462106 17 C 6.261442 3.611038 3.609139 2.750459 3.658284 18 C 2.535371 6.228480 9.968430 4.402175 5.653420 19 C 6.520819 2.334647 2.342973 4.864077 4.498856 20 C 7.398289 4.104931 2.352436 4.137920 4.651520 21 C 5.973701 3.806106 6.089236 4.213097 1.340199 22 C 1.716439 5.984331 10.140374 5.146957 5.882996 23 C 7.482411 3.586292 1.341978 4.990850 4.980455 24 C 3.982000 7.607273 11.130011 5.192363 6.598463 25 C 7.103099 5.358707 6.590319 4.030714 2.090725 26 C 4.704288 8.694172 12.429102 6.560138 7.734583 27 C 4.972034 8.028661 11.072751 4.900701 6.654023 28 C 6.077262 9.966093 13.533547 7.478238 8.743875 29 C 6.288564 9.389263 12.294164 6.068283 7.800760 30 C 6.761105 10.281481 13.475460 7.269609 8.776226 31 C 8.190988 11.675589 14.740238 8.497011 10.013258 32 H 2.769563 2.323306 6.055484 3.302971 4.109181 33 H 3.307886 3.873643 7.430314 2.591606 2.073604 34 H 3.421690 2.289600 6.338429 3.353478 2.059810 35 H 4.373710 4.944154 6.947432 2.524717 5.193526 36 H 4.778753 3.913557 5.458852 3.100348 5.179614 37 H 3.806128 4.597454 7.070029 3.842747 5.940841 38 H 5.232131 4.595930 6.388159 0.976243 2.456185 39 H 6.478032 4.487077 4.492565 2.333283 3.859428 40 H 6.916166 2.572588 2.607651 5.834665 5.198118 41 H 8.356040 5.187761 2.591623 4.761094 5.448750 42 H 5.871226 3.439371 6.122841 4.886799 2.129362 43 H 2.452217 6.796252 11.098901 6.191207 6.709796 44 H 8.040908 6.359070 7.080987 4.627119 3.131972 45 H 4.434232 8.668559 12.661867 7.058934 7.991902 46 H 4.900542 7.409724 10.152740 3.966505 5.986733 47 H 6.776525 10.823540 14.525019 8.518333 9.655494 48 H 7.110699 9.865514 12.416038 6.217323 8.093893 6 7 8 9 10 6 N 0.000000 7 N 5.091096 0.000000 8 N 6.943942 2.249248 0.000000 9 N 7.608866 10.667321 12.631101 0.000000 10 C 3.221921 2.980877 4.500696 10.364735 0.000000 11 C 2.492924 4.460390 5.940389 10.043057 1.559592 12 C 3.561020 2.435276 3.608053 10.391184 1.545828 13 C 4.666326 3.413807 4.405501 11.811227 1.534892 14 C 3.026511 5.387673 7.027872 10.099292 2.552696 15 C 1.294374 4.905196 6.494150 8.864566 2.558479 16 C 5.506440 4.292011 4.672014 12.901730 2.568707 17 C 5.500300 3.695740 4.729603 12.215301 2.549987 18 C 1.380365 6.003911 7.746054 6.860264 4.438971 19 C 6.836775 5.210051 5.218851 14.201811 3.858688 20 C 6.832765 4.716178 5.267120 13.571405 3.841396 21 C 6.034422 2.196545 1.321287 12.220492 3.606513 22 C 2.310260 6.499733 7.947683 7.763655 4.817706 23 C 7.384749 5.360215 5.474087 14.481913 4.324253 24 C 2.458788 6.709656 8.583371 5.385935 5.545645 25 C 6.394124 1.319677 1.353617 11.693503 4.130881 26 C 3.742610 7.898513 9.660891 4.826412 6.834242 27 C 2.833888 6.489088 8.544282 4.828018 5.596190 28 C 4.876885 8.748289 10.576711 3.505721 7.929552 29 C 4.217171 7.494971 9.563778 3.506776 6.886704 30 C 5.069898 8.570785 10.535099 2.591270 7.955514 31 C 6.469612 9.701328 11.670328 1.157428 9.276421 32 H 3.324954 4.972412 6.095362 10.932456 2.140340 33 H 2.943012 2.741407 4.157408 9.412150 2.159262 34 H 4.036628 3.306757 3.916436 11.069156 2.190084 35 H 2.797770 5.294359 7.174472 9.316014 2.829232 36 H 4.062763 5.511808 6.988081 11.061827 2.770416 37 H 3.260712 6.392108 7.985256 10.147166 3.500216 38 H 3.783953 1.940632 4.073972 9.691591 1.941836 39 H 5.282355 3.550601 4.970836 11.523325 2.715780 40 H 7.563381 6.043118 5.768027 15.035104 4.718910 41 H 7.580665 5.294292 5.856853 13.992265 4.713364 42 H 6.379758 3.225871 2.149358 12.819377 4.014974 43 H 3.352576 7.361446 8.691624 7.730171 5.837375 44 H 7.104004 2.100444 2.149676 11.862833 4.965932 45 H 4.101923 8.321575 9.928386 5.627723 7.128821 46 H 2.453413 5.730332 7.871910 5.646260 4.809144 47 H 5.841962 9.704150 11.456641 3.487293 8.910272 48 H 4.845878 7.616536 9.747256 3.488949 7.208558 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525872 2.529364 0.000000 14 C 1.531710 3.904518 3.077193 0.000000 15 C 1.508080 2.906745 3.876381 2.488181 0.000000 16 C 3.152120 3.094144 1.391767 3.825866 4.481568 17 C 3.570613 3.639055 1.393805 3.635753 4.923975 18 C 3.676830 4.440484 5.910915 4.280960 2.220088 19 C 4.429688 4.394153 2.446938 4.845305 5.816625 20 C 4.740553 4.799804 2.435483 4.689431 6.171571 21 C 4.906251 2.534603 3.628634 6.128199 5.434303 22 C 3.915984 4.587320 6.198004 4.752698 2.437069 23 C 5.062494 5.077513 2.789383 5.183530 6.521023 24 C 4.943355 5.555365 7.045893 5.336030 3.586066 25 C 5.647308 3.482068 4.227179 6.576377 6.158370 26 C 6.168681 6.700528 8.340295 6.599732 4.727588 27 C 5.221022 5.785582 7.051746 5.389587 4.120842 28 C 7.358856 7.821096 9.440784 7.676065 5.973971 29 C 6.581540 7.050278 8.319495 6.659493 5.504703 30 C 7.539535 7.976961 9.435061 7.705165 6.302076 31 C 8.918547 9.301048 10.737488 9.016317 7.717571 32 H 1.092618 2.820455 2.629920 2.150230 2.108305 33 H 2.801476 1.090914 3.464447 4.148508 2.583269 34 H 2.761979 1.088466 2.830900 4.234242 3.117345 35 H 2.165059 4.180551 3.548279 1.089608 2.745072 36 H 2.173335 4.243956 2.709031 1.091597 3.443627 37 H 2.164289 4.701712 4.017141 1.092084 2.717123 38 H 3.225622 2.420311 2.734871 3.778457 3.760824 39 H 3.764695 3.876368 2.128194 3.649032 4.958600 40 H 5.137198 5.075629 3.422139 5.619736 6.451425 41 H 5.626340 5.709205 3.420812 5.397529 7.033208 42 H 5.096074 2.872843 3.941502 6.406541 5.613178 43 H 4.950039 5.467487 7.200236 5.791713 3.496166 44 H 6.496048 4.465614 5.023398 7.292471 6.999136 45 H 6.352831 6.887209 8.609823 6.897957 4.855219 46 H 4.568587 5.174237 6.202494 4.638944 3.713057 47 H 8.297396 8.728833 10.425973 8.646552 6.869730 48 H 7.043979 7.472115 8.564468 6.993523 6.134785 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633065 6.826969 0.000000 19 C 1.381734 2.781345 7.990105 0.000000 20 C 2.750478 1.389601 8.157703 2.421299 0.000000 21 C 3.758068 4.310699 6.812309 4.515528 4.990875 22 C 6.652839 7.302864 1.365150 8.000036 8.562578 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907552 7.806797 1.474515 9.258152 9.173340 25 C 4.882516 4.336147 7.258638 5.549845 5.060489 26 C 9.118985 9.163337 2.508882 10.482222 10.525469 27 C 8.100478 7.582947 2.482650 9.404667 8.955311 28 C 10.311691 10.155807 3.777637 11.668610 11.532141 29 C 9.419424 8.749916 3.760812 10.707151 10.112891 30 C 10.450098 9.974524 4.269019 11.774555 11.348900 31 C 11.799224 11.195609 5.702843 13.109796 12.561094 32 H 2.730344 3.847400 4.308751 3.954222 4.807956 33 H 4.129572 4.489627 3.619960 5.458294 5.741315 34 H 2.886437 4.124121 4.769281 4.158717 5.113075 35 H 4.558234 3.852404 4.094867 5.580385 5.004140 36 H 3.371888 3.011333 5.346885 4.154553 3.853840 37 H 4.539824 4.635407 4.297721 5.500921 5.579127 38 H 4.019242 2.902837 4.940668 5.075035 4.221757 39 H 3.346577 1.082517 6.628925 3.863806 2.145903 40 H 2.150235 3.863638 8.634781 1.082349 3.406734 41 H 3.833452 2.163847 8.932687 3.394930 1.083091 42 H 3.696352 4.807701 7.076400 4.381786 5.368607 43 H 7.572348 8.342221 2.208861 8.907818 9.588278 44 H 5.767008 4.884369 7.970781 6.329753 5.514298 45 H 9.243751 9.554889 2.738301 10.607409 10.889568 46 H 7.335649 6.621358 2.669119 8.596790 7.983851 47 H 11.243950 11.186321 4.651800 12.608724 12.560761 48 H 9.755732 8.829124 4.627757 10.990551 10.160921 21 22 23 24 25 21 C 0.000000 22 C 6.877814 0.000000 23 C 5.057545 8.841456 0.000000 24 C 7.794963 2.536577 9.798862 0.000000 25 C 2.090439 7.684999 5.602179 7.940339 0.000000 26 C 8.857063 3.024696 11.097471 1.399334 9.079483 27 C 7.922834 3.767703 9.755918 1.398603 7.708875 28 C 9.882763 4.405924 12.201028 2.419729 9.891884 29 C 9.052103 4.948736 10.989656 2.419707 8.645798 30 C 9.974057 5.208873 12.155762 2.794667 9.697410 31 C 11.198697 6.619075 13.430792 4.228508 10.770603 32 H 4.946468 4.216077 4.823771 5.691126 6.037479 33 H 3.196443 3.838683 6.118602 4.634764 3.873735 34 H 2.646112 4.602995 5.098844 6.028132 4.138330 35 H 6.405431 4.860629 5.737942 4.898916 6.527633 36 H 6.158850 5.777564 4.330548 6.398315 6.582416 37 H 7.007850 4.626080 5.936651 5.362727 7.594299 38 H 3.697730 5.684342 5.121588 5.621468 3.161267 39 H 4.699147 7.294510 3.367809 7.439036 4.285026 40 H 5.021373 8.493854 2.159850 9.967298 6.293856 41 H 5.777343 9.439227 2.140006 9.853100 5.529357 42 H 1.080589 6.935205 5.160572 8.175329 3.149344 43 H 7.616490 1.079278 9.812379 2.940952 8.493890 44 H 3.134861 8.510269 6.188794 8.512305 1.080665 45 H 9.031960 2.728241 11.339636 2.159879 9.482299 46 H 7.297638 4.030389 8.850691 2.142379 6.971113 47 H 10.747726 5.066262 13.191208 3.402144 10.819065 48 H 9.357785 5.889131 11.141948 3.402305 8.718910 26 27 28 29 30 26 C 0.000000 27 C 2.409130 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420775 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806900 6.140787 8.073320 7.518213 8.387592 33 H 5.729890 4.912603 6.821119 6.148361 7.004292 34 H 7.064883 6.465853 8.276962 7.770549 8.591744 35 H 6.222833 4.700776 7.164976 5.885081 7.023177 36 H 7.680203 6.374584 8.740116 7.612989 8.713959 37 H 6.504122 5.571698 7.605230 6.821223 7.746615 38 H 6.953995 5.251459 7.800884 6.323418 7.529337 39 H 8.825423 7.036120 9.710158 8.110550 9.395154 40 H 11.131904 10.222911 12.367292 11.552755 12.563531 41 H 11.230156 9.506832 12.165132 10.587569 11.875861 42 H 9.166868 8.467221 10.273115 9.652195 10.497025 43 H 2.914290 4.308191 4.247704 5.307122 5.285069 44 H 9.651604 8.130390 10.352833 8.945522 10.031729 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386362 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867058 2.145989 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323042 3.266358 0.000000 34 H 9.955425 2.609237 1.777473 0.000000 35 H 8.269961 3.056907 4.252503 4.737692 0.000000 36 H 9.998113 2.499121 4.718427 4.534222 1.773728 37 H 9.061810 2.475839 4.855544 4.874938 1.772308 38 H 8.696754 4.038325 2.602117 3.469905 3.476144 39 H 10.547011 4.309731 4.531629 4.586278 3.548040 40 H 13.925689 4.478121 6.132918 4.635866 6.449545 41 H 13.025583 5.787440 6.596935 6.114252 5.567999 42 H 11.768218 4.909002 3.577184 2.545422 6.839457 43 H 6.624421 5.149973 4.681327 5.387659 5.914981 44 H 11.007218 6.968970 4.770270 5.190432 7.125862 45 H 4.580119 6.836549 5.939457 7.089177 6.680751 46 H 4.595369 5.573781 4.417098 5.955108 3.853251 47 H 2.673004 8.950166 7.712469 9.118803 8.180562 48 H 2.673249 8.046665 6.631798 8.289467 6.106332 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979970 4.813312 0.000000 39 H 3.160099 4.704803 2.417816 0.000000 40 H 4.958584 6.145954 6.051972 4.946065 0.000000 41 H 4.520971 6.285796 4.772444 2.497972 4.292602 42 H 6.427902 7.183831 4.527282 5.369704 4.667894 43 H 6.811897 5.585115 6.679979 8.355047 9.333348 44 H 7.265419 8.341872 3.684972 4.668818 7.108456 45 H 7.984069 6.705785 7.484111 9.328873 11.167688 46 H 5.551021 4.970149 4.332457 6.017749 9.468304 47 H 9.722195 8.513492 8.833339 10.767381 13.269077 48 H 7.862520 7.240405 6.401250 8.083070 11.894681 41 42 43 44 45 41 H 0.000000 42 H 6.243808 0.000000 43 H 10.483845 7.600794 0.000000 44 H 5.794017 4.164927 9.321553 0.000000 45 H 11.664738 9.218186 2.254617 10.136991 0.000000 46 H 8.489341 7.909332 4.778111 7.366456 4.288357 47 H 13.215237 11.089640 4.697721 11.287759 2.452661 48 H 10.532365 10.049509 6.327480 8.897860 4.950725 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747187 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4854100657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2846 2649. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1012. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1626 725. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000688 -0.000002844 -0.000001724 2 9 0.000000507 -0.000002034 -0.000000286 3 9 -0.000000352 0.000001195 0.000000250 4 8 -0.000000357 0.000001422 0.000000640 5 7 -0.000000218 -0.000000282 0.000002054 6 7 -0.000000256 -0.000000668 -0.000001242 7 7 -0.000000025 0.000000506 0.000003426 8 7 -0.000000114 -0.000000919 0.000005214 9 7 -0.000000392 0.000002064 -0.000000450 10 6 0.000000006 -0.000000162 0.000000091 11 6 0.000000108 -0.000000165 -0.000001489 12 6 0.000000249 -0.000001477 0.000001169 13 6 0.000000055 0.000000380 0.000000588 14 6 -0.000000152 0.000001056 -0.000002263 15 6 0.000000302 -0.000000509 -0.000001941 16 6 0.000000567 -0.000000585 -0.000000223 17 6 -0.000000376 0.000001746 0.000000396 18 6 0.000000703 -0.000000661 -0.000001212 19 6 -0.000000485 -0.000000468 -0.000000430 20 6 -0.000000306 0.000002036 0.000000457 21 6 -0.000000019 -0.000001270 0.000003768 22 6 0.000000397 -0.000002555 -0.000002020 23 6 -0.000000026 0.000000835 0.000000717 24 6 0.000000022 -0.000000488 -0.000001298 25 6 0.000000158 -0.000000555 0.000004426 26 6 -0.000000009 -0.000001174 -0.000001697 27 6 -0.000000155 0.000000875 -0.000000454 28 6 0.000000198 -0.000000356 -0.000001755 29 6 -0.000000135 0.000001678 -0.000000699 30 6 -0.000000086 0.000000828 -0.000000627 31 6 -0.000000201 0.000001591 -0.000000969 32 1 0.000000159 -0.000001268 -0.000001677 33 1 0.000000205 -0.000001223 0.000001264 34 1 0.000000329 -0.000002153 0.000000989 35 1 -0.000000252 0.000001739 -0.000002146 36 1 -0.000000199 0.000001307 -0.000002462 37 1 0.000000097 0.000000552 -0.000003610 38 1 -0.000000321 0.000001481 0.000001494 39 1 -0.000000576 0.000002579 0.000000661 40 1 0.000000330 -0.000001279 -0.000000207 41 1 -0.000000541 0.000003086 0.000000843 42 1 0.000000360 -0.000002660 0.000003268 43 1 0.000000666 -0.000003319 -0.000001941 44 1 -0.000000470 0.000001103 0.000005491 45 1 0.000000497 -0.000002191 -0.000001933 46 1 -0.000000336 0.000001574 -0.000000646 47 1 0.000000239 -0.000001073 -0.000001620 48 1 -0.000000482 0.000002705 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005491 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000114 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 5.50D-11 DEPred=-3.30D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.54692959D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44673 0.55327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 -0.00000 0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 0.00000 0.00000 -0.00000 0.00000 2.70957 A1 1.56096 0.00000 -0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 -0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 -0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 -0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 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0.00000 0.00000 0.00449 D25 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D26 0.00675 0.00000 -0.00000 0.00000 -0.00000 0.00675 D27 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D28 -0.00711 -0.00000 -0.00000 -0.00000 -0.00000 -0.00711 D29 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D30 -0.91079 -0.00000 0.00000 -0.00000 0.00000 -0.91078 D31 1.25730 0.00000 0.00000 0.00000 0.00000 1.25730 D32 -2.97768 -0.00000 0.00000 0.00000 0.00000 -2.97768 D33 -2.98017 0.00000 0.00000 -0.00000 0.00000 -2.98017 D34 -0.81208 0.00000 0.00000 0.00000 0.00000 -0.81208 D35 1.23612 0.00000 0.00000 0.00000 0.00000 1.23612 D36 1.18263 0.00000 0.00000 0.00000 0.00000 1.18263 D37 -2.93247 0.00000 0.00000 0.00000 0.00000 -2.93247 D38 -0.88427 0.00000 0.00000 0.00000 0.00000 -0.88427 D39 1.16944 -0.00000 -0.00000 -0.00000 -0.00000 1.16944 D40 -0.91659 -0.00000 -0.00000 0.00000 -0.00000 -0.91659 D41 -3.01852 -0.00000 -0.00000 -0.00000 -0.00000 -3.01852 D42 -3.06352 0.00000 -0.00000 0.00000 0.00000 -3.06352 D43 1.13364 0.00000 -0.00000 0.00000 0.00000 1.13364 D44 -0.96829 0.00000 -0.00000 0.00000 -0.00000 -0.96829 D45 -0.95309 -0.00000 -0.00000 -0.00000 -0.00000 -0.95309 D46 -3.03912 0.00000 -0.00000 0.00000 -0.00000 -3.03912 D47 1.14213 0.00000 -0.00000 -0.00000 -0.00000 1.14213 D48 -3.09324 0.00000 -0.00000 -0.00000 -0.00000 -3.09324 D49 0.05333 0.00000 -0.00000 -0.00000 -0.00000 0.05333 D50 1.13171 -0.00000 -0.00000 -0.00000 -0.00000 1.13171 D51 -2.00490 -0.00000 -0.00000 -0.00000 -0.00000 -2.00490 D52 -0.98601 0.00000 -0.00000 -0.00000 -0.00000 -0.98601 D53 2.16056 0.00000 -0.00000 -0.00000 -0.00000 2.16056 D54 1.12515 -0.00000 -0.00000 -0.00000 -0.00000 1.12514 D55 -0.97776 -0.00000 -0.00000 -0.00000 -0.00001 -0.97777 D56 -3.06704 -0.00000 -0.00000 -0.00000 -0.00001 -3.06705 D57 -1.07358 0.00000 -0.00000 -0.00000 -0.00001 -1.07359 D58 3.10669 0.00000 -0.00000 -0.00000 -0.00001 3.10669 D59 1.01741 0.00000 -0.00000 -0.00000 -0.00001 1.01740 D60 -3.11878 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00262 D79 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13980 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D83 3.13258 0.00000 0.00000 0.00000 0.00000 3.13258 D84 -0.00782 0.00000 -0.00000 0.00000 -0.00000 -0.00782 D85 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00187 D86 -3.13368 -0.00000 -0.00001 -0.00000 -0.00001 -3.13368 D87 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13832 D88 0.00276 -0.00000 -0.00000 0.00000 -0.00000 0.00276 D89 -3.03089 -0.00000 -0.00004 0.00000 -0.00004 -3.03093 D90 0.11142 -0.00000 -0.00004 0.00000 -0.00004 0.11137 D91 0.11606 -0.00000 -0.00005 -0.00000 -0.00005 0.11601 D92 -3.02482 -0.00000 -0.00005 -0.00000 -0.00005 -3.02487 D93 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D94 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00160 D95 -0.00007 0.00000 0.00000 -0.00000 0.00000 -0.00007 D96 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D97 3.14100 -0.00000 -0.00000 -0.00000 -0.00000 3.14100 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 -0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D100 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D101 -3.13575 0.00000 -0.00000 0.00000 -0.00000 -3.13575 D102 0.01327 -0.00000 -0.00000 -0.00000 -0.00000 0.01326 D103 0.00514 0.00000 -0.00000 -0.00000 -0.00000 0.00514 D104 -3.12903 -0.00000 -0.00001 -0.00000 -0.00001 -3.12904 D105 3.13683 -0.00000 0.00000 -0.00000 0.00000 3.13683 D106 -0.00300 -0.00000 0.00000 -0.00000 0.00000 -0.00300 D107 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D108 3.13928 -0.00000 0.00000 0.00000 0.00000 3.13929 D109 -0.00279 -0.00000 0.00000 -0.00000 0.00000 -0.00278 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13149 0.00000 0.00000 0.00000 0.00000 3.13150 D112 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D113 0.00067 -0.00000 -0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 -0.00000 -0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 -0.00000 -0.00000 0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.724415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747306 -1.743813 2.565075 2 9 0 -3.543921 -1.092383 1.743311 3 9 0 -7.012256 -1.094058 -1.394665 4 8 0 -0.864933 0.257832 -1.278698 5 7 0 -2.114347 2.041054 0.697270 6 7 0 1.541056 -1.028286 0.241965 7 7 0 -1.823941 2.732783 -0.429214 8 7 0 -3.466236 3.759423 0.714462 9 7 0 8.629810 0.991783 -1.645820 10 6 0 -1.554005 -0.222501 -0.148050 11 6 0 -0.891253 -1.574423 0.258639 12 6 0 -1.417112 0.803486 1.000077 13 6 0 -3.033840 -0.459027 -0.479762 14 6 0 -0.807064 -2.534093 -0.932193 15 6 0 0.474439 -1.399992 0.874077 16 6 0 -3.958615 -0.880206 0.471244 17 6 0 -3.520144 -0.263899 -1.771322 18 6 0 2.646802 -0.984808 1.067099 19 6 0 -5.295198 -1.101246 0.199443 20 6 0 -4.854825 -0.472615 -2.096985 21 6 0 -3.096000 2.667827 1.360327 22 6 0 2.403131 -1.339556 2.362634 23 6 0 -5.719283 -0.887649 -1.100520 24 6 0 3.942757 -0.568976 0.499846 25 6 0 -2.662306 3.750476 -0.374526 26 6 0 5.123749 -0.629160 1.248025 27 6 0 4.000758 -0.101186 -0.816929 28 6 0 6.329864 -0.228378 0.701846 29 6 0 5.202467 0.301237 -1.373879 30 6 0 6.374306 0.240230 -0.615019 31 6 0 7.622248 0.655944 -1.185744 32 1 0 -1.536907 -2.014335 1.022460 33 1 0 -0.359609 1.030093 1.143012 34 1 0 -1.830307 0.414707 1.928989 35 1 0 -0.148690 -2.126437 -1.698747 36 1 0 -1.794589 -2.698528 -1.367325 37 1 0 -0.410362 -3.498501 -0.607858 38 1 0 -1.055012 1.212115 -1.357849 39 1 0 -2.820802 0.053027 -2.534423 40 1 0 -5.976134 -1.427361 0.974979 41 1 0 -5.224454 -0.319196 -3.103425 42 1 0 -3.498489 2.302293 2.294168 43 1 0 3.089277 -1.380391 3.194727 44 1 0 -2.688796 4.508214 -1.144571 45 1 0 5.108292 -0.998678 2.266754 46 1 0 3.087363 -0.056705 -1.396379 47 1 0 7.239453 -0.279378 1.288846 48 1 0 5.237949 0.664062 -2.394593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417497 0.000000 3 F 8.735704 4.677205 0.000000 4 O 4.623904 4.258238 6.295287 0.000000 5 N 5.099311 3.599488 6.180181 2.940300 0.000000 6 N 2.557119 5.302370 8.708733 3.123347 4.794801 7 N 5.967997 4.723355 6.518851 2.786880 1.353436 8 N 7.173863 4.960301 6.370162 4.795895 2.186479 9 N 9.346068 12.807407 15.782523 9.530141 11.046625 10 C 3.869298 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077866 6.358525 2.391914 3.841879 12 C 3.690888 2.944492 6.375038 2.407375 1.452379 13 C 5.021830 2.367145 4.131357 2.419988 2.912264 14 C 3.907876 4.089894 6.386861 2.813940 5.029524 15 C 1.747038 4.122791 7.828882 3.029313 4.309741 16 C 5.222608 1.354674 3.584979 3.732063 3.462106 17 C 6.261439 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228473 9.968431 4.402181 5.653420 19 C 6.520810 2.334647 2.342973 4.864077 4.498856 20 C 7.398285 4.104930 2.352436 4.137920 4.651517 21 C 5.973691 3.806112 6.089239 4.213098 1.340199 22 C 1.716439 5.984320 10.140369 5.146959 5.882990 23 C 7.482404 3.586292 1.341979 4.990851 4.980454 24 C 3.982000 7.607267 11.130014 5.192371 6.598465 25 C 7.103092 5.358709 6.590316 4.030713 2.090724 26 C 4.704289 8.694158 12.429102 6.560137 7.734560 27 C 4.972035 8.028666 11.072762 4.900721 6.654058 28 C 6.077263 9.966082 13.533549 7.478239 8.743857 29 C 6.288565 9.389268 12.294176 6.068302 7.800794 30 C 6.761106 10.281478 13.475468 7.269619 8.776234 31 C 8.190989 11.675587 14.740247 8.497021 10.013268 32 H 2.769561 2.323301 6.055482 3.302972 4.109182 33 H 3.307881 3.873642 7.430312 2.591606 2.073604 34 H 3.421681 2.289600 6.338427 3.353478 2.059810 35 H 4.373716 4.944150 6.947433 2.524715 5.193524 36 H 4.778753 3.913556 5.458857 3.100351 5.179617 37 H 3.806131 4.597454 7.070037 3.842746 5.940841 38 H 5.232130 4.595930 6.388158 0.976243 2.456185 39 H 6.478033 4.487078 4.492565 2.333284 3.859426 40 H 6.916154 2.572587 2.607652 5.834664 5.198118 41 H 8.356037 5.187761 2.591623 4.761094 5.448746 42 H 5.871212 3.439380 6.122847 4.886800 2.129362 43 H 2.452216 6.796239 11.098895 6.191209 6.709790 44 H 8.040902 6.359071 7.080982 4.627118 3.131972 45 H 4.434233 8.668539 12.661863 7.058928 7.991856 46 H 4.900543 7.409737 10.152754 3.966538 5.986797 47 H 6.776526 10.823523 14.525018 8.518329 9.655461 48 H 7.110700 9.865525 12.416053 6.217348 8.093947 6 7 8 9 10 6 N 0.000000 7 N 5.091102 0.000000 8 N 6.943946 2.249249 0.000000 9 N 7.608866 10.667339 12.631115 0.000000 10 C 3.221925 2.980876 4.500698 10.364742 0.000000 11 C 2.492924 4.460389 5.940390 10.043058 1.559592 12 C 3.561022 2.435276 3.608053 10.391191 1.545828 13 C 4.666328 3.413804 4.405504 11.811235 1.534891 14 C 3.026511 5.387672 7.027874 10.099289 2.552696 15 C 1.294373 4.905196 6.494148 8.864567 2.558478 16 C 5.506439 4.292010 4.672019 12.901734 2.568706 17 C 5.500305 3.695735 4.729604 12.215313 2.549987 18 C 1.380366 6.003913 7.746052 6.860264 4.438972 19 C 6.836775 5.210049 5.218856 14.201817 3.858688 20 C 6.832770 4.716173 5.267121 13.571418 3.841395 21 C 6.034424 2.196545 1.321286 12.220501 3.606515 22 C 2.310260 6.499731 7.947674 7.763657 4.817704 23 C 7.384752 5.360211 5.474090 14.481922 4.324253 24 C 2.458788 6.709663 8.583372 5.385936 5.545648 25 C 6.394129 1.319677 1.353617 11.693522 4.130880 26 C 3.742613 7.898493 9.660859 4.826412 6.834237 27 C 2.833885 6.489131 8.544323 4.828019 5.596204 28 C 4.876887 8.748275 10.576686 3.505721 7.929549 29 C 4.217169 7.495013 9.563819 3.506777 6.886717 30 C 5.069898 8.570799 10.535108 2.591270 7.955519 31 C 6.469612 9.701344 11.670340 1.157428 9.276426 32 H 3.324954 4.972412 6.095364 10.932456 2.140340 33 H 2.943015 2.741408 4.157407 9.412157 2.159263 34 H 4.036628 3.306757 3.916436 11.069161 2.190084 35 H 2.797774 5.294355 7.174472 9.316016 2.829230 36 H 4.062764 5.511810 6.988088 11.061828 2.770419 37 H 3.260705 6.392106 7.985259 10.147154 3.500217 38 H 3.783962 1.940630 4.073973 9.691606 1.941837 39 H 5.282364 3.550595 4.970836 11.523341 2.715781 40 H 7.563379 6.043116 5.768032 15.035107 4.718910 41 H 7.580671 5.294286 5.856853 13.992280 4.713363 42 H 6.379757 3.225871 2.149358 12.819382 4.014976 43 H 3.352576 7.361444 8.691614 7.730175 5.837373 44 H 7.104010 2.100444 2.149676 11.862857 4.965931 45 H 4.101929 8.321532 9.928327 5.627722 7.128810 46 H 2.453407 5.730406 7.871985 5.646261 4.809169 47 H 5.841964 9.704120 11.456596 3.487292 8.910263 48 H 4.845875 7.616601 9.747324 3.488951 7.208577 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904518 3.077194 0.000000 15 C 1.508080 2.906743 3.876380 2.488181 0.000000 16 C 3.152117 3.094143 1.391766 3.825866 4.481564 17 C 3.570614 3.639053 1.393805 3.635756 4.923976 18 C 3.676831 4.440482 5.910915 4.280962 2.220089 19 C 4.429687 4.394152 2.446938 4.845307 5.816622 20 C 4.740553 4.799802 2.435483 4.689435 6.171571 21 C 4.906253 2.534603 3.628638 6.128201 5.434301 22 C 3.915984 4.587314 6.198000 4.752700 2.437069 23 C 5.062494 5.077511 2.789383 5.183533 6.521021 24 C 4.943356 5.555365 7.045895 5.336031 3.586066 25 C 5.647307 3.482067 4.227178 6.576377 6.158368 26 C 6.168684 6.700509 8.340291 6.599747 4.727590 27 C 5.221020 5.785607 7.051759 5.389570 4.120840 28 C 7.358859 7.821082 9.440781 7.676076 5.973972 29 C 6.581538 7.050301 8.319508 6.659478 5.504701 30 C 7.539536 7.976966 9.435066 7.705163 6.302076 31 C 8.918547 9.301054 10.737494 9.016314 7.717571 32 H 1.092618 2.820456 2.629918 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148507 2.583268 34 H 2.761980 1.088466 2.830899 4.234243 3.117342 35 H 2.165059 4.180550 3.548278 1.089608 2.745075 36 H 2.173335 4.243958 2.709036 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717121 38 H 3.225623 2.420311 2.734870 3.778457 3.760826 39 H 3.764697 3.876367 2.128195 3.649037 4.958604 40 H 5.137196 5.075627 3.422139 5.619737 6.451420 41 H 5.626340 5.709203 3.420811 5.397533 7.033209 42 H 5.096076 2.872843 3.941507 6.406544 5.613174 43 H 4.950038 5.467481 7.200232 5.791715 3.496165 44 H 6.496047 4.465614 5.023396 7.292469 6.999135 45 H 6.352838 6.887174 8.609814 6.897985 4.855223 46 H 4.568582 5.174285 6.202514 4.638909 3.713053 47 H 8.297400 8.728808 10.425967 8.646570 6.869732 48 H 7.043975 7.472152 8.564485 6.993496 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633062 6.826973 0.000000 19 C 1.381734 2.781346 7.990103 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758074 4.310701 6.812305 4.515533 4.990877 22 C 6.652831 7.302864 1.365149 8.000029 8.562576 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907551 7.806803 1.474515 9.258152 9.173346 25 C 4.882516 4.336143 7.258638 5.549844 5.060485 26 C 9.118977 9.163338 2.508882 10.482216 10.525471 27 C 8.100486 7.582961 2.482649 9.404676 8.955325 28 C 10.311685 10.155810 3.777637 11.668606 11.532145 29 C 9.419433 8.749931 3.760813 10.707160 10.112905 30 C 10.450100 9.974534 4.269020 11.774559 11.348909 31 C 11.799226 11.195620 5.702844 13.109800 12.561104 32 H 2.730340 3.847399 4.308751 3.954218 4.807954 33 H 4.129571 4.489626 3.619958 5.458294 5.741313 34 H 2.886437 4.124120 4.769277 4.158716 5.113073 35 H 4.558232 3.852404 4.094874 5.580384 5.004141 36 H 3.371889 3.011340 5.346888 4.154556 3.853847 37 H 4.539826 4.635412 4.297719 5.500926 5.579134 38 H 4.019241 2.902836 4.940675 5.075035 4.221755 39 H 3.346577 1.082517 6.628933 3.863807 2.145902 40 H 2.150235 3.863638 8.634776 1.082349 3.406734 41 H 3.833451 2.163846 8.932692 3.394930 1.083091 42 H 3.696359 4.807705 7.076392 4.381794 5.368612 43 H 7.572339 8.342220 2.208861 8.907809 9.588275 44 H 5.767007 4.884365 7.970783 6.329751 5.514293 45 H 9.243738 9.554887 2.738302 10.607399 10.889566 46 H 7.335665 6.621379 2.669118 8.596804 7.983870 47 H 11.243940 11.186321 4.651800 12.608717 12.560762 48 H 9.755746 8.829144 4.627757 10.990566 10.160939 21 22 23 24 25 21 C 0.000000 22 C 6.877804 0.000000 23 C 5.057548 8.841452 0.000000 24 C 7.794962 2.536577 9.798865 0.000000 25 C 2.090439 7.684994 5.602177 7.940344 0.000000 26 C 8.857032 3.024695 11.097469 1.399334 9.079457 27 C 7.922869 3.767704 9.755928 1.398602 7.708920 28 C 9.882738 4.405924 12.201029 2.419729 9.891864 29 C 9.052137 4.948739 10.989668 2.419707 8.645844 30 C 9.974062 5.208875 12.155769 2.794668 9.697423 31 C 11.198705 6.619078 13.430800 4.228509 10.770620 32 H 4.946471 4.216075 4.823768 5.691126 6.037479 33 H 3.196441 3.838678 6.118601 4.634764 3.873735 34 H 2.646112 4.602986 5.098842 6.028130 4.138329 35 H 6.405431 4.860637 5.737942 4.898922 6.527629 36 H 6.158857 5.777565 4.330553 6.398317 6.582419 37 H 7.007854 4.626080 5.936658 5.362721 7.594299 38 H 3.697731 5.684344 5.121587 5.621477 3.161265 39 H 4.699148 7.294514 3.367809 7.439047 4.285021 40 H 5.021378 8.493844 2.159851 9.967296 6.293855 41 H 5.777345 9.439227 2.140006 9.853107 5.529351 42 H 1.080589 6.935191 5.160578 8.175324 3.149344 43 H 7.616478 1.079278 9.812373 2.940953 8.493884 44 H 3.134861 8.510266 6.188790 8.512313 1.080665 45 H 9.031904 2.728239 11.339631 2.159879 9.482248 46 H 7.297704 4.030392 8.850707 2.142379 6.971191 47 H 10.747684 5.066262 13.191205 3.402144 10.819027 48 H 9.357842 5.889134 11.141964 3.402305 8.718983 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140783 8.073321 7.518210 8.387591 33 H 5.729866 4.912633 6.821102 6.148387 7.004296 34 H 7.064862 6.465874 8.276946 7.770568 8.591746 35 H 6.222854 4.700761 7.164993 5.885068 7.023180 36 H 7.680217 6.374571 8.740128 7.612977 8.713960 37 H 6.504138 5.571664 7.605240 6.821192 7.746605 38 H 6.953988 5.251491 7.800881 6.323448 7.529350 39 H 8.825429 7.036139 9.710166 8.110569 9.395168 40 H 11.131895 10.222917 12.367285 11.552762 12.563531 41 H 11.230161 9.506846 12.165139 10.587585 11.875873 42 H 9.166833 8.467251 10.273087 9.652224 10.497026 43 H 2.914288 4.308195 4.247705 5.307128 5.285073 44 H 9.651580 8.130440 10.352816 8.945573 10.031746 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323048 3.266360 0.000000 34 H 9.955428 2.609238 1.777474 0.000000 35 H 8.269963 3.056907 4.252501 4.737692 0.000000 36 H 9.998113 2.499118 4.718429 4.534225 1.773728 37 H 9.061799 2.475841 4.855542 4.874939 1.772307 38 H 8.696768 4.038326 2.602119 3.469906 3.476142 39 H 10.547025 4.309732 4.531629 4.586278 3.548042 40 H 13.925691 4.478117 6.132917 4.635864 6.449544 41 H 13.025596 5.787438 6.596934 6.114250 5.568000 42 H 11.768221 4.909005 3.577180 2.545421 6.839458 43 H 6.624425 5.149971 4.681322 5.387650 5.914989 44 H 11.007239 6.968969 4.770270 5.190432 7.125858 45 H 4.580119 6.836556 5.939415 7.089139 6.680785 46 H 4.595369 5.573775 4.417154 5.955147 3.853214 47 H 2.673005 8.950169 7.712439 9.118776 8.180586 48 H 2.673249 8.046660 6.631839 8.289499 6.106305 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979974 4.813311 0.000000 39 H 3.160108 4.704809 2.417815 0.000000 40 H 4.958585 6.145958 6.051972 4.946065 0.000000 41 H 4.520978 6.285803 4.772442 2.497970 4.292602 42 H 6.427909 7.183836 4.527284 5.369707 4.667902 43 H 6.811897 5.585115 6.679982 8.355051 9.333336 44 H 7.265422 8.341871 3.684971 4.668812 7.108455 45 H 7.984096 6.705822 7.484094 9.328876 11.167674 46 H 5.550993 4.970092 4.332512 6.017774 9.468316 47 H 9.722213 8.513513 8.833328 10.767386 13.269066 48 H 7.862498 7.240358 6.401293 8.083093 11.894693 41 42 43 44 45 41 H 0.000000 42 H 6.243811 0.000000 43 H 10.483843 7.600778 0.000000 44 H 5.794010 4.164927 9.321551 0.000000 45 H 11.664740 9.218126 2.254609 10.136942 0.000000 46 H 8.489359 7.909390 4.778117 7.366540 4.288357 47 H 13.215241 11.089593 4.697720 11.287723 2.452660 48 H 10.532385 10.049559 6.327486 8.897941 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747191 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4853002818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2932 1156. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000555 -0.000002708 -0.000001877 2 9 0.000000392 -0.000002033 -0.000000338 3 9 -0.000000207 0.000001189 0.000000325 4 8 -0.000000244 0.000001300 0.000000527 5 7 0.000000198 -0.000000920 0.000002625 6 7 0.000000061 -0.000000188 -0.000001252 7 7 -0.000000261 0.000000388 0.000003339 8 7 0.000000040 -0.000000890 0.000004721 9 7 -0.000000369 0.000002085 -0.000000562 10 6 0.000000014 0.000000078 0.000000172 11 6 0.000000117 -0.000000358 -0.000001377 12 6 0.000000180 -0.000001169 0.000001274 13 6 -0.000000051 0.000000376 0.000000184 14 6 -0.000000089 0.000000932 -0.000002438 15 6 0.000000289 -0.000000949 -0.000001571 16 6 0.000000098 -0.000000696 -0.000000040 17 6 -0.000000387 0.000001721 0.000000455 18 6 0.000000246 -0.000001054 -0.000001466 19 6 0.000000062 -0.000000448 -0.000000038 20 6 -0.000000378 0.000002021 0.000000577 21 6 0.000000070 -0.000001519 0.000003587 22 6 0.000000539 -0.000002458 -0.000001862 23 6 -0.000000193 0.000000930 0.000000261 24 6 0.000000087 -0.000000399 -0.000001308 25 6 -0.000000246 0.000000265 0.000004679 26 6 0.000000290 -0.000001130 -0.000001579 27 6 -0.000000152 0.000001003 -0.000000842 28 6 0.000000155 -0.000000515 -0.000001375 29 6 -0.000000351 0.000001637 -0.000000624 30 6 -0.000000119 0.000000886 -0.000000898 31 6 -0.000000230 0.000001554 -0.000000732 32 1 0.000000281 -0.000001157 -0.000001758 33 1 0.000000176 -0.000001255 0.000001253 34 1 0.000000362 -0.000002146 0.000000905 35 1 -0.000000244 0.000001790 -0.000002152 36 1 -0.000000172 0.000001363 -0.000002429 37 1 0.000000018 0.000000614 -0.000003555 38 1 -0.000000342 0.000001382 0.000001599 39 1 -0.000000500 0.000002562 0.000000715 40 1 0.000000256 -0.000001298 -0.000000232 41 1 -0.000000600 0.000003074 0.000000798 42 1 0.000000363 -0.000002621 0.000003282 43 1 0.000000695 -0.000003308 -0.000001984 44 1 -0.000000410 0.000001072 0.000005448 45 1 0.000000494 -0.000002241 -0.000001987 46 1 -0.000000258 0.000001599 -0.000000565 47 1 0.000000267 -0.000001115 -0.000001642 48 1 -0.000000502 0.000002755 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005448 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000019 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -7.55D-11 DEPred=-3.72D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-5.16303632D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 -0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 -0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 -0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 -0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A40 2.04404 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.540431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743822 2.565073 2 9 0 -3.543919 -1.092379 1.743314 3 9 0 -7.012261 -1.094054 -1.394654 4 8 0 -0.864934 0.257823 -1.278704 5 7 0 -2.114339 2.041054 0.697262 6 7 0 1.541054 -1.028288 0.241965 7 7 0 -1.823939 2.732776 -0.429227 8 7 0 -3.466218 3.759431 0.714459 9 7 0 8.629805 0.991802 -1.645810 10 6 0 -1.554005 -0.222506 -0.148054 11 6 0 -0.891255 -1.574428 0.258637 12 6 0 -1.417107 0.803484 1.000070 13 6 0 -3.033841 -0.459030 -0.479762 14 6 0 -0.807066 -2.534099 -0.932194 15 6 0 0.474437 -1.399997 0.874076 16 6 0 -3.958615 -0.880204 0.471248 17 6 0 -3.520148 -0.263904 -1.771322 18 6 0 2.646800 -0.984812 1.067099 19 6 0 -5.295199 -1.101242 0.199450 20 6 0 -4.854829 -0.472618 -2.096981 21 6 0 -3.095983 2.667835 1.360325 22 6 0 2.403129 -1.339564 2.362633 23 6 0 -5.719287 -0.887647 -1.100513 24 6 0 3.942755 -0.568976 0.499847 25 6 0 -2.662297 3.750475 -0.374536 26 6 0 5.123748 -0.629169 1.248023 27 6 0 4.000753 -0.101173 -0.816923 28 6 0 6.329862 -0.228383 0.701847 29 6 0 5.202462 0.301255 -1.373870 30 6 0 6.374302 0.240240 -0.615013 31 6 0 7.622243 0.655959 -1.185735 32 1 0 -1.536909 -2.014339 1.022459 33 1 0 -0.359603 1.030089 1.143003 34 1 0 -1.830301 0.414708 1.928985 35 1 0 -0.148690 -2.126445 -1.698747 36 1 0 -1.794591 -2.698532 -1.367327 37 1 0 -0.410367 -3.498508 -0.607857 38 1 0 -1.055013 1.212106 -1.357858 39 1 0 -2.820807 0.053018 -2.534424 40 1 0 -5.976134 -1.427353 0.974988 41 1 0 -5.224461 -0.319200 -3.103421 42 1 0 -3.498467 2.302307 2.294171 43 1 0 3.089275 -1.380400 3.194725 44 1 0 -2.688790 4.508210 -1.144584 45 1 0 5.108292 -0.998699 2.266748 46 1 0 3.087358 -0.056684 -1.396371 47 1 0 7.239452 -0.279389 1.288845 48 1 0 5.237943 0.664091 -2.394581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417495 0.000000 3 F 8.735702 4.677205 0.000000 4 O 4.623907 4.258239 6.295287 0.000000 5 N 5.099314 3.599489 6.180182 2.940300 0.000000 6 N 2.557119 5.302368 8.708734 3.123347 4.794795 7 N 5.968002 4.723354 6.518847 2.786879 1.353436 8 N 7.173864 4.960306 6.370172 4.795898 2.186479 9 N 9.346068 12.807400 15.782525 9.530139 11.046608 10 C 3.869300 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077867 6.358526 2.391914 3.841879 12 C 3.690891 2.944492 6.375038 2.407375 1.452379 13 C 5.021830 2.367145 4.131356 2.419988 2.912265 14 C 3.907874 4.089898 6.386865 2.813938 5.029524 15 C 1.747038 4.122789 7.828882 3.029315 4.309740 16 C 5.222606 1.354674 3.584979 3.732064 3.462107 17 C 6.261439 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228469 9.968431 4.402182 5.653414 19 C 6.520807 2.334647 2.342973 4.864077 4.498856 20 C 7.398284 4.104931 2.352436 4.137920 4.651518 21 C 5.973692 3.806118 6.089249 4.213100 1.340199 22 C 1.716439 5.984316 10.140368 5.146963 5.882989 23 C 7.482403 3.586292 1.341979 4.990850 4.980454 24 C 3.982000 7.607262 11.130014 5.192371 6.598456 25 C 7.103096 5.358710 6.590318 4.030714 2.090725 26 C 4.704288 8.694154 12.429102 6.560139 7.734555 27 C 4.972034 8.028660 11.072763 4.900718 6.654040 28 C 6.077263 9.966077 13.533549 7.478240 8.743849 29 C 6.288565 9.389262 12.294177 6.068298 7.800774 30 C 6.761106 10.281473 13.475469 7.269618 8.776220 31 C 8.190989 11.675581 14.740248 8.497020 10.013252 32 H 2.769561 2.323302 6.055480 3.302971 4.109183 33 H 3.307885 3.873642 7.430312 2.591606 2.073604 34 H 3.421682 2.289600 6.338426 3.353478 2.059810 35 H 4.373713 4.944154 6.947439 2.524713 5.193523 36 H 4.778752 3.913562 5.458862 3.100346 5.179617 37 H 3.806129 4.597457 7.070039 3.842745 5.940842 38 H 5.232135 4.595929 6.388156 0.976243 2.456185 39 H 6.478034 4.487078 4.492565 2.333284 3.859427 40 H 6.916151 2.572587 2.607652 5.834665 5.198118 41 H 8.356037 5.187761 2.591623 4.761094 5.448747 42 H 5.871211 3.439389 6.122863 4.886803 2.129362 43 H 2.452216 6.796235 11.098893 6.191213 6.709789 44 H 8.040907 6.359071 7.080981 4.627118 3.131972 45 H 4.434233 8.668536 12.661863 7.058932 7.991858 46 H 4.900543 7.409731 10.152755 3.966532 5.986773 47 H 6.776525 10.823519 14.525018 8.518332 9.655456 48 H 7.110700 9.865518 12.416055 6.217342 8.093922 6 7 8 9 10 6 N 0.000000 7 N 5.091098 0.000000 8 N 6.943938 2.249248 0.000000 9 N 7.608866 10.667325 12.631089 0.000000 10 C 3.221923 2.980874 4.500701 10.364738 0.000000 11 C 2.492924 4.460388 5.940392 10.043059 1.559592 12 C 3.561015 2.435276 3.608054 10.391178 1.545828 13 C 4.666328 3.413801 4.405510 11.811233 1.534891 14 C 3.026513 5.387669 7.027878 10.099295 2.552696 15 C 1.294373 4.905196 6.494147 8.864567 2.558478 16 C 5.506438 4.292007 4.672025 12.901730 2.568707 17 C 5.500306 3.695732 4.729613 12.215314 2.549987 18 C 1.380366 6.003912 7.746043 6.860264 4.438971 19 C 6.836775 5.210046 5.218864 14.201815 3.858688 20 C 6.832771 4.716169 5.267131 13.571420 3.841395 21 C 6.034416 2.196545 1.321286 12.220476 3.606518 22 C 2.310260 6.499734 7.947670 7.763657 4.817704 23 C 7.384752 5.360207 5.474100 14.481923 4.324253 24 C 2.458788 6.709657 8.583358 5.385936 5.545645 25 C 6.394123 1.319677 1.353617 11.693502 4.130882 26 C 3.742612 7.898494 9.660850 4.826412 6.834236 27 C 2.833886 6.489115 8.544299 4.828019 5.596199 28 C 4.876887 8.748272 10.576673 3.505721 7.929547 29 C 4.217170 7.494996 9.563792 3.506777 6.886711 30 C 5.069898 8.570788 10.535086 2.591270 7.955516 31 C 6.469612 9.701332 11.670315 1.157428 9.276422 32 H 3.324954 4.972411 6.095368 10.932456 2.140340 33 H 2.943006 2.741410 4.157405 9.412141 2.159262 34 H 4.036621 3.306757 3.916436 11.069146 2.190084 35 H 2.797775 5.294353 7.174475 9.316020 2.829231 36 H 4.062765 5.511805 6.988094 11.061832 2.770418 37 H 3.260710 6.392104 7.985263 10.147164 3.500217 38 H 3.783961 1.940629 4.073975 9.691601 1.941837 39 H 5.282366 3.550592 4.970844 11.523344 2.715781 40 H 7.563378 6.043113 5.768040 15.035104 4.718910 41 H 7.580673 5.294282 5.856864 13.992285 4.713364 42 H 6.379748 3.225871 2.149358 12.819354 4.014981 43 H 3.352576 7.361448 8.691609 7.730174 5.837374 44 H 7.104006 2.100444 2.149676 11.862838 4.965932 45 H 4.101928 8.321539 9.928325 5.627722 7.128810 46 H 2.453409 5.730383 7.871956 5.646261 4.809162 47 H 5.841964 9.704121 11.456586 3.487292 8.910263 48 H 4.845876 7.616577 9.747291 3.488951 7.208571 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904518 3.077196 0.000000 15 C 1.508080 2.906742 3.876380 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825870 4.481563 17 C 3.570614 3.639054 1.393805 3.635758 4.923977 18 C 3.676831 4.440477 5.910914 4.280963 2.220089 19 C 4.429688 4.394152 2.446938 4.845311 5.816621 20 C 4.740553 4.799802 2.435483 4.689438 6.171572 21 C 4.906255 2.534603 3.628645 6.128206 5.434299 22 C 3.915984 4.587313 6.198000 4.752699 2.437069 23 C 5.062494 5.077512 2.789383 5.183536 6.521021 24 C 4.943356 5.555357 7.045894 5.336033 3.586066 25 C 5.647308 3.482068 4.227179 6.576377 6.158368 26 C 6.168684 6.700504 8.340291 6.599747 4.727589 27 C 5.221020 5.785592 7.051756 5.389577 4.120841 28 C 7.358859 7.821075 9.440781 7.676077 5.973972 29 C 6.581539 7.050285 8.319505 6.659485 5.504702 30 C 7.539536 7.976954 9.435064 7.705167 6.302076 31 C 8.918547 9.301041 10.737492 9.016319 7.717571 32 H 1.092618 2.820457 2.629916 2.150230 2.108304 33 H 2.801475 1.090914 3.464447 4.148506 2.583266 34 H 2.761979 1.088466 2.830899 4.234243 3.117340 35 H 2.165059 4.180549 3.548281 1.089608 2.745074 36 H 2.173335 4.243958 2.709037 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734869 3.778455 3.760828 39 H 3.764697 3.876367 2.128195 3.649037 4.958605 40 H 5.137197 5.075628 3.422139 5.619742 6.451419 41 H 5.626340 5.709204 3.420811 5.397535 7.033210 42 H 5.096080 2.872843 3.941518 6.406551 5.613172 43 H 4.950038 5.467480 7.200232 5.791714 3.496165 44 H 6.496048 4.465614 5.023397 7.292469 6.999136 45 H 6.352837 6.887174 8.609814 6.897981 4.855222 46 H 4.568583 5.174265 6.202510 4.638920 3.713054 47 H 8.297400 8.728804 10.425967 8.646570 6.869732 48 H 7.043976 7.472133 8.564482 6.993506 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633060 6.826974 0.000000 19 C 1.381734 2.781346 7.990101 0.000000 20 C 2.750478 1.389601 8.157707 2.421299 0.000000 21 C 3.758081 4.310710 6.812296 4.515542 4.990887 22 C 6.652829 7.302865 1.365150 8.000026 8.562577 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907549 7.806804 1.474515 9.258150 9.173347 25 C 4.882518 4.336145 7.258634 5.549846 5.060487 26 C 9.118975 9.163340 2.508882 10.482214 10.525472 27 C 8.100482 7.582962 2.482649 9.404674 8.955326 28 C 10.311683 10.155812 3.777637 11.668605 11.532147 29 C 9.419429 8.749931 3.760813 10.707158 10.112907 30 C 10.450097 9.974535 4.269020 11.774557 11.348911 31 C 11.799223 11.195621 5.702844 13.109798 12.561107 32 H 2.730339 3.847397 4.308751 3.954217 4.807952 33 H 4.129571 4.489626 3.619951 5.458294 5.741314 34 H 2.886436 4.124119 4.769270 4.158715 5.113073 35 H 4.558237 3.852409 4.094874 5.580390 5.004147 36 H 3.371895 3.011340 5.346888 4.154562 3.853848 37 H 4.539828 4.635412 4.297722 5.500928 5.579135 38 H 4.019241 2.902834 4.940676 5.075034 4.221753 39 H 3.346577 1.082517 6.628935 3.863807 2.145902 40 H 2.150235 3.863638 8.634774 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696372 4.807716 7.076380 4.381809 5.368626 43 H 7.572336 8.342221 2.208861 8.907806 9.588275 44 H 5.767007 4.884365 7.970780 6.329751 5.514293 45 H 9.243736 9.554889 2.738302 10.607397 10.889568 46 H 7.335660 6.621379 2.669118 8.596802 7.983871 47 H 11.243938 11.186323 4.651800 12.608715 12.560764 48 H 9.755742 8.829144 4.627757 10.990563 10.160941 21 22 23 24 25 21 C 0.000000 22 C 6.877798 0.000000 23 C 5.057558 8.841450 0.000000 24 C 7.794947 2.536577 9.798865 0.000000 25 C 2.090439 7.684994 5.602178 7.940335 0.000000 26 C 8.857022 3.024695 11.097469 1.399334 9.079454 27 C 7.922846 3.767704 9.755928 1.398602 7.708900 28 C 9.882724 4.405924 12.201029 2.419729 9.891857 29 C 9.052112 4.948738 10.989668 2.419707 8.645822 30 C 9.974041 5.208874 12.155769 2.794667 9.697408 31 C 11.198681 6.619077 13.430800 4.228509 10.770601 32 H 4.946475 4.216075 4.823766 5.691126 6.037480 33 H 3.196438 3.838677 6.118601 4.634754 3.873735 34 H 2.646112 4.602983 5.098842 6.028121 4.138329 35 H 6.405434 4.860635 5.737949 4.898923 6.527630 36 H 6.158864 5.777565 4.330558 6.398319 6.582419 37 H 7.007857 4.626080 5.936659 5.362727 7.594299 38 H 3.697733 5.684349 5.121585 5.621477 3.161266 39 H 4.699156 7.294516 3.367809 7.439049 4.285024 40 H 5.021386 8.493840 2.159850 9.967293 6.293856 41 H 5.777354 9.439228 2.140006 9.853110 5.529354 42 H 1.080589 6.935182 5.160593 8.175307 3.149344 43 H 7.616473 1.079278 9.812371 2.940953 8.493885 44 H 3.134861 8.510268 6.188790 8.512306 1.080665 45 H 9.031900 2.728239 11.339631 2.159879 9.482252 46 H 7.297677 4.030392 8.850707 2.142379 6.971165 47 H 10.747672 5.066261 13.191205 3.402144 10.819024 48 H 9.357812 5.889133 11.141965 3.402305 8.718953 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140784 8.073321 7.518211 8.387592 33 H 5.729861 4.912614 6.821094 6.148367 7.004282 34 H 7.064856 6.465859 8.276938 7.770552 8.591733 35 H 6.222852 4.700768 7.164993 5.885074 7.023183 36 H 7.680217 6.374577 8.740129 7.612983 8.713964 37 H 6.504139 5.571677 7.605244 6.821205 7.746614 38 H 6.953992 5.251484 7.800883 6.323441 7.529347 39 H 8.825431 7.036140 9.710169 8.110570 9.395170 40 H 11.131893 10.222915 12.367283 11.552759 12.563529 41 H 11.230164 9.506849 12.165142 10.587589 11.875877 42 H 9.166819 8.467227 10.273069 9.652197 10.497002 43 H 2.914288 4.308194 4.247704 5.307126 5.285072 44 H 9.651579 8.130421 10.352811 8.945552 10.031732 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323033 3.266362 0.000000 34 H 9.955415 2.609241 1.777474 0.000000 35 H 8.269967 3.056907 4.252498 4.737691 0.000000 36 H 9.998117 2.499119 4.718428 4.534226 1.773728 37 H 9.061809 2.475840 4.855541 4.874940 1.772307 38 H 8.696764 4.038326 2.602120 3.469906 3.476140 39 H 10.547028 4.309730 4.531629 4.586277 3.548045 40 H 13.925688 4.478117 6.132917 4.635864 6.449550 41 H 13.025600 5.787436 6.596934 6.114249 5.568006 42 H 11.768195 4.909011 3.577177 2.545421 6.839463 43 H 6.624424 5.149971 4.681323 5.387647 5.914987 44 H 11.007222 6.968970 4.770271 5.190432 7.125858 45 H 4.580119 6.836554 5.939416 7.089138 6.680780 46 H 4.595369 5.573777 4.417130 5.955129 3.853225 47 H 2.673005 8.950168 7.712434 9.118770 8.180584 48 H 2.673250 8.046662 6.631816 8.289480 6.106315 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979969 4.813310 0.000000 39 H 3.160104 4.704808 2.417813 0.000000 40 H 4.958593 6.145961 6.051970 4.946065 0.000000 41 H 4.520978 6.285804 4.772440 2.497970 4.292602 42 H 6.427920 7.183842 4.527286 5.369716 4.667916 43 H 6.811897 5.585115 6.679987 8.355053 9.333332 44 H 7.265420 8.341871 3.684971 4.668813 7.108454 45 H 7.984092 6.705819 7.484100 9.328878 11.167672 46 H 5.551002 4.970109 4.332499 6.017774 9.468313 47 H 9.722213 8.513515 8.833331 10.767390 13.269063 48 H 7.862507 7.240374 6.401282 8.083094 11.894690 41 42 43 44 45 41 H 0.000000 42 H 6.243825 0.000000 43 H 10.483844 7.600768 0.000000 44 H 5.794010 4.164927 9.321553 0.000000 45 H 11.664742 9.218118 2.254610 10.136948 0.000000 46 H 8.489362 7.909363 4.778115 7.366514 4.288357 47 H 13.215245 11.089578 4.697720 11.287721 2.452660 48 H 10.532388 10.049528 6.327485 8.897911 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747189 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4853920198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2313 1079. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2405 726. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000614 -0.000002779 -0.000001816 2 9 0.000000410 -0.000002036 -0.000000355 3 9 -0.000000242 0.000001183 0.000000295 4 8 -0.000000248 0.000001330 0.000000583 5 7 0.000000048 -0.000000676 0.000002581 6 7 -0.000000031 -0.000000316 -0.000001312 7 7 -0.000000147 0.000000449 0.000003408 8 7 -0.000000099 -0.000001036 0.000004908 9 7 -0.000000445 0.000002030 -0.000000518 10 6 -0.000000059 0.000000037 0.000000108 11 6 0.000000117 -0.000000348 -0.000001422 12 6 0.000000183 -0.000001237 0.000001245 13 6 -0.000000054 0.000000352 0.000000332 14 6 -0.000000106 0.000000971 -0.000002402 15 6 0.000000270 -0.000000801 -0.000001635 16 6 0.000000245 -0.000000635 -0.000000132 17 6 -0.000000359 0.000001729 0.000000475 18 6 0.000000415 -0.000000990 -0.000001419 19 6 -0.000000027 -0.000000465 -0.000000118 20 6 -0.000000357 0.000002034 0.000000521 21 6 0.000000005 -0.000001526 0.000003604 22 6 0.000000472 -0.000002439 -0.000001852 23 6 -0.000000187 0.000000884 0.000000415 24 6 0.000000119 -0.000000407 -0.000001260 25 6 -0.000000035 0.000000101 0.000004528 26 6 0.000000158 -0.000001138 -0.000001607 27 6 -0.000000162 0.000000959 -0.000000733 28 6 0.000000144 -0.000000508 -0.000001373 29 6 -0.000000343 0.000001641 -0.000000699 30 6 -0.000000193 0.000000843 -0.000000837 31 6 -0.000000029 0.000001650 -0.000000848 32 1 0.000000260 -0.000001177 -0.000001729 33 1 0.000000203 -0.000001256 0.000001246 34 1 0.000000362 -0.000002133 0.000000917 35 1 -0.000000253 0.000001772 -0.000002146 36 1 -0.000000165 0.000001361 -0.000002423 37 1 0.000000031 0.000000603 -0.000003563 38 1 -0.000000331 0.000001409 0.000001575 39 1 -0.000000521 0.000002580 0.000000699 40 1 0.000000272 -0.000001303 -0.000000229 41 1 -0.000000596 0.000003082 0.000000790 42 1 0.000000379 -0.000002616 0.000003213 43 1 0.000000674 -0.000003309 -0.000001987 44 1 -0.000000424 0.000001112 0.000005447 45 1 0.000000505 -0.000002187 -0.000001986 46 1 -0.000000278 0.000001568 -0.000000610 47 1 0.000000287 -0.000001076 -0.000001621 48 1 -0.000000483 0.000002712 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005447 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000053 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 8.64D-12 DEPred=-1.54D-12 R=-5.61D+00 Trust test=-5.61D+00 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-7.81220187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30143 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60852 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62596 R31 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 -0.00000 2.61532 R35 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87883 A3 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95760 A7 1.79603 -0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 -0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 -0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 0.00000 0.00000 1.94247 A26 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 -0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 -0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 0.00000 0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 -0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 0.00000 0.00000 0.00000 0.00000 2.16126 A42 2.13087 -0.00000 0.00000 -0.00000 -0.00000 2.13087 A43 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A46 2.07484 -0.00000 0.00000 -0.00000 -0.00000 2.07484 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20838 A48 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 0.00000 -0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 0.00000 0.00000 2.12558 A51 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A54 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A55 2.14383 0.00000 0.00000 -0.00000 -0.00000 2.14383 A56 2.21121 0.00000 0.00000 0.00000 0.00000 2.21122 A57 1.92338 0.00000 0.00000 0.00000 0.00000 1.92338 A58 2.11000 -0.00000 0.00000 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D47 1.14213 -0.00000 0.00000 0.00000 0.00000 1.14213 D48 -3.09324 -0.00000 0.00000 -0.00000 -0.00000 -3.09324 D49 0.05333 -0.00000 0.00000 0.00000 0.00000 0.05333 D50 1.13171 -0.00000 0.00000 -0.00000 -0.00000 1.13171 D51 -2.00490 -0.00000 0.00000 -0.00000 -0.00000 -2.00490 D52 -0.98601 0.00000 0.00000 -0.00000 -0.00000 -0.98601 D53 2.16056 0.00000 0.00000 -0.00000 -0.00000 2.16056 D54 1.12514 -0.00000 0.00000 -0.00001 -0.00001 1.12513 D55 -0.97777 -0.00000 0.00000 -0.00001 -0.00001 -0.97778 D56 -3.06705 -0.00000 0.00000 -0.00001 -0.00001 -3.06706 D57 -1.07359 0.00000 0.00000 -0.00001 -0.00001 -1.07360 D58 3.10669 0.00000 0.00000 -0.00001 -0.00001 3.10667 D59 1.01741 0.00000 0.00000 -0.00001 -0.00001 1.01739 D60 -3.11878 -0.00000 0.00000 -0.00001 -0.00001 -3.11880 D61 1.06149 -0.00000 0.00000 -0.00001 -0.00001 1.06148 D62 -1.02779 -0.00000 0.00000 -0.00001 -0.00001 -1.02780 D63 1.94483 -0.00000 0.00000 -0.00002 -0.00002 1.94481 D64 -1.22664 -0.00000 0.00000 -0.00003 -0.00003 -1.22667 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0.00000 0.00000 0.00000 0.00000 3.13728 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00175 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000489 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-5.547519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747307 -1.743790 2.565071 2 9 0 -3.543922 -1.092410 1.743295 3 9 0 -7.012245 -1.094061 -1.394695 4 8 0 -0.864932 0.257872 -1.278679 5 7 0 -2.114371 2.041054 0.697307 6 7 0 1.541064 -1.028278 0.241958 7 7 0 -1.823961 2.732805 -0.429160 8 7 0 -3.466294 3.759396 0.714508 9 7 0 8.629837 0.991706 -1.645847 10 6 0 -1.554006 -0.222484 -0.148042 11 6 0 -0.891247 -1.574407 0.258630 12 6 0 -1.417125 0.803488 1.000100 13 6 0 -3.033837 -0.459015 -0.479765 14 6 0 -0.807055 -2.534064 -0.932211 15 6 0 0.474445 -1.399975 0.874069 16 6 0 -3.958612 -0.880216 0.471230 17 6 0 -3.520137 -0.263870 -1.771324 18 6 0 2.646809 -0.984797 1.067095 19 6 0 -5.295194 -1.101262 0.199420 20 6 0 -4.854815 -0.472592 -2.096996 21 6 0 -3.096048 2.667797 1.360360 22 6 0 2.403133 -1.339539 2.362631 23 6 0 -5.719275 -0.887648 -1.100540 24 6 0 3.942768 -0.568977 0.499840 25 6 0 -2.662346 3.750481 -0.374468 26 6 0 5.123742 -0.629060 1.248055 27 6 0 4.000790 -0.101304 -0.816975 28 6 0 6.329860 -0.228297 0.701869 29 6 0 5.202503 0.301099 -1.373931 30 6 0 6.374325 0.240191 -0.615037 31 6 0 7.622271 0.655884 -1.185768 32 1 0 -1.536898 -2.014331 1.022447 33 1 0 -0.359625 1.030103 1.143041 34 1 0 -1.830319 0.414693 1.929007 35 1 0 -0.148692 -2.126394 -1.698767 36 1 0 -1.794582 -2.698507 -1.367338 37 1 0 -0.410339 -3.498471 -0.607890 38 1 0 -1.055018 1.212154 -1.357818 39 1 0 -2.820796 0.053073 -2.534418 40 1 0 -5.976129 -1.427393 0.974949 41 1 0 -5.224441 -0.319159 -3.103435 42 1 0 -3.498544 2.302238 2.294189 43 1 0 3.089276 -1.380380 3.194725 44 1 0 -2.688840 4.508231 -1.144501 45 1 0 5.108270 -0.998478 2.266820 46 1 0 3.087409 -0.056897 -1.396452 47 1 0 7.239434 -0.279218 1.288899 48 1 0 5.238002 0.663832 -2.394678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417494 0.000000 3 F 8.735705 4.677206 0.000000 4 O 4.623892 4.258237 6.295288 0.000000 5 N 5.099292 3.599486 6.180177 2.940299 0.000000 6 N 2.557119 5.302378 8.708735 3.123353 4.794825 7 N 5.967976 4.723356 6.518854 2.786883 1.353435 8 N 7.173846 4.960287 6.370130 4.795889 2.186479 9 N 9.346072 12.807429 15.782530 9.530160 11.046697 10 C 3.869288 2.879878 5.666231 1.408511 2.480369 11 C 2.834293 3.077863 6.358524 2.391915 3.841878 12 C 3.690870 2.944491 6.375037 2.407374 1.452379 13 C 5.021824 2.367144 4.131357 2.419988 2.912260 14 C 3.907884 4.089883 6.386852 2.813947 5.029524 15 C 1.747040 4.122793 7.828882 3.029309 4.309744 16 C 5.222605 1.354675 3.584980 3.732062 3.462102 17 C 6.261434 3.611038 3.609139 2.750460 3.658278 18 C 2.535372 6.228481 9.968434 4.402182 5.653437 19 C 6.520809 2.334648 2.342973 4.864077 4.498852 20 C 7.398281 4.104930 2.352436 4.137920 4.651513 21 C 5.973675 3.806098 6.089213 4.213092 1.340199 22 C 1.716438 5.984322 10.140370 5.146951 5.882988 23 C 7.482403 3.586291 1.341979 4.990851 4.980449 24 C 3.982001 7.607278 11.130017 5.192377 6.598499 25 C 7.103072 5.358702 6.590301 4.030709 2.090723 26 C 4.704290 8.694156 12.429100 6.560125 7.734540 27 C 4.972037 8.028696 11.072772 4.900757 6.654167 28 C 6.077265 9.966085 13.533548 7.478233 8.743856 29 C 6.288568 9.389298 12.294185 6.068336 7.800905 30 C 6.761109 10.281497 13.475472 7.269633 8.776293 31 C 8.190993 11.675608 14.740252 8.497038 10.013335 32 H 2.769561 2.323297 6.055485 3.302972 4.109177 33 H 3.307862 3.873643 7.430312 2.591602 2.073604 34 H 3.421663 2.289603 6.338430 3.353478 2.059810 35 H 4.373730 4.944139 6.947412 2.524717 5.193523 36 H 4.778757 3.913538 5.458847 3.100369 5.179620 37 H 3.806143 4.597450 7.070036 3.842749 5.940842 38 H 5.232116 4.595929 6.388157 0.976243 2.456185 39 H 6.478029 4.487078 4.492564 2.333287 3.859424 40 H 6.916154 2.572586 2.607655 5.834664 5.198113 41 H 8.356034 5.187760 2.591623 4.761094 5.448741 42 H 5.871198 3.439357 6.122811 4.886792 2.129362 43 H 2.452214 6.796241 11.098896 6.191201 6.709787 44 H 8.040883 6.359065 7.080968 4.627116 3.131970 45 H 4.434235 8.668525 12.661861 7.058903 7.991788 46 H 4.900545 7.409781 10.152770 3.966604 5.986965 47 H 6.776526 10.823518 14.525014 8.518314 9.655430 48 H 7.110703 9.865566 12.416066 6.217399 8.094103 6 7 8 9 10 6 N 0.000000 7 N 5.091124 0.000000 8 N 6.943973 2.249249 0.000000 9 N 7.608866 10.667411 12.631222 0.000000 10 C 3.221934 2.980878 4.500690 10.364764 0.000000 11 C 2.492925 4.460391 5.940383 10.043058 1.559592 12 C 3.561044 2.435275 3.608053 10.391243 1.545828 13 C 4.666333 3.413807 4.405485 11.811250 1.534890 14 C 3.026505 5.387677 7.027864 10.099271 2.552696 15 C 1.294372 4.905196 6.494151 8.864567 2.558478 16 C 5.506444 4.292011 4.671998 12.901751 2.568705 17 C 5.500308 3.695739 4.729581 12.215322 2.549987 18 C 1.380367 6.003926 7.746077 6.860266 4.438978 19 C 6.836780 5.210052 5.218830 14.201831 3.858688 20 C 6.832771 4.716176 5.267092 13.571423 3.841395 21 C 6.034451 2.196546 1.321286 12.220595 3.606507 22 C 2.310259 6.499723 7.947680 7.763662 4.817700 23 C 7.384754 5.360214 5.474060 14.481931 4.324253 24 C 2.458788 6.709692 8.583419 5.385938 5.545658 25 C 6.394152 1.319676 1.353618 11.693616 4.130876 26 C 3.742617 7.898466 9.660845 4.826412 6.834230 27 C 2.833880 6.489245 8.544459 4.828020 5.596241 28 C 4.876890 8.748266 10.576696 3.505720 7.929548 29 C 4.217165 7.495131 9.563965 3.506778 6.886752 30 C 5.069898 8.570855 10.535192 2.591270 7.955537 31 C 6.469612 9.701410 11.670437 1.157428 9.276446 32 H 3.324953 4.972411 6.095352 10.932454 2.140340 33 H 2.943043 2.741403 4.157412 9.412216 2.159262 34 H 4.036648 3.306756 3.916435 11.069209 2.190086 35 H 2.797776 5.294359 7.174461 9.316003 2.829227 36 H 4.062762 5.511823 6.988076 11.061815 2.770424 37 H 3.260685 6.392110 7.985251 10.147109 3.500218 38 H 3.783975 1.940633 4.073969 9.691645 1.941838 39 H 5.282368 3.550599 4.970816 11.523350 2.715783 40 H 7.563383 6.043118 5.768005 15.035121 4.718908 41 H 7.580671 5.294289 5.856823 13.992282 4.713363 42 H 6.379783 3.225871 2.149358 12.819477 4.014965 43 H 3.352576 7.361435 8.691621 7.730184 5.837369 44 H 7.104034 2.100445 2.149675 11.862957 4.965929 45 H 4.101939 8.321454 9.928252 5.627720 7.128789 46 H 2.453396 5.730589 7.872183 5.646262 4.809228 47 H 5.841969 9.704079 11.456568 3.487292 8.910253 48 H 4.845868 7.616772 9.747528 3.488953 7.208626 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529362 0.000000 14 C 1.531709 3.904519 3.077189 0.000000 15 C 1.508080 2.906746 3.876379 2.488182 0.000000 16 C 3.152115 3.094143 1.391766 3.825856 4.481565 17 C 3.570614 3.639053 1.393806 3.635754 4.923975 18 C 3.676833 4.440497 5.910919 4.280962 2.220090 19 C 4.429686 4.394152 2.446938 4.845297 5.816623 20 C 4.740552 4.799801 2.435483 4.689429 6.171570 21 C 4.906246 2.534603 3.628620 6.128191 5.434304 22 C 3.915983 4.587311 6.197998 4.752703 2.437069 23 C 5.062493 5.077511 2.789384 5.183524 6.521021 24 C 4.943356 5.555391 7.045902 5.336024 3.586066 25 C 5.647304 3.482066 4.227168 6.576373 6.158369 26 C 6.168690 6.700494 8.340286 6.599769 4.727594 27 C 5.221014 5.785691 7.051783 5.389525 4.120836 28 C 7.358863 7.821081 9.440780 7.676089 5.973975 29 C 6.581533 7.050383 8.319532 6.659434 5.504698 30 C 7.539536 7.977009 9.435078 7.705148 6.302077 31 C 8.918547 9.301102 10.737508 9.016296 7.717572 32 H 1.092618 2.820452 2.629919 2.150229 2.108304 33 H 2.801478 1.090914 3.464445 4.148512 2.583273 34 H 2.761980 1.088466 2.830902 4.234242 3.117347 35 H 2.165059 4.180552 3.548264 1.089608 2.745081 36 H 2.173335 4.243961 2.709034 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092085 2.717118 38 H 3.225624 2.420312 2.734869 3.778463 3.760824 39 H 3.764700 3.876368 2.128196 3.649040 4.958603 40 H 5.137193 5.075626 3.422138 5.619725 6.451421 41 H 5.626339 5.709202 3.420811 5.397528 7.033207 42 H 5.096065 2.872842 3.941484 6.406527 5.613177 43 H 4.950037 5.467477 7.200229 5.791717 3.496165 44 H 6.496046 4.465613 5.023389 7.292469 6.999136 45 H 6.352852 6.887122 8.609800 6.898036 4.855233 46 H 4.568571 5.174414 6.202553 4.638828 3.713045 47 H 8.297407 8.728785 10.425958 8.646598 6.869736 48 H 7.043965 7.472265 8.564519 6.993430 6.134777 16 17 18 19 20 16 C 0.000000 17 C 2.366684 0.000000 18 C 6.633067 6.826975 0.000000 19 C 1.381735 2.781346 7.990108 0.000000 20 C 2.750476 1.389601 8.157707 2.421299 0.000000 21 C 3.758054 4.310681 6.812330 4.515510 4.990853 22 C 6.652832 7.302861 1.365149 8.000030 8.562574 23 C 2.360180 2.382279 8.642883 1.383970 1.382927 24 C 7.907559 7.806807 1.474515 9.258159 9.173347 25 C 4.882506 4.336131 7.258656 5.549833 5.060470 26 C 9.118975 9.163332 2.508883 10.482215 10.525466 27 C 8.100510 7.582978 2.482649 9.404695 8.955336 28 C 10.311686 10.155807 3.777638 11.668608 11.532141 29 C 9.419457 8.749947 3.760813 10.707180 10.112916 30 C 10.450114 9.974540 4.269021 11.774570 11.348913 31 C 11.799242 11.195628 5.702846 13.109813 12.561109 32 H 2.730340 3.847403 4.308751 3.954220 4.807958 33 H 4.129571 4.489625 3.619977 5.458294 5.741311 34 H 2.886440 4.124122 4.769291 4.158719 5.113076 35 H 4.558217 3.852389 4.094883 5.580367 5.004122 36 H 3.371875 3.011346 5.346889 4.154541 3.853845 37 H 4.539824 4.635414 4.297707 5.500924 5.579135 38 H 4.019241 2.902835 4.940680 5.075035 4.221754 39 H 3.346577 1.082517 6.628934 3.863807 2.145901 40 H 2.150235 3.863638 8.634781 1.082349 3.406734 41 H 3.833450 2.163845 8.932691 3.394929 1.083091 42 H 3.696330 4.807679 7.076420 4.381760 5.368580 43 H 7.572339 8.342217 2.208862 8.907811 9.588272 44 H 5.766999 4.884354 7.970801 6.329741 5.514281 45 H 9.243727 9.554877 2.738305 10.607392 10.889559 46 H 7.335701 6.621407 2.669118 8.596833 7.983889 47 H 11.243933 11.186312 4.651801 12.608712 12.560754 48 H 9.755779 8.829167 4.627756 10.990592 10.160955 21 22 23 24 25 21 C 0.000000 22 C 6.877810 0.000000 23 C 5.057523 8.841451 0.000000 24 C 7.795006 2.536578 9.798869 0.000000 25 C 2.090439 7.684991 5.602163 7.940382 0.000000 26 C 8.857021 3.024694 11.097467 1.399334 9.079435 27 C 7.922993 3.767709 9.755942 1.398602 7.709049 28 C 9.882748 4.405925 12.201028 2.419730 9.891864 29 C 9.052268 4.948744 10.989681 2.419708 8.645983 30 C 9.974137 5.208879 12.155776 2.794669 9.697496 31 C 11.198791 6.619083 13.430808 4.228511 10.770705 32 H 4.946459 4.216074 4.823771 5.691125 6.037472 33 H 3.196447 3.838676 6.118600 4.634797 3.873734 34 H 2.646111 4.602985 5.098845 6.028155 4.138327 35 H 6.405422 4.860649 5.737923 4.898925 6.527624 36 H 6.158845 5.777566 4.330543 6.398315 6.582420 37 H 7.007845 4.626079 5.936657 5.362699 7.594296 38 H 3.697728 5.684337 5.121587 5.621493 3.161263 39 H 4.699132 7.294511 3.367809 7.439050 4.285010 40 H 5.021354 8.493845 2.159851 9.967302 6.293843 41 H 5.777320 9.439223 2.140007 9.853107 5.529336 42 H 1.080589 6.935201 5.160543 8.175370 3.149344 43 H 7.616486 1.079278 9.812372 2.940956 8.493882 44 H 3.134860 8.510263 6.188778 8.512351 1.080665 45 H 9.031836 2.728236 11.339626 2.159880 9.482167 46 H 7.297884 4.030398 8.850728 2.142379 6.971389 47 H 10.747660 5.066261 13.191200 3.402144 10.818989 48 H 9.358021 5.889139 11.141983 3.402306 8.719182 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783201 1.384284 2.420773 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717153 3.718127 2.452606 2.452866 1.433843 32 H 6.806908 6.140776 8.073325 7.518203 8.387590 33 H 5.729849 4.912735 6.821101 6.148485 7.004347 34 H 7.064848 6.465949 8.276946 7.770643 8.591786 35 H 6.222887 4.700718 7.165017 5.885026 7.023172 36 H 7.680240 6.374535 8.740144 7.612942 8.713951 37 H 6.504160 5.571581 7.605248 6.821111 7.746568 38 H 6.953971 5.251559 7.800874 6.323516 7.529380 39 H 8.825423 7.036155 9.710162 8.110584 9.395173 40 H 11.131894 10.222936 12.367287 11.552781 12.563543 41 H 11.230155 9.506852 12.165134 10.587590 11.875873 42 H 9.166827 8.467370 10.273102 9.652351 10.497102 43 H 2.914285 4.308205 4.247706 5.307138 5.285081 44 H 9.651555 8.130574 10.352813 8.945719 10.031822 45 H 1.083786 3.397238 2.129444 3.866891 3.382646 46 H 3.386360 1.082603 3.865983 2.145295 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867056 2.145990 3.402448 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792683 0.000000 33 H 8.323104 3.266358 0.000000 34 H 9.955474 2.609234 1.777474 0.000000 35 H 8.269952 3.056907 4.252510 4.737693 0.000000 36 H 9.998101 2.499114 4.718435 4.534223 1.773728 37 H 9.061757 2.475844 4.855544 4.874940 1.772306 38 H 8.696803 4.038326 2.602116 3.469907 3.476144 39 H 10.547032 4.309738 4.531628 4.586281 3.548031 40 H 13.925704 4.478116 6.132916 4.635865 6.449526 41 H 13.025596 5.787442 6.596931 6.114252 5.567981 42 H 11.768309 4.908987 3.577189 2.545419 6.839443 43 H 6.624434 5.149968 4.681320 5.387647 5.915001 44 H 11.007329 6.968964 4.770269 5.190430 7.125855 45 H 4.580118 6.836569 5.939352 7.089089 6.680847 46 H 4.595369 5.573763 4.417311 5.955260 3.853123 47 H 2.673005 8.950175 7.712412 9.118754 8.180625 48 H 2.673250 8.046649 6.631970 8.289601 6.106236 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979990 4.813314 0.000000 39 H 3.160124 4.704814 2.417815 0.000000 40 H 4.958566 6.145955 6.051971 4.946065 0.000000 41 H 4.520980 6.285805 4.772440 2.497968 4.292603 42 H 6.427886 7.183822 4.527279 5.369686 4.667866 43 H 6.811897 5.585113 6.679974 8.355047 9.333337 44 H 7.265427 8.341870 3.684970 4.668803 7.108444 45 H 7.984144 6.705890 7.484051 9.328865 11.167667 46 H 5.550926 4.969960 4.332630 6.017802 9.468343 47 H 9.722243 8.513544 8.833303 10.767377 13.269061 48 H 7.862441 7.240244 6.401393 8.083117 11.894719 41 42 43 44 45 41 H 0.000000 42 H 6.243780 0.000000 43 H 10.483840 7.600790 0.000000 44 H 5.793996 4.164927 9.321547 0.000000 45 H 11.664734 9.218065 2.254594 10.136857 0.000000 46 H 8.489371 7.909559 4.778128 7.366745 4.288358 47 H 13.215233 11.089576 4.697717 11.287681 2.452657 48 H 10.532393 10.049730 6.327499 8.898155 4.950724 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747200 0.0627362 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4847235926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000001 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3159 599. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000383 -0.000002546 -0.000002279 2 9 0.000000235 -0.000001969 -0.000000522 3 9 -0.000000089 0.000001172 0.000000430 4 8 -0.000000173 0.000001044 0.000000400 5 7 0.000000114 -0.000001514 0.000003474 6 7 0.000000669 0.000000436 -0.000001393 7 7 -0.000000416 0.000000323 0.000002964 8 7 0.000000268 -0.000000908 0.000004399 9 7 -0.000000255 0.000002154 -0.000000721 10 6 -0.000000017 0.000000264 0.000000291 11 6 0.000000028 -0.000000371 -0.000001340 12 6 0.000000157 -0.000000864 0.000001288 13 6 -0.000000183 0.000000445 -0.000000443 14 6 0.000000062 0.000000737 -0.000002753 15 6 0.000000118 -0.000001626 -0.000000776 16 6 -0.000000424 -0.000000890 0.000000432 17 6 -0.000000277 0.000001728 0.000000686 18 6 -0.000000455 -0.000001562 -0.000001950 19 6 0.000000770 -0.000000407 0.000000493 20 6 -0.000000581 0.000001977 0.000000705 21 6 0.000000442 -0.000002007 0.000003526 22 6 0.000000739 -0.000002330 -0.000001425 23 6 -0.000000336 0.000001071 -0.000000406 24 6 0.000000367 -0.000000292 -0.000001243 25 6 -0.000000693 0.000001173 0.000004814 26 6 0.000000619 -0.000001118 -0.000001489 27 6 -0.000000192 0.000001192 -0.000001260 28 6 0.000000029 -0.000000707 -0.000000963 29 6 -0.000000301 0.000001614 -0.000000464 30 6 -0.000000121 0.000001051 -0.000001415 31 6 -0.000000580 0.000001376 -0.000000315 32 1 0.000000445 -0.000001055 -0.000001837 33 1 0.000000170 -0.000001238 0.000001323 34 1 0.000000365 -0.000002233 0.000000808 35 1 -0.000000262 0.000001847 -0.000002114 36 1 -0.000000099 0.000001430 -0.000002377 37 1 -0.000000082 0.000000692 -0.000003472 38 1 -0.000000314 0.000001346 0.000001746 39 1 -0.000000398 0.000002536 0.000000782 40 1 0.000000144 -0.000001334 -0.000000289 41 1 -0.000000684 0.000003065 0.000000740 42 1 0.000000375 -0.000002500 0.000003172 43 1 0.000000745 -0.000003254 -0.000002058 44 1 -0.000000321 0.000001070 0.000005326 45 1 0.000000455 -0.000002255 -0.000002040 46 1 -0.000000210 0.000001582 -0.000000501 47 1 0.000000302 -0.000001107 -0.000001655 48 1 -0.000000537 0.000002762 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005326 RMS 0.000001503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000644 RMS 0.000000140 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -4.27D-11 DEPred=-5.55D-11 R= 7.71D-01 Trust test= 7.71D-01 RLast= 2.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.97350052D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54067 0.45933 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30143 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60852 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 -0.00000 0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62596 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61532 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 -0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 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-0.00000 -0.00000 -0.00000 -3.13980 D81 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13258 -0.00000 -0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 -0.00000 -0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D86 -3.13370 0.00000 0.00001 0.00000 0.00001 -3.13369 D87 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D88 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00275 D89 -3.03102 0.00000 0.00004 -0.00001 0.00004 -3.03098 D90 0.11129 0.00000 0.00004 -0.00001 0.00004 0.11132 D91 0.11591 0.00000 0.00005 -0.00000 0.00004 0.11596 D92 -3.02497 0.00000 0.00005 -0.00001 0.00004 -3.02492 D93 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D94 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D96 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 0.00000 -0.00000 0.00000 -3.13575 D102 0.01325 0.00000 0.00001 -0.00000 0.00000 0.01326 D103 0.00513 -0.00000 0.00000 -0.00000 0.00000 0.00513 D104 -3.12905 0.00000 0.00001 -0.00000 0.00000 -3.12904 D105 3.13684 -0.00000 -0.00000 0.00000 -0.00000 3.13684 D106 -0.00299 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D107 -0.00406 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D108 3.13929 0.00000 -0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 -0.00000 0.00000 -0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13150 -0.00000 -0.00000 0.00000 -0.00000 3.13150 D112 -0.00646 -0.00000 -0.00000 0.00000 -0.00000 -0.00646 D113 0.00066 0.00000 0.00000 -0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 -0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13728 -0.00000 -0.00000 0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.030729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743804 2.565071 2 9 0 -3.543922 -1.092396 1.743303 3 9 0 -7.012253 -1.094058 -1.394676 4 8 0 -0.864933 0.257848 -1.278692 5 7 0 -2.114356 2.041052 0.697287 6 7 0 1.541059 -1.028283 0.241961 7 7 0 -1.823954 2.732789 -0.429192 8 7 0 -3.466253 3.759416 0.714493 9 7 0 8.629822 0.991750 -1.645830 10 6 0 -1.554006 -0.222495 -0.148048 11 6 0 -0.891251 -1.574418 0.258631 12 6 0 -1.417117 0.803485 1.000086 13 6 0 -3.033840 -0.459023 -0.479765 14 6 0 -0.807059 -2.534080 -0.932206 15 6 0 0.474441 -1.399987 0.874071 16 6 0 -3.958615 -0.880211 0.471238 17 6 0 -3.520143 -0.263887 -1.771324 18 6 0 2.646804 -0.984804 1.067096 19 6 0 -5.295197 -1.101253 0.199434 20 6 0 -4.854822 -0.472604 -2.096990 21 6 0 -3.096012 2.667817 1.360350 22 6 0 2.403130 -1.339550 2.362631 23 6 0 -5.719281 -0.887647 -1.100528 24 6 0 3.942761 -0.568976 0.499843 25 6 0 -2.662323 3.750479 -0.374496 26 6 0 5.123743 -0.629103 1.248043 27 6 0 4.000774 -0.101249 -0.816954 28 6 0 6.329859 -0.228330 0.701862 29 6 0 5.202486 0.301165 -1.373905 30 6 0 6.374314 0.240214 -0.615025 31 6 0 7.622258 0.655919 -1.185752 32 1 0 -1.536903 -2.014336 1.022450 33 1 0 -0.359615 1.030094 1.143023 34 1 0 -1.830311 0.414697 1.928996 35 1 0 -0.148687 -2.126418 -1.698758 36 1 0 -1.794584 -2.698515 -1.367339 37 1 0 -0.410355 -3.498489 -0.607877 38 1 0 -1.055017 1.212131 -1.357837 39 1 0 -2.820801 0.053046 -2.534421 40 1 0 -5.976133 -1.427375 0.974966 41 1 0 -5.224451 -0.319178 -3.103429 42 1 0 -3.498499 2.302274 2.294189 43 1 0 3.089275 -1.380388 3.194724 44 1 0 -2.688817 4.508222 -1.144536 45 1 0 5.108276 -0.998568 2.266791 46 1 0 3.087387 -0.056810 -1.396419 47 1 0 7.239440 -0.279285 1.288879 48 1 0 5.237977 0.663940 -2.394637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417494 0.000000 3 F 8.735703 4.677205 0.000000 4 O 4.623898 4.258238 6.295288 0.000000 5 N 5.099300 3.599487 6.180180 2.940301 0.000000 6 N 2.557119 5.302374 8.708735 3.123350 4.794810 7 N 5.967987 4.723353 6.518847 2.786881 1.353436 8 N 7.173851 4.960298 6.370159 4.795896 2.186479 9 N 9.346070 12.807416 15.782528 9.530151 11.046655 10 C 3.869293 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077866 6.358525 2.391914 3.841879 12 C 3.690878 2.944492 6.375038 2.407375 1.452379 13 C 5.021826 2.367145 4.131357 2.419989 2.912263 14 C 3.907880 4.089892 6.386860 2.813941 5.029524 15 C 1.747039 4.122792 7.828882 3.029312 4.309742 16 C 5.222605 1.354674 3.584979 3.732063 3.462105 17 C 6.261436 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228476 9.968432 4.402181 5.653424 19 C 6.520808 2.334647 2.342973 4.864077 4.498854 20 C 7.398282 4.104930 2.352436 4.137921 4.651517 21 C 5.973679 3.806110 6.089238 4.213099 1.340199 22 C 1.716439 5.984319 10.140369 5.146956 5.882986 23 C 7.482402 3.586292 1.341979 4.990851 4.980452 24 C 3.982001 7.607271 11.130016 5.192374 6.598477 25 C 7.103082 5.358706 6.590311 4.030714 2.090724 26 C 4.704289 8.694155 12.429101 6.560130 7.734542 27 C 4.972036 8.028681 11.072769 4.900741 6.654112 28 C 6.077263 9.966080 13.533548 7.478235 8.743849 29 C 6.288567 9.389283 12.294183 6.068321 7.800848 30 C 6.761107 10.281486 13.475471 7.269626 8.776258 31 C 8.190991 11.675596 14.740251 8.497030 10.013296 32 H 2.769562 2.323301 6.055483 3.302971 4.109180 33 H 3.307870 3.873643 7.430312 2.591605 2.073604 34 H 3.421670 2.289601 6.338428 3.353478 2.059810 35 H 4.373720 4.944149 6.947430 2.524716 5.193525 36 H 4.778757 3.913553 5.458855 3.100353 5.179617 37 H 3.806139 4.597453 7.070035 3.842747 5.940842 38 H 5.232124 4.595929 6.388155 0.976243 2.456185 39 H 6.478029 4.487078 4.492565 2.333285 3.859426 40 H 6.916153 2.572587 2.607653 5.834664 5.198116 41 H 8.356035 5.187761 2.591623 4.761095 5.448745 42 H 5.871199 3.439378 6.122848 4.886801 2.129362 43 H 2.452215 6.796238 11.098894 6.191206 6.709786 44 H 8.040892 6.359068 7.080975 4.627119 3.131971 45 H 4.434233 8.668528 12.661860 7.058914 7.991812 46 H 4.900545 7.409761 10.152765 3.966574 5.986883 47 H 6.776526 10.823517 14.525016 8.518321 9.655436 48 H 7.110702 9.865547 12.416063 6.217376 8.094025 6 7 8 9 10 6 N 0.000000 7 N 5.091112 0.000000 8 N 6.943955 2.249249 0.000000 9 N 7.608866 10.667374 12.631156 0.000000 10 C 3.221929 2.980876 4.500697 10.364752 0.000000 11 C 2.492925 4.460389 5.940389 10.043058 1.559592 12 C 3.561029 2.435276 3.608053 10.391212 1.545828 13 C 4.666331 3.413802 4.405502 11.811243 1.534891 14 C 3.026508 5.387672 7.027874 10.099280 2.552696 15 C 1.294373 4.905197 6.494149 8.864567 2.558478 16 C 5.506442 4.292007 4.672016 12.901742 2.568706 17 C 5.500307 3.695733 4.729603 12.215319 2.549987 18 C 1.380366 6.003920 7.746057 6.860265 4.438974 19 C 6.836778 5.210046 5.218852 14.201824 3.858688 20 C 6.832771 4.716170 5.267120 13.571422 3.841395 21 C 6.034432 2.196545 1.321286 12.220536 3.606515 22 C 2.310259 6.499728 7.947670 7.763659 4.817701 23 C 7.384754 5.360207 5.474087 14.481928 4.324253 24 C 2.458788 6.709677 8.583387 5.385937 5.545652 25 C 6.394138 1.319677 1.353617 11.693563 4.130880 26 C 3.742615 7.898477 9.660838 4.826412 6.834232 27 C 2.833882 6.489191 8.544387 4.828019 5.596223 28 C 4.876889 8.748268 10.576676 3.505721 7.929547 29 C 4.217167 7.495074 9.563886 3.506777 6.886735 30 C 5.069898 8.570827 10.535139 2.591270 7.955528 31 C 6.469612 9.701376 11.670377 1.157428 9.276435 32 H 3.324954 4.972410 6.095362 10.932455 2.140340 33 H 2.943024 2.741409 4.157407 9.412181 2.159263 34 H 4.036634 3.306757 3.916435 11.069180 2.190085 35 H 2.797773 5.294357 7.174473 9.316007 2.829230 36 H 4.062762 5.511810 6.988087 11.061820 2.770419 37 H 3.260700 6.392107 7.985259 10.147138 3.500217 38 H 3.783968 1.940631 4.073974 9.691626 1.941837 39 H 5.282366 3.550594 4.970837 11.523347 2.715781 40 H 7.563382 6.043113 5.768027 15.035114 4.718909 41 H 7.580672 5.294283 5.856852 13.992284 4.713363 42 H 6.379764 3.225871 2.149358 12.819414 4.014976 43 H 3.352576 7.361441 8.691609 7.730179 5.837371 44 H 7.104021 2.100444 2.149675 11.862903 4.965931 45 H 4.101934 8.321489 9.928272 5.627721 7.128797 46 H 2.453401 5.730504 7.872085 5.646261 4.809201 47 H 5.841967 9.704095 11.456564 3.487292 8.910256 48 H 4.845872 7.616692 9.747424 3.488951 7.208603 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077193 0.000000 15 C 1.508080 2.906744 3.876380 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825864 4.481565 17 C 3.570614 3.639054 1.393805 3.635756 4.923976 18 C 3.676832 4.440486 5.910917 4.280962 2.220089 19 C 4.429687 4.394152 2.446938 4.845305 5.816623 20 C 4.740553 4.799802 2.435483 4.689434 6.171571 21 C 4.906252 2.534603 3.628638 6.128201 5.434301 22 C 3.915983 4.587310 6.197999 4.752702 2.437069 23 C 5.062494 5.077511 2.789383 5.183531 6.521022 24 C 4.943356 5.555374 7.045898 5.336028 3.586066 25 C 5.647307 3.482067 4.227175 6.576377 6.158369 26 C 6.168687 6.700495 8.340288 6.599760 4.727592 27 C 5.221017 5.785648 7.051772 5.389547 4.120839 28 C 7.358861 7.821075 9.440780 7.676085 5.973974 29 C 6.581536 7.050340 8.319521 6.659455 5.504700 30 C 7.539536 7.976983 9.435072 7.705156 6.302077 31 C 8.918547 9.301073 10.737502 9.016306 7.717572 32 H 1.092618 2.820454 2.629918 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148509 2.583269 34 H 2.761979 1.088466 2.830900 4.234242 3.117343 35 H 2.165059 4.180551 3.548276 1.089608 2.745076 36 H 2.173335 4.243958 2.709034 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717121 38 H 3.225623 2.420312 2.734868 3.778458 3.760826 39 H 3.764697 3.876368 2.128195 3.649037 4.958603 40 H 5.137196 5.075627 3.422139 5.619735 6.451421 41 H 5.626340 5.709203 3.420811 5.397532 7.033209 42 H 5.096075 2.872842 3.941508 6.406543 5.613174 43 H 4.950038 5.467477 7.200230 5.791716 3.496165 44 H 6.496048 4.465614 5.023393 7.292470 6.999137 45 H 6.352845 6.887140 8.609805 6.898013 4.855228 46 H 4.568576 5.174351 6.202536 4.638866 3.713050 47 H 8.297404 8.728789 10.425962 8.646587 6.869734 48 H 7.043970 7.472208 8.564505 6.993462 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633064 6.826974 0.000000 19 C 1.381734 2.781346 7.990105 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758072 4.310702 6.812310 4.515532 4.990877 22 C 6.652831 7.302862 1.365149 8.000028 8.562575 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907555 7.806806 1.474515 9.258155 9.173348 25 C 4.882513 4.336141 7.258644 5.549840 5.060481 26 C 9.118974 9.163335 2.508882 10.482214 10.525469 27 C 8.100499 7.582972 2.482649 9.404687 8.955333 28 C 10.311684 10.155809 3.777638 11.668606 11.532144 29 C 9.419446 8.749941 3.760813 10.707171 10.112913 30 C 10.450107 9.974539 4.269020 11.774564 11.348913 31 C 11.799234 11.195626 5.702845 13.109807 12.561109 32 H 2.730341 3.847400 4.308751 3.954219 4.807955 33 H 4.129571 4.489626 3.619963 5.458294 5.741313 34 H 2.886437 4.124121 4.769280 4.158717 5.113074 35 H 4.558230 3.852402 4.094875 5.580382 5.004138 36 H 3.371887 3.011340 5.346888 4.154553 3.853846 37 H 4.539825 4.635412 4.297717 5.500925 5.579133 38 H 4.019240 2.902834 4.940678 5.075033 4.221753 39 H 3.346577 1.082517 6.628934 3.863807 2.145902 40 H 2.150235 3.863638 8.634778 1.082349 3.406734 41 H 3.833451 2.163846 8.932692 3.394930 1.083091 42 H 3.696359 4.807706 7.076396 4.381794 5.368613 43 H 7.572338 8.342218 2.208862 8.907808 9.588273 44 H 5.767003 4.884362 7.970790 6.329746 5.514288 45 H 9.243729 9.554881 2.738304 10.607392 10.889562 46 H 7.335685 6.621396 2.669118 8.596821 7.983883 47 H 11.243935 11.186317 4.651801 12.608713 12.560758 48 H 9.755765 8.829159 4.627757 10.990581 10.160951 21 22 23 24 25 21 C 0.000000 22 C 6.877799 0.000000 23 C 5.057547 8.841451 0.000000 24 C 7.794974 2.536578 9.798867 0.000000 25 C 2.090439 7.684990 5.602172 7.940359 0.000000 26 C 8.857012 3.024694 11.097468 1.399334 9.079438 27 C 7.922926 3.767707 9.755937 1.398602 7.708985 28 C 9.882729 4.405924 12.201028 2.419729 9.891856 29 C 9.052196 4.948741 10.989677 2.419708 8.645913 30 C 9.974088 5.208876 12.155773 2.794668 9.697455 31 C 11.198736 6.619079 13.430805 4.228510 10.770657 32 H 4.946469 4.216075 4.823769 5.691125 6.037477 33 H 3.196441 3.838674 6.118601 4.634776 3.873735 34 H 2.646111 4.602982 5.098843 6.028138 4.138328 35 H 6.405432 4.860640 5.737940 4.898921 6.527630 36 H 6.158856 5.777566 4.330551 6.398315 6.582418 37 H 7.007853 4.626083 5.936657 5.362716 7.594299 38 H 3.697732 5.684342 5.121585 5.621486 3.161266 39 H 4.699150 7.294512 3.367809 7.439049 4.285021 40 H 5.021375 8.493843 2.159851 9.967299 6.293851 41 H 5.777345 9.439225 2.140006 9.853109 5.529348 42 H 1.080589 6.935185 5.160579 8.175335 3.149344 43 H 7.616473 1.079278 9.812372 2.940954 8.493881 44 H 3.134861 8.510263 6.188785 8.512329 1.080665 45 H 9.031852 2.728236 11.339627 2.159880 9.482197 46 H 7.297794 4.030395 8.850720 2.142379 6.971295 47 H 10.747654 5.066260 13.191202 3.402144 10.818998 48 H 9.357929 5.889137 11.141977 3.402306 8.719085 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806906 6.140780 8.073323 7.518207 8.387591 33 H 5.729850 4.912682 6.821094 6.148433 7.004316 34 H 7.064848 6.465910 8.276939 7.770603 8.591761 35 H 6.222869 4.700735 7.165004 5.885043 7.023173 36 H 7.680230 6.374550 8.740137 7.612957 8.713954 37 H 6.504157 5.571626 7.605252 6.821155 7.746592 38 H 6.953979 5.251528 7.800877 6.323485 7.529366 39 H 8.825426 7.036149 9.710164 8.110579 9.395172 40 H 11.131893 10.222928 12.367285 11.552773 12.563537 41 H 11.230159 9.506852 12.165138 10.587591 11.875876 42 H 9.166812 8.467303 10.273076 9.652279 10.497050 43 H 2.914285 4.308200 4.247704 5.307133 5.285076 44 H 9.651562 8.130508 10.352808 8.945647 10.031781 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323070 3.266359 0.000000 34 H 9.955446 2.609237 1.777474 0.000000 35 H 8.269955 3.056907 4.252503 4.737692 0.000000 36 H 9.998106 2.499118 4.718430 4.534224 1.773728 37 H 9.061784 2.475841 4.855543 4.874939 1.772307 38 H 8.696786 4.038325 2.602119 3.469907 3.476143 39 H 10.547031 4.309733 4.531629 4.586279 3.548040 40 H 13.925697 4.478118 6.132917 4.635864 6.449542 41 H 13.025600 5.787439 6.596933 6.114251 5.567998 42 H 11.768250 4.909002 3.577180 2.545420 6.839458 43 H 6.624429 5.149970 4.681318 5.387645 5.914992 44 H 11.007280 6.968967 4.770271 5.190431 7.125860 45 H 4.580118 6.836562 5.939374 7.089106 6.680815 46 H 4.595369 5.573769 4.417234 5.955205 3.853163 47 H 2.673005 8.950172 7.712417 9.118757 8.180605 48 H 2.673250 8.046655 6.631904 8.289549 6.106267 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979975 4.813312 0.000000 39 H 3.160109 4.704809 2.417813 0.000000 40 H 4.958582 6.145957 6.051970 4.946065 0.000000 41 H 4.520977 6.285803 4.772440 2.497970 4.292602 42 H 6.427908 7.183834 4.527285 5.369709 4.667901 43 H 6.811898 5.585118 6.679979 8.355049 9.333335 44 H 7.265421 8.341872 3.684972 4.668811 7.108449 45 H 7.984123 6.705865 7.484070 9.328869 11.167668 46 H 5.550955 4.970026 4.332576 6.017791 9.468332 47 H 9.722230 8.513538 8.833314 10.767382 13.269062 48 H 7.862466 7.240303 6.401347 8.083108 11.894708 41 42 43 44 45 41 H 0.000000 42 H 6.243813 0.000000 43 H 10.483842 7.600771 0.000000 44 H 5.794005 4.164927 9.321548 0.000000 45 H 11.664737 9.218074 2.254599 10.136891 0.000000 46 H 8.489369 7.909473 4.778123 7.366648 4.288357 47 H 13.215239 11.089563 4.697717 11.287693 2.452659 48 H 10.532394 10.049639 6.327493 8.898052 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747194 0.0627364 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4849132278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3500 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1289 581. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000605 -0.000002771 -0.000001905 2 9 0.000000390 -0.000002024 -0.000000334 3 9 -0.000000238 0.000001188 0.000000323 4 8 -0.000000290 0.000001297 0.000000533 5 7 0.000000023 -0.000000851 0.000002709 6 7 0.000000211 -0.000000259 -0.000001363 7 7 -0.000000179 0.000000374 0.000003414 8 7 -0.000000046 -0.000000908 0.000004788 9 7 -0.000000468 0.000002036 -0.000000512 10 6 -0.000000034 0.000000079 0.000000172 11 6 0.000000086 -0.000000321 -0.000001447 12 6 0.000000152 -0.000001105 0.000001205 13 6 -0.000000078 0.000000355 0.000000231 14 6 -0.000000072 0.000000949 -0.000002455 15 6 0.000000131 -0.000000897 -0.000001420 16 6 0.000000116 -0.000000666 -0.000000133 17 6 -0.000000327 0.000001727 0.000000538 18 6 0.000000294 -0.000001032 -0.000001472 19 6 0.000000083 -0.000000443 -0.000000049 20 6 -0.000000414 0.000002013 0.000000545 21 6 0.000000227 -0.000001612 0.000003510 22 6 0.000000522 -0.000002405 -0.000001828 23 6 -0.000000163 0.000000903 0.000000338 24 6 0.000000115 -0.000000393 -0.000001307 25 6 -0.000000220 0.000000240 0.000004607 26 6 0.000000165 -0.000001153 -0.000001631 27 6 -0.000000194 0.000000964 -0.000000691 28 6 0.000000151 -0.000000551 -0.000001271 29 6 -0.000000395 0.000001644 -0.000000692 30 6 -0.000000235 0.000000856 -0.000000870 31 6 0.000000071 0.000001668 -0.000000870 32 1 0.000000302 -0.000001195 -0.000001734 33 1 0.000000204 -0.000001259 0.000001274 34 1 0.000000372 -0.000002150 0.000000893 35 1 -0.000000255 0.000001780 -0.000002135 36 1 -0.000000155 0.000001366 -0.000002422 37 1 0.000000023 0.000000602 -0.000003549 38 1 -0.000000298 0.000001383 0.000001595 39 1 -0.000000496 0.000002580 0.000000705 40 1 0.000000253 -0.000001304 -0.000000253 41 1 -0.000000606 0.000003081 0.000000782 42 1 0.000000346 -0.000002610 0.000003247 43 1 0.000000672 -0.000003297 -0.000002010 44 1 -0.000000408 0.000001099 0.000005425 45 1 0.000000497 -0.000002201 -0.000001971 46 1 -0.000000260 0.000001567 -0.000000599 47 1 0.000000294 -0.000001066 -0.000001635 48 1 -0.000000473 0.000002723 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005425 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000039 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 6.09D-11 DEPred=-4.03D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.31188829D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57030 0.42970 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 -0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 0.00000 -0.00000 2.49383 R13 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 -0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 -0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 0.00000 2.61335 R37 2.04674 0.00000 -0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 0.00000 0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 0.00000 -0.00000 2.64298 R42 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 R43 2.61415 0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 -0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 -0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 -0.00000 0.00000 1.87882 A3 2.10136 0.00000 -0.00000 0.00000 0.00000 2.10136 A4 1.90702 0.00000 0.00000 -0.00000 0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 0.00000 1.95759 A7 1.79603 0.00000 -0.00000 0.00000 0.00000 1.79603 A8 1.79402 -0.00000 -0.00000 0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 -0.00000 0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 -0.00000 0.00000 1.91768 A19 1.90046 -0.00000 -0.00000 0.00000 -0.00000 1.90046 A20 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 -0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 -0.00000 0.00000 0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 0.00000 -0.00000 0.00000 0.00000 1.89761 A25 1.94246 -0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 0.00000 2.11189 A29 2.03054 -0.00000 -0.00000 0.00000 -0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 0.00000 0.00000 -0.00000 0.00000 1.92022 A33 1.89921 -0.00000 -0.00000 0.00000 -0.00000 1.89921 A34 1.89635 -0.00000 -0.00000 0.00000 0.00000 1.89635 A35 1.89018 -0.00000 -0.00000 0.00000 0.00000 1.89018 A36 1.98286 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0.00000 1.92813 A55 2.14383 -0.00000 -0.00000 0.00000 0.00000 2.14383 A56 2.21121 -0.00000 0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 0.00000 0.00000 -0.00000 0.00000 1.92338 A58 2.11000 -0.00000 -0.00000 0.00000 -0.00000 2.11000 A59 2.24979 -0.00000 0.00000 -0.00000 0.00000 2.24979 A60 2.06847 -0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 0.00000 -0.00000 0.00000 -0.00000 2.08345 A62 2.13127 0.00000 -0.00000 0.00000 0.00000 2.13127 A63 2.12228 -0.00000 0.00000 -0.00000 0.00000 2.12228 A64 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 0.00000 -0.00000 0.00000 -0.00000 2.07461 A66 1.99955 0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 0.00000 0.00000 -0.00000 0.00000 2.12559 A68 2.15804 -0.00000 -0.00000 0.00000 -0.00000 2.15804 A69 2.10863 0.00000 0.00000 -0.00000 0.00000 2.10863 A70 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07412 -0.00000 -0.00000 0.00000 -0.00000 2.07412 A72 2.10835 0.00000 0.00000 -0.00000 0.00000 2.10835 A73 2.07450 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.175955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743805 2.565066 2 9 0 -3.543920 -1.092402 1.743301 3 9 0 -7.012255 -1.094054 -1.394675 4 8 0 -0.864935 0.257852 -1.278692 5 7 0 -2.114357 2.041051 0.697293 6 7 0 1.541060 -1.028283 0.241957 7 7 0 -1.823958 2.732790 -0.429185 8 7 0 -3.466253 3.759414 0.714505 9 7 0 8.629826 0.991743 -1.645829 10 6 0 -1.554006 -0.222494 -0.148050 11 6 0 -0.891250 -1.574418 0.258626 12 6 0 -1.417117 0.803482 1.000087 13 6 0 -3.033841 -0.459021 -0.479765 14 6 0 -0.807058 -2.534076 -0.932215 15 6 0 0.474441 -1.399988 0.874066 16 6 0 -3.958614 -0.880213 0.471237 17 6 0 -3.520145 -0.263881 -1.771323 18 6 0 2.646804 -0.984804 1.067094 19 6 0 -5.295197 -1.101254 0.199433 20 6 0 -4.854825 -0.472598 -2.096988 21 6 0 -3.096011 2.667814 1.360359 22 6 0 2.403129 -1.339550 2.362629 23 6 0 -5.719282 -0.887644 -1.100527 24 6 0 3.942762 -0.568976 0.499842 25 6 0 -2.662326 3.750480 -0.374485 26 6 0 5.123738 -0.629076 1.248053 27 6 0 4.000781 -0.101279 -0.816965 28 6 0 6.329855 -0.228304 0.701873 29 6 0 5.202493 0.301134 -1.373916 30 6 0 6.374316 0.240210 -0.615025 31 6 0 7.622262 0.655913 -1.185751 32 1 0 -1.536903 -2.014339 1.022443 33 1 0 -0.359615 1.030092 1.143025 34 1 0 -1.830310 0.414692 1.928996 35 1 0 -0.148685 -2.126411 -1.698766 36 1 0 -1.794583 -2.698510 -1.367349 37 1 0 -0.410354 -3.498486 -0.607889 38 1 0 -1.055019 1.212135 -1.357835 39 1 0 -2.820804 0.053054 -2.534420 40 1 0 -5.976132 -1.427379 0.974965 41 1 0 -5.224455 -0.319168 -3.103427 42 1 0 -3.498496 2.302269 2.294198 43 1 0 3.089272 -1.380390 3.194722 44 1 0 -2.688822 4.508225 -1.144523 45 1 0 5.108267 -0.998515 2.266810 46 1 0 3.087399 -0.056861 -1.396438 47 1 0 7.239431 -0.279237 1.288898 48 1 0 5.237990 0.663885 -2.394656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417490 0.000000 3 F 8.735701 4.677205 0.000000 4 O 4.623897 4.258238 6.295288 0.000000 5 N 5.099295 3.599487 6.180179 2.940301 0.000000 6 N 2.557119 5.302373 8.708736 3.123352 4.794811 7 N 5.967984 4.723353 6.518845 2.786881 1.353436 8 N 7.173845 4.960299 6.370159 4.795897 2.186479 9 N 9.346070 12.807418 15.782532 9.530156 11.046662 10 C 3.869290 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690873 2.944492 6.375037 2.407375 1.452379 13 C 5.021824 2.367145 4.131357 2.419989 2.912263 14 C 3.907882 4.089893 6.386862 2.813941 5.029524 15 C 1.747039 4.122791 7.828883 3.029312 4.309742 16 C 5.222602 1.354674 3.584979 3.732063 3.462104 17 C 6.261434 3.611038 3.609139 2.750460 3.658280 18 C 2.535371 6.228474 9.968433 4.402183 5.653424 19 C 6.520805 2.334647 2.342973 4.864077 4.498854 20 C 7.398281 4.104930 2.352436 4.137921 4.651516 21 C 5.973673 3.806112 6.089239 4.213099 1.340199 22 C 1.716439 5.984316 10.140367 5.146956 5.882982 23 C 7.482400 3.586292 1.341979 4.990851 4.980451 24 C 3.982001 7.607271 11.130018 5.192377 6.598479 25 C 7.103077 5.358706 6.590309 4.030714 2.090724 26 C 4.704288 8.694149 12.429101 6.560128 7.734529 27 C 4.972036 8.028686 11.072774 4.900751 6.654132 28 C 6.077263 9.966076 13.533549 7.478235 8.743839 29 C 6.288567 9.389288 12.294188 6.068330 7.800867 30 C 6.761108 10.281487 13.475474 7.269630 8.776263 31 C 8.190991 11.675597 14.740255 8.497035 10.013302 32 H 2.769561 2.323300 6.055483 3.302971 4.109181 33 H 3.307866 3.873643 7.430312 2.591605 2.073604 34 H 3.421664 2.289601 6.338427 3.353478 2.059810 35 H 4.373722 4.944150 6.947433 2.524715 5.193525 36 H 4.778758 3.913554 5.458858 3.100352 5.179617 37 H 3.806142 4.597453 7.070037 3.842747 5.940842 38 H 5.232122 4.595929 6.388155 0.976243 2.456186 39 H 6.478029 4.487078 4.492565 2.333285 3.859426 40 H 6.916149 2.572587 2.607653 5.834664 5.198116 41 H 8.356033 5.187761 2.591623 4.761095 5.448744 42 H 5.871192 3.439381 6.122850 4.886801 2.129362 43 H 2.452215 6.796234 11.098892 6.191206 6.709782 44 H 8.040889 6.359068 7.080973 4.627119 3.131971 45 H 4.434233 8.668519 12.661859 7.058909 7.991786 46 H 4.900545 7.409770 10.152772 3.966592 5.986920 47 H 6.776525 10.823511 14.525015 8.518318 9.655418 48 H 7.110702 9.865555 12.416071 6.217389 8.094056 6 7 8 9 10 6 N 0.000000 7 N 5.091115 0.000000 8 N 6.943957 2.249249 0.000000 9 N 7.608866 10.667383 12.631164 0.000000 10 C 3.221930 2.980875 4.500698 10.364755 0.000000 11 C 2.492925 4.460389 5.940390 10.043058 1.559592 12 C 3.561030 2.435276 3.608053 10.391216 1.545828 13 C 4.666332 3.413801 4.405503 11.811246 1.534891 14 C 3.026508 5.387672 7.027875 10.099278 2.552696 15 C 1.294373 4.905197 6.494148 8.864567 2.558478 16 C 5.506442 4.292006 4.672017 12.901745 2.568706 17 C 5.500309 3.695731 4.729604 12.215324 2.549987 18 C 1.380366 6.003921 7.746056 6.860265 4.438974 19 C 6.836778 5.210044 5.218853 14.201827 3.858688 20 C 6.832773 4.716167 5.267120 13.571428 3.841395 21 C 6.034433 2.196545 1.321286 12.220542 3.606516 22 C 2.310259 6.499726 7.947665 7.763660 4.817700 23 C 7.384755 5.360205 5.474088 14.481932 4.324253 24 C 2.458789 6.709680 8.583388 5.385937 5.545653 25 C 6.394141 1.319677 1.353617 11.693573 4.130880 26 C 3.742617 7.898465 9.660821 4.826412 6.834228 27 C 2.833881 6.489214 8.544410 4.828019 5.596231 28 C 4.876890 8.748259 10.576663 3.505721 7.929544 29 C 4.217166 7.495098 9.563910 3.506777 6.886742 30 C 5.069898 8.570834 10.535144 2.591270 7.955530 31 C 6.469612 9.701385 11.670384 1.157428 9.276439 32 H 3.324954 4.972410 6.095363 10.932455 2.140340 33 H 2.943025 2.741409 4.157406 9.412185 2.159263 34 H 4.036634 3.306757 3.916435 11.069183 2.190085 35 H 2.797772 5.294356 7.174474 9.316005 2.829231 36 H 4.062761 5.511808 6.988088 11.061818 2.770419 37 H 3.260699 6.392106 7.985259 10.147134 3.500217 38 H 3.783971 1.940631 4.073975 9.691633 1.941837 39 H 5.282369 3.550592 4.970837 11.523353 2.715782 40 H 7.563382 6.043111 5.768028 15.035116 4.718909 41 H 7.580675 5.294280 5.856852 13.992290 4.713363 42 H 6.379765 3.225871 2.149358 12.819418 4.014977 43 H 3.352576 7.361439 8.691604 7.730180 5.837369 44 H 7.104024 2.100444 2.149676 11.862915 4.965931 45 H 4.101937 8.321465 9.928239 5.627721 7.128790 46 H 2.453399 5.730546 7.872127 5.646261 4.809215 47 H 5.841968 9.704078 11.456540 3.487292 8.910251 48 H 4.845870 7.616728 9.747463 3.488952 7.208614 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077194 0.000000 15 C 1.508080 2.906743 3.876380 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825865 4.481564 17 C 3.570614 3.639053 1.393805 3.635757 4.923976 18 C 3.676832 4.440485 5.910917 4.280963 2.220089 19 C 4.429688 4.394152 2.446938 4.845307 5.816622 20 C 4.740554 4.799801 2.435483 4.689436 6.171572 21 C 4.906253 2.534603 3.628639 6.128202 5.434300 22 C 3.915983 4.587307 6.197997 4.752703 2.437069 23 C 5.062494 5.077511 2.789383 5.183533 6.521022 24 C 4.943357 5.555375 7.045900 5.336028 3.586066 25 C 5.647307 3.482067 4.227175 6.576377 6.158369 26 C 6.168689 6.700485 8.340286 6.599768 4.727593 27 C 5.221016 5.785663 7.051779 5.389536 4.120838 28 C 7.358863 7.821068 9.440779 7.676090 5.973974 29 C 6.581535 7.050354 8.319528 6.659446 5.504700 30 C 7.539536 7.976986 9.435075 7.705155 6.302077 31 C 8.918547 9.301077 10.737505 9.016304 7.717572 32 H 1.092618 2.820455 2.629918 2.150229 2.108304 33 H 2.801477 1.090914 3.464446 4.148508 2.583269 34 H 2.761980 1.088466 2.830900 4.234243 3.117342 35 H 2.165059 4.180550 3.548277 1.089608 2.745076 36 H 2.173335 4.243958 2.709035 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778457 3.760827 39 H 3.764698 3.876368 2.128195 3.649038 4.958604 40 H 5.137196 5.075627 3.422139 5.619737 6.451420 41 H 5.626341 5.709203 3.420811 5.397534 7.033210 42 H 5.096076 2.872842 3.941510 6.406545 5.613173 43 H 4.950037 5.467473 7.200228 5.791718 3.496165 44 H 6.496048 4.465614 5.023393 7.292470 6.999137 45 H 6.352848 6.887120 8.609800 6.898028 4.855230 46 H 4.568574 5.174378 6.202547 4.638846 3.713048 47 H 8.297406 8.728776 10.425959 8.646597 6.869735 48 H 7.043969 7.472230 8.564514 6.993447 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633063 6.826976 0.000000 19 C 1.381734 2.781346 7.990104 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758074 4.310703 6.812308 4.515533 4.990878 22 C 6.652828 7.302862 1.365149 8.000026 8.562574 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907555 7.806808 1.474515 9.258156 9.173350 25 C 4.882513 4.336139 7.258645 5.549839 5.060479 26 C 9.118971 9.163335 2.508883 10.482212 10.525469 27 C 8.100505 7.582979 2.482649 9.404691 8.955339 28 C 10.311682 10.155810 3.777638 11.668604 11.532145 29 C 9.419451 8.749948 3.760813 10.707176 10.112920 30 C 10.450109 9.974543 4.269020 11.774566 11.348917 31 C 11.799236 11.195630 5.702845 13.109810 12.561114 32 H 2.730340 3.847400 4.308751 3.954219 4.807955 33 H 4.129571 4.489626 3.619962 5.458294 5.741313 34 H 2.886437 4.124120 4.769278 4.158716 5.113074 35 H 4.558232 3.852405 4.094875 5.580384 5.004141 36 H 3.371888 3.011341 5.346888 4.154556 3.853848 37 H 4.539826 4.635413 4.297718 5.500926 5.579135 38 H 4.019240 2.902833 4.940679 5.075033 4.221752 39 H 3.346577 1.082517 6.628936 3.863807 2.145902 40 H 2.150235 3.863638 8.634777 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696362 4.807708 7.076393 4.381797 5.368615 43 H 7.572335 8.342218 2.208862 8.907805 9.588272 44 H 5.767003 4.884360 7.970791 6.329744 5.514286 45 H 9.243723 9.554879 2.738304 10.607388 10.889561 46 H 7.335695 6.621407 2.669118 8.596829 7.983891 47 H 11.243930 11.186316 4.651801 12.608709 12.560758 48 H 9.755773 8.829169 4.627757 10.990589 10.160960 21 22 23 24 25 21 C 0.000000 22 C 6.877794 0.000000 23 C 5.057548 8.841449 0.000000 24 C 7.794974 2.536578 9.798869 0.000000 25 C 2.090439 7.684987 5.602171 7.940362 0.000000 26 C 8.856996 3.024693 11.097467 1.399334 9.079424 27 C 7.922946 3.767708 9.755942 1.398602 7.709010 28 C 9.882716 4.405924 12.201028 2.419729 9.891845 29 C 9.052216 4.948742 10.989682 2.419708 8.645938 30 C 9.974092 5.208877 12.155776 2.794668 9.697462 31 C 11.198741 6.619080 13.430809 4.228510 10.770666 32 H 4.946470 4.216075 4.823769 5.691125 6.037477 33 H 3.196440 3.838670 6.118600 4.634776 3.873735 34 H 2.646111 4.602978 5.098843 6.028138 4.138328 35 H 6.405433 4.860641 5.737942 4.898920 6.527630 36 H 6.158858 5.777567 4.330553 6.398315 6.582418 37 H 7.007854 4.626086 5.936658 5.362715 7.594299 38 H 3.697733 5.684341 5.121585 5.621489 3.161267 39 H 4.699150 7.294512 3.367809 7.439052 4.285019 40 H 5.021377 8.493841 2.159851 9.967299 6.293850 41 H 5.777346 9.439225 2.140006 9.853112 5.529346 42 H 1.080589 6.935178 5.160581 8.175334 3.149344 43 H 7.616467 1.079278 9.812370 2.940955 8.493878 44 H 3.134861 8.510261 6.188782 8.512333 1.080665 45 H 9.031822 2.728234 11.339625 2.159880 9.482169 46 H 7.297831 4.030397 8.850728 2.142379 6.971339 47 H 10.747632 5.066259 13.191201 3.402145 10.818977 48 H 9.357962 5.889138 11.141985 3.402306 8.719126 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806907 6.140779 8.073325 7.518205 8.387591 33 H 5.729837 4.912699 6.821085 6.148449 7.004319 34 H 7.064837 6.465923 8.276931 7.770615 8.591763 35 H 6.222877 4.700724 7.165010 5.885033 7.023172 36 H 7.680237 6.374541 8.740142 7.612948 8.713953 37 H 6.504168 5.571610 7.605260 6.821141 7.746589 38 H 6.953974 5.251544 7.800874 6.323500 7.529372 39 H 8.825427 7.036156 9.710166 8.110587 9.395177 40 H 11.131890 10.222932 12.367283 11.552777 12.563538 41 H 11.230161 9.506859 12.165141 10.587598 11.875881 42 H 9.166795 8.467321 10.273062 9.652296 10.497052 43 H 2.914283 4.308202 4.247703 5.307135 5.285077 44 H 9.651548 8.130535 10.352798 8.945675 10.031790 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323074 3.266360 0.000000 34 H 9.955449 2.609238 1.777474 0.000000 35 H 8.269953 3.056907 4.252502 4.737692 0.000000 36 H 9.998104 2.499118 4.718430 4.534225 1.773728 37 H 9.061780 2.475841 4.855543 4.874939 1.772307 38 H 8.696793 4.038325 2.602120 3.469907 3.476142 39 H 10.547036 4.309733 4.531628 4.586278 3.548043 40 H 13.925699 4.478117 6.132917 4.635864 6.449544 41 H 13.025605 5.787439 6.596933 6.114250 5.568001 42 H 11.768253 4.909004 3.577179 2.545420 6.839459 43 H 6.624430 5.149969 4.681315 5.387641 5.914993 44 H 11.007291 6.968967 4.770271 5.190431 7.125859 45 H 4.580118 6.836566 5.939350 7.089085 6.680830 46 H 4.595369 5.573766 4.417266 5.955228 3.853139 47 H 2.673005 8.950174 7.712401 9.118743 8.180615 48 H 2.673250 8.046653 6.631928 8.289568 6.106250 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979973 4.813311 0.000000 39 H 3.160109 4.704810 2.417813 0.000000 40 H 4.958585 6.145958 6.051970 4.946065 0.000000 41 H 4.520979 6.285805 4.772439 2.497970 4.292602 42 H 6.427910 7.183836 4.527286 5.369710 4.667904 43 H 6.811899 5.585120 6.679979 8.355049 9.333332 44 H 7.265421 8.341871 3.684972 4.668809 7.108447 45 H 7.984136 6.705888 7.484058 9.328868 11.167663 46 H 5.550937 4.969997 4.332605 6.017802 9.468340 47 H 9.722239 8.513553 8.833306 10.767382 13.269058 48 H 7.862451 7.240280 6.401370 8.083119 11.894716 41 42 43 44 45 41 H 0.000000 42 H 6.243815 0.000000 43 H 10.483841 7.600764 0.000000 44 H 5.794002 4.164927 9.321545 0.000000 45 H 11.664738 9.218042 2.254593 10.136863 0.000000 46 H 8.489377 7.909507 4.778126 7.366695 4.288358 47 H 13.215240 11.089539 4.697715 11.287672 2.452658 48 H 10.532402 10.049669 6.327495 8.898097 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747196 0.0627364 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4848156547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2628. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2628. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3159 599. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000552 -0.000002745 -0.000001973 2 9 0.000000377 -0.000002018 -0.000000405 3 9 -0.000000225 0.000001182 0.000000331 4 8 -0.000000278 0.000001307 0.000000521 5 7 0.000000081 -0.000000935 0.000002758 6 7 0.000000042 -0.000000261 -0.000001264 7 7 -0.000000204 0.000000350 0.000003321 8 7 0.000000061 -0.000000899 0.000004711 9 7 -0.000000308 0.000002103 -0.000000591 10 6 0.000000022 0.000000111 0.000000200 11 6 0.000000198 -0.000000368 -0.000001344 12 6 0.000000162 -0.000001114 0.000001205 13 6 -0.000000076 0.000000381 0.000000142 14 6 -0.000000079 0.000000936 -0.000002452 15 6 0.000000271 -0.000000893 -0.000001464 16 6 0.000000126 -0.000000707 0.000000080 17 6 -0.000000383 0.000001724 0.000000454 18 6 0.000000156 -0.000001070 -0.000001544 19 6 0.000000097 -0.000000450 0.000000010 20 6 -0.000000368 0.000002018 0.000000568 21 6 0.000000154 -0.000001572 0.000003510 22 6 0.000000523 -0.000002416 -0.000001784 23 6 -0.000000201 0.000000940 0.000000183 24 6 0.000000126 -0.000000389 -0.000001307 25 6 -0.000000315 0.000000338 0.000004688 26 6 0.000000385 -0.000001140 -0.000001579 27 6 -0.000000119 0.000001051 -0.000000879 28 6 0.000000142 -0.000000501 -0.000001485 29 6 -0.000000220 0.000001657 -0.000000555 30 6 -0.000000114 0.000000900 -0.000000940 31 6 -0.000000452 0.000001484 -0.000000619 32 1 0.000000287 -0.000001180 -0.000001751 33 1 0.000000181 -0.000001264 0.000001259 34 1 0.000000365 -0.000002150 0.000000894 35 1 -0.000000249 0.000001783 -0.000002146 36 1 -0.000000175 0.000001363 -0.000002433 37 1 0.000000015 0.000000614 -0.000003552 38 1 -0.000000316 0.000001382 0.000001602 39 1 -0.000000503 0.000002562 0.000000725 40 1 0.000000239 -0.000001302 -0.000000235 41 1 -0.000000598 0.000003069 0.000000808 42 1 0.000000365 -0.000002611 0.000003262 43 1 0.000000712 -0.000003302 -0.000001962 44 1 -0.000000398 0.000001066 0.000005446 45 1 0.000000483 -0.000002256 -0.000001985 46 1 -0.000000280 0.000001599 -0.000000565 47 1 0.000000248 -0.000001119 -0.000001652 48 1 -0.000000510 0.000002746 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005446 RMS 0.000001479 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 0.000000030 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -3.09D-11 DEPred=-1.18D-11 R= 2.63D+00 Trust test= 2.63D+00 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.68202735D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 0.00000 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D103 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00514 D104 -3.12904 0.00000 0.00000 0.00001 0.00001 -3.12904 D105 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D108 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13150 0.00000 0.00000 -0.00000 -0.00000 3.13150 D112 -0.00646 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.186647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743815 2.565071 2 9 0 -3.543921 -1.092389 1.743309 3 9 0 -7.012259 -1.094054 -1.394665 4 8 0 -0.864934 0.257833 -1.278699 5 7 0 -2.114346 2.041052 0.697275 6 7 0 1.541055 -1.028287 0.241962 7 7 0 -1.823947 2.732780 -0.429211 8 7 0 -3.466226 3.759427 0.714480 9 7 0 8.629811 0.991781 -1.645818 10 6 0 -1.554005 -0.222502 -0.148052 11 6 0 -0.891253 -1.574426 0.258633 12 6 0 -1.417111 0.803482 1.000078 13 6 0 -3.033842 -0.459027 -0.479764 14 6 0 -0.807063 -2.534091 -0.932202 15 6 0 0.474439 -1.399995 0.874073 16 6 0 -3.958616 -0.880209 0.471243 17 6 0 -3.520146 -0.263896 -1.771323 18 6 0 2.646800 -0.984809 1.067096 19 6 0 -5.295199 -1.101247 0.199442 20 6 0 -4.854827 -0.472610 -2.096985 21 6 0 -3.095991 2.667829 1.360341 22 6 0 2.403129 -1.339557 2.362632 23 6 0 -5.719285 -0.887646 -1.100520 24 6 0 3.942757 -0.568975 0.499845 25 6 0 -2.662306 3.750478 -0.374514 26 6 0 5.123743 -0.629130 1.248035 27 6 0 4.000764 -0.101216 -0.816941 28 6 0 6.329858 -0.228349 0.701857 29 6 0 5.202474 0.301206 -1.373890 30 6 0 6.374307 0.240229 -0.615018 31 6 0 7.622249 0.655943 -1.185742 32 1 0 -1.536907 -2.014341 1.022453 33 1 0 -0.359608 1.030088 1.143013 34 1 0 -1.830306 0.414700 1.928989 35 1 0 -0.148685 -2.126434 -1.698753 36 1 0 -1.794587 -2.698521 -1.367338 37 1 0 -0.410366 -3.498502 -0.607869 38 1 0 -1.055015 1.212116 -1.357848 39 1 0 -2.820804 0.053031 -2.534422 40 1 0 -5.976135 -1.427363 0.974976 41 1 0 -5.224458 -0.319188 -3.103425 42 1 0 -3.498473 2.302296 2.294185 43 1 0 3.089274 -1.380393 3.194724 44 1 0 -2.688799 4.508217 -1.144559 45 1 0 5.108281 -0.998622 2.266773 46 1 0 3.087373 -0.056758 -1.396399 47 1 0 7.239442 -0.279324 1.288867 48 1 0 5.237961 0.664007 -2.394613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417495 0.000000 3 F 8.735703 4.677205 0.000000 4 O 4.623902 4.258239 6.295287 0.000000 5 N 5.099306 3.599489 6.180182 2.940301 0.000000 6 N 2.557119 5.302371 8.708734 3.123348 4.794800 7 N 5.967994 4.723353 6.518845 2.786880 1.353436 8 N 7.173855 4.960307 6.370174 4.795899 2.186479 9 N 9.346068 12.807408 15.782526 9.530144 11.046626 10 C 3.869296 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077867 6.358526 2.391914 3.841879 12 C 3.690883 2.944493 6.375038 2.407375 1.452379 13 C 5.021828 2.367146 4.131356 2.419989 2.912265 14 C 3.907878 4.089897 6.386864 2.813938 5.029524 15 C 1.747038 4.122791 7.828883 3.029313 4.309741 16 C 5.222606 1.354674 3.584979 3.732064 3.462107 17 C 6.261437 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228473 9.968431 4.402181 5.653416 19 C 6.520808 2.334647 2.342973 4.864077 4.498856 20 C 7.398284 4.104931 2.352436 4.137920 4.651518 21 C 5.973683 3.806119 6.089251 4.213102 1.340199 22 C 1.716439 5.984318 10.140368 5.146958 5.882984 23 C 7.482403 3.586292 1.341978 4.990851 4.980454 24 C 3.982000 7.607267 11.130015 5.192372 6.598463 25 C 7.103088 5.358711 6.590318 4.030715 2.090725 26 C 4.704288 8.694154 12.429101 6.560133 7.734542 27 C 4.972035 8.028672 11.072766 4.900730 6.654076 28 C 6.077262 9.966078 13.533548 7.478236 8.743842 29 C 6.288566 9.389274 12.294180 6.068310 7.800810 30 C 6.761106 10.281480 13.475470 7.269621 8.776235 31 C 8.190989 11.675588 14.740249 8.497024 10.013269 32 H 2.769562 2.323303 6.055482 3.302971 4.109183 33 H 3.307875 3.873643 7.430312 2.591606 2.073604 34 H 3.421675 2.289601 6.338426 3.353478 2.059810 35 H 4.373715 4.944155 6.947440 2.524715 5.193525 36 H 4.778756 3.913560 5.458861 3.100345 5.179616 37 H 3.806136 4.597455 7.070036 3.842746 5.940842 38 H 5.232129 4.595929 6.388155 0.976243 2.456185 39 H 6.478031 4.487078 4.492565 2.333284 3.859427 40 H 6.916153 2.572588 2.607652 5.834665 5.198119 41 H 8.356036 5.187761 2.591623 4.761094 5.448747 42 H 5.871203 3.439392 6.122866 4.886805 2.129362 43 H 2.452216 6.796237 11.098894 6.191208 6.709784 44 H 8.040899 6.359071 7.080981 4.627120 3.131972 45 H 4.434232 8.668530 12.661861 7.058920 7.991826 46 H 4.900544 7.409748 10.152761 3.966555 5.986832 47 H 6.776525 10.823517 14.525017 8.518324 9.655438 48 H 7.110701 9.865535 12.416060 6.217360 8.093975 6 7 8 9 10 6 N 0.000000 7 N 5.091104 0.000000 8 N 6.943944 2.249248 0.000000 9 N 7.608866 10.667345 12.631112 0.000000 10 C 3.221925 2.980875 4.500702 10.364743 0.000000 11 C 2.492924 4.460388 5.940393 10.043058 1.559592 12 C 3.561021 2.435276 3.608054 10.391192 1.545828 13 C 4.666329 3.413801 4.405512 11.811237 1.534892 14 C 3.026510 5.387670 7.027879 10.099288 2.552696 15 C 1.294373 4.905197 6.494147 8.864567 2.558479 16 C 5.506440 4.292006 4.672027 12.901736 2.568707 17 C 5.500306 3.695730 4.729615 12.215316 2.549987 18 C 1.380366 6.003914 7.746045 6.860264 4.438971 19 C 6.836776 5.210044 5.218866 14.201819 3.858688 20 C 6.832772 4.716167 5.267133 13.571421 3.841396 21 C 6.034421 2.196545 1.321286 12.220497 3.606519 22 C 2.310260 6.499729 7.947665 7.763657 4.817702 23 C 7.384753 5.360205 5.474102 14.481925 4.324253 24 C 2.458788 6.709665 8.583366 5.385936 5.545648 25 C 6.394129 1.319677 1.353617 11.693525 4.130883 26 C 3.742614 7.898480 9.660833 4.826412 6.834232 27 C 2.833884 6.489154 8.544341 4.828018 5.596211 28 C 4.876888 8.748265 10.576663 3.505721 7.929545 29 C 4.217169 7.495035 9.563835 3.506776 6.886723 30 C 5.069898 8.570805 10.535104 2.591270 7.955521 31 C 6.469612 9.701351 11.670336 1.157428 9.276428 32 H 3.324954 4.972411 6.095369 10.932456 2.140340 33 H 2.943013 2.741411 4.157404 9.412157 2.159263 34 H 4.036627 3.306757 3.916435 11.069161 2.190084 35 H 2.797771 5.294355 7.174478 9.316011 2.829232 36 H 4.062762 5.511803 6.988093 11.061824 2.770416 37 H 3.260708 6.392105 7.985263 10.147156 3.500217 38 H 3.783963 1.940629 4.073976 9.691611 1.941836 39 H 5.282365 3.550591 4.970846 11.523344 2.715781 40 H 7.563381 6.043112 5.768041 15.035109 4.718910 41 H 7.580673 5.294280 5.856866 13.992284 4.713364 42 H 6.379754 3.225871 2.149358 12.819374 4.014982 43 H 3.352576 7.361443 8.691602 7.730175 5.837371 44 H 7.104012 2.100444 2.149676 11.862862 4.965932 45 H 4.101931 8.321507 9.928284 5.627722 7.128801 46 H 2.453405 5.730449 7.872023 5.646260 4.809183 47 H 5.841966 9.704101 11.456560 3.487293 8.910257 48 H 4.845874 7.616637 9.747357 3.488950 7.208588 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525872 2.529363 0.000000 14 C 1.531710 3.904518 3.077196 0.000000 15 C 1.508080 2.906742 3.876380 2.488182 0.000000 16 C 3.152119 3.094144 1.391767 3.825869 4.481565 17 C 3.570614 3.639054 1.393805 3.635757 4.923977 18 C 3.676831 4.440479 5.910915 4.280962 2.220089 19 C 4.429689 4.394152 2.446938 4.845310 5.816623 20 C 4.740554 4.799802 2.435483 4.689437 6.171572 21 C 4.906256 2.534603 3.628647 6.128207 5.434300 22 C 3.915984 4.587309 6.197999 4.752701 2.437069 23 C 5.062495 5.077512 2.789383 5.183536 6.521022 24 C 4.943356 5.555363 7.045896 5.336031 3.586066 25 C 5.647309 3.482068 4.227180 6.576378 6.158369 26 C 6.168686 6.700495 8.340288 6.599755 4.727591 27 C 5.221019 5.785621 7.051765 5.389560 4.120840 28 C 7.358860 7.821071 9.440779 7.676082 5.973973 29 C 6.581537 7.050313 8.319514 6.659469 5.504701 30 C 7.539536 7.976966 9.435068 7.705162 6.302077 31 C 8.918547 9.301054 10.737497 9.016313 7.717572 32 H 1.092618 2.820457 2.629918 2.150230 2.108304 33 H 2.801475 1.090914 3.464447 4.148506 2.583267 34 H 2.761979 1.088466 2.830899 4.234243 3.117341 35 H 2.165059 4.180550 3.548282 1.089608 2.745073 36 H 2.173335 4.243957 2.709035 1.091597 3.443627 37 H 2.164289 4.701712 4.017143 1.092084 2.717124 38 H 3.225623 2.420312 2.734868 3.778455 3.760827 39 H 3.764697 3.876367 2.128194 3.649036 4.958604 40 H 5.137198 5.075628 3.422139 5.619741 6.451421 41 H 5.626341 5.709204 3.420811 5.397535 7.033210 42 H 5.096081 2.872843 3.941520 6.406552 5.613173 43 H 4.950038 5.467476 7.200231 5.791716 3.496165 44 H 6.496049 4.465614 5.023397 7.292470 6.999136 45 H 6.352841 6.887151 8.609808 6.898000 4.855225 46 H 4.568580 5.174311 6.202525 4.638889 3.713052 47 H 8.297402 8.728791 10.425963 8.646581 6.869733 48 H 7.043973 7.472173 8.564495 6.993482 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633062 6.826974 0.000000 19 C 1.381734 2.781346 7.990103 0.000000 20 C 2.750478 1.389601 8.157707 2.421299 0.000000 21 C 3.758083 4.310712 6.812298 4.515544 4.990888 22 C 6.652830 7.302863 1.365150 8.000027 8.562576 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907552 7.806805 1.474515 9.258153 9.173347 25 C 4.882518 4.336146 7.258636 5.549846 5.060487 26 C 9.118974 9.163337 2.508882 10.482214 10.525470 27 C 8.100492 7.582967 2.482650 9.404681 8.955330 28 C 10.311683 10.155810 3.777638 11.668605 11.532145 29 C 9.419438 8.749937 3.760813 10.707165 10.112911 30 C 10.450102 9.974536 4.269020 11.774560 11.348912 31 C 11.799229 11.195623 5.702844 13.109802 12.561108 32 H 2.730341 3.847399 4.308751 3.954219 4.807954 33 H 4.129572 4.489626 3.619954 5.458294 5.741314 34 H 2.886436 4.124119 4.769274 4.158715 5.113073 35 H 4.558238 3.852410 4.094871 5.580391 5.004148 36 H 3.371893 3.011338 5.346887 4.154560 3.853847 37 H 4.539826 4.635411 4.297723 5.500925 5.579133 38 H 4.019240 2.902833 4.940675 5.075033 4.221753 39 H 3.346577 1.082517 6.628933 3.863807 2.145903 40 H 2.150235 3.863638 8.634776 1.082349 3.406734 41 H 3.833452 2.163846 8.932693 3.394930 1.083091 42 H 3.696375 4.807719 7.076383 4.381812 5.368629 43 H 7.572337 8.342219 2.208862 8.907807 9.588274 44 H 5.767008 4.884366 7.970782 6.329750 5.514293 45 H 9.243731 9.554883 2.738303 10.607393 10.889564 46 H 7.335675 6.621389 2.669118 8.596813 7.983878 47 H 11.243935 11.186319 4.651801 12.608713 12.560761 48 H 9.755755 8.829152 4.627757 10.990573 10.160947 21 22 23 24 25 21 C 0.000000 22 C 6.877793 0.000000 23 C 5.057560 8.841451 0.000000 24 C 7.794955 2.536577 9.798866 0.000000 25 C 2.090439 7.684989 5.602178 7.940342 0.000000 26 C 8.857007 3.024694 11.097468 1.399334 9.079438 27 C 7.922884 3.767706 9.755933 1.398602 7.708942 28 C 9.882716 4.405923 12.201028 2.419729 9.891848 29 C 9.052151 4.948740 10.989673 2.419707 8.645865 30 C 9.974057 5.208875 12.155771 2.794667 9.697425 31 C 11.198700 6.619078 13.430803 4.228509 10.770623 32 H 4.946476 4.216075 4.823769 5.691126 6.037481 33 H 3.196438 3.838672 6.118601 4.634762 3.873736 34 H 2.646112 4.602981 5.098842 6.028128 4.138329 35 H 6.405437 4.860635 5.737949 4.898919 6.527633 36 H 6.158863 5.777567 4.330556 6.398316 6.582418 37 H 7.007857 4.626086 5.936657 5.362726 7.594300 38 H 3.697734 5.684343 5.121585 5.621480 3.161268 39 H 4.699157 7.294513 3.367809 7.439048 4.285025 40 H 5.021388 8.493843 2.159851 9.967297 6.293857 41 H 5.777356 9.439227 2.140006 9.853110 5.529354 42 H 1.080589 6.935177 5.160597 8.175314 3.149344 43 H 7.616466 1.079278 9.812372 2.940953 8.493879 44 H 3.134861 8.510262 6.188790 8.512313 1.080665 45 H 9.031863 2.728236 11.339628 2.159879 9.482214 46 H 7.297738 4.030394 8.850715 2.142379 6.971234 47 H 10.747650 5.066260 13.191203 3.402145 10.819000 48 H 9.357870 5.889135 11.141972 3.402306 8.719020 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420775 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140782 8.073323 7.518209 8.387591 33 H 5.729850 4.912648 6.821088 6.148400 7.004296 34 H 7.064848 6.465886 8.276935 7.770578 8.591745 35 H 6.222859 4.700747 7.164997 5.885055 7.023175 36 H 7.680224 6.374560 8.740133 7.612967 8.713958 37 H 6.504155 5.571654 7.605255 6.821183 7.746608 38 H 6.953982 5.251506 7.800877 6.323463 7.529355 39 H 8.825427 7.036144 9.710165 8.110574 9.395170 40 H 11.131893 10.222923 12.367284 11.552767 12.563533 41 H 11.230161 9.506851 12.165140 10.587591 11.875876 42 H 9.166804 8.467262 10.273061 9.652234 10.497017 43 H 2.914285 4.308197 4.247703 5.307129 5.285073 44 H 9.651562 8.130464 10.352800 8.945597 10.031750 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867057 2.145989 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323048 3.266360 0.000000 34 H 9.955428 2.609239 1.777474 0.000000 35 H 8.269959 3.056907 4.252499 4.737692 0.000000 36 H 9.998110 2.499120 4.718427 4.534225 1.773728 37 H 9.061802 2.475839 4.855542 4.874939 1.772307 38 H 8.696773 4.038325 2.602121 3.469906 3.476142 39 H 10.547028 4.309731 4.531629 4.586277 3.548046 40 H 13.925693 4.478119 6.132917 4.635864 6.449551 41 H 13.025600 5.787438 6.596934 6.114249 5.568008 42 H 11.768213 4.909012 3.577176 2.545421 6.839465 43 H 6.624425 5.149971 4.681317 5.387645 5.914987 44 H 11.007244 6.968970 4.770272 5.190432 7.125861 45 H 4.580118 6.836559 5.939387 7.089116 6.680797 46 H 4.595369 5.573773 4.417186 5.955170 3.853187 47 H 2.673004 8.950171 7.712419 9.118759 8.180593 48 H 2.673250 8.046658 6.631862 8.289517 6.106287 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979966 4.813310 0.000000 39 H 3.160102 4.704807 2.417812 0.000000 40 H 4.958591 6.145958 6.051970 4.946065 0.000000 41 H 4.520977 6.285803 4.772439 2.497971 4.292602 42 H 6.427920 7.183842 4.527287 5.369719 4.667920 43 H 6.811899 5.585121 6.679981 8.355049 9.333334 44 H 7.265419 8.341872 3.684973 4.668814 7.108454 45 H 7.984110 6.705850 7.484081 9.328872 11.167669 46 H 5.550972 4.970067 4.332541 6.017783 9.468325 47 H 9.722223 8.513535 8.833318 10.767384 13.269062 48 H 7.862482 7.240340 6.401316 8.083102 11.894701 41 42 43 44 45 41 H 0.000000 42 H 6.243828 0.000000 43 H 10.483843 7.600762 0.000000 44 H 5.794010 4.164927 9.321546 0.000000 45 H 11.664739 9.218082 2.254602 10.136908 0.000000 46 H 8.489366 7.909420 4.778119 7.366585 4.288357 47 H 13.215242 11.089556 4.697717 11.287696 2.452660 48 H 10.532392 10.049582 6.327489 8.897983 4.950725 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747190 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4850631716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 397. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2538 1001. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 397. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2624 189. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000798 -0.000002750 -0.000001635 2 9 0.000000485 -0.000002049 -0.000000235 3 9 -0.000000345 0.000001184 0.000000243 4 8 -0.000000309 0.000001427 0.000000632 5 7 -0.000000188 -0.000000361 0.000002387 6 7 0.000000125 -0.000000379 -0.000001475 7 7 -0.000000026 0.000000439 0.000003430 8 7 -0.000000226 -0.000001056 0.000005249 9 7 -0.000000371 0.000002054 -0.000000501 10 6 -0.000000161 -0.000000051 0.000000011 11 6 -0.000000047 -0.000000277 -0.000001625 12 6 0.000000188 -0.000001390 0.000001192 13 6 -0.000000070 0.000000286 0.000000662 14 6 -0.000000165 0.000001044 -0.000002316 15 6 0.000000082 -0.000000748 -0.000001675 16 6 0.000000326 -0.000000526 -0.000000642 17 6 -0.000000189 0.000001721 0.000000642 18 6 0.000000655 -0.000000816 -0.000001097 19 6 -0.000000144 -0.000000442 -0.000000298 20 6 -0.000000417 0.000002028 0.000000433 21 6 0.000000026 -0.000001402 0.000003644 22 6 0.000000388 -0.000002532 -0.000002035 23 6 -0.000000046 0.000000815 0.000000832 24 6 0.000000061 -0.000000453 -0.000001259 25 6 0.000000178 -0.000000277 0.000004370 26 6 -0.000000058 -0.000001160 -0.000001673 27 6 -0.000000194 0.000000857 -0.000000475 28 6 0.000000200 -0.000000392 -0.000001618 29 6 -0.000000168 0.000001667 -0.000000729 30 6 -0.000000037 0.000000855 -0.000000747 31 6 -0.000000246 0.000001587 -0.000000858 32 1 0.000000233 -0.000001240 -0.000001681 33 1 0.000000240 -0.000001231 0.000001257 34 1 0.000000373 -0.000002112 0.000000958 35 1 -0.000000251 0.000001750 -0.000002142 36 1 -0.000000151 0.000001341 -0.000002424 37 1 0.000000080 0.000000559 -0.000003580 38 1 -0.000000301 0.000001403 0.000001524 39 1 -0.000000551 0.000002590 0.000000640 40 1 0.000000312 -0.000001279 -0.000000253 41 1 -0.000000580 0.000003094 0.000000760 42 1 0.000000399 -0.000002619 0.000003171 43 1 0.000000595 -0.000003323 -0.000002043 44 1 -0.000000462 0.000001148 0.000005440 45 1 0.000000509 -0.000002173 -0.000001961 46 1 -0.000000321 0.000001564 -0.000000659 47 1 0.000000257 -0.000001064 -0.000001610 48 1 -0.000000486 0.000002692 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005440 RMS 0.000001485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000104 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 7.73D-12 DEPred=-1.19D-11 R=-6.51D-01 Trust test=-6.51D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.70643257D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25494 0.74506 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 -0.00000 0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 -0.00000 0.00000 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-3.13914 D78 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D79 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D81 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D83 3.13258 0.00000 0.00000 0.00000 0.00000 3.13258 D84 -0.00782 0.00000 0.00000 0.00000 0.00000 -0.00782 D85 0.00188 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D86 -3.13369 -0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D87 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D88 0.00275 -0.00000 -0.00000 -0.00000 -0.00000 0.00275 D89 -3.03096 -0.00000 -0.00004 -0.00000 -0.00004 -3.03099 D90 0.11135 -0.00000 -0.00004 -0.00000 -0.00004 0.11131 D91 0.11599 -0.00000 -0.00004 -0.00000 -0.00004 0.11595 D92 -3.02490 -0.00000 -0.00004 -0.00000 -0.00004 -3.02494 D93 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D94 0.00160 0.00000 -0.00000 0.00000 -0.00000 0.00160 D95 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D96 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D97 3.14100 -0.00000 -0.00000 -0.00000 -0.00000 3.14100 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D100 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D101 -3.13575 0.00000 -0.00000 0.00000 -0.00000 -3.13575 D102 0.01326 -0.00000 -0.00000 0.00000 -0.00000 0.01326 D103 0.00514 0.00000 -0.00000 0.00000 -0.00000 0.00513 D104 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D105 3.13683 0.00000 0.00000 -0.00000 0.00000 3.13684 D106 -0.00300 -0.00000 0.00000 -0.00000 0.00000 -0.00300 D107 -0.00407 0.00000 0.00000 -0.00000 0.00000 -0.00406 D108 3.13929 -0.00000 0.00000 -0.00000 0.00000 3.13929 D109 -0.00278 -0.00000 0.00000 -0.00000 0.00000 -0.00278 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D112 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00646 D113 0.00066 -0.00000 -0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 -0.00000 0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 -0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.545923D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743810 2.565066 2 9 0 -3.543919 -1.092399 1.743303 3 9 0 -7.012257 -1.094053 -1.394669 4 8 0 -0.864936 0.257846 -1.278696 5 7 0 -2.114353 2.041051 0.697287 6 7 0 1.541058 -1.028286 0.241958 7 7 0 -1.823954 2.732787 -0.429194 8 7 0 -3.466243 3.759419 0.714499 9 7 0 8.629822 0.991756 -1.645823 10 6 0 -1.554006 -0.222497 -0.148051 11 6 0 -0.891251 -1.574421 0.258626 12 6 0 -1.417115 0.803482 1.000083 13 6 0 -3.033841 -0.459023 -0.479765 14 6 0 -0.807059 -2.534081 -0.932213 15 6 0 0.474440 -1.399991 0.874067 16 6 0 -3.958614 -0.880212 0.471239 17 6 0 -3.520147 -0.263885 -1.771323 18 6 0 2.646802 -0.984806 1.067094 19 6 0 -5.295198 -1.101252 0.199437 20 6 0 -4.854827 -0.472601 -2.096986 21 6 0 -3.096003 2.667819 1.360354 22 6 0 2.403128 -1.339553 2.362629 23 6 0 -5.719284 -0.887644 -1.100523 24 6 0 3.942760 -0.568976 0.499843 25 6 0 -2.662319 3.750480 -0.374494 26 6 0 5.123739 -0.629089 1.248049 27 6 0 4.000776 -0.101263 -0.816958 28 6 0 6.329855 -0.228314 0.701870 29 6 0 5.202488 0.301153 -1.373908 30 6 0 6.374313 0.240216 -0.615022 31 6 0 7.622258 0.655923 -1.185747 32 1 0 -1.536904 -2.014341 1.022444 33 1 0 -0.359612 1.030090 1.143019 34 1 0 -1.830308 0.414694 1.928993 35 1 0 -0.148686 -2.126417 -1.698764 36 1 0 -1.794584 -2.698513 -1.367347 37 1 0 -0.410357 -3.498491 -0.607886 38 1 0 -1.055019 1.212129 -1.357840 39 1 0 -2.820806 0.053048 -2.534421 40 1 0 -5.976132 -1.427374 0.974971 41 1 0 -5.224458 -0.319173 -3.103425 42 1 0 -3.498486 2.302278 2.294195 43 1 0 3.089271 -1.380392 3.194723 44 1 0 -2.688815 4.508222 -1.144534 45 1 0 5.108270 -0.998542 2.266802 46 1 0 3.087392 -0.056835 -1.396428 47 1 0 7.239433 -0.279257 1.288892 48 1 0 5.237982 0.663918 -2.394644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417489 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623899 4.258238 6.295288 0.000000 5 N 5.099298 3.599488 6.180180 2.940301 0.000000 6 N 2.557119 5.302372 8.708736 3.123352 4.794808 7 N 5.967987 4.723353 6.518845 2.786880 1.353436 8 N 7.173848 4.960303 6.370165 4.795898 2.186479 9 N 9.346070 12.807413 15.782532 9.530153 11.046650 10 C 3.869292 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690876 2.944492 6.375037 2.407375 1.452379 13 C 5.021824 2.367145 4.131357 2.419989 2.912264 14 C 3.907881 4.089894 6.386864 2.813940 5.029524 15 C 1.747038 4.122790 7.828882 3.029313 4.309741 16 C 5.222601 1.354674 3.584979 3.732063 3.462106 17 C 6.261435 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228472 9.968433 4.402183 5.653421 19 C 6.520804 2.334647 2.342973 4.864077 4.498855 20 C 7.398281 4.104930 2.352436 4.137920 4.651516 21 C 5.973675 3.806116 6.089244 4.213100 1.340199 22 C 1.716439 5.984314 10.140367 5.146957 5.882982 23 C 7.482400 3.586292 1.341979 4.990851 4.980452 24 C 3.982001 7.607268 11.130018 5.192377 6.598473 25 C 7.103080 5.358708 6.590312 4.030714 2.090724 26 C 4.704288 8.694149 12.429101 6.560131 7.734530 27 C 4.972036 8.028681 11.072773 4.900746 6.654115 28 C 6.077263 9.966075 13.533549 7.478236 8.743837 29 C 6.288567 9.389283 12.294187 6.068325 7.800850 30 C 6.761108 10.281483 13.475474 7.269629 8.776253 31 C 8.190991 11.675593 14.740254 8.497032 10.013290 32 H 2.769561 2.323301 6.055482 3.302971 4.109182 33 H 3.307869 3.873643 7.430312 2.591605 2.073604 34 H 3.421667 2.289601 6.338427 3.353478 2.059810 35 H 4.373720 4.944151 6.947436 2.524715 5.193524 36 H 4.778757 3.913557 5.458860 3.100350 5.179617 37 H 3.806140 4.597454 7.070038 3.842746 5.940842 38 H 5.232125 4.595929 6.388155 0.976243 2.456185 39 H 6.478030 4.487078 4.492565 2.333285 3.859426 40 H 6.916148 2.572587 2.607652 5.834664 5.198117 41 H 8.356034 5.187761 2.591623 4.761095 5.448745 42 H 5.871194 3.439386 6.122857 4.886803 2.129362 43 H 2.452215 6.796232 11.098891 6.191208 6.709781 44 H 8.040892 6.359069 7.080976 4.627119 3.131971 45 H 4.434233 8.668520 12.661859 7.058913 7.991795 46 H 4.900545 7.409764 10.152770 3.966583 5.986896 47 H 6.776525 10.823510 14.525015 8.518320 9.655420 48 H 7.110702 9.865549 12.416070 6.217382 8.094033 6 7 8 9 10 6 N 0.000000 7 N 5.091112 0.000000 8 N 6.943952 2.249249 0.000000 9 N 7.608866 10.667371 12.631146 0.000000 10 C 3.221929 2.980875 4.500700 10.364752 0.000000 11 C 2.492925 4.460389 5.940391 10.043058 1.559592 12 C 3.561027 2.435276 3.608053 10.391208 1.545828 13 C 4.666332 3.413801 4.405507 11.811244 1.534891 14 C 3.026509 5.387671 7.027877 10.099282 2.552696 15 C 1.294373 4.905197 6.494148 8.864567 2.558478 16 C 5.506441 4.292006 4.672021 12.901742 2.568706 17 C 5.500309 3.695730 4.729608 12.215323 2.549987 18 C 1.380366 6.003918 7.746051 6.860265 4.438973 19 C 6.836778 5.210044 5.218859 14.201825 3.858688 20 C 6.832774 4.716167 5.267125 13.571427 3.841395 21 C 6.034429 2.196545 1.321286 12.220526 3.606517 22 C 2.310259 6.499727 7.947663 7.763659 4.817700 23 C 7.384755 5.360205 5.474094 14.481931 4.324253 24 C 2.458789 6.709675 8.583380 5.385937 5.545652 25 C 6.394137 1.319677 1.353617 11.693557 4.130881 26 C 3.742616 7.898468 9.660821 4.826412 6.834229 27 C 2.833882 6.489198 8.544390 4.828019 5.596226 28 C 4.876889 8.748259 10.576659 3.505721 7.929544 29 C 4.217167 7.495080 9.563888 3.506777 6.886737 30 C 5.069898 8.570825 10.535130 2.591270 7.955527 31 C 6.469612 9.701374 11.670367 1.157428 9.276435 32 H 3.324954 4.972411 6.095365 10.932455 2.140340 33 H 2.943021 2.741410 4.157405 9.412175 2.159263 34 H 4.036631 3.306757 3.916435 11.069174 2.190085 35 H 2.797772 5.294355 7.174475 9.316008 2.829231 36 H 4.062762 5.511807 6.988091 11.061820 2.770418 37 H 3.260701 6.392105 7.985261 10.147140 3.500217 38 H 3.783970 1.940630 4.073976 9.691627 1.941837 39 H 5.282369 3.550591 4.970841 11.523353 2.715781 40 H 7.563381 6.043112 5.768034 15.035113 4.718909 41 H 7.580675 5.294279 5.856857 13.992291 4.713363 42 H 6.379760 3.225871 2.149358 12.819401 4.014980 43 H 3.352576 7.361440 8.691601 7.730179 5.837370 44 H 7.104020 2.100444 2.149675 11.862898 4.965931 45 H 4.101936 8.321474 9.928248 5.627721 7.128792 46 H 2.453400 5.730520 7.872099 5.646261 4.809206 47 H 5.841968 9.704083 11.456541 3.487292 8.910252 48 H 4.845871 7.616703 9.747432 3.488952 7.208607 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077195 0.000000 15 C 1.508080 2.906742 3.876380 2.488182 0.000000 16 C 3.152118 3.094143 1.391766 3.825867 4.481564 17 C 3.570614 3.639053 1.393805 3.635758 4.923977 18 C 3.676832 4.440482 5.910916 4.280963 2.220089 19 C 4.429688 4.394152 2.446938 4.845309 5.816622 20 C 4.740554 4.799801 2.435483 4.689437 6.171572 21 C 4.906254 2.534603 3.628642 6.128204 5.434300 22 C 3.915983 4.587306 6.197997 4.752703 2.437069 23 C 5.062494 5.077511 2.789383 5.183535 6.521022 24 C 4.943356 5.555370 7.045899 5.336029 3.586066 25 C 5.647308 3.482067 4.227177 6.576377 6.158369 26 C 6.168688 6.700486 8.340286 6.599765 4.727592 27 C 5.221017 5.785650 7.051776 5.389543 4.120838 28 C 7.358862 7.821066 9.440779 7.676089 5.973974 29 C 6.581535 7.050341 8.319524 6.659453 5.504700 30 C 7.539536 7.976978 9.435073 7.705157 6.302077 31 C 8.918547 9.301069 10.737503 9.016307 7.717572 32 H 1.092618 2.820456 2.629917 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148507 2.583268 34 H 2.761980 1.088466 2.830899 4.234243 3.117341 35 H 2.165059 4.180550 3.548279 1.089608 2.745076 36 H 2.173335 4.243958 2.709036 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778456 3.760828 39 H 3.764698 3.876367 2.128195 3.649038 4.958605 40 H 5.137196 5.075627 3.422139 5.619739 6.451419 41 H 5.626341 5.709203 3.420811 5.397535 7.033210 42 H 5.096078 2.872842 3.941514 6.406548 5.613172 43 H 4.950037 5.467473 7.200228 5.791717 3.496165 44 H 6.496048 4.465614 5.023394 7.292470 6.999137 45 H 6.352847 6.887126 8.609802 6.898021 4.855229 46 H 4.568575 5.174359 6.202542 4.638857 3.713049 47 H 8.297405 8.728777 10.425959 8.646593 6.869735 48 H 7.043970 7.472213 8.564510 6.993456 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633062 6.826976 0.000000 19 C 1.381734 2.781346 7.990103 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758078 4.310706 6.812303 4.515538 4.990882 22 C 6.652827 7.302862 1.365150 8.000025 8.562575 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907554 7.806808 1.474515 9.258154 9.173350 25 C 4.882515 4.336142 7.258642 5.549842 5.060482 26 C 9.118971 9.163336 2.508883 10.482211 10.525470 27 C 8.100501 7.582977 2.482650 9.404689 8.955338 28 C 10.311681 10.155811 3.777638 11.668604 11.532146 29 C 9.419448 8.749947 3.760813 10.707173 10.112919 30 C 10.450106 9.974542 4.269020 11.774565 11.348917 31 C 11.799234 11.195630 5.702845 13.109807 12.561113 32 H 2.730340 3.847399 4.308751 3.954218 4.807954 33 H 4.129571 4.489626 3.619958 5.458294 5.741313 34 H 2.886437 4.124120 4.769275 4.158716 5.113074 35 H 4.558234 3.852407 4.094875 5.580387 5.004144 36 H 3.371891 3.011341 5.346888 4.154558 3.853848 37 H 4.539827 4.635413 4.297719 5.500927 5.579135 38 H 4.019240 2.902833 4.940679 5.075033 4.221752 39 H 3.346577 1.082517 6.628936 3.863807 2.145902 40 H 2.150235 3.863638 8.634776 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696368 4.807713 7.076388 4.381804 5.368621 43 H 7.572334 8.342218 2.208862 8.907804 9.588272 44 H 5.767005 4.884362 7.970788 6.329747 5.514288 45 H 9.243724 9.554880 2.738304 10.607388 10.889562 46 H 7.335690 6.621404 2.669118 8.596825 7.983890 47 H 11.243930 11.186318 4.651801 12.608709 12.560760 48 H 9.755768 8.829166 4.627757 10.990585 10.160959 21 22 23 24 25 21 C 0.000000 22 C 6.877792 0.000000 23 C 5.057553 8.841449 0.000000 24 C 7.794967 2.536578 9.798868 0.000000 25 C 2.090439 7.684987 5.602173 7.940355 0.000000 26 C 8.856995 3.024693 11.097467 1.399334 9.079425 27 C 7.922927 3.767708 9.755941 1.398602 7.708991 28 C 9.882712 4.405924 12.201029 2.419729 9.891843 29 C 9.052196 4.948742 10.989681 2.419708 8.645917 30 C 9.974079 5.208876 12.155776 2.794668 9.697450 31 C 11.198726 6.619079 13.430808 4.228510 10.770652 32 H 4.946473 4.216075 4.823768 5.691125 6.037479 33 H 3.196439 3.838670 6.118600 4.634770 3.873735 34 H 2.646111 4.602977 5.098842 6.028133 4.138328 35 H 6.405434 4.860640 5.737945 4.898921 6.527631 36 H 6.158861 5.777567 4.330555 6.398316 6.582418 37 H 7.007856 4.626086 5.936659 5.362718 7.594299 38 H 3.697733 5.684343 5.121585 5.621487 3.161267 39 H 4.699153 7.294513 3.367809 7.439053 4.285021 40 H 5.021382 8.493839 2.159851 9.967297 6.293853 41 H 5.777350 9.439226 2.140006 9.853113 5.529348 42 H 1.080589 6.935175 5.160588 8.175325 3.149344 43 H 7.616465 1.079278 9.812369 2.940954 8.493877 44 H 3.134861 8.510261 6.188785 8.512327 1.080665 45 H 9.031829 2.728235 11.339625 2.159880 9.482178 46 H 7.297805 4.030396 8.850726 2.142379 6.971311 47 H 10.747632 5.066260 13.191201 3.402144 10.818980 48 H 9.357935 5.889137 11.141983 3.402306 8.719096 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806907 6.140779 8.073324 7.518206 8.387591 33 H 5.729838 4.912684 6.821083 6.148434 7.004310 34 H 7.064837 6.465911 8.276929 7.770603 8.591756 35 H 6.222874 4.700731 7.165008 5.885040 7.023174 36 H 7.680235 6.374547 8.740141 7.612954 8.713955 37 H 6.504166 5.571621 7.605260 6.821152 7.746595 38 H 6.953976 5.251535 7.800875 6.323490 7.529367 39 H 8.825428 7.036155 9.710167 8.110586 9.395177 40 H 11.131889 10.222929 12.367282 11.552774 12.563536 41 H 11.230162 9.506859 12.165142 10.587598 11.875882 42 H 9.166793 8.467303 10.273056 9.652276 10.497038 43 H 2.914284 4.308201 4.247703 5.307134 5.285076 44 H 9.651550 8.130516 10.352796 8.945653 10.031777 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323064 3.266361 0.000000 34 H 9.955440 2.609239 1.777474 0.000000 35 H 8.269956 3.056907 4.252501 4.737692 0.000000 36 H 9.998107 2.499119 4.718429 4.534225 1.773728 37 H 9.061786 2.475840 4.855542 4.874940 1.772307 38 H 8.696787 4.038326 2.602120 3.469906 3.476142 39 H 10.547036 4.309732 4.531628 4.586278 3.548044 40 H 13.925697 4.478117 6.132917 4.635864 6.449546 41 H 13.025606 5.787438 6.596933 6.114250 5.568004 42 H 11.768238 4.909008 3.577177 2.545420 6.839461 43 H 6.624429 5.149969 4.681315 5.387640 5.914992 44 H 11.007276 6.968968 4.770271 5.190431 7.125859 45 H 4.580118 6.836564 5.939358 7.089091 6.680823 46 H 4.595369 5.573768 4.417243 5.955211 3.853152 47 H 2.673005 8.950173 7.712403 9.118744 8.180611 48 H 2.673250 8.046654 6.631908 8.289552 6.106260 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979971 4.813311 0.000000 39 H 3.160108 4.704810 2.417812 0.000000 40 H 4.958588 6.145959 6.051970 4.946065 0.000000 41 H 4.520980 6.285805 4.772439 2.497970 4.292602 42 H 6.427915 7.183839 4.527286 5.369714 4.667911 43 H 6.811899 5.585120 6.679980 8.355050 9.333330 44 H 7.265420 8.341872 3.684972 4.668810 7.108450 45 H 7.984130 6.705879 7.484065 9.328871 11.167663 46 H 5.550946 4.970014 4.332589 6.017800 9.468336 47 H 9.722236 8.513549 8.833310 10.767384 13.269057 48 H 7.862460 7.240296 6.401356 8.083117 11.894712 41 42 43 44 45 41 H 0.000000 42 H 6.243820 0.000000 43 H 10.483842 7.600760 0.000000 44 H 5.794005 4.164927 9.321545 0.000000 45 H 11.664739 9.218048 2.254596 10.136873 0.000000 46 H 8.489376 7.909482 4.778124 7.366666 4.288357 47 H 13.215242 11.089538 4.697715 11.287676 2.452659 48 H 10.532402 10.049643 6.327494 8.898065 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747194 0.0627364 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4849010630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1350 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3159 599. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000490 -0.000002704 -0.000002018 2 9 0.000000391 -0.000002004 -0.000000391 3 9 -0.000000176 0.000001192 0.000000344 4 8 -0.000000271 0.000001302 0.000000540 5 7 0.000000138 -0.000000953 0.000002706 6 7 -0.000000188 -0.000000250 -0.000001193 7 7 -0.000000230 0.000000266 0.000003368 8 7 0.000000073 -0.000000878 0.000004716 9 7 -0.000000392 0.000002098 -0.000000557 10 6 0.000000084 0.000000088 0.000000194 11 6 0.000000272 -0.000000355 -0.000001292 12 6 0.000000157 -0.000001116 0.000001229 13 6 0.000000004 0.000000407 0.000000129 14 6 -0.000000073 0.000000963 -0.000002430 15 6 0.000000316 -0.000000934 -0.000001592 16 6 0.000000126 -0.000000733 0.000000157 17 6 -0.000000434 0.000001715 0.000000376 18 6 0.000000287 -0.000001034 -0.000001626 19 6 0.000000008 -0.000000444 -0.000000042 20 6 -0.000000376 0.000002005 0.000000598 21 6 0.000000173 -0.000001526 0.000003471 22 6 0.000000545 -0.000002476 -0.000001702 23 6 -0.000000232 0.000000946 0.000000160 24 6 0.000000107 -0.000000388 -0.000001339 25 6 -0.000000354 0.000000363 0.000004718 26 6 0.000000357 -0.000001219 -0.000001574 27 6 -0.000000149 0.000001098 -0.000000848 28 6 0.000000195 -0.000000571 -0.000001470 29 6 -0.000000305 0.000001734 -0.000000559 30 6 -0.000000164 0.000000892 -0.000000901 31 6 -0.000000231 0.000001539 -0.000000719 32 1 0.000000262 -0.000001159 -0.000001767 33 1 0.000000154 -0.000001265 0.000001252 34 1 0.000000363 -0.000002143 0.000000895 35 1 -0.000000260 0.000001769 -0.000002139 36 1 -0.000000179 0.000001358 -0.000002439 37 1 0.000000010 0.000000616 -0.000003559 38 1 -0.000000324 0.000001368 0.000001593 39 1 -0.000000497 0.000002546 0.000000726 40 1 0.000000250 -0.000001290 -0.000000224 41 1 -0.000000589 0.000003061 0.000000816 42 1 0.000000364 -0.000002620 0.000003289 43 1 0.000000745 -0.000003305 -0.000001931 44 1 -0.000000401 0.000001073 0.000005429 45 1 0.000000498 -0.000002337 -0.000001994 46 1 -0.000000290 0.000001668 -0.000000538 47 1 0.000000271 -0.000001194 -0.000001666 48 1 -0.000000523 0.000002830 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005429 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000581 RMS 0.000000123 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 1.50D-11 DEPred=-4.55D-11 R=-3.30D-01 Trust test=-3.30D-01 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-4.71570993D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34166 0.65834 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 -0.00000 0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 0.00000 2.44601 R11 2.60851 0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 -0.00000 0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 -0.00000 0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 -0.00000 0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 0.00000 -0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 -0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 0.00000 2.04820 R51 2.70957 0.00000 -0.00000 0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 -0.00000 0.00000 1.56096 A2 1.87882 0.00000 -0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 -0.00000 0.00000 0.00000 1.90702 A5 2.27442 0.00000 0.00000 -0.00000 0.00000 2.27442 A6 1.95759 0.00000 -0.00000 0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 -0.00000 -0.00000 0.00000 0.00000 1.87239 A10 1.90344 -0.00000 0.00000 -0.00000 0.00000 1.90344 A11 1.92916 0.00000 -0.00000 0.00000 -0.00000 1.92916 A12 1.92200 0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 -0.00000 0.00000 1.92642 A15 1.94307 -0.00000 -0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 -0.00000 -0.00000 0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 0.00000 1.94785 A22 1.89197 0.00000 0.00000 -0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 -0.00000 0.00000 1.87553 A24 1.89761 0.00000 0.00000 -0.00000 0.00000 1.89761 A25 1.94246 0.00000 -0.00000 0.00000 -0.00000 1.94246 A26 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 -0.00000 0.00000 0.00000 2.14074 A28 2.11189 0.00000 -0.00000 0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 -0.00000 0.00000 -0.00000 1.92384 A31 1.93324 0.00000 -0.00000 0.00000 0.00000 1.93324 A32 1.92022 -0.00000 -0.00000 0.00000 -0.00000 1.92022 A33 1.89921 -0.00000 0.00000 -0.00000 0.00000 1.89921 A34 1.89635 -0.00000 0.00000 -0.00000 0.00000 1.89635 A35 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 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3.14047 D116 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.345018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743816 2.565067 2 9 0 -3.543917 -1.092390 1.743308 3 9 0 -7.012260 -1.094053 -1.394659 4 8 0 -0.864936 0.257837 -1.278701 5 7 0 -2.114347 2.041052 0.697276 6 7 0 1.541057 -1.028287 0.241959 7 7 0 -1.823949 2.732783 -0.429208 8 7 0 -3.466233 3.759423 0.714484 9 7 0 8.629816 0.991775 -1.645815 10 6 0 -1.554006 -0.222500 -0.148054 11 6 0 -0.891253 -1.574424 0.258628 12 6 0 -1.417110 0.803483 1.000077 13 6 0 -3.033842 -0.459025 -0.479764 14 6 0 -0.807062 -2.534088 -0.932208 15 6 0 0.474439 -1.399994 0.874069 16 6 0 -3.958614 -0.880209 0.471243 17 6 0 -3.520149 -0.263892 -1.771322 18 6 0 2.646801 -0.984809 1.067096 19 6 0 -5.295198 -1.101247 0.199444 20 6 0 -4.854830 -0.472607 -2.096982 21 6 0 -3.095994 2.667825 1.360343 22 6 0 2.403127 -1.339558 2.362630 23 6 0 -5.719286 -0.887645 -1.100516 24 6 0 3.942758 -0.568976 0.499845 25 6 0 -2.662311 3.750478 -0.374510 26 6 0 5.123741 -0.629118 1.248041 27 6 0 4.000768 -0.101230 -0.816945 28 6 0 6.329857 -0.228338 0.701863 29 6 0 5.202479 0.301190 -1.373893 30 6 0 6.374309 0.240226 -0.615017 31 6 0 7.622253 0.655938 -1.185740 32 1 0 -1.536906 -2.014341 1.022447 33 1 0 -0.359607 1.030089 1.143010 34 1 0 -1.830303 0.414699 1.928989 35 1 0 -0.148687 -2.126428 -1.698760 36 1 0 -1.794587 -2.698520 -1.367342 37 1 0 -0.410361 -3.498497 -0.607878 38 1 0 -1.055017 1.212120 -1.357849 39 1 0 -2.820809 0.053036 -2.534423 40 1 0 -5.976132 -1.427365 0.974980 41 1 0 -5.224462 -0.319184 -3.103421 42 1 0 -3.498476 2.302289 2.294187 43 1 0 3.089271 -1.380397 3.194723 44 1 0 -2.688806 4.508217 -1.144553 45 1 0 5.108277 -0.998598 2.266783 46 1 0 3.087381 -0.056781 -1.396407 47 1 0 7.239439 -0.279304 1.288877 48 1 0 5.237969 0.663981 -2.394620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417489 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623903 4.258238 6.295288 0.000000 5 N 5.099304 3.599487 6.180180 2.940301 0.000000 6 N 2.557119 5.302369 8.708736 3.123352 4.794802 7 N 5.967993 4.723353 6.518845 2.786880 1.353436 8 N 7.173853 4.960303 6.370167 4.795898 2.186479 9 N 9.346069 12.807407 15.782532 9.530150 11.046633 10 C 3.869295 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690881 2.944492 6.375037 2.407375 1.452379 13 C 5.021825 2.367145 4.131357 2.419988 2.912264 14 C 3.907878 4.089897 6.386865 2.813939 5.029524 15 C 1.747038 4.122788 7.828882 3.029315 4.309740 16 C 5.222601 1.354674 3.584979 3.732063 3.462105 17 C 6.261436 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228469 9.968432 4.402185 5.653417 19 C 6.520803 2.334647 2.342973 4.864077 4.498855 20 C 7.398281 4.104930 2.352436 4.137920 4.651517 21 C 5.973680 3.806115 6.089245 4.213101 1.340199 22 C 1.716439 5.984312 10.140366 5.146961 5.882984 23 C 7.482399 3.586292 1.341979 4.990851 4.980453 24 C 3.982000 7.607264 11.130017 5.192376 6.598465 25 C 7.103086 5.358708 6.590314 4.030714 2.090724 26 C 4.704288 8.694148 12.429101 6.560135 7.734537 27 C 4.972035 8.028672 11.072771 4.900738 6.654087 28 C 6.077263 9.966073 13.533550 7.478239 8.743840 29 C 6.288566 9.389274 12.294186 6.068317 7.800821 30 C 6.761107 10.281477 13.475474 7.269626 8.776239 31 C 8.190990 11.675587 14.740254 8.497029 10.013274 32 H 2.769561 2.323301 6.055480 3.302971 4.109183 33 H 3.307876 3.873642 7.430312 2.591605 2.073604 34 H 3.421671 2.289600 6.338427 3.353478 2.059810 35 H 4.373718 4.944153 6.947439 2.524714 5.193524 36 H 4.778755 3.913560 5.458863 3.100348 5.179617 37 H 3.806136 4.597456 7.070039 3.842745 5.940842 38 H 5.232130 4.595929 6.388156 0.976243 2.456185 39 H 6.478031 4.487078 4.492565 2.333285 3.859427 40 H 6.916147 2.572587 2.607652 5.834664 5.198117 41 H 8.356034 5.187761 2.591623 4.761095 5.448746 42 H 5.871198 3.439386 6.122859 4.886803 2.129362 43 H 2.452215 6.796230 11.098890 6.191211 6.709783 44 H 8.040898 6.359069 7.080977 4.627119 3.131971 45 H 4.434233 8.668522 12.661860 7.058921 7.991816 46 H 4.900544 7.409751 10.152767 3.966566 5.986851 47 H 6.776525 10.823511 14.525017 8.518326 9.655431 48 H 7.110701 9.865536 12.416067 6.217369 8.093991 6 7 8 9 10 6 N 0.000000 7 N 5.091107 0.000000 8 N 6.943947 2.249249 0.000000 9 N 7.608866 10.667354 12.631123 0.000000 10 C 3.221927 2.980875 4.500700 10.364747 0.000000 11 C 2.492925 4.460389 5.940391 10.043059 1.559592 12 C 3.561021 2.435276 3.608053 10.391194 1.545828 13 C 4.666330 3.413801 4.405508 11.811241 1.534891 14 C 3.026511 5.387670 7.027878 10.099287 2.552696 15 C 1.294373 4.905197 6.494147 8.864567 2.558478 16 C 5.506440 4.292006 4.672022 12.901737 2.568706 17 C 5.500309 3.695731 4.729610 12.215322 2.549986 18 C 1.380366 6.003916 7.746047 6.860265 4.438973 19 C 6.836776 5.210044 5.218860 14.201822 3.858688 20 C 6.832774 4.716168 5.267127 13.571427 3.841395 21 C 6.034423 2.196545 1.321286 12.220505 3.606518 22 C 2.310259 6.499730 7.947665 7.763658 4.817702 23 C 7.384755 5.360206 5.474095 14.481930 4.324253 24 C 2.458788 6.709669 8.583371 5.385937 5.545650 25 C 6.394132 1.319677 1.353617 11.693536 4.130881 26 C 3.742615 7.898477 9.660829 4.826412 6.834232 27 C 2.833883 6.489168 8.544356 4.828019 5.596216 28 C 4.876888 8.748263 10.576662 3.505721 7.929545 29 C 4.217168 7.495049 9.563852 3.506777 6.886728 30 C 5.069898 8.570811 10.535112 2.591270 7.955523 31 C 6.469612 9.701358 11.670346 1.157428 9.276431 32 H 3.324954 4.972411 6.095366 10.932456 2.140340 33 H 2.943014 2.741410 4.157405 9.412159 2.159263 34 H 4.036625 3.306757 3.916435 11.069161 2.190084 35 H 2.797774 5.294354 7.174475 9.316013 2.829231 36 H 4.062764 5.511806 6.988092 11.061826 2.770418 37 H 3.260704 6.392105 7.985262 10.147150 3.500217 38 H 3.783968 1.940630 4.073976 9.691619 1.941837 39 H 5.282370 3.550592 4.970843 11.523353 2.715781 40 H 7.563379 6.043111 5.768034 15.035109 4.718909 41 H 7.580676 5.294281 5.856860 13.992292 4.713363 42 H 6.379754 3.225871 2.149358 12.819381 4.014980 43 H 3.352576 7.361443 8.691603 7.730177 5.837371 44 H 7.104016 2.100444 2.149676 11.862877 4.965931 45 H 4.101933 8.321498 9.928273 5.627721 7.128799 46 H 2.453403 5.730471 7.872047 5.646261 4.809191 47 H 5.841966 9.704096 11.456555 3.487292 8.910256 48 H 4.845873 7.616657 9.747380 3.488951 7.208594 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077196 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825869 4.481563 17 C 3.570614 3.639053 1.393805 3.635758 4.923977 18 C 3.676832 4.440479 5.910916 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845311 5.816621 20 C 4.740553 4.799802 2.435483 4.689438 6.171572 21 C 4.906254 2.534603 3.628643 6.128205 5.434299 22 C 3.915983 4.587308 6.197998 4.752702 2.437069 23 C 5.062494 5.077511 2.789383 5.183536 6.521021 24 C 4.943356 5.555363 7.045897 5.336031 3.586066 25 C 5.647308 3.482067 4.227177 6.576377 6.158369 26 C 6.168687 6.700490 8.340288 6.599759 4.727591 27 C 5.221018 5.785627 7.051769 5.389556 4.120839 28 C 7.358861 7.821067 9.440780 7.676085 5.973973 29 C 6.581537 7.050319 8.319518 6.659465 5.504701 30 C 7.539536 7.976967 9.435070 7.705162 6.302077 31 C 8.918548 9.301056 10.737500 9.016312 7.717572 32 H 1.092618 2.820457 2.629916 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148506 2.583267 34 H 2.761979 1.088466 2.830899 4.234243 3.117339 35 H 2.165059 4.180549 3.548281 1.089608 2.745075 36 H 2.173335 4.243958 2.709038 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734869 3.778455 3.760829 39 H 3.764697 3.876368 2.128195 3.649038 4.958605 40 H 5.137196 5.075627 3.422139 5.619741 6.451418 41 H 5.626340 5.709203 3.420811 5.397536 7.033210 42 H 5.096078 2.872842 3.941515 6.406549 5.613170 43 H 4.950038 5.467475 7.200229 5.791716 3.496165 44 H 6.496048 4.465614 5.023395 7.292470 6.999137 45 H 6.352843 6.887142 8.609806 6.898007 4.855227 46 H 4.568578 5.174324 6.202532 4.638880 3.713051 47 H 8.297403 8.728784 10.425962 8.646586 6.869734 48 H 7.043972 7.472182 8.564501 6.993475 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633060 6.826976 0.000000 19 C 1.381734 2.781346 7.990102 0.000000 20 C 2.750477 1.389601 8.157709 2.421299 0.000000 21 C 3.758078 4.310708 6.812299 4.515539 4.990884 22 C 6.652826 7.302863 1.365149 8.000024 8.562575 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907551 7.806808 1.474515 9.258152 9.173350 25 C 4.882515 4.336143 7.258639 5.549842 5.060484 26 C 9.118971 9.163339 2.508882 10.482211 10.525472 27 C 8.100494 7.582973 2.482649 9.404684 8.955336 28 C 10.311681 10.155812 3.777638 11.668603 11.532148 29 C 9.419441 8.749943 3.760813 10.707168 10.112917 30 C 10.450103 9.974541 4.269020 11.774562 11.348917 31 C 11.799229 11.195629 5.702845 13.109804 12.561114 32 H 2.730339 3.847397 4.308751 3.954217 4.807952 33 H 4.129571 4.489626 3.619954 5.458294 5.741313 34 H 2.886437 4.124120 4.769270 4.158716 5.113074 35 H 4.558236 3.852409 4.094875 5.580390 5.004147 36 H 3.371894 3.011341 5.346889 4.154562 3.853849 37 H 4.539828 4.635413 4.297721 5.500928 5.579136 38 H 4.019240 2.902834 4.940679 5.075033 4.221753 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634774 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696368 4.807714 7.076382 4.381805 5.368623 43 H 7.572332 8.342219 2.208861 8.907802 9.588273 44 H 5.767005 4.884363 7.970786 6.329747 5.514290 45 H 9.243727 9.554884 2.738303 10.607390 10.889565 46 H 7.335679 6.621397 2.669118 8.596818 7.983885 47 H 11.243932 11.186321 4.651800 12.608710 12.560762 48 H 9.755759 8.829161 4.627757 10.990578 10.160955 21 22 23 24 25 21 C 0.000000 22 C 6.877792 0.000000 23 C 5.057555 8.841448 0.000000 24 C 7.794957 2.536578 9.798867 0.000000 25 C 2.090439 7.684990 5.602175 7.940347 0.000000 26 C 8.857002 3.024694 11.097468 1.399334 9.079435 27 C 7.922896 3.767706 9.755938 1.398602 7.708958 28 C 9.882713 4.405924 12.201029 2.419729 9.891848 29 C 9.052163 4.948741 10.989678 2.419707 8.645882 30 C 9.974063 5.208876 12.155775 2.794668 9.697434 31 C 11.198707 6.619079 13.430807 4.228510 10.770633 32 H 4.946474 4.216074 4.823766 5.691125 6.037479 33 H 3.196439 3.838672 6.118601 4.634762 3.873735 34 H 2.646111 4.602977 5.098842 6.028126 4.138328 35 H 6.405434 4.860639 5.737948 4.898923 6.527630 36 H 6.158863 5.777566 4.330558 6.398318 6.582418 37 H 7.007856 4.626084 5.936660 5.362722 7.594299 38 H 3.697733 5.684346 5.121585 5.621485 3.161267 39 H 4.699154 7.294515 3.367809 7.439054 4.285022 40 H 5.021382 8.493837 2.159850 9.967295 6.293853 41 H 5.777352 9.439227 2.140006 9.853114 5.529350 42 H 1.080589 6.935175 5.160589 8.175315 3.149344 43 H 7.616466 1.079278 9.812368 2.940954 8.493880 44 H 3.134861 8.510264 6.188786 8.512320 1.080665 45 H 9.031852 2.728236 11.339627 2.159880 9.482204 46 H 7.297758 4.030394 8.850721 2.142379 6.971259 47 H 10.747643 5.066260 13.191203 3.402144 10.818995 48 H 9.357888 5.889136 11.141979 3.402306 8.719044 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140781 8.073323 7.518208 8.387591 33 H 5.729844 4.912655 6.821084 6.148407 7.004297 34 H 7.064841 6.465889 8.276928 7.770582 8.591744 35 H 6.222867 4.700745 7.165004 5.885053 7.023178 36 H 7.680229 6.374558 8.740137 7.612965 8.713959 37 H 6.504157 5.571642 7.605255 6.821172 7.746603 38 H 6.953983 5.251517 7.800879 6.323473 7.529361 39 H 8.825432 7.036153 9.710170 8.110583 9.395177 40 H 11.131889 10.222924 12.367281 11.552769 12.563533 41 H 11.230164 9.506858 12.165144 10.587598 11.875883 42 H 9.166798 8.467273 10.273057 9.652245 10.497021 43 H 2.914285 4.308199 4.247704 5.307131 5.285075 44 H 9.651561 8.130482 10.352802 8.945617 10.031761 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323050 3.266362 0.000000 34 H 9.955428 2.609240 1.777474 0.000000 35 H 8.269961 3.056907 4.252498 4.737691 0.000000 36 H 9.998111 2.499119 4.718428 4.534226 1.773728 37 H 9.061795 2.475840 4.855541 4.874940 1.772307 38 H 8.696780 4.038326 2.602120 3.469906 3.476141 39 H 10.547036 4.309730 4.531629 4.586278 3.548046 40 H 13.925693 4.478116 6.132917 4.635864 6.449549 41 H 13.025607 5.787436 6.596933 6.114250 5.568006 42 H 11.768218 4.909009 3.577177 2.545420 6.839462 43 H 6.624427 5.149969 4.681317 5.387640 5.914991 44 H 11.007257 6.968969 4.770271 5.190431 7.125859 45 H 4.580118 6.836560 5.939377 7.089104 6.680809 46 H 4.595369 5.573771 4.417199 5.955179 3.853179 47 H 2.673005 8.950171 7.712411 9.118750 8.180602 48 H 2.673250 8.046657 6.631872 8.289523 6.106281 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979970 4.813310 0.000000 39 H 3.160106 4.704809 2.417813 0.000000 40 H 4.958592 6.145961 6.051970 4.946065 0.000000 41 H 4.520980 6.285805 4.772440 2.497970 4.292602 42 H 6.427917 7.183840 4.527286 5.369715 4.667912 43 H 6.811898 5.585118 6.679984 8.355052 9.333327 44 H 7.265420 8.341871 3.684972 4.668812 7.108450 45 H 7.984117 6.705858 7.484079 9.328875 11.167664 46 H 5.550967 4.970049 4.332558 6.017794 9.468328 47 H 9.722228 8.513538 8.833318 10.767389 13.269058 48 H 7.862477 7.240325 6.401330 8.083112 11.894704 41 42 43 44 45 41 H 0.000000 42 H 6.243822 0.000000 43 H 10.483843 7.600760 0.000000 44 H 5.794007 4.164927 9.321549 0.000000 45 H 11.664742 9.218069 2.254601 10.136900 0.000000 46 H 8.489374 7.909437 4.778121 7.366612 4.288357 47 H 13.215245 11.089548 4.697717 11.287692 2.452659 48 H 10.532401 10.049598 6.327491 8.898011 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747193 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4851422771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2624. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3500 3073. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2624. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000590 -0.000002734 -0.000001831 2 9 0.000000385 -0.000002041 -0.000000342 3 9 -0.000000246 0.000001179 0.000000309 4 8 -0.000000227 0.000001311 0.000000534 5 7 0.000000201 -0.000000893 0.000002600 6 7 0.000000138 -0.000000213 -0.000001268 7 7 -0.000000308 0.000000376 0.000003485 8 7 -0.000000049 -0.000000837 0.000004720 9 7 -0.000000339 0.000002075 -0.000000579 10 6 -0.000000057 0.000000114 0.000000193 11 6 0.000000086 -0.000000373 -0.000001420 12 6 0.000000145 -0.000001095 0.000001265 13 6 -0.000000100 0.000000347 0.000000190 14 6 -0.000000089 0.000000919 -0.000002447 15 6 0.000000312 -0.000000900 -0.000001552 16 6 0.000000158 -0.000000673 -0.000000094 17 6 -0.000000372 0.000001727 0.000000496 18 6 0.000000182 -0.000001064 -0.000001439 19 6 0.000000095 -0.000000466 0.000000010 20 6 -0.000000349 0.000002036 0.000000547 21 6 0.000000163 -0.000001653 0.000003539 22 6 0.000000524 -0.000002422 -0.000001901 23 6 -0.000000185 0.000000927 0.000000247 24 6 0.000000079 -0.000000403 -0.000001291 25 6 -0.000000140 0.000000256 0.000004582 26 6 0.000000306 -0.000001078 -0.000001568 27 6 -0.000000144 0.000000971 -0.000000870 28 6 0.000000135 -0.000000466 -0.000001380 29 6 -0.000000309 0.000001581 -0.000000625 30 6 -0.000000100 0.000000880 -0.000000911 31 6 -0.000000307 0.000001543 -0.000000691 32 1 0.000000274 -0.000001165 -0.000001739 33 1 0.000000177 -0.000001267 0.000001248 34 1 0.000000372 -0.000002148 0.000000902 35 1 -0.000000238 0.000001795 -0.000002153 36 1 -0.000000174 0.000001368 -0.000002426 37 1 0.000000020 0.000000611 -0.000003550 38 1 -0.000000335 0.000001387 0.000001591 39 1 -0.000000520 0.000002569 0.000000720 40 1 0.000000247 -0.000001311 -0.000000229 41 1 -0.000000603 0.000003078 0.000000804 42 1 0.000000339 -0.000002621 0.000003292 43 1 0.000000682 -0.000003307 -0.000001993 44 1 -0.000000420 0.000001084 0.000005460 45 1 0.000000488 -0.000002174 -0.000001972 46 1 -0.000000244 0.000001543 -0.000000582 47 1 0.000000252 -0.000001056 -0.000001624 48 1 -0.000000496 0.000002686 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005460 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000075 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -7.73D-12 DEPred=-6.35D-11 R= 1.22D-01 Trust test= 1.22D-01 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.76814731D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61831 0.38169 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 3.30142 0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 -0.00000 0.00000 -0.00000 2.55996 R4 2.53597 0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 -0.00000 0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 -0.00000 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D114 -3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 -0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 -0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.530622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743815 2.565067 2 9 0 -3.543919 -1.092394 1.743306 3 9 0 -7.012259 -1.094053 -1.394666 4 8 0 -0.864935 0.257839 -1.278698 5 7 0 -2.114348 2.041051 0.697280 6 7 0 1.541057 -1.028287 0.241959 7 7 0 -1.823949 2.732783 -0.429203 8 7 0 -3.466231 3.759425 0.714491 9 7 0 8.629816 0.991771 -1.645819 10 6 0 -1.554006 -0.222500 -0.148052 11 6 0 -0.891253 -1.574424 0.258628 12 6 0 -1.417112 0.803481 1.000080 13 6 0 -3.033842 -0.459025 -0.479764 14 6 0 -0.807062 -2.534086 -0.932209 15 6 0 0.474439 -1.399994 0.874069 16 6 0 -3.958615 -0.880211 0.471241 17 6 0 -3.520147 -0.263890 -1.771323 18 6 0 2.646801 -0.984808 1.067095 19 6 0 -5.295198 -1.101250 0.199440 20 6 0 -4.854828 -0.472605 -2.096985 21 6 0 -3.095994 2.667825 1.360349 22 6 0 2.403128 -1.339557 2.362630 23 6 0 -5.719285 -0.887645 -1.100521 24 6 0 3.942758 -0.568976 0.499844 25 6 0 -2.662310 3.750479 -0.374504 26 6 0 5.123740 -0.629106 1.248044 27 6 0 4.000770 -0.101242 -0.816950 28 6 0 6.329856 -0.228327 0.701865 29 6 0 5.202481 0.301177 -1.373899 30 6 0 6.374310 0.240224 -0.615020 31 6 0 7.622253 0.655935 -1.185743 32 1 0 -1.536906 -2.014341 1.022447 33 1 0 -0.359609 1.030088 1.143015 34 1 0 -1.830306 0.414697 1.928991 35 1 0 -0.148687 -2.126426 -1.698760 36 1 0 -1.794587 -2.698518 -1.367343 37 1 0 -0.410361 -3.498496 -0.607879 38 1 0 -1.055018 1.212122 -1.357845 39 1 0 -2.820807 0.053040 -2.534422 40 1 0 -5.976133 -1.427369 0.974975 41 1 0 -5.224459 -0.319180 -3.103424 42 1 0 -3.498476 2.302289 2.294192 43 1 0 3.089272 -1.380396 3.194723 44 1 0 -2.688805 4.508220 -1.144546 45 1 0 5.108274 -0.998576 2.266790 46 1 0 3.087384 -0.056802 -1.396415 47 1 0 7.239436 -0.279284 1.288882 48 1 0 5.237972 0.663958 -2.394629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417491 0.000000 3 F 8.735701 4.677205 0.000000 4 O 4.623901 4.258238 6.295288 0.000000 5 N 5.099302 3.599489 6.180182 2.940301 0.000000 6 N 2.557119 5.302370 8.708735 3.123351 4.794803 7 N 5.967991 4.723354 6.518845 2.786879 1.353436 8 N 7.173851 4.960307 6.370173 4.795899 2.186479 9 N 9.346069 12.807409 15.782529 9.530149 11.046636 10 C 3.869294 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690880 2.944493 6.375038 2.407375 1.452379 13 C 5.021826 2.367145 4.131357 2.419989 2.912265 14 C 3.907879 4.089895 6.386864 2.813939 5.029524 15 C 1.747038 4.122789 7.828882 3.029314 4.309740 16 C 5.222603 1.354674 3.584979 3.732064 3.462107 17 C 6.261436 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228471 9.968432 4.402183 5.653417 19 C 6.520805 2.334647 2.342973 4.864077 4.498856 20 C 7.398282 4.104931 2.352436 4.137920 4.651518 21 C 5.973679 3.806119 6.089250 4.213101 1.340199 22 C 1.716439 5.984314 10.140367 5.146958 5.882983 23 C 7.482400 3.586292 1.341979 4.990851 4.980454 24 C 3.982001 7.607266 11.130017 5.192375 6.598466 25 C 7.103084 5.358710 6.590317 4.030714 2.090724 26 C 4.704288 8.694149 12.429101 6.560132 7.734533 27 C 4.972036 8.028676 11.072770 4.900739 6.654096 28 C 6.077263 9.966075 13.533549 7.478236 8.743837 29 C 6.288566 9.389277 12.294184 6.068318 7.800829 30 C 6.761107 10.281480 13.475472 7.269625 8.776242 31 C 8.190990 11.675589 14.740252 8.497028 10.013277 32 H 2.769561 2.323301 6.055481 3.302971 4.109182 33 H 3.307873 3.873643 7.430312 2.591605 2.073604 34 H 3.421671 2.289601 6.338427 3.353478 2.059810 35 H 4.373718 4.944152 6.947437 2.524714 5.193524 36 H 4.778756 3.913558 5.458860 3.100348 5.179617 37 H 3.806137 4.597454 7.070038 3.842746 5.940842 38 H 5.232128 4.595929 6.388155 0.976243 2.456185 39 H 6.478031 4.487078 4.492565 2.333285 3.859426 40 H 6.916149 2.572587 2.607652 5.834665 5.198119 41 H 8.356034 5.187761 2.591623 4.761094 5.448746 42 H 5.871198 3.439391 6.122865 4.886804 2.129362 43 H 2.452215 6.796233 11.098892 6.191209 6.709783 44 H 8.040896 6.359071 7.080980 4.627119 3.131972 45 H 4.434233 8.668523 12.661860 7.058916 7.991806 46 H 4.900544 7.409755 10.152767 3.966571 5.986866 47 H 6.776525 10.823511 14.525016 8.518322 9.655425 48 H 7.110701 9.865541 12.416066 6.217372 8.094004 6 7 8 9 10 6 N 0.000000 7 N 5.091107 0.000000 8 N 6.943947 2.249249 0.000000 9 N 7.608866 10.667356 12.631125 0.000000 10 C 3.221927 2.980874 4.500701 10.364747 0.000000 11 C 2.492925 4.460388 5.940392 10.043058 1.559592 12 C 3.561023 2.435276 3.608054 10.391198 1.545828 13 C 4.666330 3.413801 4.405511 11.811240 1.534891 14 C 3.026510 5.387670 7.027879 10.099286 2.552696 15 C 1.294373 4.905196 6.494147 8.864567 2.558478 16 C 5.506440 4.292006 4.672026 12.901738 2.568706 17 C 5.500308 3.695730 4.729613 12.215320 2.549987 18 C 1.380366 6.003915 7.746047 6.860265 4.438972 19 C 6.836777 5.210045 5.218865 14.201822 3.858688 20 C 6.832773 4.716167 5.267131 13.571425 3.841395 21 C 6.034424 2.196545 1.321286 12.220508 3.606519 22 C 2.310259 6.499728 7.947663 7.763659 4.817701 23 C 7.384754 5.360206 5.474100 14.481928 4.324253 24 C 2.458788 6.709669 8.583371 5.385937 5.545650 25 C 6.394132 1.319677 1.353617 11.693538 4.130882 26 C 3.742615 7.898471 9.660822 4.826412 6.834230 27 C 2.833883 6.489176 8.544365 4.828019 5.596219 28 C 4.876889 8.748259 10.576656 3.505721 7.929544 29 C 4.217168 7.495057 9.563860 3.506777 6.886730 30 C 5.069898 8.570813 10.535114 2.591270 7.955524 31 C 6.469612 9.701360 11.670348 1.157428 9.276431 32 H 3.324954 4.972411 6.095368 10.932455 2.140340 33 H 2.943016 2.741411 4.157404 9.412164 2.159262 34 H 4.036628 3.306757 3.916435 11.069166 2.190084 35 H 2.797773 5.294354 7.174476 9.316011 2.829231 36 H 4.062763 5.511806 6.988094 11.061824 2.770418 37 H 3.260704 6.392104 7.985263 10.147148 3.500217 38 H 3.783967 1.940629 4.073976 9.691619 1.941837 39 H 5.282368 3.550591 4.970844 11.523350 2.715781 40 H 7.563380 6.043112 5.768040 15.035110 4.718910 41 H 7.580674 5.294280 5.856864 13.992288 4.713363 42 H 6.379756 3.225871 2.149358 12.819384 4.014981 43 H 3.352576 7.361442 8.691601 7.730178 5.837371 44 H 7.104015 2.100444 2.149675 11.862877 4.965932 45 H 4.101934 8.321487 9.928260 5.627721 7.128796 46 H 2.453402 5.730486 7.872063 5.646261 4.809196 47 H 5.841967 9.704088 11.456544 3.487292 8.910254 48 H 4.845872 7.616671 9.747395 3.488951 7.208598 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077195 0.000000 15 C 1.508080 2.906742 3.876380 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825867 4.481563 17 C 3.570614 3.639053 1.393805 3.635758 4.923977 18 C 3.676832 4.440480 5.910916 4.280963 2.220089 19 C 4.429688 4.394152 2.446938 4.845309 5.816622 20 C 4.740554 4.799802 2.435483 4.689437 6.171572 21 C 4.906256 2.534603 3.628646 6.128206 5.434299 22 C 3.915983 4.587308 6.197998 4.752702 2.437069 23 C 5.062494 5.077511 2.789383 5.183535 6.521022 24 C 4.943356 5.555365 7.045897 5.336031 3.586066 25 C 5.647308 3.482068 4.227179 6.576378 6.158368 26 C 6.168687 6.700488 8.340287 6.599762 4.727592 27 C 5.221017 5.785635 7.051770 5.389551 4.120839 28 C 7.358861 7.821066 9.440779 7.676087 5.973974 29 C 6.581536 7.050327 8.319519 6.659461 5.504700 30 C 7.539536 7.976971 9.435070 7.705161 6.302077 31 C 8.918547 9.301060 10.737499 9.016311 7.717572 32 H 1.092618 2.820457 2.629917 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148506 2.583266 34 H 2.761980 1.088466 2.830899 4.234243 3.117341 35 H 2.165059 4.180549 3.548280 1.089608 2.745075 36 H 2.173335 4.243958 2.709036 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778455 3.760828 39 H 3.764698 3.876367 2.128195 3.649038 4.958605 40 H 5.137196 5.075628 3.422139 5.619739 6.451419 41 H 5.626341 5.709203 3.420811 5.397535 7.033210 42 H 5.096080 2.872842 3.941519 6.406551 5.613172 43 H 4.950038 5.467475 7.200229 5.791717 3.496165 44 H 6.496048 4.465614 5.023396 7.292470 6.999136 45 H 6.352845 6.887135 8.609804 6.898013 4.855228 46 H 4.568577 5.174337 6.202534 4.638872 3.713050 47 H 8.297404 8.728781 10.425960 8.646589 6.869734 48 H 7.043971 7.472193 8.564502 6.993468 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633061 6.826975 0.000000 19 C 1.381734 2.781346 7.990103 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758083 4.310710 6.812299 4.515543 4.990887 22 C 6.652828 7.302863 1.365150 8.000025 8.562575 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907552 7.806807 1.474515 9.258153 9.173349 25 C 4.882518 4.336144 7.258638 5.549845 5.060486 26 C 9.118971 9.163337 2.508882 10.482212 10.525470 27 C 8.100496 7.582973 2.482649 9.404685 8.955335 28 C 10.311681 10.155810 3.777638 11.668603 11.532146 29 C 9.419443 8.749942 3.760813 10.707169 10.112915 30 C 10.450103 9.974540 4.269020 11.774562 11.348915 31 C 11.799230 11.195627 5.702845 13.109805 12.561111 32 H 2.730340 3.847398 4.308751 3.954218 4.807953 33 H 4.129572 4.489626 3.619955 5.458294 5.741313 34 H 2.886437 4.124120 4.769273 4.158716 5.113073 35 H 4.558235 3.852408 4.094875 5.580388 5.004145 36 H 3.371891 3.011341 5.346889 4.154559 3.853848 37 H 4.539827 4.635413 4.297721 5.500927 5.579135 38 H 4.019240 2.902833 4.940678 5.075033 4.221752 39 H 3.346577 1.082517 6.628936 3.863807 2.145902 40 H 2.150235 3.863638 8.634775 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696373 4.807718 7.076383 4.381811 5.368627 43 H 7.572334 8.342219 2.208862 8.907805 9.588273 44 H 5.767007 4.884364 7.970784 6.329750 5.514292 45 H 9.243727 9.554882 2.738304 10.607390 10.889563 46 H 7.335682 6.621397 2.669118 8.596820 7.983885 47 H 11.243931 11.186318 4.651801 12.608710 12.560760 48 H 9.755761 8.829160 4.627757 10.990579 10.160954 21 22 23 24 25 21 C 0.000000 22 C 6.877792 0.000000 23 C 5.057559 8.841449 0.000000 24 C 7.794958 2.536578 9.798867 0.000000 25 C 2.090439 7.684988 5.602177 7.940347 0.000000 26 C 8.856997 3.024694 11.097467 1.399334 9.079428 27 C 7.922905 3.767707 9.755937 1.398602 7.708966 28 C 9.882709 4.405924 12.201028 2.419729 9.891841 29 C 9.052172 4.948741 10.989677 2.419707 8.645891 30 C 9.974065 5.208876 12.155774 2.794668 9.697435 31 C 11.198710 6.619079 13.430805 4.228510 10.770634 32 H 4.946475 4.216075 4.823768 5.691126 6.037480 33 H 3.196438 3.838671 6.118601 4.634764 3.873735 34 H 2.646111 4.602979 5.098842 6.028129 4.138328 35 H 6.405435 4.860639 5.737946 4.898922 6.527631 36 H 6.158864 5.777567 4.330556 6.398317 6.582419 37 H 7.007857 4.626085 5.936659 5.362722 7.594300 38 H 3.697733 5.684344 5.121585 5.621484 3.161267 39 H 4.699156 7.294514 3.367809 7.439051 4.285023 40 H 5.021387 8.493839 2.159851 9.967296 6.293856 41 H 5.777355 9.439226 2.140006 9.853112 5.529352 42 H 1.080589 6.935175 5.160595 8.175317 3.149344 43 H 7.616465 1.079278 9.812370 2.940954 8.493878 44 H 3.134861 8.510262 6.188789 8.512318 1.080665 45 H 9.031841 2.728236 11.339626 2.159880 9.482191 46 H 7.297773 4.030395 8.850721 2.142379 6.971275 47 H 10.747635 5.066260 13.191202 3.402144 10.818984 48 H 9.357902 5.889137 11.141978 3.402306 8.719059 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806906 6.140780 8.073324 7.518207 8.387591 33 H 5.729841 4.912666 6.821082 6.148416 7.004301 34 H 7.064840 6.465898 8.276929 7.770590 8.591749 35 H 6.222870 4.700740 7.165005 5.885048 7.023177 36 H 7.680231 6.374554 8.740139 7.612961 8.713958 37 H 6.504162 5.571635 7.605258 6.821165 7.746601 38 H 6.953979 5.251522 7.800875 6.323478 7.529361 39 H 8.825429 7.036151 9.710167 8.110582 9.395175 40 H 11.131890 10.222925 12.367281 11.552770 12.563534 41 H 11.230162 9.506856 12.165142 10.587595 11.875880 42 H 9.166794 8.467282 10.273053 9.652253 10.497024 43 H 2.914285 4.308200 4.247704 5.307132 5.285075 44 H 9.651552 8.130490 10.352794 8.945625 10.031761 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323054 3.266361 0.000000 34 H 9.955433 2.609240 1.777474 0.000000 35 H 8.269959 3.056907 4.252499 4.737692 0.000000 36 H 9.998110 2.499119 4.718428 4.534226 1.773728 37 H 9.061794 2.475840 4.855541 4.874940 1.772307 38 H 8.696780 4.038326 2.602121 3.469907 3.476141 39 H 10.547033 4.309732 4.531629 4.586278 3.548045 40 H 13.925694 4.478117 6.132917 4.635864 6.449547 41 H 13.025604 5.787437 6.596933 6.114250 5.568005 42 H 11.768222 4.909011 3.577176 2.545420 6.839463 43 H 6.624428 5.149970 4.681316 5.387642 5.914991 44 H 11.007257 6.968969 4.770271 5.190431 7.125859 45 H 4.580118 6.836562 5.939368 7.089100 6.680814 46 H 4.595369 5.573770 4.417216 5.955192 3.853169 47 H 2.673005 8.950172 7.712407 9.118748 8.180605 48 H 2.673250 8.046656 6.631885 8.289534 6.106273 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979970 4.813311 0.000000 39 H 3.160107 4.704809 2.417812 0.000000 40 H 4.958589 6.145959 6.051970 4.946065 0.000000 41 H 4.520979 6.285805 4.772439 2.497970 4.292602 42 H 6.427919 7.183841 4.527287 5.369717 4.667918 43 H 6.811899 5.585119 6.679982 8.355051 9.333330 44 H 7.265421 8.341872 3.684972 4.668812 7.108453 45 H 7.984123 6.705867 7.484072 9.328872 11.167665 46 H 5.550959 4.970037 4.332568 6.017793 9.468330 47 H 9.722232 8.513543 8.833313 10.767385 13.269058 48 H 7.862471 7.240315 6.401338 8.083111 11.894706 41 42 43 44 45 41 H 0.000000 42 H 6.243826 0.000000 43 H 10.483842 7.600760 0.000000 44 H 5.794008 4.164927 9.321546 0.000000 45 H 11.664740 9.218059 2.254599 10.136886 0.000000 46 H 8.489373 7.909452 4.778122 7.366628 4.288357 47 H 13.215242 11.089541 4.697716 11.287680 2.452659 48 H 10.532398 10.049612 6.327492 8.898025 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747191 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4849874044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2134 1093. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000678 -0.000002779 -0.000001672 2 9 0.000000406 -0.000002022 -0.000000317 3 9 -0.000000304 0.000001177 0.000000305 4 8 -0.000000251 0.000001316 0.000000526 5 7 0.000000073 -0.000000682 0.000002534 6 7 0.000000478 -0.000000108 -0.000001373 7 7 -0.000000292 0.000000396 0.000003484 8 7 -0.000000174 -0.000000835 0.000004850 9 7 -0.000000291 0.000002112 -0.000000577 10 6 -0.000000179 0.000000114 0.000000163 11 6 -0.000000105 -0.000000332 -0.000001571 12 6 0.000000113 -0.000001102 0.000001241 13 6 -0.000000157 0.000000310 0.000000258 14 6 -0.000000106 0.000000912 -0.000002467 15 6 0.000000258 -0.000000939 -0.000001470 16 6 0.000000162 -0.000000611 -0.000000331 17 6 -0.000000244 0.000001695 0.000000660 18 6 0.000000092 -0.000001135 -0.000001374 19 6 0.000000141 -0.000000435 0.000000013 20 6 -0.000000367 0.000002027 0.000000516 21 6 0.000000231 -0.000001792 0.000003680 22 6 0.000000532 -0.000002389 -0.000001983 23 6 -0.000000131 0.000000913 0.000000378 24 6 0.000000107 -0.000000419 -0.000001235 25 6 0.000000029 0.000000080 0.000004444 26 6 0.000000220 -0.000001212 -0.000001639 27 6 -0.000000186 0.000001045 -0.000000742 28 6 0.000000155 -0.000000566 -0.000001446 29 6 -0.000000273 0.000001725 -0.000000606 30 6 -0.000000034 0.000000919 -0.000000927 31 6 -0.000000429 0.000001492 -0.000000666 32 1 0.000000287 -0.000001189 -0.000001706 33 1 0.000000221 -0.000001262 0.000001263 34 1 0.000000383 -0.000002156 0.000000911 35 1 -0.000000235 0.000001797 -0.000002143 36 1 -0.000000146 0.000001375 -0.000002403 37 1 0.000000034 0.000000594 -0.000003533 38 1 -0.000000314 0.000001396 0.000001600 39 1 -0.000000525 0.000002554 0.000000699 40 1 0.000000244 -0.000001291 -0.000000244 41 1 -0.000000616 0.000003073 0.000000765 42 1 0.000000355 -0.000002583 0.000003236 43 1 0.000000609 -0.000003301 -0.000002059 44 1 -0.000000438 0.000001116 0.000005432 45 1 0.000000507 -0.000002273 -0.000002028 46 1 -0.000000274 0.000001638 -0.000000566 47 1 0.000000271 -0.000001155 -0.000001654 48 1 -0.000000514 0.000002794 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005432 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000096 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -2.50D-11 DEPred=-1.53D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.01707454D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50512 0.49488 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 -0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 -0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 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R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 -0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 0.00000 -0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 -0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 -0.00000 0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 -0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 -0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 0.00162 D80 -3.13980 0.00000 -0.00000 0.00000 0.00000 -3.13980 D81 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14096 0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D83 3.13258 -0.00000 0.00000 0.00000 0.00000 3.13258 D84 -0.00782 -0.00000 0.00000 0.00000 0.00000 -0.00782 D85 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D86 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D87 3.13832 -0.00000 -0.00000 0.00000 0.00000 3.13832 D88 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D89 -3.03098 0.00000 0.00001 0.00000 0.00001 -3.03097 D90 0.11133 0.00000 0.00000 0.00000 0.00001 0.11133 D91 0.11596 0.00000 0.00001 0.00000 0.00001 0.11597 D92 -3.02492 0.00000 0.00001 0.00000 0.00001 -3.02491 D93 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D94 0.00160 -0.00000 -0.00000 0.00000 0.00000 0.00160 D95 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D96 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D97 3.14100 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 -0.00000 0.00000 -0.00000 0.00000 -0.00176 D100 3.13832 -0.00000 0.00000 0.00000 0.00000 3.13832 D101 -3.13575 -0.00000 0.00000 -0.00000 0.00000 -3.13575 D102 0.01326 0.00000 0.00000 -0.00000 0.00000 0.01326 D103 0.00513 -0.00000 0.00000 -0.00000 0.00000 0.00513 D104 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D105 3.13684 -0.00000 -0.00000 0.00000 0.00000 3.13684 D106 -0.00300 0.00000 -0.00000 0.00000 -0.00000 -0.00300 D107 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D108 3.13929 0.00000 -0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 -0.00000 0.00000 -0.00000 -0.00278 D110 -3.14075 0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 -0.00000 -0.00000 -0.00000 3.13150 D112 -0.00646 -0.00000 -0.00000 -0.00000 -0.00000 -0.00646 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 0.00000 -0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.992612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743813 2.565067 2 9 0 -3.543917 -1.092390 1.743307 3 9 0 -7.012259 -1.094054 -1.394661 4 8 0 -0.864936 0.257841 -1.278700 5 7 0 -2.114349 2.041052 0.697279 6 7 0 1.541058 -1.028285 0.241959 7 7 0 -1.823951 2.732785 -0.429204 8 7 0 -3.466241 3.759419 0.714485 9 7 0 8.629819 0.991767 -1.645816 10 6 0 -1.554006 -0.222498 -0.148053 11 6 0 -0.891252 -1.574422 0.258628 12 6 0 -1.417111 0.803484 1.000078 13 6 0 -3.033841 -0.459024 -0.479764 14 6 0 -0.807061 -2.534084 -0.932209 15 6 0 0.474440 -1.399992 0.874068 16 6 0 -3.958614 -0.880209 0.471243 17 6 0 -3.520148 -0.263891 -1.771322 18 6 0 2.646802 -0.984808 1.067095 19 6 0 -5.295197 -1.101248 0.199444 20 6 0 -4.854829 -0.472606 -2.096983 21 6 0 -3.096000 2.667821 1.360344 22 6 0 2.403128 -1.339557 2.362629 23 6 0 -5.719285 -0.887645 -1.100517 24 6 0 3.942759 -0.568976 0.499845 25 6 0 -2.662317 3.750477 -0.374507 26 6 0 5.123742 -0.629114 1.248042 27 6 0 4.000771 -0.101236 -0.816948 28 6 0 6.329858 -0.228336 0.701864 29 6 0 5.202483 0.301182 -1.373896 30 6 0 6.374312 0.240222 -0.615018 31 6 0 7.622256 0.655932 -1.185741 32 1 0 -1.536905 -2.014339 1.022446 33 1 0 -0.359608 1.030092 1.143012 34 1 0 -1.830303 0.414700 1.928990 35 1 0 -0.148687 -2.126424 -1.698761 36 1 0 -1.794586 -2.698517 -1.367343 37 1 0 -0.410359 -3.498494 -0.607880 38 1 0 -1.055018 1.212124 -1.357847 39 1 0 -2.820808 0.053039 -2.534422 40 1 0 -5.976131 -1.427367 0.974979 41 1 0 -5.224461 -0.319183 -3.103422 42 1 0 -3.498483 2.302283 2.294186 43 1 0 3.089272 -1.380396 3.194723 44 1 0 -2.688813 4.508218 -1.144550 45 1 0 5.108276 -0.998589 2.266786 46 1 0 3.087384 -0.056790 -1.396411 47 1 0 7.239439 -0.279298 1.288880 48 1 0 5.237973 0.663968 -2.394624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417489 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623903 4.258238 6.295288 0.000000 5 N 5.099303 3.599486 6.180180 2.940301 0.000000 6 N 2.557119 5.302370 8.708736 3.123353 4.794805 7 N 5.967993 4.723352 6.518845 2.786880 1.353436 8 N 7.173853 4.960299 6.370161 4.795896 2.186479 9 N 9.346069 12.807409 15.782533 9.530152 11.046640 10 C 3.869295 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077866 6.358525 2.391914 3.841879 12 C 3.690881 2.944492 6.375038 2.407375 1.452379 13 C 5.021825 2.367145 4.131357 2.419989 2.912263 14 C 3.907879 4.089896 6.386864 2.813939 5.029524 15 C 1.747039 4.122789 7.828882 3.029315 4.309741 16 C 5.222601 1.354674 3.584979 3.732063 3.462105 17 C 6.261436 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228470 9.968432 4.402185 5.653420 19 C 6.520803 2.334647 2.342973 4.864077 4.498854 20 C 7.398281 4.104930 2.352437 4.137921 4.651517 21 C 5.973680 3.806111 6.089240 4.213099 1.340199 22 C 1.716439 5.984312 10.140366 5.146961 5.882985 23 C 7.482399 3.586292 1.341979 4.990851 4.980452 24 C 3.982000 7.607265 11.130018 5.192378 6.598469 25 C 7.103086 5.358706 6.590311 4.030713 2.090724 26 C 4.704288 8.694149 12.429102 6.560136 7.734539 27 C 4.972036 8.028674 11.072772 4.900741 6.654095 28 C 6.077263 9.966074 13.533550 7.478240 8.743843 29 C 6.288566 9.389276 12.294187 6.068320 7.800830 30 C 6.761107 10.281479 13.475475 7.269628 8.776245 31 C 8.190990 11.675589 14.740255 8.497032 10.013281 32 H 2.769561 2.323301 6.055480 3.302971 4.109182 33 H 3.307876 3.873642 7.430312 2.591604 2.073604 34 H 3.421670 2.289601 6.338428 3.353478 2.059810 35 H 4.373719 4.944153 6.947438 2.524714 5.193524 36 H 4.778756 3.913560 5.458861 3.100348 5.179617 37 H 3.806137 4.597456 7.070038 3.842746 5.940842 38 H 5.232129 4.595929 6.388155 0.976243 2.456185 39 H 6.478031 4.487078 4.492565 2.333285 3.859427 40 H 6.916147 2.572587 2.607652 5.834664 5.198116 41 H 8.356034 5.187761 2.591623 4.761095 5.448746 42 H 5.871199 3.439381 6.122853 4.886801 2.129362 43 H 2.452215 6.796231 11.098890 6.191211 6.709785 44 H 8.040898 6.359067 7.080974 4.627118 3.131971 45 H 4.434233 8.668522 12.661860 7.058921 7.991815 46 H 4.900544 7.409754 10.152769 3.966571 5.986862 47 H 6.776525 10.823511 14.525017 8.518326 9.655433 48 H 7.110701 9.865540 12.416069 6.217374 8.094003 6 7 8 9 10 6 N 0.000000 7 N 5.091109 0.000000 8 N 6.943950 2.249249 0.000000 9 N 7.608866 10.667362 12.631136 0.000000 10 C 3.221928 2.980875 4.500698 10.364749 0.000000 11 C 2.492925 4.460389 5.940390 10.043059 1.559592 12 C 3.561024 2.435276 3.608053 10.391199 1.545828 13 C 4.666331 3.413801 4.405504 11.811243 1.534891 14 C 3.026510 5.387670 7.027875 10.099286 2.552696 15 C 1.294373 4.905197 6.494147 8.864567 2.558479 16 C 5.506440 4.292005 4.672017 12.901739 2.568706 17 C 5.500310 3.695731 4.729606 12.215324 2.549986 18 C 1.380366 6.003919 7.746052 6.860265 4.438974 19 C 6.836777 5.210044 5.218854 14.201823 3.858688 20 C 6.832774 4.716168 5.267122 13.571429 3.841395 21 C 6.034426 2.196545 1.321286 12.220515 3.606516 22 C 2.310259 6.499731 7.947668 7.763658 4.817702 23 C 7.384755 5.360206 5.474089 14.481932 4.324253 24 C 2.458788 6.709673 8.583377 5.385937 5.545651 25 C 6.394135 1.319677 1.353617 11.693547 4.130880 26 C 3.742615 7.898478 9.660834 4.826412 6.834232 27 C 2.833883 6.489177 8.544368 4.828019 5.596219 28 C 4.876888 8.748266 10.576668 3.505721 7.929546 29 C 4.217168 7.495059 9.563865 3.506777 6.886731 30 C 5.069898 8.570818 10.535123 2.591270 7.955526 31 C 6.469612 9.701365 11.670358 1.157428 9.276433 32 H 3.324954 4.972411 6.095364 10.932455 2.140340 33 H 2.943016 2.741409 4.157406 9.412164 2.159262 34 H 4.036627 3.306757 3.916435 11.069165 2.190085 35 H 2.797774 5.294355 7.174474 9.316012 2.829231 36 H 4.062763 5.511806 6.988089 11.061825 2.770418 37 H 3.260704 6.392105 7.985260 10.147147 3.500217 38 H 3.783969 1.940630 4.073975 9.691623 1.941837 39 H 5.282370 3.550593 4.970839 11.523355 2.715781 40 H 7.563380 6.043111 5.768029 15.035111 4.718909 41 H 7.580676 5.294281 5.856855 13.992294 4.713363 42 H 6.379757 3.225871 2.149358 12.819391 4.014978 43 H 3.352575 7.361444 8.691607 7.730177 5.837371 44 H 7.104018 2.100444 2.149676 11.862888 4.965930 45 H 4.101933 8.321496 9.928274 5.627721 7.128799 46 H 2.453402 5.730483 7.872061 5.646261 4.809195 47 H 5.841966 9.704097 11.456559 3.487292 8.910257 48 H 4.845872 7.616670 9.747396 3.488952 7.208598 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077196 0.000000 15 C 1.508081 2.906742 3.876380 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825868 4.481563 17 C 3.570613 3.639054 1.393805 3.635757 4.923977 18 C 3.676832 4.440481 5.910916 4.280963 2.220089 19 C 4.429687 4.394152 2.446938 4.845310 5.816621 20 C 4.740553 4.799802 2.435483 4.689437 6.171572 21 C 4.906253 2.534603 3.628640 6.128203 5.434299 22 C 3.915983 4.587308 6.197998 4.752702 2.437069 23 C 5.062494 5.077511 2.789383 5.183535 6.521021 24 C 4.943356 5.555366 7.045898 5.336030 3.586066 25 C 5.647307 3.482067 4.227175 6.576376 6.158369 26 C 6.168687 6.700491 8.340288 6.599760 4.727591 27 C 5.221018 5.785633 7.051772 5.389553 4.120839 28 C 7.358861 7.821069 9.440781 7.676085 5.973973 29 C 6.581537 7.050325 8.319521 6.659462 5.504700 30 C 7.539536 7.976972 9.435072 7.705161 6.302077 31 C 8.918548 9.301061 10.737501 9.016311 7.717571 32 H 1.092618 2.820457 2.629916 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148507 2.583268 34 H 2.761980 1.088466 2.830900 4.234243 3.117339 35 H 2.165059 4.180549 3.548280 1.089608 2.745076 36 H 2.173335 4.243958 2.709037 1.091597 3.443628 37 H 2.164289 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734869 3.778456 3.760829 39 H 3.764697 3.876368 2.128195 3.649037 4.958605 40 H 5.137196 5.075627 3.422139 5.619740 6.451418 41 H 5.626340 5.709203 3.420811 5.397534 7.033210 42 H 5.096076 2.872842 3.941511 6.406546 5.613171 43 H 4.950038 5.467475 7.200229 5.791716 3.496165 44 H 6.496047 4.465614 5.023393 7.292468 6.999137 45 H 6.352844 6.887141 8.609806 6.898009 4.855227 46 H 4.568578 5.174332 6.202535 4.638876 3.713051 47 H 8.297403 8.728785 10.425963 8.646587 6.869733 48 H 7.043972 7.472190 8.564504 6.993471 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633061 6.826976 0.000000 19 C 1.381734 2.781346 7.990102 0.000000 20 C 2.750477 1.389601 8.157709 2.421299 0.000000 21 C 3.758074 4.310704 6.812303 4.515534 4.990880 22 C 6.652827 7.302863 1.365149 8.000024 8.562575 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907552 7.806809 1.474515 9.258153 9.173351 25 C 4.882513 4.336141 7.258642 5.549839 5.060481 26 C 9.118972 9.163339 2.508882 10.482212 10.525472 27 C 8.100496 7.582975 2.482649 9.404685 8.955337 28 C 10.311682 10.155813 3.777638 11.668604 11.532149 29 C 9.419443 8.749945 3.760813 10.707170 10.112919 30 C 10.450104 9.974543 4.269020 11.774563 11.348919 31 C 11.799231 11.195630 5.702845 13.109806 12.561115 32 H 2.730339 3.847397 4.308751 3.954217 4.807952 33 H 4.129571 4.489626 3.619957 5.458294 5.741313 34 H 2.886438 4.124121 4.769272 4.158717 5.113075 35 H 4.558236 3.852408 4.094875 5.580389 5.004145 36 H 3.371893 3.011340 5.346888 4.154560 3.853848 37 H 4.539828 4.635412 4.297720 5.500928 5.579134 38 H 4.019240 2.902834 4.940681 5.075033 4.221753 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634774 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696363 4.807710 7.076387 4.381798 5.368618 43 H 7.572333 8.342219 2.208861 8.907803 9.588273 44 H 5.767002 4.884361 7.970789 6.329744 5.514287 45 H 9.243727 9.554884 2.738303 10.607390 10.889565 46 H 7.335682 6.621399 2.669118 8.596820 7.983887 47 H 11.243932 11.186322 4.651800 12.608711 12.560763 48 H 9.755762 8.829163 4.627757 10.990581 10.160958 21 22 23 24 25 21 C 0.000000 22 C 6.877795 0.000000 23 C 5.057550 8.841448 0.000000 24 C 7.794963 2.536577 9.798868 0.000000 25 C 2.090439 7.684992 5.602172 7.940353 0.000000 26 C 8.857006 3.024694 11.097469 1.399334 9.079438 27 C 7.922906 3.767706 9.755939 1.398602 7.708968 28 C 9.882719 4.405923 12.201030 2.419729 9.891853 29 C 9.052175 4.948741 10.989680 2.419707 8.645894 30 C 9.974072 5.208876 12.155776 2.794668 9.697443 31 C 11.198717 6.619079 13.430808 4.228510 10.770643 32 H 4.946472 4.216074 4.823766 5.691125 6.037478 33 H 3.196440 3.838674 6.118601 4.634766 3.873736 34 H 2.646111 4.602977 5.098843 6.028128 4.138328 35 H 6.405433 4.860639 5.737947 4.898922 6.527630 36 H 6.158859 5.777566 4.330557 6.398317 6.582417 37 H 7.007854 4.626083 5.936659 5.362720 7.594298 38 H 3.697732 5.684346 5.121585 5.621487 3.161266 39 H 4.699152 7.294515 3.367809 7.439054 4.285021 40 H 5.021377 8.493837 2.159851 9.967296 6.293850 41 H 5.777348 9.439226 2.140006 9.853114 5.529348 42 H 1.080589 6.935178 5.160583 8.175322 3.149344 43 H 7.616469 1.079278 9.812368 2.940954 8.493882 44 H 3.134861 8.510266 6.188783 8.512325 1.080665 45 H 9.031852 2.728236 11.339627 2.159880 9.482204 46 H 7.297770 4.030395 8.850723 2.142379 6.971272 47 H 10.747647 5.066260 13.191203 3.402144 10.818998 48 H 9.357902 5.889136 11.141981 3.402306 8.719060 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140781 8.073323 7.518207 8.387591 33 H 5.729845 4.912663 6.821086 6.148414 7.004302 34 H 7.064841 6.465895 8.276930 7.770587 8.591748 35 H 6.222868 4.700742 7.165004 5.885051 7.023177 36 H 7.680229 6.374556 8.740138 7.612963 8.713958 37 H 6.504157 5.571637 7.605254 6.821167 7.746600 38 H 6.953984 5.251523 7.800881 6.323479 7.529365 39 H 8.825432 7.036154 9.710171 8.110585 9.395179 40 H 11.131889 10.222926 12.367281 11.552771 12.563534 41 H 11.230165 9.506859 12.165145 10.587600 11.875884 42 H 9.166803 8.467283 10.273063 9.652256 10.497031 43 H 2.914285 4.308199 4.247703 5.307131 5.285074 44 H 9.651564 8.130493 10.352807 8.945630 10.031771 45 H 1.083786 3.397238 2.129445 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323055 3.266362 0.000000 34 H 9.955431 2.609240 1.777474 0.000000 35 H 8.269960 3.056907 4.252499 4.737691 0.000000 36 H 9.998110 2.499119 4.718428 4.534227 1.773728 37 H 9.061792 2.475840 4.855542 4.874940 1.772307 38 H 8.696784 4.038326 2.602119 3.469906 3.476141 39 H 10.547038 4.309730 4.531629 4.586279 3.548045 40 H 13.925695 4.478116 6.132917 4.635864 6.449549 41 H 13.025608 5.787436 6.596933 6.114251 5.568005 42 H 11.768228 4.909006 3.577179 2.545420 6.839460 43 H 6.624427 5.149969 4.681319 5.387640 5.914991 44 H 11.007267 6.968968 4.770271 5.190431 7.125858 45 H 4.580118 6.836561 5.939376 7.089103 6.680811 46 H 4.595369 5.573771 4.417209 5.955186 3.853174 47 H 2.673005 8.950171 7.712412 9.118750 8.180603 48 H 2.673250 8.046656 6.631880 8.289530 6.106277 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979970 4.813311 0.000000 39 H 3.160105 4.704808 2.417814 0.000000 40 H 4.958591 6.145961 6.051970 4.946065 0.000000 41 H 4.520978 6.285804 4.772440 2.497970 4.292602 42 H 6.427913 7.183837 4.527285 5.369712 4.667905 43 H 6.811898 5.585118 6.679984 8.355052 9.333328 44 H 7.265418 8.341870 3.684971 4.668810 7.108447 45 H 7.984119 6.705861 7.484078 9.328875 11.167664 46 H 5.550963 4.970042 4.332566 6.017796 9.468331 47 H 9.722229 8.513538 8.833319 10.767389 13.269058 48 H 7.862474 7.240318 6.401338 8.083115 11.894707 41 42 43 44 45 41 H 0.000000 42 H 6.243817 0.000000 43 H 10.483843 7.600764 0.000000 44 H 5.794004 4.164927 9.321551 0.000000 45 H 11.664741 9.218070 2.254600 10.136900 0.000000 46 H 8.489376 7.909449 4.778121 7.366626 4.288357 47 H 13.215245 11.089553 4.697716 11.287696 2.452659 48 H 10.532403 10.049612 6.327491 8.898027 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747195 0.0627365 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4850898809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1626 725. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002695 -0.000002066 2 9 0.000000388 -0.000002028 -0.000000370 3 9 -0.000000190 0.000001190 0.000000327 4 8 -0.000000263 0.000001289 0.000000540 5 7 0.000000056 -0.000000963 0.000002753 6 7 -0.000000198 -0.000000302 -0.000001242 7 7 -0.000000179 0.000000337 0.000003256 8 7 0.000000142 -0.000000963 0.000004779 9 7 -0.000000444 0.000002062 -0.000000537 10 6 0.000000091 0.000000029 0.000000173 11 6 0.000000233 -0.000000334 -0.000001283 12 6 0.000000200 -0.000001197 0.000001221 13 6 -0.000000019 0.000000406 0.000000190 14 6 -0.000000059 0.000000957 -0.000002431 15 6 0.000000185 -0.000000926 -0.000001574 16 6 0.000000106 -0.000000710 0.000000081 17 6 -0.000000410 0.000001740 0.000000408 18 6 0.000000368 -0.000000995 -0.000001525 19 6 0.000000030 -0.000000453 -0.000000057 20 6 -0.000000409 0.000002012 0.000000574 21 6 0.000000086 -0.000001438 0.000003508 22 6 0.000000522 -0.000002489 -0.000001690 23 6 -0.000000204 0.000000927 0.000000239 24 6 0.000000148 -0.000000381 -0.000001324 25 6 -0.000000374 0.000000371 0.000004723 26 6 0.000000313 -0.000001124 -0.000001571 27 6 -0.000000137 0.000001006 -0.000000857 28 6 0.000000135 -0.000000514 -0.000001353 29 6 -0.000000332 0.000001628 -0.000000628 30 6 -0.000000202 0.000000875 -0.000000897 31 6 -0.000000077 0.000001601 -0.000000789 32 1 0.000000296 -0.000001159 -0.000001769 33 1 0.000000167 -0.000001250 0.000001261 34 1 0.000000352 -0.000002146 0.000000891 35 1 -0.000000262 0.000001772 -0.000002141 36 1 -0.000000171 0.000001358 -0.000002437 37 1 0.000000010 0.000000623 -0.000003562 38 1 -0.000000331 0.000001384 0.000001592 39 1 -0.000000484 0.000002570 0.000000711 40 1 0.000000259 -0.000001301 -0.000000239 41 1 -0.000000596 0.000003073 0.000000805 42 1 0.000000382 -0.000002608 0.000003243 43 1 0.000000745 -0.000003299 -0.000001945 44 1 -0.000000392 0.000001071 0.000005438 45 1 0.000000486 -0.000002228 -0.000001966 46 1 -0.000000277 0.000001580 -0.000000583 47 1 0.000000275 -0.000001092 -0.000001635 48 1 -0.000000495 0.000002734 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005438 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000049 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 1.36D-12 DEPred=-9.99D-12 R=-1.37D-01 Trust test=-1.37D-01 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-3.16004673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82109 0.17891 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 -0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 0.00000 -0.00000 2.61592 R46 2.04582 0.00000 -0.00000 0.00000 0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 -0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 -0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 -0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 0.00000 -0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 0.00000 -0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 -0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 -0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94246 -0.00000 -0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 -0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 -0.00000 -0.00000 -0.00000 -0.00000 1.89921 A34 1.89635 -0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 -0.00000 -0.00000 0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.441798D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747300 -1.743827 2.565063 2 9 0 -3.543915 -1.092392 1.743309 3 9 0 -7.012265 -1.094048 -1.394651 4 8 0 -0.864938 0.257829 -1.278707 5 7 0 -2.114339 2.041050 0.697271 6 7 0 1.541054 -1.028291 0.241958 7 7 0 -1.823945 2.732776 -0.429217 8 7 0 -3.466207 3.759435 0.714488 9 7 0 8.629810 0.991794 -1.645806 10 6 0 -1.554006 -0.222506 -0.148058 11 6 0 -0.891255 -1.574430 0.258624 12 6 0 -1.417107 0.803478 1.000071 13 6 0 -3.033844 -0.459028 -0.479764 14 6 0 -0.807065 -2.534093 -0.932212 15 6 0 0.474437 -1.400001 0.874065 16 6 0 -3.958615 -0.880210 0.471245 17 6 0 -3.520153 -0.263895 -1.771321 18 6 0 2.646798 -0.984813 1.067094 19 6 0 -5.295200 -1.101246 0.199449 20 6 0 -4.854836 -0.472607 -2.096979 21 6 0 -3.095973 2.667834 1.360346 22 6 0 2.403124 -1.339566 2.362628 23 6 0 -5.719290 -0.887643 -1.100511 24 6 0 3.942755 -0.568976 0.499846 25 6 0 -2.662297 3.750479 -0.374514 26 6 0 5.123737 -0.629111 1.248044 27 6 0 4.000766 -0.101232 -0.816945 28 6 0 6.329852 -0.228327 0.701869 29 6 0 5.202476 0.301193 -1.373891 30 6 0 6.374305 0.240235 -0.615012 31 6 0 7.622248 0.655952 -1.185733 32 1 0 -1.536909 -2.014346 1.022443 33 1 0 -0.359603 1.030081 1.143004 34 1 0 -1.830300 0.414697 1.928984 35 1 0 -0.148688 -2.126434 -1.698763 36 1 0 -1.794589 -2.698523 -1.367348 37 1 0 -0.410366 -3.498504 -0.607882 38 1 0 -1.055019 1.212112 -1.357856 39 1 0 -2.820814 0.053032 -2.534424 40 1 0 -5.976133 -1.427362 0.974986 41 1 0 -5.224470 -0.319183 -3.103417 42 1 0 -3.498450 2.302305 2.294194 43 1 0 3.089268 -1.380406 3.194721 44 1 0 -2.688792 4.508217 -1.144559 45 1 0 5.108272 -0.998589 2.266788 46 1 0 3.087379 -0.056788 -1.396409 47 1 0 7.239432 -0.279287 1.288885 48 1 0 5.237967 0.663982 -2.394618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417485 0.000000 3 F 8.735697 4.677205 0.000000 4 O 4.623906 4.258239 6.295288 0.000000 5 N 5.099305 3.599492 6.180183 2.940301 0.000000 6 N 2.557119 5.302366 8.708737 3.123352 4.794795 7 N 5.967996 4.723354 6.518843 2.786878 1.353436 8 N 7.173852 4.960316 6.370188 4.795902 2.186479 9 N 9.346069 12.807401 15.782533 9.530147 11.046614 10 C 3.869296 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077865 6.358526 2.391914 3.841879 12 C 3.690883 2.944493 6.375038 2.407375 1.452379 13 C 5.021825 2.367145 4.131357 2.419989 2.912266 14 C 3.907877 4.089898 6.386869 2.813936 5.029524 15 C 1.747038 4.122785 7.828882 3.029316 4.309739 16 C 5.222599 1.354674 3.584979 3.732064 3.462109 17 C 6.261436 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228465 9.968432 4.402185 5.653410 19 C 6.520801 2.334647 2.342973 4.864077 4.498858 20 C 7.398281 4.104931 2.352436 4.137920 4.651519 21 C 5.973679 3.806129 6.089262 4.213104 1.340199 22 C 1.716439 5.984307 10.140364 5.146963 5.882980 23 C 7.482397 3.586292 1.341979 4.990851 4.980455 24 C 3.982000 7.607259 11.130017 5.192376 6.598454 25 C 7.103088 5.358715 6.590322 4.030715 2.090724 26 C 4.704288 8.694142 12.429101 6.560134 7.734523 27 C 4.972036 8.028668 11.072772 4.900737 6.654076 28 C 6.077263 9.966067 13.533550 7.478238 8.743823 29 C 6.288566 9.389269 12.294187 6.068316 7.800807 30 C 6.761107 10.281472 13.475475 7.269625 8.776223 31 C 8.190990 11.675581 14.740255 8.497027 10.013257 32 H 2.769560 2.323300 6.055479 3.302971 4.109185 33 H 3.307877 3.873643 7.430312 2.591606 2.073604 34 H 3.421672 2.289601 6.338425 3.353478 2.059810 35 H 4.373716 4.944155 6.947446 2.524712 5.193523 36 H 4.778755 3.913564 5.458867 3.100343 5.179618 37 H 3.806134 4.597456 7.070042 3.842744 5.940842 38 H 5.232134 4.595930 6.388154 0.976243 2.456185 39 H 6.478033 4.487078 4.492565 2.333285 3.859426 40 H 6.916143 2.572587 2.607652 5.834665 5.198121 41 H 8.356034 5.187761 2.591623 4.761094 5.448747 42 H 5.871196 3.439405 6.122883 4.886808 2.129362 43 H 2.452215 6.796225 11.098888 6.191213 6.709780 44 H 8.040900 6.359075 7.080984 4.627119 3.131972 45 H 4.434233 8.668516 12.661859 7.058920 7.991801 46 H 4.900544 7.409748 10.152770 3.966567 5.986843 47 H 6.776525 10.823504 14.525016 8.518324 9.655413 48 H 7.110701 9.865533 12.416070 6.217368 8.093979 6 7 8 9 10 6 N 0.000000 7 N 5.091102 0.000000 8 N 6.943938 2.249248 0.000000 9 N 7.608866 10.667338 12.631091 0.000000 10 C 3.221925 2.980873 4.500705 10.364742 0.000000 11 C 2.492925 4.460387 5.940396 10.043059 1.559592 12 C 3.561016 2.435276 3.608054 10.391182 1.545828 13 C 4.666330 3.413799 4.405520 11.811239 1.534891 14 C 3.026512 5.387667 7.027884 10.099292 2.552696 15 C 1.294373 4.905196 6.494145 8.864567 2.558478 16 C 5.506438 4.292005 4.672037 12.901734 2.568706 17 C 5.500310 3.695727 4.729624 12.215323 2.549987 18 C 1.380366 6.003912 7.746035 6.860265 4.438971 19 C 6.836776 5.210043 5.218879 14.201819 3.858688 20 C 6.832775 4.716164 5.267145 13.571429 3.841395 21 C 6.034415 2.196545 1.321286 12.220476 3.606523 22 C 2.310259 6.499729 7.947656 7.763658 4.817702 23 C 7.384755 5.360203 5.474115 14.481930 4.324253 24 C 2.458788 6.709660 8.583352 5.385937 5.545647 25 C 6.394125 1.319677 1.353617 11.693511 4.130883 26 C 3.742615 7.898466 9.660805 4.826412 6.834228 27 C 2.833883 6.489159 8.544339 4.828019 5.596214 28 C 4.876889 8.748250 10.576634 3.505721 7.929542 29 C 4.217168 7.495038 9.563830 3.506777 6.886725 30 C 5.069898 8.570798 10.535085 2.591270 7.955520 31 C 6.469613 9.701343 11.670316 1.157428 9.276427 32 H 3.324954 4.972411 6.095373 10.932456 2.140340 33 H 2.943005 2.741413 4.157402 9.412145 2.159262 34 H 4.036620 3.306757 3.916435 11.069149 2.190084 35 H 2.797775 5.294351 7.174481 9.316017 2.829231 36 H 4.062765 5.511802 6.988102 11.061830 2.770417 37 H 3.260709 6.392102 7.985268 10.147159 3.500217 38 H 3.783967 1.940627 4.073978 9.691613 1.941836 39 H 5.282372 3.550587 4.970853 11.523355 2.715781 40 H 7.563378 6.043112 5.768054 15.035106 4.718910 41 H 7.580678 5.294277 5.856877 13.992296 4.713363 42 H 6.379745 3.225871 2.149358 12.819349 4.014987 43 H 3.352576 7.361444 8.691593 7.730177 5.837371 44 H 7.104009 2.100444 2.149676 11.862851 4.965933 45 H 4.101933 8.321487 9.928249 5.627721 7.128796 46 H 2.453402 5.730465 7.872035 5.646261 4.809189 47 H 5.841967 9.704082 11.456523 3.487292 8.910252 48 H 4.845872 7.616646 9.747359 3.488951 7.208591 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904517 3.077198 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152117 3.094144 1.391767 3.825871 4.481561 17 C 3.570614 3.639053 1.393805 3.635761 4.923978 18 C 3.676832 4.440473 5.910915 4.280965 2.220089 19 C 4.429688 4.394152 2.446938 4.845314 5.816620 20 C 4.740554 4.799801 2.435483 4.689441 6.171573 21 C 4.906259 2.534603 3.628655 6.128212 5.434296 22 C 3.915983 4.587305 6.197997 4.752702 2.437069 23 C 5.062494 5.077511 2.789383 5.183540 6.521021 24 C 4.943357 5.555355 7.045896 5.336034 3.586066 25 C 5.647310 3.482068 4.227183 6.576379 6.158368 26 C 6.168687 6.700480 8.340286 6.599763 4.727592 27 C 5.221018 5.785619 7.051769 5.389558 4.120839 28 C 7.358862 7.821056 9.440777 7.676090 5.973974 29 C 6.581537 7.050310 8.319517 6.659468 5.504701 30 C 7.539537 7.976956 9.435069 7.705166 6.302077 31 C 8.918548 9.301045 10.737498 9.016317 7.717572 32 H 1.092618 2.820459 2.629916 2.150230 2.108304 33 H 2.801474 1.090914 3.464447 4.148504 2.583263 34 H 2.761980 1.088466 2.830898 4.234244 3.117337 35 H 2.165059 4.180548 3.548285 1.089608 2.745075 36 H 2.173335 4.243958 2.709039 1.091597 3.443628 37 H 2.164290 4.701712 4.017146 1.092084 2.717123 38 H 3.225623 2.420312 2.734868 3.778453 3.760830 39 H 3.764698 3.876367 2.128195 3.649039 4.958607 40 H 5.137196 5.075628 3.422139 5.619744 6.451417 41 H 5.626341 5.709203 3.420811 5.397539 7.033212 42 H 5.096085 2.872842 3.941531 6.406559 5.613168 43 H 4.950038 5.467472 7.200228 5.791716 3.496165 44 H 6.496049 4.465614 5.023399 7.292470 6.999136 45 H 6.352844 6.887131 8.609804 6.898012 4.855227 46 H 4.568578 5.174318 6.202532 4.638880 3.713051 47 H 8.297404 8.728772 10.425960 8.646591 6.869734 48 H 7.043972 7.472173 8.564500 6.993477 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633058 6.826977 0.000000 19 C 1.381734 2.781346 7.990100 0.000000 20 C 2.750477 1.389601 8.157709 2.421299 0.000000 21 C 3.758094 4.310720 6.812287 4.515556 4.990898 22 C 6.652824 7.302864 1.365149 8.000021 8.562575 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907548 7.806809 1.474515 9.258150 9.173352 25 C 4.882522 4.336148 7.258630 5.549851 5.060490 26 C 9.118968 9.163339 2.508882 10.482209 10.525473 27 C 8.100492 7.582975 2.482649 9.404683 8.955338 28 C 10.311677 10.155813 3.777638 11.668601 11.532149 29 C 9.419439 8.749945 3.760813 10.707167 10.112920 30 C 10.450100 9.974542 4.269020 11.774560 11.348919 31 C 11.799226 11.195630 5.702845 13.109802 12.561115 32 H 2.730338 3.847396 4.308751 3.954216 4.807951 33 H 4.129571 4.489626 3.619946 5.458294 5.741313 34 H 2.886436 4.124118 4.769265 4.158714 5.113072 35 H 4.558240 3.852414 4.094876 5.580394 5.004153 36 H 3.371898 3.011342 5.346890 4.154566 3.853852 37 H 4.539829 4.635414 4.297725 5.500930 5.579138 38 H 4.019240 2.902832 4.940679 5.075033 4.221752 39 H 3.346577 1.082517 6.628940 3.863807 2.145902 40 H 2.150235 3.863638 8.634771 1.082349 3.406734 41 H 3.833451 2.163846 8.932697 3.394930 1.083091 42 H 3.696389 4.807730 7.076368 4.381829 5.368642 43 H 7.572329 8.342219 2.208861 8.907799 9.588273 44 H 5.767011 4.884367 7.970778 6.329754 5.514295 45 H 9.243723 9.554884 2.738303 10.607386 10.889565 46 H 7.335679 6.621400 2.669118 8.596818 7.983889 47 H 11.243927 11.186321 4.651801 12.608707 12.560763 48 H 9.755758 8.829163 4.627757 10.990578 10.160959 21 22 23 24 25 21 C 0.000000 22 C 6.877783 0.000000 23 C 5.057572 8.841447 0.000000 24 C 7.794940 2.536577 9.798867 0.000000 25 C 2.090439 7.684985 5.602183 7.940334 0.000000 26 C 8.856979 3.024694 11.097467 1.399334 9.079417 27 C 7.922880 3.767706 9.755939 1.398602 7.708945 28 C 9.882688 4.405923 12.201029 2.419729 9.891827 29 C 9.052144 4.948741 10.989679 2.419707 8.645865 30 C 9.974038 5.208876 12.155775 2.794668 9.697413 31 C 11.198680 6.619079 13.430807 4.228510 10.770609 32 H 4.946481 4.216074 4.823765 5.691126 6.037483 33 H 3.196435 3.838668 6.118601 4.634751 3.873735 34 H 2.646111 4.602974 5.098841 6.028118 4.138329 35 H 6.405439 4.860638 5.737954 4.898925 6.527631 36 H 6.158872 5.777567 4.330562 6.398320 6.582421 37 H 7.007862 4.626085 5.936662 5.362728 7.594301 38 H 3.697735 5.684349 5.121584 5.621483 3.161267 39 H 4.699163 7.294517 3.367809 7.439056 4.285026 40 H 5.021400 8.493833 2.159851 9.967292 6.293862 41 H 5.777366 9.439227 2.140006 9.853116 5.529357 42 H 1.080589 6.935163 5.160613 8.175296 3.149344 43 H 7.616455 1.079278 9.812366 2.940954 8.493876 44 H 3.134861 8.510261 6.188793 8.512307 1.080665 45 H 9.031829 2.728236 11.339625 2.159880 9.482186 46 H 7.297747 4.030395 8.850723 2.142379 6.971250 47 H 10.747615 5.066260 13.191202 3.402144 10.818972 48 H 9.357870 5.889136 11.141980 3.402306 8.719028 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806906 6.140781 8.073324 7.518208 8.387592 33 H 5.729831 4.912645 6.821070 6.148395 7.004284 34 H 7.064831 6.465882 8.276918 7.770573 8.591734 35 H 6.222870 4.700746 7.165007 5.885055 7.023182 36 H 7.680233 6.374559 8.740141 7.612967 8.713962 37 H 6.504165 5.571647 7.605264 6.821178 7.746611 38 H 6.953980 5.251516 7.800875 6.323470 7.529357 39 H 8.825433 7.036156 9.710172 8.110586 9.395180 40 H 11.131885 10.222922 12.367277 11.552767 12.563530 41 H 11.230167 9.506862 12.165147 10.587602 11.875886 42 H 9.166773 8.467255 10.273028 9.652223 10.496995 43 H 2.914285 4.308199 4.247703 5.307131 5.285074 44 H 9.651544 8.130470 10.352781 8.945600 10.031740 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323036 3.266362 0.000000 34 H 9.955417 2.609242 1.777474 0.000000 35 H 8.269965 3.056907 4.252495 4.737691 0.000000 36 H 9.998115 2.499119 4.718426 4.534228 1.773728 37 H 9.061804 2.475840 4.855539 4.874940 1.772307 38 H 8.696775 4.038326 2.602122 3.469906 3.476139 39 H 10.547039 4.309730 4.531629 4.586276 3.548051 40 H 13.925690 4.478115 6.132917 4.635863 6.449554 41 H 13.025611 5.787435 6.596934 6.114248 5.568013 42 H 11.768189 4.909019 3.577171 2.545420 6.839469 43 H 6.624427 5.149969 4.681314 5.387637 5.914990 44 H 11.007233 6.968971 4.770272 5.190431 7.125859 45 H 4.580118 6.836562 5.939364 7.089095 6.680812 46 H 4.595369 5.573770 4.417192 5.955175 3.853179 47 H 2.673005 8.950172 7.712397 9.118738 8.180606 48 H 2.673250 8.046657 6.631861 8.289516 6.106283 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979965 4.813309 0.000000 39 H 3.160105 4.704810 2.417811 0.000000 40 H 4.958597 6.145963 6.051970 4.946065 0.000000 41 H 4.520982 6.285807 4.772438 2.497970 4.292602 42 H 6.427932 7.183849 4.527289 5.369727 4.667937 43 H 6.811899 5.585120 6.679987 8.355054 9.333323 44 H 7.265421 8.341872 3.684972 4.668814 7.108458 45 H 7.984122 6.705867 7.484076 9.328877 11.167659 46 H 5.550966 4.970051 4.332557 6.017797 9.468328 47 H 9.722233 8.513548 8.833314 10.767390 13.269053 48 H 7.862478 7.240330 6.401327 8.083115 11.894704 41 42 43 44 45 41 H 0.000000 42 H 6.243841 0.000000 43 H 10.483843 7.600746 0.000000 44 H 5.794012 4.164927 9.321546 0.000000 45 H 11.664743 9.218042 2.254599 10.136883 0.000000 46 H 8.489379 7.909425 4.778122 7.366604 4.288357 47 H 13.215247 11.089516 4.697716 11.287670 2.452659 48 H 10.532406 10.049579 6.327491 8.897994 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747189 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4850812472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3456 3160. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3099 361. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000549 -0.000002733 -0.000001876 2 9 0.000000399 -0.000002017 -0.000000385 3 9 -0.000000209 0.000001180 0.000000312 4 8 -0.000000260 0.000001355 0.000000551 5 7 0.000000122 -0.000000770 0.000002673 6 7 -0.000000093 -0.000000254 -0.000001276 7 7 -0.000000080 0.000000369 0.000003531 8 7 -0.000000157 -0.000001022 0.000004751 9 7 -0.000000295 0.000002069 -0.000000593 10 6 -0.000000027 0.000000099 0.000000146 11 6 0.000000207 -0.000000389 -0.000001363 12 6 0.000000154 -0.000001116 0.000001263 13 6 -0.000000040 0.000000361 0.000000260 14 6 -0.000000105 0.000000968 -0.000002406 15 6 0.000000320 -0.000000868 -0.000001588 16 6 0.000000188 -0.000000682 -0.000000038 17 6 -0.000000375 0.000001722 0.000000445 18 6 0.000000365 -0.000001040 -0.000001508 19 6 0.000000023 -0.000000462 -0.000000078 20 6 -0.000000362 0.000002025 0.000000545 21 6 0.000000114 -0.000001601 0.000003484 22 6 0.000000485 -0.000002441 -0.000001807 23 6 -0.000000222 0.000000902 0.000000327 24 6 0.000000076 -0.000000391 -0.000001304 25 6 -0.000000185 0.000000272 0.000004600 26 6 0.000000288 -0.000001140 -0.000001571 27 6 -0.000000123 0.000001025 -0.000000832 28 6 0.000000201 -0.000000459 -0.000001567 29 6 -0.000000198 0.000001646 -0.000000569 30 6 -0.000000085 0.000000877 -0.000000907 31 6 -0.000000490 0.000001502 -0.000000621 32 1 0.000000260 -0.000001162 -0.000001757 33 1 0.000000175 -0.000001271 0.000001236 34 1 0.000000377 -0.000002124 0.000000899 35 1 -0.000000255 0.000001774 -0.000002147 36 1 -0.000000173 0.000001359 -0.000002430 37 1 0.000000022 0.000000609 -0.000003562 38 1 -0.000000318 0.000001355 0.000001585 39 1 -0.000000515 0.000002574 0.000000711 40 1 0.000000262 -0.000001302 -0.000000231 41 1 -0.000000595 0.000003076 0.000000793 42 1 0.000000352 -0.000002629 0.000003230 43 1 0.000000706 -0.000003315 -0.000001960 44 1 -0.000000417 0.000001098 0.000005431 45 1 0.000000492 -0.000002236 -0.000001969 46 1 -0.000000285 0.000001596 -0.000000579 47 1 0.000000244 -0.000001122 -0.000001635 48 1 -0.000000515 0.000002728 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005431 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000066 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 5.46D-11 DEPred=-4.44D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-9.38453825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30143 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62596 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 -0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 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-0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.419350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747313 -1.743781 2.565082 2 9 0 -3.543931 -1.092393 1.743300 3 9 0 -7.012238 -1.094068 -1.394707 4 8 0 -0.864926 0.257868 -1.278672 5 7 0 -2.114375 2.041057 0.697304 6 7 0 1.541064 -1.028274 0.241966 7 7 0 -1.823960 2.732807 -0.429163 8 7 0 -3.466311 3.759389 0.714485 9 7 0 8.629832 0.991707 -1.645857 10 6 0 -1.554004 -0.222483 -0.148035 11 6 0 -0.891247 -1.574404 0.258644 12 6 0 -1.417127 0.803494 1.000103 13 6 0 -3.033835 -0.459015 -0.479763 14 6 0 -0.807056 -2.534068 -0.932192 15 6 0 0.474446 -1.399971 0.874081 16 6 0 -3.958615 -0.880210 0.471231 17 6 0 -3.520128 -0.263880 -1.771326 18 6 0 2.646811 -0.984795 1.067099 19 6 0 -5.295194 -1.101257 0.199416 20 6 0 -4.854804 -0.472603 -2.097002 21 6 0 -3.096064 2.667794 1.360344 22 6 0 2.403139 -1.339533 2.362636 23 6 0 -5.719269 -0.887652 -1.100548 24 6 0 3.942769 -0.568977 0.499840 25 6 0 -2.662352 3.750478 -0.374483 26 6 0 5.123753 -0.629111 1.248034 27 6 0 4.000780 -0.101254 -0.816959 28 6 0 6.329871 -0.228348 0.701847 29 6 0 5.202492 0.301150 -1.373916 30 6 0 6.374323 0.240192 -0.615041 31 6 0 7.622268 0.655886 -1.185774 32 1 0 -1.536897 -2.014323 1.022464 33 1 0 -0.359628 1.030111 1.143044 34 1 0 -1.830322 0.414702 1.929011 35 1 0 -0.148688 -2.126404 -1.698748 36 1 0 -1.794582 -2.698507 -1.367321 37 1 0 -0.410346 -3.498475 -0.607864 38 1 0 -1.055011 1.212150 -1.357815 39 1 0 -2.820783 0.053058 -2.534418 40 1 0 -5.976134 -1.427383 0.974943 41 1 0 -5.224426 -0.319177 -3.103445 42 1 0 -3.498566 2.302236 2.294170 43 1 0 3.089286 -1.380371 3.194728 44 1 0 -2.688843 4.508226 -1.144518 45 1 0 5.108289 -0.998573 2.266784 46 1 0 3.087391 -0.056810 -1.396420 47 1 0 7.239453 -0.279309 1.288861 48 1 0 5.237981 0.663922 -2.394649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417511 0.000000 3 F 8.735713 4.677205 0.000000 4 O 4.623890 4.258238 6.295287 0.000000 5 N 5.099299 3.599479 6.180177 2.940300 0.000000 6 N 2.557119 5.302384 8.708731 3.123346 4.794826 7 N 5.967980 4.723352 6.518856 2.786886 1.353436 8 N 7.173857 4.960270 6.370112 4.795887 2.186479 9 N 9.346070 12.807434 15.782518 9.530151 11.046697 10 C 3.869291 2.879879 5.666231 1.408511 2.480368 11 C 2.834294 3.077868 6.358524 2.391915 3.841878 12 C 3.690877 2.944490 6.375039 2.407375 1.452378 13 C 5.021830 2.367145 4.131357 2.419988 2.912259 14 C 3.907882 4.089886 6.386846 2.813948 5.029523 15 C 1.747039 4.122802 7.828883 3.029306 4.309747 16 C 5.222616 1.354675 3.584980 3.732063 3.462099 17 C 6.261437 3.611038 3.609139 2.750460 3.658280 18 C 2.535371 6.228492 9.968433 4.402176 5.653443 19 C 6.520821 2.334648 2.342973 4.864077 4.498849 20 C 7.398286 4.104930 2.352436 4.137920 4.651515 21 C 5.973686 3.806080 6.089198 4.213090 1.340199 22 C 1.716439 5.984337 10.140375 5.146948 5.882997 23 C 7.482411 3.586292 1.341978 4.990851 4.980449 24 C 3.982001 7.607288 11.130014 5.192370 6.598504 25 C 7.103080 5.358692 6.590295 4.030710 2.090724 26 C 4.704289 8.694174 12.429101 6.560126 7.734572 27 C 4.972036 8.028694 11.072761 4.900739 6.654142 28 C 6.077264 9.966100 13.533546 7.478233 8.743884 29 C 6.288567 9.389297 12.294173 6.068320 7.800882 30 C 6.761108 10.281503 13.475464 7.269625 8.776295 31 C 8.190991 11.675613 14.740242 8.497029 10.013336 32 H 2.769563 2.323304 6.055489 3.302972 4.109174 33 H 3.307868 3.873644 7.430313 2.591601 2.073604 34 H 3.421672 2.289602 6.338434 3.353478 2.059810 35 H 4.373724 4.944142 6.947408 2.524720 5.193526 36 H 4.778757 3.913539 5.458838 3.100366 5.179615 37 H 3.806141 4.597451 7.070026 3.842751 5.940841 38 H 5.232115 4.595928 6.388157 0.976243 2.456186 39 H 6.478027 4.487078 4.492564 2.333285 3.859427 40 H 6.916168 2.572587 2.607653 5.834664 5.198109 41 H 8.356037 5.187761 2.591623 4.761094 5.448744 42 H 5.871213 3.439335 6.122792 4.886789 2.129362 43 H 2.452215 6.796259 11.098904 6.191197 6.709797 44 H 8.040889 6.359056 7.080963 4.627117 3.131971 45 H 4.434234 8.668549 12.661864 7.058909 7.991839 46 H 4.900545 7.409771 10.152754 3.966572 5.986910 47 H 6.776526 10.823538 14.525015 8.518318 9.655472 48 H 7.110702 9.865559 12.416050 6.217376 8.094061 6 7 8 9 10 6 N 0.000000 7 N 5.091122 0.000000 8 N 6.943975 2.249249 0.000000 9 N 7.608866 10.667405 12.631229 0.000000 10 C 3.221932 2.980880 4.500684 10.364760 0.000000 11 C 2.492924 4.460393 5.940379 10.043057 1.559592 12 C 3.561045 2.435275 3.608053 10.391243 1.545829 13 C 4.666331 3.413809 4.405474 11.811244 1.534891 14 C 3.026504 5.387680 7.027857 10.099270 2.552696 15 C 1.294373 4.905198 6.494154 8.864566 2.558478 16 C 5.506446 4.292010 4.671981 12.901749 2.568706 17 C 5.500301 3.695744 4.729571 12.215309 2.549987 18 C 1.380366 6.003928 7.746088 6.860265 4.438977 19 C 6.836780 5.210051 5.218811 14.201827 3.858688 20 C 6.832765 4.716181 5.267080 13.571409 3.841395 21 C 6.034454 2.196546 1.321286 12.220603 3.606502 22 C 2.310259 6.499728 7.947695 7.763659 4.817702 23 C 7.384751 5.360216 5.474043 14.481921 4.324253 24 C 2.458788 6.709693 8.583431 5.385936 5.545657 25 C 6.394152 1.319677 1.353617 11.693615 4.130875 26 C 3.742615 7.898494 9.660891 4.826412 6.834237 27 C 2.833883 6.489212 8.544432 4.828019 5.596228 28 C 4.876889 8.748290 10.576738 3.505720 7.929553 29 C 4.217167 7.495100 9.563941 3.506777 6.886741 30 C 5.069898 8.570853 10.535201 2.591270 7.955534 31 C 6.469612 9.701405 11.670445 1.157428 9.276443 32 H 3.324953 4.972411 6.095345 10.932454 2.140340 33 H 2.943046 2.741401 4.157415 9.412217 2.159262 34 H 4.036649 3.306756 3.916435 11.069211 2.190086 35 H 2.797771 5.294366 7.174460 9.315998 2.829229 36 H 4.062759 5.511821 6.988062 11.061811 2.770421 37 H 3.260691 6.392113 7.985243 10.147117 3.500217 38 H 3.783967 1.940637 4.073968 9.691633 1.941837 39 H 5.282356 3.550607 4.970811 11.523332 2.715782 40 H 7.563386 6.043116 5.767985 15.035120 4.718909 41 H 7.580662 5.294295 5.856813 13.992264 4.713363 42 H 6.379789 3.225871 2.149358 12.819491 4.014959 43 H 3.352576 7.361440 8.691639 7.730179 5.837372 44 H 7.104033 2.100445 2.149675 11.862953 4.965928 45 H 4.101934 8.321502 9.928323 5.627721 7.128802 46 H 2.453402 5.730524 7.872122 5.646261 4.809205 47 H 5.841967 9.704117 11.456630 3.487292 8.910263 48 H 4.845871 7.616720 9.747478 3.488951 7.208610 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531709 3.904519 3.077187 0.000000 15 C 1.508080 2.906749 3.876380 2.488181 0.000000 16 C 3.152118 3.094143 1.391766 3.825855 4.481570 17 C 3.570612 3.639055 1.393806 3.635748 4.923973 18 C 3.676832 4.440502 5.910919 4.280959 2.220089 19 C 4.429687 4.394153 2.446938 4.845294 5.816627 20 C 4.740551 4.799803 2.435483 4.689423 6.171569 21 C 4.906242 2.534603 3.628609 6.128184 5.434308 22 C 3.915983 4.587319 6.198002 4.752700 2.437069 23 C 5.062493 5.077512 2.789384 5.183519 6.521023 24 C 4.943356 5.555396 7.045900 5.336022 3.586066 25 C 5.647303 3.482066 4.227164 6.576373 6.158372 26 C 6.168687 6.700519 8.340291 6.599753 4.727592 27 C 5.221017 5.785672 7.051772 5.389540 4.120838 28 C 7.358861 7.821102 9.440783 7.676076 5.973974 29 C 6.581535 7.050367 8.319521 6.659447 5.504700 30 C 7.539535 7.977011 9.435074 7.705148 6.302076 31 C 8.918546 9.301103 10.737503 9.016296 7.717571 32 H 1.092618 2.820450 2.629922 2.150229 2.108305 33 H 2.801479 1.090914 3.464446 4.148514 2.583277 34 H 2.761979 1.088466 2.830904 4.234241 3.117350 35 H 2.165059 4.180555 3.548264 1.089608 2.745077 36 H 2.173335 4.243958 2.709027 1.091597 3.443627 37 H 2.164290 4.701713 4.017140 1.092084 2.717120 38 H 3.225623 2.420311 2.734869 3.778463 3.760821 39 H 3.764696 3.876369 2.128195 3.649033 4.958597 40 H 5.137196 5.075627 3.422139 5.619723 6.451427 41 H 5.626338 5.709205 3.420811 5.397521 7.033205 42 H 5.096059 2.872842 3.941470 6.406518 5.613182 43 H 4.950038 5.467486 7.200235 5.791715 3.496165 44 H 6.496046 4.465613 5.023386 7.292469 6.999138 45 H 6.352845 6.887161 8.609810 6.898007 4.855228 46 H 4.568576 5.174373 6.202534 4.638861 3.713050 47 H 8.297403 8.728816 10.425966 8.646578 6.869734 48 H 7.043970 7.472235 8.564503 6.993454 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633072 6.826970 0.000000 19 C 1.381734 2.781346 7.990112 0.000000 20 C 2.750477 1.389601 8.157703 2.421299 0.000000 21 C 3.758037 4.310673 6.812342 4.515493 4.990842 22 C 6.652842 7.302861 1.365149 8.000040 8.562575 23 C 2.360180 2.382279 8.642883 1.383971 1.382926 24 C 7.907563 7.806799 1.474515 9.258161 9.173340 25 C 4.882499 4.336129 7.258663 5.549824 5.060467 26 C 9.118985 9.163330 2.508882 10.482222 10.525463 27 C 8.100504 7.582962 2.482649 9.404688 8.955321 28 C 10.311694 10.155803 3.777638 11.668613 11.532137 29 C 9.419451 8.749931 3.760813 10.707172 10.112900 30 C 10.450114 9.974530 4.269020 11.774568 11.348902 31 C 11.799241 11.195616 5.702845 13.109810 12.561096 32 H 2.730345 3.847404 4.308751 3.954224 4.807960 33 H 4.129572 4.489625 3.619985 5.458295 5.741312 34 H 2.886442 4.124126 4.769298 4.158722 5.113080 35 H 4.558218 3.852385 4.094874 5.580366 5.004118 36 H 3.371872 3.011335 5.346885 4.154535 3.853835 37 H 4.539820 4.635406 4.297709 5.500918 5.579125 38 H 4.019240 2.902836 4.940674 5.075034 4.221755 39 H 3.346577 1.082517 6.628924 3.863807 2.145902 40 H 2.150235 3.863638 8.634788 1.082349 3.406734 41 H 3.833451 2.163846 8.932684 3.394930 1.083091 42 H 3.696310 4.807668 7.076435 4.381738 5.368567 43 H 7.572350 8.342218 2.208862 8.907822 9.588275 44 H 5.766992 4.884354 7.970805 6.329733 5.514279 45 H 9.243742 9.554878 2.738304 10.607404 10.889559 46 H 7.335687 6.621385 2.669118 8.596819 7.983869 47 H 11.243946 11.186312 4.651800 12.608722 12.560752 48 H 9.755767 8.829147 4.627757 10.990579 10.160935 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 5.057509 8.841457 0.000000 24 C 7.795018 2.536578 9.798866 0.000000 25 C 2.090439 7.685001 5.602156 7.940388 0.000000 26 C 8.857064 3.024695 11.097469 1.399334 9.079472 27 C 7.922970 3.767707 9.755931 1.398602 7.709017 28 C 9.882788 4.405925 12.201028 2.419729 9.891897 29 C 9.052248 4.948741 10.989669 2.419708 8.645953 30 C 9.974147 5.208877 12.155769 2.794668 9.697499 31 C 11.198800 6.619080 13.430799 4.228510 10.770706 32 H 4.946451 4.216075 4.823774 5.691125 6.037469 33 H 3.196452 3.838685 6.118601 4.634804 3.873735 34 H 2.646112 4.602995 5.098849 6.028161 4.138328 35 H 6.405419 4.860641 5.737920 4.898917 6.527628 36 H 6.158831 5.777565 4.330535 6.398311 6.582413 37 H 7.007838 4.626079 5.936648 5.362703 7.594295 38 H 3.697726 5.684334 5.121587 5.621486 3.161265 39 H 4.699127 7.294505 3.367809 7.439037 4.285013 40 H 5.021336 8.493858 2.159851 9.967308 6.293834 41 H 5.777312 9.439222 2.140006 9.853097 5.529335 42 H 1.080589 6.935221 5.160525 8.175387 3.149344 43 H 7.616505 1.079278 9.812380 2.940955 8.493893 44 H 3.134861 8.510270 6.188773 8.512354 1.080665 45 H 9.031904 2.728237 11.339631 2.159880 9.482228 46 H 7.297830 4.030395 8.850712 2.142379 6.971323 47 H 10.747717 5.066261 13.191203 3.402144 10.819041 48 H 9.357979 5.889137 11.141966 3.402306 8.719127 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140780 8.073323 7.518206 8.387590 33 H 5.729879 4.912713 6.821126 6.148467 7.004351 34 H 7.064873 6.465934 8.276967 7.770630 8.591790 35 H 6.222865 4.700730 7.164998 5.885037 7.023166 36 H 7.680224 6.374546 8.740130 7.612951 8.713947 37 H 6.504142 5.571612 7.605235 6.821139 7.746574 38 H 6.953979 5.251531 7.800880 6.323490 7.529371 39 H 8.825415 7.036134 9.710152 8.110564 9.395158 40 H 11.131905 10.222932 12.367296 11.552776 12.563544 41 H 11.230149 9.506836 12.165125 10.587572 11.875859 42 H 9.166875 8.467353 10.273145 9.652337 10.497117 43 H 2.914286 4.308200 4.247705 5.307133 5.285077 44 H 9.651591 8.130538 10.352845 8.945685 10.031821 45 H 1.083786 3.397238 2.129445 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792683 0.000000 33 H 8.323106 3.266356 0.000000 34 H 9.955476 2.609231 1.777474 0.000000 35 H 8.269947 3.056907 4.252513 4.737694 0.000000 36 H 9.998098 2.499117 4.718434 4.534220 1.773728 37 H 9.061764 2.475843 4.855548 4.874938 1.772307 38 H 8.696792 4.038325 2.602113 3.469907 3.476147 39 H 10.547015 4.309737 4.531627 4.586283 3.548026 40 H 13.925704 4.478122 6.132918 4.635869 6.449526 41 H 13.025580 5.787444 6.596932 6.114256 5.567976 42 H 11.768323 4.908977 3.577195 2.545420 6.839439 43 H 6.624429 5.149970 4.681328 5.387658 5.914993 44 H 11.007326 6.968962 4.770269 5.190431 7.125859 45 H 4.580118 6.836562 5.939399 7.089130 6.680812 46 H 4.595369 5.573769 4.417263 5.955226 3.853158 47 H 2.673005 8.950171 7.712449 9.118786 8.180598 48 H 2.673250 8.046654 6.631938 8.289575 6.106260 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979987 4.813316 0.000000 39 H 3.160112 4.704806 2.417817 0.000000 40 H 4.958562 6.145950 6.051970 4.946065 0.000000 41 H 4.520969 6.285795 4.772442 2.497970 4.292602 42 H 6.427869 7.183812 4.527277 5.369679 4.667843 43 H 6.811896 5.585114 6.679971 8.355042 9.333353 44 H 7.265421 8.341870 3.684972 4.668806 7.108435 45 H 7.984116 6.705851 7.484069 9.328861 11.167684 46 H 5.550952 4.970014 4.332580 6.017776 9.468333 47 H 9.722222 8.513520 8.833317 10.767370 13.269075 48 H 7.862460 7.240287 6.401354 8.083091 11.894709 41 42 43 44 45 41 H 0.000000 42 H 6.243768 0.000000 43 H 10.483840 7.600815 0.000000 44 H 5.793997 4.164927 9.321555 0.000000 45 H 11.664730 9.218137 2.254601 10.136917 0.000000 46 H 8.489350 7.909512 4.778123 7.366674 4.288358 47 H 13.215226 11.089638 4.697718 11.287732 2.452659 48 H 10.532371 10.049695 6.327493 8.898092 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747200 0.0627362 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4848945280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000001 -0.000000 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3151. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1350 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3561. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2832 2486. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002691 -0.000002169 2 9 0.000000343 -0.000001981 -0.000000497 3 9 -0.000000247 0.000001175 0.000000358 4 8 -0.000000274 0.000001203 0.000000515 5 7 -0.000000132 -0.000001075 0.000002761 6 7 0.000000380 -0.000000127 -0.000001303 7 7 -0.000000243 0.000000382 0.000003119 8 7 0.000000278 -0.000000750 0.000004657 9 7 -0.000000385 0.000002122 -0.000000553 10 6 0.000000064 0.000000015 0.000000215 11 6 0.000000056 -0.000000138 -0.000001392 12 6 0.000000224 -0.000001121 0.000001163 13 6 -0.000000143 0.000000449 -0.000000038 14 6 -0.000000007 0.000000836 -0.000002556 15 6 0.000000124 -0.000001138 -0.000001181 16 6 0.000000006 -0.000000792 0.000000297 17 6 -0.000000315 0.000001758 0.000000584 18 6 -0.000000025 -0.000001115 -0.000001631 19 6 0.000000225 -0.000000417 0.000000077 20 6 -0.000000503 0.000001987 0.000000622 21 6 0.000000381 -0.000001680 0.000003669 22 6 0.000000646 -0.000002427 -0.000001686 23 6 -0.000000118 0.000000993 0.000000028 24 6 0.000000215 -0.000000390 -0.000001292 25 6 -0.000000528 0.000000394 0.000004755 26 6 0.000000332 -0.000001156 -0.000001607 27 6 -0.000000213 0.000001032 -0.000000828 28 6 0.000000052 -0.000000613 -0.000001169 29 6 -0.000000324 0.000001648 -0.000000624 30 6 -0.000000153 0.000000961 -0.000001043 31 6 -0.000000144 0.000001524 -0.000000763 32 1 0.000000311 -0.000001171 -0.000001770 33 1 0.000000170 -0.000001200 0.000001342 34 1 0.000000323 -0.000002261 0.000000896 35 1 -0.000000254 0.000001808 -0.000002127 36 1 -0.000000148 0.000001360 -0.000002425 37 1 0.000000008 0.000000627 -0.000003536 38 1 -0.000000295 0.000001426 0.000001640 39 1 -0.000000473 0.000002539 0.000000739 40 1 0.000000220 -0.000001311 -0.000000259 41 1 -0.000000616 0.000003071 0.000000802 42 1 0.000000337 -0.000002586 0.000003267 43 1 0.000000709 -0.000003260 -0.000002010 44 1 -0.000000359 0.000001062 0.000005405 45 1 0.000000460 -0.000002233 -0.000001992 46 1 -0.000000263 0.000001586 -0.000000556 47 1 0.000000289 -0.000001085 -0.000001652 48 1 -0.000000496 0.000002759 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005405 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000078 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -1.32D-11 DEPred=-3.42D-11 R= 3.86D-01 Trust test= 3.86D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.27122929D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42425 0.57575 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30143 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 -0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62596 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 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1.91768 0.00000 0.00000 -0.00000 0.00000 1.91768 A19 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 -0.00000 0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 -0.00000 0.00000 1.94785 A22 1.89197 -0.00000 -0.00000 0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94247 -0.00000 -0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 -0.00000 0.00000 -0.00000 1.90748 A27 2.14074 0.00000 -0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 -0.00000 -0.00000 0.00000 -0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 -0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 0.00000 -0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 -0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 -0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 -0.00000 0.00000 0.00000 2.11027 A38 2.18972 0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A40 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 -0.00000 -0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 0.00000 0.00000 0.00000 0.00000 2.13087 A43 2.05873 -0.00000 -0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A46 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A47 2.20837 -0.00000 -0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 -0.00000 -0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 -0.00000 -0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 -0.00000 0.00000 -0.00000 0.00000 1.92813 A55 2.14383 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0.00000 -0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A75 2.09045 -0.00000 -0.00000 -0.00000 -0.00000 2.09045 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A77 2.09339 -0.00000 -0.00000 0.00000 -0.00000 2.09339 A78 2.09070 -0.00000 -0.00000 -0.00000 -0.00000 2.09070 A79 2.09975 0.00000 0.00000 -0.00000 0.00000 2.09975 A80 2.09274 -0.00000 -0.00000 0.00000 -0.00000 2.09274 A81 2.09363 -0.00000 -0.00000 0.00000 0.00000 2.09363 A82 2.09396 0.00000 -0.00000 -0.00000 -0.00000 2.09396 A83 2.09560 0.00000 0.00000 -0.00000 0.00000 2.09560 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D1 0.00652 0.00000 0.00000 -0.00000 -0.00000 0.00652 D2 3.12154 0.00000 0.00000 -0.00000 0.00000 3.12154 D3 -0.00447 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D4 3.13165 -0.00000 -0.00000 -0.00000 -0.00000 3.13165 D5 -2.81276 0.00000 -0.00000 0.00000 -0.00000 -2.81276 D6 -0.73142 -0.00000 -0.00000 0.00000 -0.00000 -0.73142 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-3.13980 0.00000 -0.00000 -0.00000 -0.00000 -3.13980 D81 -0.00055 0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14096 0.00000 -0.00000 0.00000 0.00000 -3.14096 D83 3.13258 -0.00000 -0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 -0.00000 -0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 -0.00000 -0.00000 0.00000 0.00000 0.00187 D86 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D87 3.13832 -0.00000 -0.00000 0.00000 -0.00000 3.13832 D88 0.00276 -0.00000 -0.00000 0.00000 -0.00000 0.00276 D89 -3.03097 -0.00000 0.00000 0.00001 0.00001 -3.03096 D90 0.11133 0.00000 0.00000 0.00001 0.00001 0.11134 D91 0.11596 0.00000 0.00000 0.00001 0.00001 0.11597 D92 -3.02492 0.00000 0.00000 0.00001 0.00001 -3.02491 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00160 -0.00000 0.00000 -0.00000 0.00000 0.00160 D95 -0.00007 0.00000 0.00000 -0.00000 0.00000 -0.00007 D96 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14100 -0.00000 -0.00000 0.00000 0.00000 3.14100 D98 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D99 -0.00176 -0.00000 -0.00000 0.00000 -0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 0.00000 -0.00000 0.00000 -3.13575 D102 0.01326 0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D104 -3.12904 -0.00000 0.00000 0.00000 0.00000 -3.12904 D105 3.13684 -0.00000 -0.00000 0.00000 -0.00000 3.13684 D106 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D107 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D108 3.13929 0.00000 -0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 0.00000 -0.00000 -0.00000 3.13150 D112 -0.00646 0.00000 -0.00000 -0.00000 -0.00000 -0.00646 D113 0.00066 0.00000 -0.00000 0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 -0.00000 0.00000 -0.00000 3.14047 D116 0.00007 -0.00000 -0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.675779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747306 -1.743802 2.565074 2 9 0 -3.543923 -1.092392 1.743305 3 9 0 -7.012252 -1.094060 -1.394679 4 8 0 -0.864932 0.257847 -1.278690 5 7 0 -2.114357 2.041054 0.697285 6 7 0 1.541059 -1.028282 0.241963 7 7 0 -1.823953 2.732790 -0.429194 8 7 0 -3.466257 3.759414 0.714483 9 7 0 8.629820 0.991752 -1.645831 10 6 0 -1.554005 -0.222495 -0.148047 11 6 0 -0.891251 -1.574417 0.258636 12 6 0 -1.417118 0.803487 1.000087 13 6 0 -3.033839 -0.459023 -0.479764 14 6 0 -0.807060 -2.534082 -0.932200 15 6 0 0.474441 -1.399986 0.874075 16 6 0 -3.958615 -0.880210 0.471239 17 6 0 -3.520141 -0.263889 -1.771324 18 6 0 2.646804 -0.984803 1.067097 19 6 0 -5.295197 -1.101252 0.199433 20 6 0 -4.854820 -0.472607 -2.096991 21 6 0 -3.096017 2.667817 1.360343 22 6 0 2.403132 -1.339548 2.362633 23 6 0 -5.719279 -0.887649 -1.100529 24 6 0 3.942761 -0.568976 0.499843 25 6 0 -2.662324 3.750478 -0.374502 26 6 0 5.123746 -0.629121 1.248036 27 6 0 4.000770 -0.101232 -0.816948 28 6 0 6.329863 -0.228347 0.701855 29 6 0 5.202482 0.301183 -1.373900 30 6 0 6.374313 0.240215 -0.615026 31 6 0 7.622257 0.655920 -1.185753 32 1 0 -1.536903 -2.014334 1.022455 33 1 0 -0.359616 1.030097 1.143024 34 1 0 -1.830312 0.414701 1.928996 35 1 0 -0.148687 -2.126421 -1.698753 36 1 0 -1.794585 -2.698516 -1.367333 37 1 0 -0.410357 -3.498491 -0.607869 38 1 0 -1.055015 1.212130 -1.357836 39 1 0 -2.820798 0.053042 -2.534421 40 1 0 -5.976134 -1.427372 0.974965 41 1 0 -5.224448 -0.319183 -3.103431 42 1 0 -3.498506 2.302275 2.294181 43 1 0 3.089277 -1.380385 3.194725 44 1 0 -2.688817 4.508220 -1.144543 45 1 0 5.108283 -0.998601 2.266779 46 1 0 3.087381 -0.056779 -1.396408 47 1 0 7.239446 -0.279316 1.288866 48 1 0 5.237970 0.663972 -2.394627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417498 0.000000 3 F 8.735705 4.677205 0.000000 4 O 4.623898 4.258238 6.295288 0.000000 5 N 5.099303 3.599486 6.180180 2.940301 0.000000 6 N 2.557119 5.302375 8.708734 3.123348 4.794810 7 N 5.967989 4.723353 6.518849 2.786881 1.353436 8 N 7.173855 4.960295 6.370153 4.795895 2.186479 9 N 9.346069 12.807417 15.782525 9.530148 11.046654 10 C 3.869294 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077866 6.358525 2.391914 3.841879 12 C 3.690880 2.944491 6.375038 2.407375 1.452379 13 C 5.021828 2.367145 4.131356 2.419989 2.912263 14 C 3.907879 4.089892 6.386858 2.813942 5.029524 15 C 1.747039 4.122794 7.828883 3.029311 4.309743 16 C 5.222608 1.354674 3.584979 3.732063 3.462104 17 C 6.261437 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228478 9.968432 4.402180 5.653426 19 C 6.520811 2.334647 2.342973 4.864077 4.498853 20 C 7.398284 4.104931 2.352436 4.137921 4.651516 21 C 5.973683 3.806106 6.089233 4.213097 1.340199 22 C 1.716439 5.984323 10.140370 5.146955 5.882989 23 C 7.482405 3.586292 1.341978 4.990851 4.980452 24 C 3.982001 7.607273 11.130015 5.192372 6.598479 25 C 7.103084 5.358705 6.590310 4.030713 2.090724 26 C 4.704288 8.694159 12.429101 6.560131 7.734553 27 C 4.972036 8.028679 11.072765 4.900735 6.654102 28 C 6.077263 9.966084 13.533548 7.478236 8.743858 29 C 6.288566 9.389282 12.294179 6.068315 7.800839 30 C 6.761107 10.281487 13.475469 7.269624 8.776258 31 C 8.190990 11.675596 14.740248 8.497027 10.013295 32 H 2.769562 2.323302 6.055484 3.302972 4.109180 33 H 3.307872 3.873643 7.430312 2.591604 2.073604 34 H 3.421673 2.289601 6.338428 3.353478 2.059810 35 H 4.373719 4.944149 6.947428 2.524717 5.193525 36 H 4.778756 3.913552 5.458853 3.100354 5.179616 37 H 3.806138 4.597453 7.070033 3.842748 5.940841 38 H 5.232124 4.595929 6.388156 0.976243 2.456185 39 H 6.478030 4.487078 4.492565 2.333285 3.859426 40 H 6.916156 2.572587 2.607652 5.834664 5.198115 41 H 8.356036 5.187761 2.591623 4.761095 5.448745 42 H 5.871205 3.439373 6.122841 4.886799 2.129362 43 H 2.452215 6.796242 11.098896 6.191205 6.709788 44 H 8.040895 6.359067 7.080975 4.627118 3.131972 45 H 4.434233 8.668535 12.661862 7.058917 7.991830 46 H 4.900544 7.409756 10.152760 3.966563 5.986863 47 H 6.776525 10.823523 14.525016 8.518323 9.655450 48 H 7.110701 9.865543 12.416058 6.217368 8.094009 6 7 8 9 10 6 N 0.000000 7 N 5.091111 0.000000 8 N 6.943956 2.249249 0.000000 9 N 7.608866 10.667370 12.631157 0.000000 10 C 3.221928 2.980876 4.500696 10.364750 0.000000 11 C 2.492924 4.460390 5.940388 10.043058 1.559592 12 C 3.561030 2.435276 3.608053 10.391212 1.545828 13 C 4.666330 3.413803 4.405499 11.811241 1.534891 14 C 3.026508 5.387673 7.027872 10.099281 2.552696 15 C 1.294373 4.905197 6.494149 8.864566 2.558478 16 C 5.506442 4.292007 4.672012 12.901741 2.568706 17 C 5.500305 3.695734 4.729599 12.215315 2.549987 18 C 1.380366 6.003920 7.746061 6.860265 4.438974 19 C 6.836777 5.210047 5.218847 14.201823 3.858688 20 C 6.832770 4.716172 5.267115 13.571419 3.841395 21 C 6.034434 2.196545 1.321286 12.220537 3.606513 22 C 2.310259 6.499729 7.947675 7.763658 4.817702 23 C 7.384753 5.360209 5.474082 14.481925 4.324253 24 C 2.458788 6.709676 8.583390 5.385936 5.545652 25 C 6.394138 1.319677 1.353617 11.693561 4.130880 26 C 3.742614 7.898485 9.660853 4.826412 6.834234 27 C 2.833883 6.489178 8.544376 4.828019 5.596219 28 C 4.876888 8.748275 10.576690 3.505721 7.929548 29 C 4.217168 7.495062 9.563876 3.506777 6.886731 30 C 5.069898 8.570824 10.535141 2.591270 7.955527 31 C 6.469612 9.701373 11.670378 1.157428 9.276434 32 H 3.324954 4.972411 6.095360 10.932455 2.140340 33 H 2.943025 2.741408 4.157408 9.412181 2.159262 34 H 4.036635 3.306757 3.916435 11.069180 2.190085 35 H 2.797772 5.294358 7.174471 9.316007 2.829230 36 H 4.062762 5.511810 6.988083 11.061820 2.770419 37 H 3.260700 6.392107 7.985257 10.147139 3.500217 38 H 3.783966 1.940631 4.073973 9.691622 1.941837 39 H 5.282364 3.550596 4.970834 11.523343 2.715781 40 H 7.563382 6.043113 5.768022 15.035113 4.718909 41 H 7.580670 5.294285 5.856847 13.992279 4.713363 42 H 6.379766 3.225871 2.149358 12.819417 4.014974 43 H 3.352576 7.361442 8.691615 7.730177 5.837371 44 H 7.104020 2.100444 2.149675 11.862899 4.965930 45 H 4.101933 8.321505 9.928296 5.627721 7.128801 46 H 2.453403 5.730480 7.872063 5.646261 4.809193 47 H 5.841966 9.704107 11.456585 3.487292 8.910259 48 H 4.845873 7.616672 9.747405 3.488951 7.208597 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077193 0.000000 15 C 1.508080 2.906745 3.876380 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825863 4.481566 17 C 3.570614 3.639054 1.393805 3.635754 4.923975 18 C 3.676831 4.440488 5.910917 4.280961 2.220089 19 C 4.429688 4.394152 2.446938 4.845304 5.816623 20 C 4.740553 4.799802 2.435483 4.689432 6.171571 21 C 4.906251 2.534603 3.628634 6.128199 5.434302 22 C 3.915983 4.587313 6.198000 4.752701 2.437069 23 C 5.062494 5.077512 2.789383 5.183529 6.521022 24 C 4.943356 5.555376 7.045898 5.336028 3.586066 25 C 5.647307 3.482067 4.227174 6.576376 6.158370 26 C 6.168686 6.700503 8.340290 6.599755 4.727591 27 C 5.221018 5.785641 7.051769 5.389552 4.120839 28 C 7.358861 7.821082 9.440781 7.676080 5.973973 29 C 6.581537 7.050334 8.319518 6.659460 5.504701 30 C 7.539536 7.976983 9.435071 7.705157 6.302077 31 C 8.918547 9.301073 10.737500 9.016306 7.717571 32 H 1.092618 2.820454 2.629919 2.150230 2.108304 33 H 2.801477 1.090914 3.464446 4.148509 2.583270 34 H 2.761979 1.088466 2.830900 4.234242 3.117344 35 H 2.165059 4.180551 3.548275 1.089608 2.745075 36 H 2.173335 4.243958 2.709033 1.091597 3.443627 37 H 2.164290 4.701712 4.017143 1.092084 2.717121 38 H 3.225623 2.420312 2.734869 3.778458 3.760826 39 H 3.764697 3.876368 2.128195 3.649036 4.958602 40 H 5.137196 5.075627 3.422139 5.619734 6.451422 41 H 5.626340 5.709204 3.420811 5.397530 7.033209 42 H 5.096073 2.872842 3.941503 6.406540 5.613176 43 H 4.950038 5.467479 7.200232 5.791716 3.496165 44 H 6.496047 4.465614 5.023393 7.292469 6.999137 45 H 6.352843 6.887153 8.609808 6.898003 4.855227 46 H 4.568578 5.174336 6.202530 4.638878 3.713051 47 H 8.297402 8.728800 10.425964 8.646580 6.869733 48 H 7.043972 7.472197 8.564499 6.993470 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633065 6.826973 0.000000 19 C 1.381734 2.781346 7.990105 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758068 4.310698 6.812314 4.515527 4.990873 22 C 6.652833 7.302863 1.365150 8.000030 8.562575 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907555 7.806804 1.474515 9.258155 9.173346 25 C 4.882512 4.336139 7.258646 5.549838 5.060480 26 C 9.118977 9.163335 2.508882 10.482216 10.525469 27 C 8.100496 7.582967 2.482650 9.404684 8.955329 28 C 10.311686 10.155808 3.777638 11.668608 11.532143 29 C 9.419443 8.749937 3.760813 10.707168 10.112909 30 C 10.450107 9.974536 4.269020 11.774564 11.348910 31 C 11.799233 11.195623 5.702844 13.109806 12.561106 32 H 2.730341 3.847400 4.308751 3.954220 4.807956 33 H 4.129571 4.489626 3.619965 5.458294 5.741313 34 H 2.886438 4.124121 4.769282 4.158717 5.113075 35 H 4.558230 3.852401 4.094874 5.580381 5.004137 36 H 3.371885 3.011339 5.346887 4.154551 3.853844 37 H 4.539824 4.635410 4.297717 5.500923 5.579131 38 H 4.019240 2.902835 4.940676 5.075034 4.221754 39 H 3.346577 1.082517 6.628932 3.863807 2.145902 40 H 2.150235 3.863638 8.634779 1.082349 3.406734 41 H 3.833451 2.163846 8.932691 3.394930 1.083091 42 H 3.696353 4.807702 7.076401 4.381787 5.368607 43 H 7.572340 8.342219 2.208862 8.907811 9.588274 44 H 5.767002 4.884361 7.970791 6.329745 5.514288 45 H 9.243734 9.554882 2.738303 10.607396 10.889563 46 H 7.335680 6.621390 2.669118 8.596816 7.983877 47 H 11.243938 11.186318 4.651800 12.608716 12.560758 48 H 9.755760 8.829153 4.627757 10.990576 10.160945 21 22 23 24 25 21 C 0.000000 22 C 6.877804 0.000000 23 C 5.057543 8.841452 0.000000 24 C 7.794978 2.536578 9.798866 0.000000 25 C 2.090439 7.684993 5.602171 7.940360 0.000000 26 C 8.857027 3.024694 11.097469 1.399334 9.079450 27 C 7.922917 3.767706 9.755934 1.398602 7.708972 28 C 9.882741 4.405924 12.201028 2.419729 9.891866 29 C 9.052188 4.948741 10.989673 2.419707 8.645900 30 C 9.974091 5.208876 12.155771 2.794668 9.697454 31 C 11.198738 6.619079 13.430803 4.228509 10.770655 32 H 4.946467 4.216075 4.823770 5.691125 6.037476 33 H 3.196442 3.838676 6.118601 4.634778 3.873735 34 H 2.646112 4.602986 5.098844 6.028140 4.138329 35 H 6.405430 4.860638 5.737938 4.898919 6.527630 36 H 6.158853 5.777566 4.330549 6.398315 6.582417 37 H 7.007851 4.626082 5.936655 5.362716 7.594298 38 H 3.697731 5.684341 5.121586 5.621484 3.161266 39 H 4.699146 7.294511 3.367809 7.439046 4.285020 40 H 5.021371 8.493846 2.159851 9.967300 6.293849 41 H 5.777341 9.439225 2.140006 9.853106 5.529347 42 H 1.080589 6.935192 5.160572 8.175340 3.149344 43 H 7.616479 1.079278 9.812374 2.940954 8.493884 44 H 3.134861 8.510265 6.188784 8.512329 1.080665 45 H 9.031876 2.728237 11.339629 2.159880 9.482218 46 H 7.297774 4.030394 8.850715 2.142379 6.971270 47 H 10.747673 5.066260 13.191203 3.402144 10.819015 48 H 9.357913 5.889136 11.141972 3.402306 8.719063 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140781 8.073323 7.518207 8.387591 33 H 5.729860 4.912674 6.821102 6.148426 7.004317 34 H 7.064857 6.465904 8.276946 7.770598 8.591762 35 H 6.222863 4.700741 7.164999 5.885049 7.023173 36 H 7.680225 6.374555 8.740133 7.612961 8.713954 37 H 6.504150 5.571636 7.605246 6.821164 7.746594 38 H 6.953982 5.251518 7.800879 6.323475 7.529363 39 H 8.825425 7.036143 9.710163 8.110573 9.395168 40 H 11.131896 10.222926 12.367287 11.552771 12.563537 41 H 11.230158 9.506848 12.165136 10.587586 11.875872 42 H 9.166828 8.467297 10.273090 9.652273 10.497054 43 H 2.914286 4.308199 4.247704 5.307131 5.285075 44 H 9.651573 8.130494 10.352818 8.945633 10.031779 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323071 3.266359 0.000000 34 H 9.955446 2.609236 1.777474 0.000000 35 H 8.269955 3.056907 4.252504 4.737692 0.000000 36 H 9.998106 2.499118 4.718430 4.534223 1.773728 37 H 9.061785 2.475841 4.855544 4.874939 1.772307 38 H 8.696782 4.038325 2.602118 3.469906 3.476144 39 H 10.547026 4.309733 4.531628 4.586279 3.548039 40 H 13.925697 4.478118 6.132917 4.635865 6.449540 41 H 13.025595 5.787440 6.596933 6.114251 5.567996 42 H 11.768254 4.909000 3.577182 2.545421 6.839456 43 H 6.624427 5.149970 4.681321 5.387649 5.914990 44 H 11.007277 6.968967 4.770271 5.190431 7.125859 45 H 4.580118 6.836560 5.939390 7.089120 6.680805 46 H 4.595369 5.573771 4.417217 5.955192 3.853176 47 H 2.673005 8.950171 7.712429 9.118768 8.180597 48 H 2.673250 8.046657 6.631892 8.289540 6.106276 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979975 4.813312 0.000000 39 H 3.160108 4.704808 2.417814 0.000000 40 H 4.958580 6.145956 6.051970 4.946065 0.000000 41 H 4.520976 6.285801 4.772441 2.497970 4.292602 42 H 6.427903 7.183832 4.527284 5.369705 4.667894 43 H 6.811898 5.585117 6.679978 8.355048 9.333339 44 H 7.265420 8.341871 3.684972 4.668810 7.108448 45 H 7.984113 6.705851 7.484077 9.328869 11.167673 46 H 5.550965 4.970044 4.332558 6.017784 9.468328 47 H 9.722223 8.513528 8.833319 10.767381 13.269066 48 H 7.862474 7.240317 6.401333 8.083101 11.894704 41 42 43 44 45 41 H 0.000000 42 H 6.243807 0.000000 43 H 10.483842 7.600780 0.000000 44 H 5.794005 4.164927 9.321550 0.000000 45 H 11.664737 9.218099 2.254602 10.136911 0.000000 46 H 8.489363 7.909456 4.778121 7.366622 4.288357 47 H 13.215238 11.089584 4.697717 11.287709 2.452659 48 H 10.532387 10.049625 6.327490 8.898028 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747194 0.0627365 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4849909201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 3456 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000626 -0.000002705 -0.000001892 2 9 0.000000384 -0.000002031 -0.000000310 3 9 -0.000000276 0.000001171 0.000000299 4 8 -0.000000302 0.000001329 0.000000564 5 7 -0.000000116 -0.000000766 0.000002796 6 7 0.000000146 -0.000000289 -0.000001369 7 7 0.000000033 0.000000364 0.000003534 8 7 -0.000000154 -0.000001014 0.000004802 9 7 -0.000000506 0.000002004 -0.000000503 10 6 -0.000000062 0.000000036 0.000000162 11 6 0.000000044 -0.000000283 -0.000001453 12 6 0.000000178 -0.000001094 0.000001206 13 6 -0.000000154 0.000000342 0.000000269 14 6 -0.000000091 0.000000955 -0.000002432 15 6 0.000000170 -0.000000890 -0.000001471 16 6 0.000000155 -0.000000624 -0.000000321 17 6 -0.000000241 0.000001727 0.000000663 18 6 0.000000253 -0.000001005 -0.000001413 19 6 0.000000124 -0.000000451 -0.000000021 20 6 -0.000000403 0.000002021 0.000000512 21 6 0.000000312 -0.000001720 0.000003465 22 6 0.000000514 -0.000002469 -0.000001809 23 6 -0.000000156 0.000000889 0.000000403 24 6 0.000000122 -0.000000387 -0.000001321 25 6 -0.000000277 0.000000337 0.000004550 26 6 0.000000231 -0.000001129 -0.000001595 27 6 -0.000000189 0.000000970 -0.000000745 28 6 0.000000136 -0.000000537 -0.000001296 29 6 -0.000000389 0.000001624 -0.000000703 30 6 -0.000000252 0.000000832 -0.000000821 31 6 0.000000151 0.000001703 -0.000000919 32 1 0.000000309 -0.000001195 -0.000001751 33 1 0.000000182 -0.000001250 0.000001278 34 1 0.000000388 -0.000002137 0.000000872 35 1 -0.000000253 0.000001779 -0.000002141 36 1 -0.000000148 0.000001355 -0.000002423 37 1 0.000000037 0.000000595 -0.000003560 38 1 -0.000000286 0.000001362 0.000001570 39 1 -0.000000515 0.000002581 0.000000698 40 1 0.000000253 -0.000001307 -0.000000258 41 1 -0.000000612 0.000003081 0.000000770 42 1 0.000000341 -0.000002607 0.000003165 43 1 0.000000671 -0.000003299 -0.000002009 44 1 -0.000000400 0.000001111 0.000005420 45 1 0.000000484 -0.000002198 -0.000001968 46 1 -0.000000272 0.000001574 -0.000000588 47 1 0.000000285 -0.000001076 -0.000001641 48 1 -0.000000473 0.000002721 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005420 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000073 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -2.46D-11 DEPred=-3.68D-11 R= 6.68D-01 Trust test= 6.68D-01 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.33867156D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42488 0.57512 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 -0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 0.00000 -0.00000 0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 0.00000 2.61335 R37 2.04674 0.00000 -0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 -0.00000 0.00000 0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 -0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 -0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 -0.00000 0.00000 -0.00000 2.64271 R48 2.04800 0.00000 -0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 -0.00000 0.00000 -0.00000 2.04820 R51 2.70957 0.00000 -0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 0.00000 -0.00000 0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 -0.00000 0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 0.00000 1.87239 A10 1.90344 0.00000 -0.00000 0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 -0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 -0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 0.00000 0.00000 1.85479 A18 1.91768 -0.00000 -0.00000 0.00000 0.00000 1.91768 A19 1.90046 0.00000 -0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 -0.00000 -0.00000 0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 0.00000 -0.00000 0.00000 0.00000 1.89761 A25 1.94246 -0.00000 0.00000 -0.00000 0.00000 1.94246 A26 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 -0.00000 0.00000 2.14074 A28 2.11189 -0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 -0.00000 -0.00000 0.00000 -0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 0.00000 1.92384 A31 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 -0.00000 -0.00000 -0.00000 1.89921 A34 1.89635 -0.00000 -0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 -0.00000 0.00000 -0.00000 1.89018 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.444349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743795 2.565071 2 9 0 -3.543923 -1.092403 1.743300 3 9 0 -7.012250 -1.094061 -1.394686 4 8 0 -0.864933 0.257858 -1.278686 5 7 0 -2.114364 2.041052 0.697296 6 7 0 1.541061 -1.028281 0.241960 7 7 0 -1.823958 2.732795 -0.429179 8 7 0 -3.466268 3.759410 0.714501 9 7 0 8.629829 0.991729 -1.645838 10 6 0 -1.554006 -0.222491 -0.148046 11 6 0 -0.891249 -1.574414 0.258631 12 6 0 -1.417122 0.803485 1.000092 13 6 0 -3.033839 -0.459020 -0.479765 14 6 0 -0.807056 -2.534073 -0.932208 15 6 0 0.474442 -1.399982 0.874071 16 6 0 -3.958614 -0.880215 0.471234 17 6 0 -3.520141 -0.263880 -1.771324 18 6 0 2.646806 -0.984799 1.067096 19 6 0 -5.295196 -1.101258 0.199427 20 6 0 -4.854819 -0.472600 -2.096993 21 6 0 -3.096026 2.667810 1.360356 22 6 0 2.403131 -1.339541 2.362632 23 6 0 -5.719278 -0.887649 -1.100534 24 6 0 3.942764 -0.568975 0.499842 25 6 0 -2.662332 3.750481 -0.374484 26 6 0 5.123743 -0.629087 1.248047 27 6 0 4.000780 -0.101270 -0.816963 28 6 0 6.329860 -0.228319 0.701864 29 6 0 5.202493 0.301139 -1.373916 30 6 0 6.374319 0.240203 -0.615031 31 6 0 7.622264 0.655902 -1.185759 32 1 0 -1.536901 -2.014335 1.022449 33 1 0 -0.359621 1.030097 1.143033 34 1 0 -1.830317 0.414694 1.929000 35 1 0 -0.148687 -2.126407 -1.698761 36 1 0 -1.794582 -2.698510 -1.367340 37 1 0 -0.410349 -3.498482 -0.607882 38 1 0 -1.055017 1.212140 -1.357828 39 1 0 -2.820799 0.053057 -2.534419 40 1 0 -5.976132 -1.427385 0.974958 41 1 0 -5.224447 -0.319171 -3.103432 42 1 0 -3.498516 2.302262 2.294191 43 1 0 3.089275 -1.380379 3.194725 44 1 0 -2.688825 4.508227 -1.144521 45 1 0 5.108274 -0.998534 2.266802 46 1 0 3.087396 -0.056842 -1.396432 47 1 0 7.239438 -0.279262 1.288886 48 1 0 5.237987 0.663898 -2.394654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417495 0.000000 3 F 8.735704 4.677205 0.000000 4 O 4.623894 4.258238 6.295288 0.000000 5 N 5.099294 3.599487 6.180179 2.940300 0.000000 6 N 2.557119 5.302376 8.708735 3.123351 4.794817 7 N 5.967980 4.723355 6.518850 2.786881 1.353436 8 N 7.173846 4.960297 6.370152 4.795894 2.186479 9 N 9.346070 12.807423 15.782529 9.530155 11.046675 10 C 3.869290 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077865 6.358525 2.391914 3.841879 12 C 3.690873 2.944492 6.375037 2.407375 1.452379 13 C 5.021825 2.367145 4.131357 2.419989 2.912262 14 C 3.907883 4.089889 6.386857 2.813943 5.029524 15 C 1.747039 4.122793 7.828883 3.029310 4.309743 16 C 5.222605 1.354675 3.584980 3.732063 3.462104 17 C 6.261435 3.611038 3.609139 2.750460 3.658280 18 C 2.535371 6.228479 9.968433 4.402181 5.653429 19 C 6.520809 2.334647 2.342973 4.864077 4.498854 20 C 7.398282 4.104930 2.352436 4.137921 4.651515 21 C 5.973675 3.806108 6.089231 4.213097 1.340199 22 C 1.716439 5.984321 10.140370 5.146952 5.882985 23 C 7.482403 3.586292 1.341979 4.990851 4.980451 24 C 3.982001 7.607275 11.130017 5.192375 6.598487 25 C 7.103075 5.358706 6.590310 4.030712 2.090724 26 C 4.704289 8.694157 12.429101 6.560128 7.734543 27 C 4.972036 8.028688 11.072770 4.900747 6.654135 28 C 6.077263 9.966084 13.533549 7.478235 8.743854 29 C 6.288567 9.389291 12.294184 6.068327 7.800872 30 C 6.761108 10.281492 13.475472 7.269629 8.776274 31 C 8.190991 11.675602 14.740252 8.497034 10.013314 32 H 2.769562 2.323300 6.055484 3.302972 4.109179 33 H 3.307863 3.873642 7.430312 2.591605 2.073604 34 H 3.421666 2.289601 6.338427 3.353478 2.059810 35 H 4.373724 4.944146 6.947424 2.524716 5.193525 36 H 4.778758 3.913548 5.458852 3.100358 5.179617 37 H 3.806143 4.597452 7.070035 3.842748 5.940841 38 H 5.232118 4.595929 6.388157 0.976243 2.456185 39 H 6.478028 4.487078 4.492565 2.333286 3.859425 40 H 6.916154 2.572587 2.607653 5.834664 5.198116 41 H 8.356034 5.187761 2.591623 4.761095 5.448744 42 H 5.871197 3.439374 6.122838 4.886798 2.129362 43 H 2.452215 6.796240 11.098895 6.191202 6.709784 44 H 8.040886 6.359068 7.080975 4.627118 3.131971 45 H 4.434234 8.668528 12.661861 7.058909 7.991804 46 H 4.900545 7.409770 10.152767 3.966586 5.986916 47 H 6.776526 10.823519 14.525015 8.518319 9.655436 48 H 7.110702 9.865556 12.416065 6.217386 8.094058 6 7 8 9 10 6 N 0.000000 7 N 5.091117 0.000000 8 N 6.943962 2.249249 0.000000 9 N 7.608866 10.667391 12.631184 0.000000 10 C 3.221931 2.980876 4.500696 10.364758 0.000000 11 C 2.492925 4.460390 5.940388 10.043058 1.559592 12 C 3.561036 2.435276 3.608053 10.391227 1.545828 13 C 4.666332 3.413804 4.405498 11.811247 1.534891 14 C 3.026506 5.387674 7.027872 10.099275 2.552696 15 C 1.294373 4.905196 6.494149 8.864567 2.558478 16 C 5.506444 4.292009 4.672012 12.901747 2.568706 17 C 5.500308 3.695734 4.729597 12.215320 2.549987 18 C 1.380366 6.003922 7.746064 6.860265 4.438975 19 C 6.836779 5.210048 5.218848 14.201828 3.858688 20 C 6.832771 4.716172 5.267112 13.571423 3.841395 21 C 6.034440 2.196545 1.321286 12.220561 3.606513 22 C 2.310259 6.499724 7.947671 7.763660 4.817700 23 C 7.384754 5.360210 5.474081 14.481930 4.324253 24 C 2.458788 6.709683 8.583399 5.385937 5.545655 25 C 6.394144 1.319677 1.353617 11.693586 4.130879 26 C 3.742616 7.898474 9.660841 4.826412 6.834232 27 C 2.833882 6.489212 8.544415 4.828019 5.596231 28 C 4.876889 8.748269 10.576685 3.505721 7.929548 29 C 4.217167 7.495098 9.563918 3.506777 6.886743 30 C 5.069898 8.570840 10.535161 2.591270 7.955532 31 C 6.469612 9.701392 11.670402 1.157428 9.276441 32 H 3.324953 4.972411 6.095360 10.932454 2.140340 33 H 2.943033 2.741407 4.157408 9.412198 2.159263 34 H 4.036641 3.306757 3.916435 11.069195 2.190085 35 H 2.797772 5.294358 7.174470 9.316002 2.829230 36 H 4.062761 5.511813 6.988084 11.061815 2.770420 37 H 3.260694 6.392108 7.985257 10.147125 3.500217 38 H 3.783970 1.940632 4.073973 9.691634 1.941837 39 H 5.282366 3.550595 4.970831 11.523348 2.715782 40 H 7.563383 6.043115 5.768023 15.035118 4.718909 41 H 7.580672 5.294285 5.856844 13.992283 4.713363 42 H 6.379773 3.225871 2.149358 12.819441 4.014974 43 H 3.352576 7.361436 8.691610 7.730180 5.837369 44 H 7.104026 2.100444 2.149675 11.862926 4.965931 45 H 4.101936 8.321477 9.928264 5.627721 7.128794 46 H 2.453400 5.730537 7.872123 5.646261 4.809212 47 H 5.841968 9.704091 11.456567 3.487292 8.910256 48 H 4.845870 7.616725 9.747466 3.488952 7.208613 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529362 0.000000 14 C 1.531709 3.904518 3.077192 0.000000 15 C 1.508080 2.906745 3.876380 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825862 4.481565 17 C 3.570614 3.639053 1.393805 3.635755 4.923976 18 C 3.676832 4.440491 5.910918 4.280961 2.220089 19 C 4.429687 4.394152 2.446938 4.845302 5.816623 20 C 4.740553 4.799801 2.435483 4.689433 6.171571 21 C 4.906251 2.534603 3.628633 6.128199 5.434303 22 C 3.915983 4.587310 6.197998 4.752703 2.437069 23 C 5.062494 5.077511 2.789383 5.183529 6.521022 24 C 4.943356 5.555383 7.045900 5.336026 3.586066 25 C 5.647306 3.482067 4.227174 6.576376 6.158369 26 C 6.168688 6.700497 8.340288 6.599762 4.727592 27 C 5.221016 5.785666 7.051777 5.389537 4.120838 28 C 7.358862 7.821080 9.440781 7.676085 5.973974 29 C 6.581535 7.050359 8.319526 6.659446 5.504700 30 C 7.539536 7.976996 9.435075 7.705152 6.302077 31 C 8.918547 9.301087 10.737505 9.016300 7.717572 32 H 1.092618 2.820453 2.629919 2.150229 2.108304 33 H 2.801477 1.090914 3.464446 4.148510 2.583271 34 H 2.761980 1.088466 2.830899 4.234242 3.117345 35 H 2.165059 4.180551 3.548273 1.089608 2.745077 36 H 2.173335 4.243959 2.709034 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717120 38 H 3.225623 2.420312 2.734869 3.778459 3.760825 39 H 3.764698 3.876367 2.128195 3.649038 4.958603 40 H 5.137195 5.075626 3.422139 5.619732 6.451422 41 H 5.626340 5.709203 3.420811 5.397531 7.033209 42 H 5.096073 2.872842 3.941501 6.406539 5.613176 43 H 4.950038 5.467476 7.200230 5.791717 3.496165 44 H 6.496047 4.465614 5.023393 7.292470 6.999136 45 H 6.352847 6.887134 8.609803 6.898020 4.855230 46 H 4.568574 5.174377 6.202543 4.638851 3.713049 47 H 8.297405 8.728790 10.425961 8.646590 6.869735 48 H 7.043969 7.472233 8.564511 6.993448 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633066 6.826974 0.000000 19 C 1.381734 2.781346 7.990106 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758068 4.310696 6.812317 4.515526 4.990870 22 C 6.652832 7.302862 1.365149 8.000030 8.562575 23 C 2.360180 2.382279 8.642883 1.383971 1.382926 24 C 7.907557 7.806806 1.474515 9.258157 9.173348 25 C 4.882512 4.336138 7.258648 5.549839 5.060479 26 C 9.118975 9.163334 2.508883 10.482215 10.525468 27 C 8.100504 7.582974 2.482649 9.404690 8.955334 28 C 10.311686 10.155808 3.777638 11.668608 11.532143 29 C 9.419451 8.749944 3.760813 10.707175 10.112914 30 C 10.450111 9.974540 4.269020 11.774567 11.348914 31 C 11.799238 11.195627 5.702845 13.109810 12.561109 32 H 2.730341 3.847402 4.308751 3.954220 4.807957 33 H 4.129571 4.489626 3.619969 5.458294 5.741313 34 H 2.886437 4.124120 4.769286 4.158716 5.113074 35 H 4.558226 3.852399 4.094876 5.580377 5.004134 36 H 3.371883 3.011342 5.346887 4.154549 3.853846 37 H 4.539824 4.635413 4.297714 5.500924 5.579134 38 H 4.019241 2.902835 4.940677 5.075034 4.221754 39 H 3.346577 1.082517 6.628933 3.863807 2.145902 40 H 2.150235 3.863638 8.634780 1.082349 3.406734 41 H 3.833451 2.163846 8.932692 3.394930 1.083091 42 H 3.696352 4.807698 7.076405 4.381785 5.368604 43 H 7.572339 8.342217 2.208862 8.907810 9.588273 44 H 5.767004 4.884360 7.970793 6.329746 5.514287 45 H 9.243729 9.554879 2.738304 10.607393 10.889561 46 H 7.335692 6.621401 2.669118 8.596826 7.983885 47 H 11.243935 11.186316 4.651801 12.608714 12.560757 48 H 9.755771 8.829163 4.627757 10.990586 10.160953 21 22 23 24 25 21 C 0.000000 22 C 6.877801 0.000000 23 C 5.057541 8.841451 0.000000 24 C 7.794987 2.536578 9.798868 0.000000 25 C 2.090439 7.684988 5.602171 7.940368 0.000000 26 C 8.857016 3.024694 11.097468 1.399334 9.079438 27 C 7.922952 3.767708 9.755939 1.398602 7.709010 28 C 9.882738 4.405924 12.201029 2.419729 9.891861 29 C 9.052225 4.948742 10.989679 2.419708 8.645941 30 C 9.974109 5.208877 12.155775 2.794668 9.697473 31 C 11.198759 6.619080 13.430807 4.228510 10.770678 32 H 4.946466 4.216075 4.823770 5.691125 6.037476 33 H 3.196442 3.838673 6.118600 4.634786 3.873735 34 H 2.646111 4.602984 5.098843 6.028148 4.138328 35 H 6.405429 4.860642 5.737934 4.898920 6.527629 36 H 6.158853 5.777567 4.330548 6.398314 6.582419 37 H 7.007851 4.626083 5.936657 5.362709 7.594298 38 H 3.697731 5.684338 5.121586 5.621488 3.161266 39 H 4.699144 7.294510 3.367809 7.439049 4.285018 40 H 5.021370 8.493845 2.159851 9.967301 6.293850 41 H 5.777338 9.439224 2.140006 9.853108 5.529345 42 H 1.080589 6.935189 5.160569 8.175349 3.149344 43 H 7.616475 1.079278 9.812372 2.940955 8.493878 44 H 3.134861 8.510260 6.188785 8.512337 1.080665 45 H 9.031847 2.728235 11.339627 2.159880 9.482186 46 H 7.297829 4.030396 8.850723 2.142379 6.971331 47 H 10.747658 5.066260 13.191202 3.402144 10.818997 48 H 9.357966 5.889138 11.141980 3.402306 8.719124 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806906 6.140779 8.073324 7.518205 8.387591 33 H 5.729852 4.912705 6.821100 6.148457 7.004332 34 H 7.064851 6.465928 8.276945 7.770622 8.591775 35 H 6.222873 4.700726 7.165006 5.885034 7.023170 36 H 7.680232 6.374543 8.740138 7.612949 8.713951 37 H 6.504157 5.571609 7.605249 6.821137 7.746582 38 H 6.953976 5.251540 7.800877 6.323497 7.529372 39 H 8.825424 7.036151 9.710163 8.110581 9.395172 40 H 11.131894 10.222932 12.367287 11.552777 12.563540 41 H 11.230158 9.506852 12.165137 10.587591 11.875875 42 H 9.166819 8.467330 10.273088 9.652308 10.497072 43 H 2.914285 4.308202 4.247704 5.307134 5.285077 44 H 9.651559 8.130534 10.352811 8.945676 10.031798 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792683 0.000000 33 H 8.323087 3.266358 0.000000 34 H 9.955461 2.609235 1.777474 0.000000 35 H 8.269951 3.056907 4.252506 4.737692 0.000000 36 H 9.998101 2.499117 4.718432 4.534223 1.773728 37 H 9.061772 2.475842 4.855544 4.874939 1.772307 38 H 8.696794 4.038326 2.602119 3.469907 3.476143 39 H 10.547031 4.309735 4.531629 4.586278 3.548038 40 H 13.925701 4.478118 6.132916 4.635864 6.449537 41 H 13.025598 5.787441 6.596933 6.114250 5.567993 42 H 11.768275 4.908999 3.577182 2.545420 6.839454 43 H 6.624430 5.149970 4.681316 5.387646 5.914995 44 H 11.007301 6.968967 4.770270 5.190431 7.125858 45 H 4.580118 6.836564 5.939367 7.089102 6.680825 46 H 4.595369 5.573767 4.417266 5.955228 3.853146 47 H 2.673005 8.950173 7.712418 9.118760 8.180609 48 H 2.673250 8.046653 6.631934 8.289572 6.106253 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979979 4.813313 0.000000 39 H 3.160114 4.704811 2.417814 0.000000 40 H 4.958577 6.145956 6.051971 4.946065 0.000000 41 H 4.520979 6.285804 4.772441 2.497970 4.292602 42 H 6.427902 7.183831 4.527283 5.369702 4.667892 43 H 6.811899 5.585119 6.679974 8.355047 9.333337 44 H 7.265424 8.341871 3.684971 4.668809 7.108450 45 H 7.984129 6.705874 7.484062 9.328867 11.167669 46 H 5.550942 4.970001 4.332597 6.017795 9.468337 47 H 9.722233 8.513539 8.833310 10.767380 13.269063 48 H 7.862454 7.240280 6.401366 8.083111 11.894713 41 42 43 44 45 41 H 0.000000 42 H 6.243803 0.000000 43 H 10.483841 7.600776 0.000000 44 H 5.794004 4.164927 9.321544 0.000000 45 H 11.664736 9.218071 2.254596 10.136878 0.000000 46 H 8.489370 7.909507 4.778125 7.366685 4.288357 47 H 13.215237 11.089570 4.697716 11.287690 2.452658 48 H 10.532394 10.049676 6.327494 8.898093 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747196 0.0627363 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4847426516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2249. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2535 2093. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3387 2965. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000515 -0.000002706 -0.000001990 2 9 0.000000351 -0.000002010 -0.000000423 3 9 -0.000000168 0.000001190 0.000000362 4 8 -0.000000282 0.000001246 0.000000492 5 7 0.000000194 -0.000000994 0.000002789 6 7 0.000000206 -0.000000091 -0.000001302 7 7 -0.000000311 0.000000354 0.000003212 8 7 0.000000071 -0.000000866 0.000004654 9 7 -0.000000354 0.000002096 -0.000000588 10 6 0.000000044 0.000000137 0.000000218 11 6 0.000000162 -0.000000388 -0.000001379 12 6 0.000000159 -0.000001089 0.000001257 13 6 -0.000000019 0.000000404 0.000000024 14 6 -0.000000062 0.000000908 -0.000002505 15 6 0.000000202 -0.000001039 -0.000001321 16 6 0.000000005 -0.000000766 0.000000210 17 6 -0.000000378 0.000001717 0.000000452 18 6 0.000000126 -0.000001157 -0.000001627 19 6 0.000000177 -0.000000440 0.000000056 20 6 -0.000000432 0.000002003 0.000000614 21 6 0.000000113 -0.000001611 0.000003563 22 6 0.000000567 -0.000002398 -0.000001761 23 6 -0.000000235 0.000000964 0.000000069 24 6 0.000000168 -0.000000379 -0.000001291 25 6 -0.000000288 0.000000386 0.000004768 26 6 0.000000310 -0.000001149 -0.000001602 27 6 -0.000000155 0.000001038 -0.000000846 28 6 0.000000127 -0.000000567 -0.000001304 29 6 -0.000000322 0.000001659 -0.000000595 30 6 -0.000000162 0.000000913 -0.000000992 31 6 -0.000000280 0.000001530 -0.000000653 32 1 0.000000304 -0.000001160 -0.000001762 33 1 0.000000188 -0.000001263 0.000001263 34 1 0.000000362 -0.000002153 0.000000889 35 1 -0.000000250 0.000001795 -0.000002140 36 1 -0.000000163 0.000001376 -0.000002424 37 1 -0.000000002 0.000000630 -0.000003536 38 1 -0.000000322 0.000001381 0.000001634 39 1 -0.000000475 0.000002565 0.000000728 40 1 0.000000228 -0.000001305 -0.000000246 41 1 -0.000000608 0.000003071 0.000000797 42 1 0.000000363 -0.000002601 0.000003271 43 1 0.000000703 -0.000003298 -0.000001989 44 1 -0.000000393 0.000001072 0.000005416 45 1 0.000000492 -0.000002253 -0.000002003 46 1 -0.000000261 0.000001601 -0.000000563 47 1 0.000000286 -0.000001114 -0.000001653 48 1 -0.000000499 0.000002763 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005416 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000042 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -7.28D-12 DEPred=-2.44D-11 R= 2.98D-01 Trust test= 2.98D-01 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.57575951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63985 0.36015 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 -0.00000 0.00000 0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.574514D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747308 -1.743790 2.565077 2 9 0 -3.543927 -1.092397 1.743301 3 9 0 -7.012246 -1.094063 -1.394692 4 8 0 -0.864930 0.257857 -1.278682 5 7 0 -2.114366 2.041054 0.697295 6 7 0 1.541061 -1.028279 0.241963 7 7 0 -1.823957 2.732797 -0.429178 8 7 0 -3.466278 3.759405 0.714490 9 7 0 8.629827 0.991728 -1.645844 10 6 0 -1.554005 -0.222490 -0.148042 11 6 0 -0.891249 -1.574412 0.258638 12 6 0 -1.417123 0.803488 1.000095 13 6 0 -3.033838 -0.459020 -0.479764 14 6 0 -0.807057 -2.534074 -0.932200 15 6 0 0.474443 -1.399979 0.874076 16 6 0 -3.958615 -0.880212 0.471235 17 6 0 -3.520136 -0.263883 -1.771325 18 6 0 2.646807 -0.984798 1.067097 19 6 0 -5.295196 -1.101256 0.199425 20 6 0 -4.854814 -0.472603 -2.096996 21 6 0 -3.096036 2.667807 1.360348 22 6 0 2.403134 -1.339538 2.362634 23 6 0 -5.719276 -0.887650 -1.100538 24 6 0 3.942765 -0.568976 0.499842 25 6 0 -2.662335 3.750480 -0.374489 26 6 0 5.123748 -0.629107 1.248039 27 6 0 4.000776 -0.101251 -0.816957 28 6 0 6.329865 -0.228339 0.701855 29 6 0 5.202488 0.301158 -1.373911 30 6 0 6.374318 0.240203 -0.615033 31 6 0 7.622263 0.655902 -1.185763 32 1 0 -1.536900 -2.014331 1.022457 33 1 0 -0.359623 1.030101 1.143036 34 1 0 -1.830319 0.414698 1.929003 35 1 0 -0.148686 -2.126411 -1.698753 36 1 0 -1.794582 -2.698511 -1.367332 37 1 0 -0.410350 -3.498482 -0.607872 38 1 0 -1.055014 1.212140 -1.357826 39 1 0 -2.820792 0.053052 -2.534419 40 1 0 -5.976134 -1.427381 0.974954 41 1 0 -5.224439 -0.319177 -3.103437 42 1 0 -3.498531 2.302258 2.294181 43 1 0 3.089279 -1.380374 3.194727 44 1 0 -2.688826 4.508225 -1.144526 45 1 0 5.108282 -0.998570 2.266788 46 1 0 3.087389 -0.056810 -1.396420 47 1 0 7.239446 -0.279297 1.288870 48 1 0 5.237979 0.663931 -2.394644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417502 0.000000 3 F 8.735708 4.677205 0.000000 4 O 4.623893 4.258238 6.295287 0.000000 5 N 5.099297 3.599485 6.180178 2.940301 0.000000 6 N 2.557119 5.302380 8.708733 3.123348 4.794818 7 N 5.967981 4.723354 6.518852 2.786883 1.353436 8 N 7.173851 4.960289 6.370141 4.795892 2.186479 9 N 9.346070 12.807426 15.782524 9.530152 11.046677 10 C 3.869291 2.879880 5.666231 1.408511 2.480369 11 C 2.834293 3.077867 6.358525 2.391914 3.841878 12 C 3.690875 2.944492 6.375038 2.407375 1.452379 13 C 5.021828 2.367145 4.131357 2.419988 2.912262 14 C 3.907882 4.089890 6.386855 2.813944 5.029524 15 C 1.747039 4.122797 7.828883 3.029309 4.309744 16 C 5.222610 1.354674 3.584979 3.732063 3.462103 17 C 6.261436 3.611038 3.609139 2.750460 3.658280 18 C 2.535371 6.228484 9.968433 4.402178 5.653433 19 C 6.520814 2.334647 2.342973 4.864077 4.498852 20 C 7.398284 4.104930 2.352436 4.137920 4.651515 21 C 5.973680 3.806100 6.089222 4.213095 1.340199 22 C 1.716439 5.984328 10.140372 5.146951 5.882989 23 C 7.482407 3.586292 1.341978 4.990851 4.980451 24 C 3.982001 7.607280 11.130015 5.192372 6.598490 25 C 7.103078 5.358703 6.590306 4.030712 2.090724 26 C 4.704289 8.694165 12.429101 6.560129 7.734556 27 C 4.972036 8.028688 11.072765 4.900740 6.654126 28 C 6.077263 9.966091 13.533548 7.478234 8.743866 29 C 6.288567 9.389291 12.294178 6.068320 7.800865 30 C 6.761107 10.281496 13.475468 7.269626 8.776276 31 C 8.190991 11.675605 14.740247 8.497030 10.013316 32 H 2.769562 2.323303 6.055486 3.302972 4.109178 33 H 3.307865 3.873643 7.430312 2.591604 2.073604 34 H 3.421670 2.289601 6.338429 3.353478 2.059810 35 H 4.373722 4.944147 6.947421 2.524717 5.193525 36 H 4.778758 3.913547 5.458848 3.100358 5.179616 37 H 3.806142 4.597452 7.070032 3.842749 5.940841 38 H 5.232117 4.595929 6.388157 0.976243 2.456185 39 H 6.478027 4.487078 4.492565 2.333284 3.859426 40 H 6.916161 2.572587 2.607653 5.834664 5.198114 41 H 8.356036 5.187761 2.591623 4.761094 5.448744 42 H 5.871204 3.439362 6.122824 4.886796 2.129362 43 H 2.452215 6.796248 11.098899 6.191200 6.709788 44 H 8.040887 6.359065 7.080973 4.627118 3.131971 45 H 4.434233 8.668539 12.661862 7.058911 7.991825 46 H 4.900544 7.409766 10.152760 3.966573 5.986896 47 H 6.776526 10.823528 14.525016 8.518320 9.655453 48 H 7.110702 9.865554 12.416057 6.217377 8.094043 6 7 8 9 10 6 N 0.000000 7 N 5.091117 0.000000 8 N 6.943965 2.249249 0.000000 9 N 7.608866 10.667389 12.631190 0.000000 10 C 3.221931 2.980878 4.500692 10.364756 0.000000 11 C 2.492924 4.460391 5.940385 10.043058 1.559592 12 C 3.561038 2.435276 3.608053 10.391229 1.545828 13 C 4.666331 3.413806 4.405492 11.811244 1.534891 14 C 3.026505 5.387676 7.027868 10.099274 2.552696 15 C 1.294373 4.905197 6.494151 8.864567 2.558478 16 C 5.506444 4.292010 4.672003 12.901746 2.568706 17 C 5.500304 3.695738 4.729590 12.215315 2.549987 18 C 1.380366 6.003922 7.746070 6.860265 4.438975 19 C 6.836779 5.210049 5.218837 14.201826 3.858688 20 C 6.832769 4.716175 5.267103 13.571416 3.841395 21 C 6.034443 2.196545 1.321286 12.220568 3.606510 22 C 2.310259 6.499725 7.947679 7.763659 4.817701 23 C 7.384753 5.360212 5.474070 14.481925 4.324253 24 C 2.458788 6.709684 8.583406 5.385937 5.545655 25 C 6.394145 1.319677 1.353617 11.693587 4.130879 26 C 3.742615 7.898484 9.660862 4.826412 6.834234 27 C 2.833883 6.489200 8.544407 4.828019 5.596226 28 C 4.876889 8.748278 10.576704 3.505721 7.929550 29 C 4.217167 7.495086 9.563912 3.506777 6.886739 30 C 5.069898 8.570839 10.535167 2.591270 7.955531 31 C 6.469612 9.701391 11.670408 1.157428 9.276440 32 H 3.324953 4.972411 6.095356 10.932454 2.140340 33 H 2.943036 2.741405 4.157410 9.412201 2.159263 34 H 4.036643 3.306757 3.916435 11.069198 2.190085 35 H 2.797770 5.294361 7.174467 9.316001 2.829230 36 H 4.062760 5.511815 6.988077 11.061814 2.770419 37 H 3.260695 6.392109 7.985253 10.147127 3.500217 38 H 3.783967 1.940633 4.073972 9.691630 1.941837 39 H 5.282361 3.550599 4.970826 11.523340 2.715781 40 H 7.563384 6.043116 5.768012 15.035118 4.718909 41 H 7.580668 5.294288 5.856836 13.992274 4.713363 42 H 6.379777 3.225871 2.149358 12.819451 4.014969 43 H 3.352576 7.361437 8.691619 7.730179 5.837370 44 H 7.104026 2.100444 2.149675 11.862925 4.965930 45 H 4.101934 8.321494 9.928295 5.627722 7.128799 46 H 2.453402 5.730513 7.872102 5.646261 4.809203 47 H 5.841967 9.704106 11.456594 3.487293 8.910260 48 H 4.845872 7.616705 9.747449 3.488951 7.208607 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904519 3.077191 0.000000 15 C 1.508080 2.906746 3.876380 2.488181 0.000000 16 C 3.152118 3.094143 1.391766 3.825861 4.481568 17 C 3.570614 3.639054 1.393805 3.635753 4.923975 18 C 3.676831 4.440494 5.910918 4.280960 2.220089 19 C 4.429688 4.394152 2.446938 4.845301 5.816625 20 C 4.740553 4.799802 2.435483 4.689430 6.171570 21 C 4.906248 2.534603 3.628626 6.128194 5.434304 22 C 3.915983 4.587313 6.198000 4.752702 2.437069 23 C 5.062494 5.077512 2.789383 5.183526 6.521023 24 C 4.943356 5.555386 7.045900 5.336024 3.586066 25 C 5.647306 3.482067 4.227172 6.576376 6.158370 26 C 6.168687 6.700507 8.340290 6.599756 4.727591 27 C 5.221017 5.785660 7.051773 5.389542 4.120839 28 C 7.358861 7.821089 9.440782 7.676079 5.973974 29 C 6.581535 7.050354 8.319522 6.659450 5.504700 30 C 7.539535 7.976998 9.435074 7.705151 6.302077 31 C 8.918547 9.301089 10.737503 9.016300 7.717571 32 H 1.092618 2.820453 2.629920 2.150230 2.108305 33 H 2.801477 1.090914 3.464446 4.148511 2.583272 34 H 2.761980 1.088466 2.830901 4.234242 3.117347 35 H 2.165059 4.180553 3.548271 1.089608 2.745076 36 H 2.173335 4.243958 2.709031 1.091597 3.443627 37 H 2.164290 4.701713 4.017142 1.092084 2.717121 38 H 3.225623 2.420311 2.734869 3.778460 3.760823 39 H 3.764697 3.876368 2.128195 3.649036 4.958600 40 H 5.137196 5.075627 3.422139 5.619730 6.451424 41 H 5.626340 5.709203 3.420811 5.397528 7.033208 42 H 5.096069 2.872842 3.941492 6.406533 5.613179 43 H 4.950038 5.467479 7.200232 5.791717 3.496165 44 H 6.496047 4.465613 5.023392 7.292470 6.999136 45 H 6.352844 6.887150 8.609807 6.898009 4.855228 46 H 4.568576 5.174362 6.202536 4.638862 3.713050 47 H 8.297403 8.728803 10.425964 8.646582 6.869734 48 H 7.043970 7.472223 8.564505 6.993457 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633068 6.826972 0.000000 19 C 1.381734 2.781346 7.990108 0.000000 20 C 2.750477 1.389601 8.157705 2.421299 0.000000 21 C 3.758059 4.310689 6.812324 4.515516 4.990862 22 C 6.652836 7.302861 1.365149 8.000034 8.562575 23 C 2.360180 2.382279 8.642883 1.383971 1.382926 24 C 7.907559 7.806803 1.474515 9.258158 9.173344 25 C 4.882509 4.336137 7.258651 5.549836 5.060477 26 C 9.118980 9.163333 2.508882 10.482218 10.525466 27 C 8.100502 7.582967 2.482649 9.404688 8.955327 28 C 10.311690 10.155806 3.777638 11.668610 11.532141 29 C 9.419449 8.749937 3.760813 10.707172 10.112907 30 C 10.450111 9.974535 4.269020 11.774567 11.348908 31 C 11.799238 11.195622 5.702845 13.109809 12.561103 32 H 2.730343 3.847403 4.308751 3.954222 4.807958 33 H 4.129572 4.489626 3.619973 5.458294 5.741313 34 H 2.886438 4.124122 4.769290 4.158718 5.113075 35 H 4.558226 3.852396 4.094873 5.580375 5.004131 36 H 3.371880 3.011338 5.346886 4.154546 3.853842 37 H 4.539823 4.635410 4.297713 5.500922 5.579130 38 H 4.019241 2.902835 4.940675 5.075034 4.221754 39 H 3.346577 1.082517 6.628929 3.863807 2.145902 40 H 2.150235 3.863638 8.634783 1.082349 3.406734 41 H 3.833451 2.163846 8.932689 3.394930 1.083091 42 H 3.696339 4.807690 7.076415 4.381771 5.368593 43 H 7.572344 8.342218 2.208862 8.907815 9.588274 44 H 5.767001 4.884360 7.970795 6.329743 5.514286 45 H 9.243736 9.554879 2.738304 10.607398 10.889561 46 H 7.335687 6.621391 2.669118 8.596820 7.983876 47 H 11.243941 11.186315 4.651801 12.608718 12.560756 48 H 9.755767 8.829154 4.627757 10.990581 10.160944 21 22 23 24 25 21 C 0.000000 22 C 6.877809 0.000000 23 C 5.057531 8.841454 0.000000 24 C 7.794995 2.536578 9.798867 0.000000 25 C 2.090439 7.684992 5.602167 7.940371 0.000000 26 C 8.857036 3.024694 11.097469 1.399334 9.079453 27 C 7.922946 3.767707 9.755934 1.398602 7.708999 28 C 9.882756 4.405924 12.201028 2.419729 9.891874 29 C 9.052221 4.948741 10.989673 2.419707 8.645931 30 C 9.974116 5.208876 12.155771 2.794668 9.697474 31 C 11.198766 6.619079 13.430803 4.228510 10.770680 32 H 4.946462 4.216075 4.823773 5.691125 6.037475 33 H 3.196445 3.838676 6.118601 4.634790 3.873735 34 H 2.646112 4.602989 5.098845 6.028151 4.138328 35 H 6.405427 4.860640 5.737932 4.898917 6.527630 36 H 6.158846 5.777566 4.330545 6.398312 6.582417 37 H 7.007847 4.626083 5.936653 5.362709 7.594298 38 H 3.697729 5.684336 5.121586 5.621485 3.161266 39 H 4.699139 7.294508 3.367809 7.439043 4.285017 40 H 5.021360 8.493851 2.159851 9.967304 6.293846 41 H 5.777331 9.439224 2.140006 9.853103 5.529343 42 H 1.080589 6.935201 5.160556 8.175360 3.149344 43 H 7.616485 1.079278 9.812376 2.940954 8.493882 44 H 3.134861 8.510263 6.188782 8.512339 1.080665 45 H 9.031876 2.728236 11.339629 2.159880 9.482210 46 H 7.297811 4.030395 8.850716 2.142379 6.971307 47 H 10.747684 5.066260 13.191203 3.402145 10.819017 48 H 9.357953 5.889137 11.141972 3.402306 8.719104 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140780 8.073323 7.518206 8.387591 33 H 5.729864 4.912699 6.821111 6.148452 7.004335 34 H 7.064862 6.465924 8.276955 7.770618 8.591777 35 H 6.222865 4.700731 7.164999 5.885038 7.023168 36 H 7.680226 6.374547 8.740132 7.612952 8.713949 37 H 6.504149 5.571619 7.605243 6.821146 7.746583 38 H 6.953978 5.251529 7.800878 6.323487 7.529368 39 H 8.825420 7.036142 9.710158 8.110571 9.395165 40 H 11.131900 10.222931 12.367291 11.552775 12.563541 41 H 11.230154 9.506844 12.165132 10.587582 11.875868 42 H 9.166842 8.467327 10.273109 9.652307 10.497082 43 H 2.914285 4.308200 4.247704 5.307132 5.285076 44 H 9.651573 8.130520 10.352823 8.945663 10.031798 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792683 0.000000 33 H 8.323090 3.266357 0.000000 34 H 9.955463 2.609234 1.777474 0.000000 35 H 8.269949 3.056907 4.252508 4.737693 0.000000 36 H 9.998100 2.499118 4.718432 4.534222 1.773728 37 H 9.061774 2.475841 4.855545 4.874939 1.772307 38 H 8.696789 4.038325 2.602117 3.469906 3.476145 39 H 10.547023 4.309735 4.531628 4.586279 3.548035 40 H 13.925702 4.478121 6.132917 4.635866 6.449535 41 H 13.025591 5.787442 6.596933 6.114252 5.567990 42 H 11.768285 4.908993 3.577186 2.545421 6.839450 43 H 6.624429 5.149970 4.681320 5.387651 5.914992 44 H 11.007300 6.968966 4.770270 5.190431 7.125859 45 H 4.580118 6.836562 5.939386 7.089119 6.680812 46 H 4.595369 5.573769 4.417250 5.955216 3.853159 47 H 2.673005 8.950172 7.712434 9.118774 8.180599 48 H 2.673250 8.046655 6.631923 8.289564 6.106261 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979979 4.813313 0.000000 39 H 3.160111 4.704808 2.417815 0.000000 40 H 4.958574 6.145954 6.051971 4.946065 0.000000 41 H 4.520975 6.285800 4.772441 2.497970 4.292602 42 H 6.427892 7.183826 4.527281 5.369695 4.667878 43 H 6.811898 5.585118 6.679972 8.355044 9.333345 44 H 7.265422 8.341871 3.684972 4.668809 7.108446 45 H 7.984119 6.705858 7.484068 9.328865 11.167676 46 H 5.550952 4.970020 4.332577 6.017783 9.468333 47 H 9.722225 8.513528 8.833315 10.767376 13.269069 48 H 7.862461 7.240295 6.401351 8.083100 11.894709 41 42 43 44 45 41 H 0.000000 42 H 6.243793 0.000000 43 H 10.483841 7.600789 0.000000 44 H 5.794003 4.164927 9.321546 0.000000 45 H 11.664734 9.218104 2.254599 10.136901 0.000000 46 H 8.489360 7.909492 4.778122 7.366658 4.288357 47 H 13.215233 11.089599 4.697717 11.287709 2.452659 48 H 10.532383 10.049666 6.327492 8.898069 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747196 0.0627363 0.0596136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4848139881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3456 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2117. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3345 3010. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000604 -0.000002736 -0.000001957 2 9 0.000000409 -0.000002019 -0.000000389 3 9 -0.000000265 0.000001183 0.000000321 4 8 -0.000000271 0.000001327 0.000000546 5 7 -0.000000076 -0.000000850 0.000002705 6 7 0.000000129 -0.000000233 -0.000001344 7 7 -0.000000223 0.000000290 0.000003279 8 7 0.000000083 -0.000000858 0.000004863 9 7 -0.000000276 0.000002120 -0.000000579 10 6 -0.000000025 0.000000041 0.000000169 11 6 0.000000087 -0.000000273 -0.000001430 12 6 0.000000160 -0.000001168 0.000001188 13 6 -0.000000115 0.000000363 0.000000232 14 6 -0.000000079 0.000000937 -0.000002452 15 6 0.000000186 -0.000000946 -0.000001428 16 6 0.000000139 -0.000000678 -0.000000085 17 6 -0.000000300 0.000001731 0.000000569 18 6 0.000000207 -0.000001039 -0.000001462 19 6 0.000000098 -0.000000440 -0.000000030 20 6 -0.000000417 0.000002019 0.000000542 21 6 0.000000268 -0.000001604 0.000003577 22 6 0.000000523 -0.000002446 -0.000001778 23 6 -0.000000153 0.000000923 0.000000302 24 6 0.000000130 -0.000000400 -0.000001304 25 6 -0.000000278 0.000000262 0.000004608 26 6 0.000000322 -0.000001119 -0.000001592 27 6 -0.000000136 0.000000995 -0.000000822 28 6 0.000000153 -0.000000428 -0.000001540 29 6 -0.000000116 0.000001627 -0.000000562 30 6 -0.000000062 0.000000921 -0.000000942 31 6 -0.000000560 0.000001441 -0.000000616 32 1 0.000000285 -0.000001188 -0.000001745 33 1 0.000000189 -0.000001240 0.000001281 34 1 0.000000365 -0.000002168 0.000000898 35 1 -0.000000253 0.000001780 -0.000002137 36 1 -0.000000155 0.000001359 -0.000002427 37 1 0.000000028 0.000000605 -0.000003553 38 1 -0.000000297 0.000001383 0.000001594 39 1 -0.000000513 0.000002563 0.000000707 40 1 0.000000248 -0.000001302 -0.000000252 41 1 -0.000000604 0.000003082 0.000000787 42 1 0.000000380 -0.000002588 0.000003234 43 1 0.000000688 -0.000003295 -0.000001992 44 1 -0.000000404 0.000001088 0.000005423 45 1 0.000000470 -0.000002203 -0.000001954 46 1 -0.000000291 0.000001550 -0.000000597 47 1 0.000000229 -0.000001064 -0.000001632 48 1 -0.000000507 0.000002695 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005423 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000075 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 3.50D-11 DEPred=-4.57D-12 R=-7.65D+00 Trust test=-7.65D+00 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.26451391D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35676 0.64324 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 -0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 -0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 -0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 -0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 0.00000 0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 -0.00000 0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 0.00000 0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 -0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 -0.00000 0.00000 0.00000 1.56096 A2 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 0.00000 0.00000 1.79603 A8 1.79402 -0.00000 -0.00000 0.00000 0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 0.00000 1.92916 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A14 1.92642 0.00000 -0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90046 -0.00000 -0.00000 0.00000 -0.00000 1.90046 A20 1.87173 0.00000 -0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 -0.00000 0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94246 0.00000 -0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 -0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 -0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 0.00000 2.11189 A29 2.03054 0.00000 -0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 -0.00000 -0.00000 -0.00000 -0.00000 1.89921 A34 1.89635 -0.00000 -0.00000 0.00000 0.00000 1.89636 A35 1.89018 -0.00000 -0.00000 0.00000 0.00000 1.89018 A36 1.98286 -0.00000 -0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 -0.00000 0.00000 -0.00000 2.11027 A38 2.18972 0.00000 0.00000 -0.00000 0.00000 2.18972 A39 2.07788 -0.00000 -0.00000 0.00000 0.00000 2.07788 A40 2.04404 0.00000 -0.00000 0.00000 0.00000 2.04404 A41 2.16126 0.00000 0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 0.00000 -0.00000 0.00000 0.00000 2.13087 A43 2.05873 0.00000 0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 -0.00000 -0.00000 0.00000 0.00000 2.09355 A45 1.99996 0.00000 -0.00000 0.00000 0.00000 1.99996 A46 2.07484 0.00000 -0.00000 0.00000 0.00000 2.07484 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 0.00000 -0.00000 0.00000 0.00000 2.04485 A49 2.11276 0.00000 -0.00000 0.00000 0.00000 2.11276 A50 2.12558 -0.00000 0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 -0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 -0.00000 0.00000 0.00000 2.12267 A53 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A54 1.92813 0.00000 -0.00000 0.00000 0.00000 1.92813 A55 2.14383 -0.00000 -0.00000 0.00000 0.00000 2.14383 A56 2.21121 -0.00000 0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 -0.00000 0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 0.00000 -0.00000 0.00000 0.00000 2.11000 A59 2.24979 0.00000 0.00000 -0.00000 0.00000 2.24979 A60 2.06847 -0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 0.00000 -0.00000 0.00000 0.00000 2.08345 A62 2.13127 -0.00000 -0.00000 0.00000 0.00000 2.13127 A63 2.12228 -0.00000 0.00000 -0.00000 0.00000 2.12228 A64 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A65 2.07461 -0.00000 -0.00000 0.00000 -0.00000 2.07461 A66 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 0.00000 -0.00000 0.00000 0.00000 2.15804 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 -0.00000 0.00000 -0.00000 0.00000 2.10041 A71 2.07412 0.00000 -0.00000 0.00000 -0.00000 2.07412 A72 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10835 A73 2.07450 0.00000 -0.00000 -0.00000 -0.00000 2.07450 A74 2.10033 0.00000 -0.00000 0.00000 0.00000 2.10033 A75 2.09045 0.00000 0.00000 -0.00000 0.00000 2.09045 A76 2.09934 -0.00000 -0.00000 0.00000 0.00000 2.09934 A77 2.09339 0.00000 0.00000 -0.00000 -0.00000 2.09339 A78 2.09070 0.00000 0.00000 -0.00000 0.00000 2.09070 A79 2.09975 -0.00000 -0.00000 0.00000 -0.00000 2.09975 A80 2.09274 0.00000 0.00000 -0.00000 0.00000 2.09274 A81 2.09363 0.00000 -0.00000 0.00000 -0.00000 2.09363 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A84 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 A85 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D1 0.00652 0.00000 0.00000 -0.00000 0.00000 0.00652 D2 3.12154 0.00000 0.00000 0.00000 0.00000 3.12155 D3 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D4 3.13165 -0.00000 0.00000 -0.00000 0.00000 3.13165 D5 -2.81276 0.00000 -0.00000 -0.00000 -0.00000 -2.81276 D6 -0.73142 -0.00000 -0.00000 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0.00449 D25 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D26 0.00675 0.00000 -0.00000 -0.00000 -0.00000 0.00675 D27 -3.14058 -0.00000 0.00000 0.00000 0.00000 -3.14057 D28 -0.00711 -0.00000 -0.00000 0.00000 -0.00000 -0.00711 D29 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13782 D30 -0.91079 -0.00000 0.00000 0.00001 0.00001 -0.91078 D31 1.25730 0.00000 0.00000 0.00001 0.00001 1.25731 D32 -2.97769 -0.00000 0.00000 0.00001 0.00001 -2.97768 D33 -2.98017 0.00000 0.00000 0.00001 0.00001 -2.98016 D34 -0.81209 0.00000 0.00000 0.00001 0.00001 -0.81208 D35 1.23612 0.00000 0.00000 0.00001 0.00001 1.23613 D36 1.18262 0.00000 0.00000 0.00001 0.00001 1.18263 D37 -2.93248 0.00000 0.00000 0.00001 0.00001 -2.93247 D38 -0.88427 -0.00000 0.00000 0.00001 0.00001 -0.88426 D39 1.16944 -0.00000 -0.00000 -0.00000 -0.00000 1.16944 D40 -0.91659 0.00000 -0.00000 -0.00000 -0.00000 -0.91659 D41 -3.01852 0.00000 -0.00000 -0.00000 -0.00000 -3.01852 D42 -3.06351 -0.00000 -0.00000 -0.00000 -0.00000 -3.06352 D43 1.13364 -0.00000 -0.00000 -0.00000 -0.00000 1.13364 D44 -0.96829 0.00000 -0.00000 -0.00000 -0.00000 -0.96829 D45 -0.95309 0.00000 -0.00000 -0.00000 -0.00000 -0.95310 D46 -3.03912 0.00000 -0.00000 -0.00000 -0.00000 -3.03913 D47 1.14213 0.00000 -0.00000 -0.00000 -0.00000 1.14213 D48 -3.09324 0.00000 -0.00000 -0.00000 -0.00000 -3.09324 D49 0.05333 0.00000 -0.00000 -0.00000 -0.00000 0.05333 D50 1.13171 -0.00000 -0.00000 -0.00000 -0.00000 1.13171 D51 -2.00490 -0.00000 -0.00000 -0.00000 -0.00000 -2.00490 D52 -0.98601 0.00000 -0.00000 -0.00000 -0.00000 -0.98601 D53 2.16056 0.00000 -0.00000 -0.00000 -0.00000 2.16056 D54 1.12514 -0.00000 -0.00000 0.00000 0.00000 1.12515 D55 -0.97777 -0.00000 -0.00000 0.00000 0.00000 -0.97777 D56 -3.06705 -0.00000 -0.00000 0.00000 0.00000 -3.06705 D57 -1.07359 0.00000 -0.00000 0.00000 0.00000 -1.07359 D58 3.10668 0.00000 -0.00000 0.00000 0.00000 3.10669 D59 1.01740 0.00000 -0.00000 0.00000 0.00000 1.01741 D60 -3.11879 0.00000 -0.00000 0.00000 0.00000 -3.11878 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-0.00000 -0.00000 -0.00000 -0.00000 3.14100 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D100 3.13832 0.00000 -0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 -0.00000 0.00000 0.00000 -3.13575 D102 0.01326 0.00000 -0.00000 0.00000 0.00000 0.01326 D103 0.00513 0.00000 -0.00000 0.00000 0.00000 0.00513 D104 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D105 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D106 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00406 D108 3.13929 -0.00000 0.00000 -0.00000 0.00000 3.13929 D109 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D112 -0.00646 0.00000 0.00000 -0.00000 0.00000 -0.00646 D113 0.00066 -0.00000 -0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13974 D115 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D117 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 -0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 -0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.309097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747300 -1.743814 2.565064 2 9 0 -3.543917 -1.092399 1.743305 3 9 0 -7.012261 -1.094052 -1.394661 4 8 0 -0.864937 0.257840 -1.278701 5 7 0 -2.114348 2.041050 0.697281 6 7 0 1.541057 -1.028288 0.241957 7 7 0 -1.823953 2.732781 -0.429204 8 7 0 -3.466226 3.759428 0.714498 9 7 0 8.629818 0.991768 -1.645816 10 6 0 -1.554007 -0.222501 -0.148054 11 6 0 -0.891253 -1.574425 0.258624 12 6 0 -1.417112 0.803480 1.000079 13 6 0 -3.033843 -0.459026 -0.479765 14 6 0 -0.807060 -2.534085 -0.932215 15 6 0 0.474439 -1.399995 0.874066 16 6 0 -3.958615 -0.880213 0.471241 17 6 0 -3.520150 -0.263888 -1.771322 18 6 0 2.646800 -0.984808 1.067094 19 6 0 -5.295198 -1.101251 0.199442 20 6 0 -4.854832 -0.472602 -2.096983 21 6 0 -3.095988 2.667827 1.360354 22 6 0 2.403126 -1.339556 2.362629 23 6 0 -5.719287 -0.887644 -1.100518 24 6 0 3.942758 -0.568976 0.499844 25 6 0 -2.662311 3.750480 -0.374501 26 6 0 5.123737 -0.629095 1.248048 27 6 0 4.000773 -0.101253 -0.816954 28 6 0 6.329854 -0.228317 0.701871 29 6 0 5.202485 0.301166 -1.373902 30 6 0 6.374311 0.240223 -0.615018 31 6 0 7.622255 0.655933 -1.185741 32 1 0 -1.536906 -2.014344 1.022442 33 1 0 -0.359610 1.030086 1.143014 34 1 0 -1.830306 0.414694 1.928989 35 1 0 -0.148685 -2.126423 -1.698765 36 1 0 -1.794585 -2.698516 -1.367350 37 1 0 -0.410359 -3.498496 -0.607887 38 1 0 -1.055020 1.212123 -1.357847 39 1 0 -2.820811 0.053043 -2.534422 40 1 0 -5.976132 -1.427372 0.974976 41 1 0 -5.224464 -0.319175 -3.103421 42 1 0 -3.498467 2.302292 2.294199 43 1 0 3.089269 -1.380394 3.194722 44 1 0 -2.688806 4.508220 -1.144543 45 1 0 5.108269 -0.998556 2.266798 46 1 0 3.087388 -0.056820 -1.396422 47 1 0 7.239432 -0.279265 1.288891 48 1 0 5.237978 0.663938 -2.394635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417486 0.000000 3 F 8.735698 4.677205 0.000000 4 O 4.623901 4.258238 6.295288 0.000000 5 N 5.099299 3.599491 6.180181 2.940301 0.000000 6 N 2.557119 5.302369 8.708737 3.123353 4.794803 7 N 5.967989 4.723354 6.518842 2.786878 1.353436 8 N 7.173846 4.960313 6.370179 4.795901 2.186479 9 N 9.346069 12.807409 15.782534 9.530152 11.046638 10 C 3.869292 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077865 6.358526 2.391914 3.841879 12 C 3.690877 2.944493 6.375037 2.407375 1.452379 13 C 5.021824 2.367145 4.131356 2.419989 2.912265 14 C 3.907880 4.089896 6.386867 2.813938 5.029524 15 C 1.747038 4.122787 7.828882 3.029315 4.309740 16 C 5.222599 1.354674 3.584979 3.732064 3.462108 17 C 6.261435 3.611038 3.609139 2.750460 3.658281 18 C 2.535371 6.228468 9.968432 4.402184 5.653416 19 C 6.520801 2.334647 2.342973 4.864077 4.498856 20 C 7.398280 4.104931 2.352436 4.137921 4.651516 21 C 5.973673 3.806126 6.089256 4.213103 1.340199 22 C 1.716439 5.984310 10.140365 5.146959 5.882979 23 C 7.482398 3.586292 1.341979 4.990851 4.980453 24 C 3.982001 7.607264 11.130018 5.192377 6.598466 25 C 7.103081 5.358713 6.590317 4.030715 2.090724 26 C 4.704288 8.694145 12.429101 6.560132 7.734526 27 C 4.972036 8.028676 11.072774 4.900744 6.654102 28 C 6.077263 9.966071 13.533550 7.478237 8.743832 29 C 6.288567 9.389278 12.294189 6.068324 7.800836 30 C 6.761107 10.281479 13.475475 7.269628 8.776243 31 C 8.190990 11.675588 14.740256 8.497032 10.013279 32 H 2.769561 2.323300 6.055481 3.302971 4.109184 33 H 3.307869 3.873642 7.430312 2.591607 2.073604 34 H 3.421667 2.289600 6.338424 3.353478 2.059810 35 H 4.373719 4.944153 6.947442 2.524713 5.193524 36 H 4.778757 3.913560 5.458865 3.100346 5.179618 37 H 3.806140 4.597454 7.070041 3.842745 5.940842 38 H 5.232127 4.595930 6.388155 0.976243 2.456185 39 H 6.478030 4.487078 4.492565 2.333285 3.859425 40 H 6.916145 2.572587 2.607652 5.834665 5.198119 41 H 8.356033 5.187761 2.591623 4.761095 5.448744 42 H 5.871191 3.439401 6.122874 4.886806 2.129362 43 H 2.452215 6.796228 11.098890 6.191209 6.709778 44 H 8.040893 6.359074 7.080979 4.627119 3.131972 45 H 4.434233 8.668516 12.661858 7.058915 7.991795 46 H 4.900545 7.409759 10.152772 3.966579 5.986878 47 H 6.776525 10.823507 14.525016 8.518322 9.655417 48 H 7.110702 9.865544 12.416072 6.217379 8.094015 6 7 8 9 10 6 N 0.000000 7 N 5.091108 0.000000 8 N 6.943947 2.249248 0.000000 9 N 7.608866 10.667361 12.631124 0.000000 10 C 3.221928 2.980873 4.500704 10.364749 0.000000 11 C 2.492925 4.460387 5.940395 10.043059 1.559592 12 C 3.561023 2.435276 3.608054 10.391199 1.545828 13 C 4.666331 3.413798 4.405516 11.811243 1.534891 14 C 3.026509 5.387668 7.027882 10.099284 2.552696 15 C 1.294373 4.905196 6.494146 8.864567 2.558478 16 C 5.506440 4.292005 4.672033 12.901739 2.568706 17 C 5.500311 3.695726 4.729618 12.215325 2.549987 18 C 1.380366 6.003916 7.746043 6.860265 4.438972 19 C 6.836777 5.210043 5.218872 14.201824 3.858688 20 C 6.832775 4.716163 5.267137 13.571430 3.841396 21 C 6.034423 2.196545 1.321286 12.220506 3.606522 22 C 2.310259 6.499727 7.947657 7.763659 4.817700 23 C 7.384756 5.360202 5.474107 14.481932 4.324253 24 C 2.458789 6.709671 8.583367 5.385937 5.545650 25 C 6.394133 1.319677 1.353617 11.693541 4.130882 26 C 3.742616 7.898467 9.660811 4.826412 6.834229 27 C 2.833882 6.489186 8.544371 4.828019 5.596222 28 C 4.876889 8.748257 10.576646 3.505721 7.929543 29 C 4.217167 7.495067 9.563866 3.506777 6.886734 30 C 5.069898 8.570817 10.535111 2.591270 7.955525 31 C 6.469612 9.701365 11.670346 1.157428 9.276433 32 H 3.324954 4.972410 6.095371 10.932455 2.140340 33 H 2.943015 2.741412 4.157403 9.412165 2.159263 34 H 4.036628 3.306757 3.916435 11.069167 2.190084 35 H 2.797772 5.294352 7.174479 9.316010 2.829231 36 H 4.062762 5.511803 6.988099 11.061822 2.770418 37 H 3.260703 6.392103 7.985266 10.147146 3.500217 38 H 3.783969 1.940628 4.073977 9.691624 1.941836 39 H 5.282371 3.550586 4.970848 11.523356 2.715781 40 H 7.563380 6.043111 5.768048 15.035111 4.718910 41 H 7.580677 5.294275 5.856869 13.992295 4.713364 42 H 6.379754 3.225871 2.149358 12.819380 4.014985 43 H 3.352576 7.361440 8.691593 7.730178 5.837369 44 H 7.104016 2.100444 2.149676 11.862882 4.965932 45 H 4.101935 8.321478 9.928243 5.627721 7.128793 46 H 2.453401 5.730502 7.872077 5.646261 4.809201 47 H 5.841967 9.704083 11.456530 3.487292 8.910252 48 H 4.845872 7.616686 9.747406 3.488951 7.208603 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529362 0.000000 14 C 1.531710 3.904518 3.077197 0.000000 15 C 1.508080 2.906741 3.876380 2.488182 0.000000 16 C 3.152117 3.094143 1.391767 3.825869 4.481562 17 C 3.570615 3.639053 1.393805 3.635760 4.923978 18 C 3.676831 4.440478 5.910916 4.280963 2.220089 19 C 4.429688 4.394152 2.446938 4.845311 5.816621 20 C 4.740554 4.799801 2.435483 4.689440 6.171573 21 C 4.906258 2.534603 3.628651 6.128209 5.434298 22 C 3.915983 4.587304 6.197996 4.752703 2.437069 23 C 5.062495 5.077511 2.789383 5.183538 6.521022 24 C 4.943356 5.555365 7.045898 5.336030 3.586066 25 C 5.647309 3.482068 4.227180 6.576378 6.158368 26 C 6.168688 6.700483 8.340286 6.599764 4.727592 27 C 5.221017 5.785640 7.051774 5.389547 4.120839 28 C 7.358862 7.821062 9.440779 7.676089 5.973974 29 C 6.581536 7.050331 8.319523 6.659457 5.504700 30 C 7.539536 7.976971 9.435072 7.705160 6.302077 31 C 8.918548 9.301061 10.737502 9.016309 7.717572 32 H 1.092618 2.820458 2.629917 2.150230 2.108304 33 H 2.801475 1.090914 3.464447 4.148506 2.583266 34 H 2.761980 1.088466 2.830898 4.234243 3.117340 35 H 2.165059 4.180549 3.548282 1.089608 2.745075 36 H 2.173335 4.243958 2.709038 1.091597 3.443628 37 H 2.164290 4.701712 4.017145 1.092084 2.717123 38 H 3.225623 2.420312 2.734868 3.778454 3.760829 39 H 3.764698 3.876366 2.128195 3.649040 4.958606 40 H 5.137196 5.075627 3.422139 5.619742 6.451418 41 H 5.626342 5.709202 3.420811 5.397538 7.033211 42 H 5.096083 2.872842 3.941526 6.406556 5.613171 43 H 4.950038 5.467471 7.200227 5.791718 3.496165 44 H 6.496048 4.465614 5.023397 7.292470 6.999136 45 H 6.352846 6.887127 8.609802 6.898018 4.855228 46 H 4.568576 5.174346 6.202540 4.638864 3.713050 47 H 8.297404 8.728775 10.425960 8.646592 6.869734 48 H 7.043971 7.472201 8.564508 6.993462 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633060 6.826977 0.000000 19 C 1.381734 2.781346 7.990102 0.000000 20 C 2.750478 1.389601 8.157709 2.421299 0.000000 21 C 3.758089 4.310715 6.812295 4.515550 4.990892 22 C 6.652825 7.302863 1.365150 8.000023 8.562575 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907552 7.806809 1.474515 9.258153 9.173352 25 C 4.882520 4.336144 7.258636 5.549847 5.060486 26 C 9.118969 9.163338 2.508883 10.482210 10.525472 27 C 8.100499 7.582978 2.482650 9.404687 8.955340 28 C 10.311680 10.155812 3.777638 11.668603 11.532148 29 C 9.419445 8.749948 3.760813 10.707172 10.112921 30 C 10.450104 9.974544 4.269020 11.774563 11.348920 31 C 11.799232 11.195631 5.702845 13.109806 12.561116 32 H 2.730339 3.847398 4.308751 3.954217 4.807953 33 H 4.129571 4.489626 3.619953 5.458293 5.741313 34 H 2.886435 4.124118 4.769272 4.158714 5.113071 35 H 4.558237 3.852412 4.094874 5.580391 5.004150 36 H 3.371894 3.011343 5.346888 4.154563 3.853851 37 H 4.539828 4.635414 4.297721 5.500928 5.579137 38 H 4.019240 2.902833 4.940679 5.075033 4.221752 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634773 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696383 4.807724 7.076378 4.381821 5.368635 43 H 7.572331 8.342218 2.208862 8.907801 9.588272 44 H 5.767008 4.884363 7.970784 6.329751 5.514290 45 H 9.243723 9.554882 2.738304 10.607386 10.889563 46 H 7.335687 6.621404 2.669118 8.596824 7.983891 47 H 11.243929 11.186320 4.651801 12.608708 12.560762 48 H 9.755766 8.829167 4.627757 10.990584 10.160961 21 22 23 24 25 21 C 0.000000 22 C 6.877785 0.000000 23 C 5.057565 8.841448 0.000000 24 C 7.794954 2.536578 9.798868 0.000000 25 C 2.090439 7.684984 5.602178 7.940347 0.000000 26 C 8.856986 3.024693 11.097468 1.399334 9.079421 27 C 7.922909 3.767707 9.755941 1.398602 7.708975 28 C 9.882699 4.405923 12.201029 2.419729 9.891836 29 C 9.052176 4.948741 10.989682 2.419707 8.645899 30 C 9.974062 5.208876 12.155776 2.794668 9.697437 31 C 11.198707 6.619079 13.430809 4.228510 10.770637 32 H 4.946478 4.216075 4.823767 5.691125 6.037481 33 H 3.196436 3.838667 6.118600 4.634763 3.873736 34 H 2.646111 4.602975 5.098840 6.028128 4.138329 35 H 6.405438 4.860639 5.737951 4.898921 6.527631 36 H 6.158869 5.777568 4.330560 6.398317 6.582420 37 H 7.007861 4.626087 5.936661 5.362722 7.594300 38 H 3.697735 5.684344 5.121584 5.621486 3.161267 39 H 4.699159 7.294515 3.367809 7.439055 4.285022 40 H 5.021395 8.493836 2.159851 9.967295 6.293859 41 H 5.777359 9.439227 2.140006 9.853115 5.529351 42 H 1.080589 6.935166 5.160605 8.175311 3.149344 43 H 7.616456 1.079278 9.812367 2.940954 8.493874 44 H 3.134861 8.510259 6.188789 8.512319 1.080665 45 H 9.031824 2.728235 11.339625 2.159880 9.482178 46 H 7.297785 4.030396 8.850726 2.142379 6.971291 47 H 10.747622 5.066260 13.191202 3.402144 10.818975 48 H 9.357912 5.889137 11.141984 3.402306 8.719074 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806906 6.140780 8.073324 7.518207 8.387591 33 H 5.729835 4.912671 6.821078 6.148421 7.004302 34 H 7.064835 6.465902 8.276925 7.770594 8.591749 35 H 6.222872 4.700734 7.165006 5.885043 7.023175 36 H 7.680234 6.374550 8.740140 7.612957 8.713957 37 H 6.504166 5.571629 7.605261 6.821160 7.746600 38 H 6.953978 5.251530 7.800876 6.323485 7.529365 39 H 8.825431 7.036157 9.710171 8.110588 9.395180 40 H 11.131887 10.222927 12.367280 11.552772 12.563534 41 H 11.230165 9.506862 12.165145 10.587602 11.875885 42 H 9.166781 8.467284 10.273041 9.652255 10.497019 43 H 2.914284 4.308200 4.247703 5.307133 5.285075 44 H 9.651546 8.130500 10.352790 8.945635 10.031764 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323055 3.266361 0.000000 34 H 9.955433 2.609241 1.777474 0.000000 35 H 8.269957 3.056907 4.252498 4.737691 0.000000 36 H 9.998108 2.499119 4.718428 4.534226 1.773728 37 H 9.061792 2.475840 4.855541 4.874940 1.772307 38 H 8.696785 4.038326 2.602122 3.469906 3.476140 39 H 10.547039 4.309731 4.531629 4.586276 3.548049 40 H 13.925695 4.478116 6.132916 4.635862 6.449551 41 H 13.025610 5.787437 6.596933 6.114247 5.568010 42 H 11.768217 4.909016 3.577172 2.545420 6.839467 43 H 6.624428 5.149970 4.681312 5.387638 5.914991 44 H 11.007261 6.968970 4.770272 5.190431 7.125859 45 H 4.580118 6.836563 5.939358 7.089092 6.680819 46 H 4.595369 5.573769 4.417227 5.955200 3.853159 47 H 2.673005 8.950173 7.712400 9.118742 8.180608 48 H 2.673250 8.046655 6.631894 8.289541 6.106266 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979968 4.813310 0.000000 39 H 3.160107 4.704811 2.417811 0.000000 40 H 4.958593 6.145961 6.051970 4.946065 0.000000 41 H 4.520982 6.285808 4.772438 2.497970 4.292602 42 H 6.427927 7.183846 4.527289 5.369722 4.667930 43 H 6.811900 5.585122 6.679982 8.355051 9.333326 44 H 7.265420 8.341871 3.684972 4.668810 7.108455 45 H 7.984127 6.705875 7.484068 9.328873 11.167660 46 H 5.550952 4.970026 4.332580 6.017801 9.468334 47 H 9.722235 8.513549 8.833312 10.767388 13.269055 48 H 7.862465 7.240306 6.401348 8.083119 11.894710 41 42 43 44 45 41 H 0.000000 42 H 6.243834 0.000000 43 H 10.483843 7.600749 0.000000 44 H 5.794006 4.164927 9.321543 0.000000 45 H 11.664741 9.218040 2.254596 10.136874 0.000000 46 H 8.489380 7.909462 4.778123 7.366645 4.288357 47 H 13.215245 11.089525 4.697715 11.287672 2.452659 48 H 10.532406 10.049619 6.327493 8.898042 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747192 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4849100547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 -0.000000 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2508 965. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3500 3073. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000629 -0.000002736 -0.000001805 2 9 0.000000415 -0.000002045 -0.000000293 3 9 -0.000000219 0.000001189 0.000000305 4 8 -0.000000262 0.000001348 0.000000564 5 7 0.000000137 -0.000000764 0.000002663 6 7 -0.000000063 -0.000000288 -0.000001333 7 7 -0.000000179 0.000000354 0.000003442 8 7 -0.000000095 -0.000001009 0.000004867 9 7 -0.000000381 0.000002061 -0.000000555 10 6 -0.000000047 0.000000095 0.000000128 11 6 0.000000156 -0.000000415 -0.000001409 12 6 0.000000145 -0.000001186 0.000001247 13 6 -0.000000051 0.000000329 0.000000332 14 6 -0.000000120 0.000001001 -0.000002388 15 6 0.000000251 -0.000000839 -0.000001634 16 6 0.000000171 -0.000000619 -0.000000255 17 6 -0.000000357 0.000001706 0.000000479 18 6 0.000000401 -0.000000994 -0.000001377 19 6 0.000000011 -0.000000455 -0.000000096 20 6 -0.000000346 0.000002028 0.000000530 21 6 0.000000036 -0.000001499 0.000003501 22 6 0.000000468 -0.000002464 -0.000001862 23 6 -0.000000211 0.000000884 0.000000427 24 6 0.000000073 -0.000000397 -0.000001302 25 6 -0.000000113 0.000000208 0.000004567 26 6 0.000000248 -0.000001156 -0.000001580 27 6 -0.000000143 0.000001001 -0.000000789 28 6 0.000000196 -0.000000485 -0.000001498 29 6 -0.000000293 0.000001668 -0.000000629 30 6 -0.000000120 0.000000859 -0.000000845 31 6 -0.000000253 0.000001575 -0.000000727 32 1 0.000000278 -0.000001177 -0.000001737 33 1 0.000000197 -0.000001274 0.000001231 34 1 0.000000387 -0.000002097 0.000000898 35 1 -0.000000251 0.000001765 -0.000002149 36 1 -0.000000167 0.000001364 -0.000002425 37 1 0.000000029 0.000000596 -0.000003561 38 1 -0.000000328 0.000001365 0.000001574 39 1 -0.000000517 0.000002574 0.000000697 40 1 0.000000268 -0.000001293 -0.000000234 41 1 -0.000000595 0.000003076 0.000000781 42 1 0.000000388 -0.000002616 0.000003229 43 1 0.000000676 -0.000003322 -0.000001985 44 1 -0.000000426 0.000001102 0.000005445 45 1 0.000000505 -0.000002242 -0.000001982 46 1 -0.000000283 0.000001599 -0.000000590 47 1 0.000000258 -0.000001119 -0.000001634 48 1 -0.000000504 0.000002743 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005445 RMS 0.000001479 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 0.000000031 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -3.09D-11 DEPred=-2.31D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.44731421D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 -0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 0.00000 0.00000 0.00000 0.00000 1.94246 A26 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 -0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 0.00000 0.00000 0.00000 0.00000 2.16126 A42 2.13087 -0.00000 0.00000 -0.00000 -0.00000 2.13087 A43 2.05873 0.00000 0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A45 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A46 2.07484 -0.00000 0.00000 -0.00000 -0.00000 2.07484 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 0.00000 -0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 0.00000 0.00000 2.12558 A51 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 A52 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A53 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A55 2.14383 -0.00000 0.00000 -0.00000 -0.00000 2.14383 A56 2.21121 0.00000 0.00000 0.00000 0.00000 2.21121 A57 1.92338 0.00000 0.00000 0.00000 0.00000 1.92338 A58 2.11000 -0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 0.00000 0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 A61 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A62 2.13127 -0.00000 0.00000 -0.00000 -0.00000 2.13127 A63 2.12228 0.00000 0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 0.00000 0.00000 0.00000 0.00000 1.99955 A67 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A68 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 -0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10835 0.00000 0.00000 -0.00000 -0.00000 2.10835 A73 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A75 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A76 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.511175D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743807 2.565072 2 9 0 -3.543923 -1.092391 1.743306 3 9 0 -7.012254 -1.094055 -1.394675 4 8 0 -0.864933 0.257843 -1.278693 5 7 0 -2.114353 2.041053 0.697283 6 7 0 1.541058 -1.028285 0.241962 7 7 0 -1.823949 2.732788 -0.429196 8 7 0 -3.466250 3.759416 0.714484 9 7 0 8.629817 0.991761 -1.645828 10 6 0 -1.554005 -0.222497 -0.148048 11 6 0 -0.891252 -1.574420 0.258634 12 6 0 -1.417115 0.803485 1.000084 13 6 0 -3.033840 -0.459024 -0.479764 14 6 0 -0.807061 -2.534084 -0.932202 15 6 0 0.474441 -1.399989 0.874073 16 6 0 -3.958615 -0.880209 0.471240 17 6 0 -3.520142 -0.263890 -1.771323 18 6 0 2.646803 -0.984806 1.067097 19 6 0 -5.295198 -1.101249 0.199436 20 6 0 -4.854822 -0.472606 -2.096989 21 6 0 -3.096010 2.667818 1.360343 22 6 0 2.403131 -1.339552 2.362632 23 6 0 -5.719281 -0.887646 -1.100527 24 6 0 3.942760 -0.568976 0.499843 25 6 0 -2.662318 3.750478 -0.374504 26 6 0 5.123744 -0.629118 1.248038 27 6 0 4.000769 -0.101234 -0.816948 28 6 0 6.329860 -0.228341 0.701858 29 6 0 5.202480 0.301183 -1.373899 30 6 0 6.374311 0.240219 -0.615024 31 6 0 7.622254 0.655927 -1.185750 32 1 0 -1.536904 -2.014337 1.022454 33 1 0 -0.359613 1.030093 1.143021 34 1 0 -1.830309 0.414700 1.928995 35 1 0 -0.148687 -2.126424 -1.698754 36 1 0 -1.794586 -2.698517 -1.367336 37 1 0 -0.410359 -3.498494 -0.607872 38 1 0 -1.055014 1.212126 -1.357839 39 1 0 -2.820800 0.053041 -2.534421 40 1 0 -5.976134 -1.427368 0.974968 41 1 0 -5.224451 -0.319181 -3.103429 42 1 0 -3.498499 2.302277 2.294182 43 1 0 3.089276 -1.380389 3.194725 44 1 0 -2.688811 4.508220 -1.144545 45 1 0 5.108281 -0.998595 2.266781 46 1 0 3.087381 -0.056786 -1.396410 47 1 0 7.239443 -0.279306 1.288870 48 1 0 5.237969 0.663970 -2.394627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417497 0.000000 3 F 8.735705 4.677205 0.000000 4 O 4.623899 4.258238 6.295287 0.000000 5 N 5.099303 3.599486 6.180180 2.940301 0.000000 6 N 2.557119 5.302374 8.708734 3.123348 4.794807 7 N 5.967989 4.723354 6.518848 2.786882 1.353436 8 N 7.173854 4.960296 6.370155 4.795895 2.186479 9 N 9.346069 12.807414 15.782525 9.530147 11.046646 10 C 3.869294 2.879880 5.666231 1.408511 2.480369 11 C 2.834293 3.077867 6.358526 2.391914 3.841879 12 C 3.690880 2.944492 6.375038 2.407375 1.452379 13 C 5.021828 2.367145 4.131356 2.419988 2.912263 14 C 3.907879 4.089894 6.386861 2.813940 5.029524 15 C 1.747038 4.122793 7.828883 3.029312 4.309742 16 C 5.222607 1.354674 3.584979 3.732063 3.462105 17 C 6.261437 3.611038 3.609139 2.750459 3.658281 18 C 2.535371 6.228477 9.968432 4.402180 5.653423 19 C 6.520810 2.334647 2.342973 4.864077 4.498854 20 C 7.398284 4.104931 2.352436 4.137920 4.651517 21 C 5.973682 3.806108 6.089234 4.213098 1.340199 22 C 1.716439 5.984321 10.140370 5.146956 5.882987 23 C 7.482404 3.586292 1.341978 4.990850 4.980452 24 C 3.982001 7.607272 11.130015 5.192372 6.598474 25 C 7.103085 5.358706 6.590310 4.030714 2.090724 26 C 4.704288 8.694157 12.429101 6.560131 7.734545 27 C 4.972036 8.028678 11.072766 4.900735 6.654098 28 C 6.077263 9.966082 13.533548 7.478235 8.743850 29 C 6.288566 9.389280 12.294180 6.068315 7.800833 30 C 6.761107 10.281485 13.475469 7.269623 8.776251 31 C 8.190990 11.675594 14.740249 8.497026 10.013287 32 H 2.769562 2.323303 6.055484 3.302971 4.109181 33 H 3.307873 3.873644 7.430312 2.591605 2.073604 34 H 3.421672 2.289602 6.338428 3.353478 2.059810 35 H 4.373718 4.944151 6.947432 2.524716 5.193525 36 H 4.778757 3.913555 5.458856 3.100351 5.179616 37 H 3.806138 4.597454 7.070035 3.842747 5.940842 38 H 5.232125 4.595929 6.388156 0.976243 2.456185 39 H 6.478030 4.487078 4.492565 2.333284 3.859426 40 H 6.916156 2.572587 2.607652 5.834664 5.198116 41 H 8.356036 5.187761 2.591623 4.761094 5.448745 42 H 5.871203 3.439375 6.122843 4.886800 2.129362 43 H 2.452215 6.796241 11.098895 6.191206 6.709786 44 H 8.040895 6.359068 7.080975 4.627119 3.131972 45 H 4.434233 8.668532 12.661861 7.058916 7.991822 46 H 4.900544 7.409756 10.152761 3.966564 5.986862 47 H 6.776525 10.823520 14.525016 8.518322 9.655441 48 H 7.110701 9.865542 12.416059 6.217368 8.094005 6 7 8 9 10 6 N 0.000000 7 N 5.091109 0.000000 8 N 6.943953 2.249249 0.000000 9 N 7.608866 10.667361 12.631145 0.000000 10 C 3.221927 2.980876 4.500697 10.364748 0.000000 11 C 2.492924 4.460390 5.940389 10.043058 1.559592 12 C 3.561027 2.435276 3.608053 10.391205 1.545828 13 C 4.666330 3.413803 4.405500 11.811240 1.534891 14 C 3.026509 5.387673 7.027873 10.099283 2.552696 15 C 1.294373 4.905197 6.494149 8.864567 2.558478 16 C 5.506442 4.292008 4.672013 12.901739 2.568706 17 C 5.500306 3.695734 4.729601 12.215315 2.549987 18 C 1.380366 6.003917 7.746056 6.860265 4.438973 19 C 6.836777 5.210046 5.218849 14.201822 3.858688 20 C 6.832770 4.716171 5.267116 13.571419 3.841395 21 C 6.034431 2.196545 1.321286 12.220526 3.606514 22 C 2.310259 6.499728 7.947672 7.763658 4.817702 23 C 7.384753 5.360208 5.474084 14.481925 4.324253 24 C 2.458788 6.709672 8.583384 5.385936 5.545650 25 C 6.394136 1.319677 1.353617 11.693550 4.130880 26 C 3.742615 7.898479 9.660844 4.826412 6.834232 27 C 2.833883 6.489174 8.544371 4.828019 5.596218 28 C 4.876888 8.748267 10.576679 3.505721 7.929546 29 C 4.217168 7.495057 9.563869 3.506777 6.886730 30 C 5.069898 8.570817 10.535131 2.591270 7.955525 31 C 6.469612 9.701365 11.670366 1.157428 9.276432 32 H 3.324954 4.972411 6.095362 10.932455 2.140340 33 H 2.943022 2.741408 4.157408 9.412173 2.159262 34 H 4.036632 3.306757 3.916435 11.069173 2.190085 35 H 2.797772 5.294357 7.174472 9.316008 2.829231 36 H 4.062762 5.511809 6.988085 11.061821 2.770418 37 H 3.260702 6.392107 7.985258 10.147144 3.500217 38 H 3.783965 1.940632 4.073974 9.691618 1.941837 39 H 5.282364 3.550595 4.970835 11.523343 2.715781 40 H 7.563382 6.043113 5.768024 15.035112 4.718910 41 H 7.580671 5.294284 5.856849 13.992280 4.713363 42 H 6.379763 3.225871 2.149358 12.819406 4.014975 43 H 3.352576 7.361441 8.691611 7.730177 5.837371 44 H 7.104018 2.100444 2.149676 11.862888 4.965931 45 H 4.101933 8.321498 9.928286 5.627721 7.128799 46 H 2.453403 5.730479 7.872060 5.646261 4.809192 47 H 5.841967 9.704099 11.456572 3.487292 8.910257 48 H 4.845873 7.616667 9.747399 3.488951 7.208596 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077194 0.000000 15 C 1.508080 2.906744 3.876380 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825866 4.481566 17 C 3.570614 3.639054 1.393805 3.635755 4.923976 18 C 3.676831 4.440485 5.910916 4.280962 2.220089 19 C 4.429688 4.394153 2.446938 4.845306 5.816624 20 C 4.740553 4.799802 2.435483 4.689434 6.171571 21 C 4.906252 2.534603 3.628635 6.128200 5.434301 22 C 3.915983 4.587311 6.197999 4.752701 2.437069 23 C 5.062494 5.077512 2.789383 5.183532 6.521022 24 C 4.943356 5.555371 7.045897 5.336029 3.586066 25 C 5.647307 3.482067 4.227175 6.576377 6.158369 26 C 6.168686 6.700498 8.340288 6.599757 4.727591 27 C 5.221018 5.785637 7.051768 5.389552 4.120839 28 C 7.358861 7.821076 9.440780 7.676083 5.973973 29 C 6.581536 7.050330 8.319517 6.659461 5.504701 30 C 7.539536 7.976977 9.435070 7.705158 6.302077 31 C 8.918547 9.301067 10.737499 9.016308 7.717571 32 H 1.092618 2.820455 2.629919 2.150230 2.108304 33 H 2.801476 1.090914 3.464447 4.148508 2.583269 34 H 2.761980 1.088466 2.830900 4.234243 3.117343 35 H 2.165059 4.180551 3.548277 1.089608 2.745075 36 H 2.173335 4.243958 2.709034 1.091597 3.443627 37 H 2.164289 4.701712 4.017143 1.092084 2.717122 38 H 3.225623 2.420311 2.734869 3.778457 3.760826 39 H 3.764697 3.876367 2.128195 3.649036 4.958602 40 H 5.137197 5.075628 3.422139 5.619737 6.451422 41 H 5.626340 5.709204 3.420811 5.397532 7.033209 42 H 5.096074 2.872842 3.941505 6.406542 5.613175 43 H 4.950038 5.467477 7.200231 5.791716 3.496165 44 H 6.496048 4.465614 5.023394 7.292470 6.999136 45 H 6.352843 6.887147 8.609807 6.898006 4.855227 46 H 4.568578 5.174334 6.202530 4.638876 3.713051 47 H 8.297403 8.728793 10.425963 8.646583 6.869734 48 H 7.043972 7.472194 8.564499 6.993470 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633064 6.826973 0.000000 19 C 1.381734 2.781346 7.990105 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758069 4.310699 6.812309 4.515528 4.990874 22 C 6.652832 7.302862 1.365150 8.000030 8.562575 23 C 2.360180 2.382279 8.642882 1.383971 1.382926 24 C 7.907554 7.806804 1.474515 9.258155 9.173346 25 C 4.882513 4.336140 7.258643 5.549839 5.060481 26 C 9.118976 9.163335 2.508882 10.482215 10.525469 27 C 8.100496 7.582968 2.482650 9.404684 8.955329 28 C 10.311685 10.155808 3.777638 11.668606 11.532143 29 C 9.419443 8.749937 3.760813 10.707168 10.112910 30 C 10.450105 9.974536 4.269020 11.774563 11.348911 31 C 11.799232 11.195622 5.702845 13.109805 12.561106 32 H 2.730342 3.847400 4.308751 3.954221 4.807956 33 H 4.129572 4.489626 3.619961 5.458294 5.741313 34 H 2.886438 4.124121 4.769279 4.158717 5.113075 35 H 4.558232 3.852403 4.094873 5.580384 5.004140 36 H 3.371888 3.011339 5.346887 4.154555 3.853845 37 H 4.539826 4.635411 4.297719 5.500925 5.579133 38 H 4.019240 2.902834 4.940675 5.075033 4.221753 39 H 3.346577 1.082517 6.628932 3.863807 2.145902 40 H 2.150235 3.863638 8.634779 1.082349 3.406734 41 H 3.833451 2.163846 8.932691 3.394930 1.083091 42 H 3.696355 4.807703 7.076396 4.381789 5.368609 43 H 7.572339 8.342219 2.208862 8.907810 9.588274 44 H 5.767003 4.884362 7.970788 6.329745 5.514288 45 H 9.243732 9.554882 2.738303 10.607395 10.889563 46 H 7.335680 6.621391 2.669118 8.596816 7.983878 47 H 11.243936 11.186317 4.651801 12.608714 12.560758 48 H 9.755760 8.829153 4.627757 10.990576 10.160946 21 22 23 24 25 21 C 0.000000 22 C 6.877801 0.000000 23 C 5.057544 8.841452 0.000000 24 C 7.794972 2.536578 9.798866 0.000000 25 C 2.090439 7.684991 5.602171 7.940354 0.000000 26 C 8.857018 3.024694 11.097468 1.399334 9.079442 27 C 7.922912 3.767706 9.755934 1.398602 7.708968 28 C 9.882731 4.405924 12.201028 2.419729 9.891857 29 C 9.052181 4.948741 10.989673 2.419707 8.645894 30 C 9.974081 5.208876 12.155771 2.794668 9.697445 31 C 11.198727 6.619079 13.430803 4.228509 10.770645 32 H 4.946469 4.216075 4.823770 5.691125 6.037478 33 H 3.196442 3.838674 6.118601 4.634772 3.873735 34 H 2.646111 4.602983 5.098844 6.028136 4.138328 35 H 6.405431 4.860638 5.737941 4.898919 6.527630 36 H 6.158854 5.777566 4.330552 6.398315 6.582417 37 H 7.007852 4.626084 5.936657 5.362719 7.594299 38 H 3.697731 5.684341 5.121585 5.621482 3.161267 39 H 4.699147 7.294511 3.367809 7.439046 4.285021 40 H 5.021372 8.493845 2.159851 9.967299 6.293850 41 H 5.777342 9.439225 2.140006 9.853107 5.529347 42 H 1.080589 6.935188 5.160574 8.175333 3.149344 43 H 7.616476 1.079278 9.812373 2.940954 8.493882 44 H 3.134861 8.510264 6.188784 8.512324 1.080665 45 H 9.031866 2.728236 11.339628 2.159880 9.482209 46 H 7.297772 4.030395 8.850716 2.142379 6.971269 47 H 10.747662 5.066260 13.191202 3.402144 10.819004 48 H 9.357907 5.889136 11.141972 3.402306 8.719058 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140781 8.073323 7.518207 8.387591 33 H 5.729853 4.912669 6.821094 6.148421 7.004310 34 H 7.064851 6.465901 8.276940 7.770593 8.591756 35 H 6.222864 4.700740 7.165000 5.885048 7.023174 36 H 7.680227 6.374554 8.740134 7.612961 8.713955 37 H 6.504154 5.571637 7.605251 6.821166 7.746598 38 H 6.953979 5.251517 7.800876 6.323473 7.529360 39 H 8.825424 7.036144 9.710162 8.110574 9.395168 40 H 11.131895 10.222926 12.367286 11.552770 12.563536 41 H 11.230159 9.506849 12.165137 10.587588 11.875873 42 H 9.166819 8.467291 10.273079 9.652265 10.497044 43 H 2.914285 4.308199 4.247704 5.307131 5.285075 44 H 9.651565 8.130490 10.352808 8.945627 10.031770 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323063 3.266360 0.000000 34 H 9.955440 2.609238 1.777474 0.000000 35 H 8.269956 3.056907 4.252502 4.737692 0.000000 36 H 9.998107 2.499119 4.718429 4.534224 1.773728 37 H 9.061790 2.475840 4.855543 4.874939 1.772307 38 H 8.696779 4.038326 2.602118 3.469906 3.476143 39 H 10.547027 4.309733 4.531628 4.586278 3.548041 40 H 13.925696 4.478119 6.132917 4.635866 6.449544 41 H 13.025596 5.787440 6.596933 6.114251 5.567999 42 H 11.768243 4.909002 3.577181 2.545421 6.839457 43 H 6.624427 5.149970 4.681319 5.387646 5.914990 44 H 11.007267 6.968968 4.770271 5.190431 7.125860 45 H 4.580118 6.836561 5.939383 7.089113 6.680806 46 H 4.595369 5.573771 4.417214 5.955190 3.853174 47 H 2.673005 8.950171 7.712421 9.118761 8.180599 48 H 2.673250 8.046656 6.631887 8.289536 6.106276 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979973 4.813312 0.000000 39 H 3.160107 4.704807 2.417813 0.000000 40 H 4.958584 6.145958 6.051970 4.946065 0.000000 41 H 4.520977 6.285802 4.772440 2.497970 4.292602 42 H 6.427905 7.183833 4.527284 5.369706 4.667896 43 H 6.811898 5.585119 6.679978 8.355048 9.333338 44 H 7.265420 8.341871 3.684972 4.668811 7.108448 45 H 7.984116 6.705856 7.484074 9.328869 11.167671 46 H 5.550963 4.970043 4.332558 6.017785 9.468328 47 H 9.722226 8.513534 8.833315 10.767381 13.269064 48 H 7.862473 7.240319 6.401332 8.083102 11.894704 41 42 43 44 45 41 H 0.000000 42 H 6.243809 0.000000 43 H 10.483842 7.600775 0.000000 44 H 5.794005 4.164927 9.321548 0.000000 45 H 11.664737 9.218089 2.254601 10.136902 0.000000 46 H 8.489365 7.909453 4.778121 7.366621 4.288357 47 H 13.215238 11.089572 4.697717 11.287698 2.452659 48 H 10.532389 10.049619 6.327491 8.898022 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747193 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4850716284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000554 -0.000002764 -0.000001874 2 9 0.000000416 -0.000002006 -0.000000448 3 9 -0.000000257 0.000001185 0.000000310 4 8 -0.000000246 0.000001310 0.000000552 5 7 -0.000000003 -0.000000789 0.000002514 6 7 0.000000058 -0.000000273 -0.000001218 7 7 -0.000000232 0.000000443 0.000003232 8 7 0.000000103 -0.000000905 0.000004883 9 7 -0.000000387 0.000002081 -0.000000523 10 6 0.000000006 0.000000026 0.000000133 11 6 0.000000124 -0.000000293 -0.000001420 12 6 0.000000193 -0.000001274 0.000001219 13 6 -0.000000032 0.000000393 0.000000267 14 6 -0.000000087 0.000000934 -0.000002429 15 6 0.000000328 -0.000000864 -0.000001590 16 6 0.000000237 -0.000000720 0.000000157 17 6 -0.000000406 0.000001746 0.000000398 18 6 0.000000285 -0.000000985 -0.000001527 19 6 -0.000000047 -0.000000449 -0.000000121 20 6 -0.000000386 0.000002022 0.000000549 21 6 0.000000054 -0.000001427 0.000003669 22 6 0.000000524 -0.000002440 -0.000001867 23 6 -0.000000141 0.000000926 0.000000295 24 6 0.000000125 -0.000000428 -0.000001250 25 6 -0.000000158 0.000000053 0.000004610 26 6 0.000000168 -0.000001141 -0.000001618 27 6 -0.000000165 0.000000962 -0.000000724 28 6 0.000000123 -0.000000501 -0.000001375 29 6 -0.000000295 0.000001645 -0.000000672 30 6 -0.000000160 0.000000882 -0.000000887 31 6 -0.000000151 0.000001578 -0.000000821 32 1 0.000000221 -0.000001183 -0.000001722 33 1 0.000000199 -0.000001231 0.000001267 34 1 0.000000330 -0.000002191 0.000000949 35 1 -0.000000250 0.000001781 -0.000002139 36 1 -0.000000180 0.000001352 -0.000002434 37 1 0.000000031 0.000000608 -0.000003558 38 1 -0.000000332 0.000001440 0.000001588 39 1 -0.000000516 0.000002560 0.000000707 40 1 0.000000267 -0.000001299 -0.000000225 41 1 -0.000000583 0.000003077 0.000000819 42 1 0.000000376 -0.000002621 0.000003275 43 1 0.000000694 -0.000003302 -0.000001966 44 1 -0.000000417 0.000001072 0.000005452 45 1 0.000000494 -0.000002200 -0.000001986 46 1 -0.000000274 0.000001570 -0.000000595 47 1 0.000000283 -0.000001076 -0.000001624 48 1 -0.000000490 0.000002720 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005452 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000061 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= -3.64D-12 DEPred=-5.51D-12 R= 6.60D-01 Trust test= 6.60D-01 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-7.35731717D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 -0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94246 0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 -0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89635 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 0.00000 0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 -0.00000 0.00000 -0.00000 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0.00000 3.13728 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.425936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747294 -1.743825 2.565051 2 9 0 -3.543907 -1.092413 1.743301 3 9 0 -7.012269 -1.094044 -1.394646 4 8 0 -0.864943 0.257844 -1.278709 5 7 0 -2.114345 2.041046 0.697285 6 7 0 1.541057 -1.028291 0.241948 7 7 0 -1.823959 2.732778 -0.429202 8 7 0 -3.466210 3.759433 0.714525 9 7 0 8.629825 0.991766 -1.645802 10 6 0 -1.554008 -0.222501 -0.148063 11 6 0 -0.891253 -1.574427 0.258608 12 6 0 -1.417109 0.803474 1.000074 13 6 0 -3.033845 -0.459025 -0.479767 14 6 0 -0.807060 -2.534080 -0.932237 15 6 0 0.474437 -1.400000 0.874052 16 6 0 -3.958612 -0.880218 0.471241 17 6 0 -3.520160 -0.263879 -1.771321 18 6 0 2.646798 -0.984810 1.067089 19 6 0 -5.295198 -1.101254 0.199448 20 6 0 -4.854843 -0.472591 -2.096975 21 6 0 -3.095971 2.667829 1.360374 22 6 0 2.403119 -1.339563 2.362621 23 6 0 -5.719293 -0.887639 -1.100509 24 6 0 3.942757 -0.568977 0.499845 25 6 0 -2.662310 3.750481 -0.374485 26 6 0 5.123725 -0.629039 1.248071 27 6 0 4.000786 -0.101309 -0.816973 28 6 0 6.329843 -0.228261 0.701896 29 6 0 5.202499 0.301108 -1.373919 30 6 0 6.374314 0.240222 -0.615012 31 6 0 7.622259 0.655931 -1.185732 32 1 0 -1.536906 -2.014352 1.022422 33 1 0 -0.359605 1.030078 1.143007 34 1 0 -1.830300 0.414684 1.928985 35 1 0 -0.148688 -2.126412 -1.698786 36 1 0 -1.794585 -2.698513 -1.367372 37 1 0 -0.410355 -3.498492 -0.607916 38 1 0 -1.055028 1.212127 -1.357852 39 1 0 -2.820825 0.053057 -2.534423 40 1 0 -5.976127 -1.427380 0.974984 41 1 0 -5.224481 -0.319157 -3.103410 42 1 0 -3.498439 2.302294 2.294224 43 1 0 3.089259 -1.380407 3.194717 44 1 0 -2.688812 4.508223 -1.144526 45 1 0 5.108247 -0.998451 2.266838 46 1 0 3.087410 -0.056919 -1.396459 47 1 0 7.239412 -0.279164 1.288936 48 1 0 5.238003 0.663837 -2.394667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417467 0.000000 3 F 8.735688 4.677205 0.000000 4 O 4.623903 4.258237 6.295289 0.000000 5 N 5.099292 3.599495 6.180180 2.940300 0.000000 6 N 2.557119 5.302361 8.708740 3.123361 4.794802 7 N 5.967987 4.723353 6.518835 2.786875 1.353436 8 N 7.173835 4.960325 6.370194 4.795904 2.186479 9 N 9.346071 12.807403 15.782547 9.530164 11.046639 10 C 3.869289 2.879878 5.666231 1.408511 2.480370 11 C 2.834292 3.077861 6.358526 2.391914 3.841880 12 C 3.690870 2.944493 6.375036 2.407375 1.452379 13 C 5.021817 2.367145 4.131357 2.419989 2.912265 14 C 3.907882 4.089895 6.386873 2.813936 5.029525 15 C 1.747039 4.122778 7.828881 3.029318 4.309737 16 C 5.222586 1.354674 3.584980 3.732063 3.462109 17 C 6.261431 3.611038 3.609139 2.750461 3.658280 18 C 2.535371 6.228456 9.968433 4.402191 5.653410 19 C 6.520788 2.334648 2.342973 4.864078 4.498858 20 C 7.398274 4.104930 2.352437 4.137922 4.651515 21 C 5.973661 3.806139 6.089271 4.213107 1.340199 22 C 1.716439 5.984293 10.140359 5.146963 5.882971 23 C 7.482388 3.586292 1.341979 4.990852 4.980453 24 C 3.982001 7.607254 11.130022 5.192386 6.598461 25 C 7.103075 5.358717 6.590318 4.030714 2.090724 26 C 4.704288 8.694125 12.429100 6.560131 7.734492 27 C 4.972037 8.028678 11.072787 4.900766 6.654133 28 C 6.077263 9.966053 13.533552 7.478238 8.743802 29 C 6.288568 9.389280 12.294204 6.068343 7.800863 30 C 6.761109 10.281471 13.475485 7.269638 8.776241 31 C 8.190992 11.675582 14.740267 8.497042 10.013279 32 H 2.769559 2.323293 6.055476 3.302971 4.109186 33 H 3.307866 3.873641 7.430311 2.591606 2.073604 34 H 3.421656 2.289600 6.338422 3.353478 2.059811 35 H 4.373724 4.944151 6.947448 2.524711 5.193522 36 H 4.778757 3.913562 5.458873 3.100345 5.179621 37 H 3.806143 4.597454 7.070049 3.842743 5.940843 38 H 5.232130 4.595929 6.388153 0.976244 2.456185 39 H 6.478032 4.487078 4.492564 2.333287 3.859423 40 H 6.916128 2.572587 2.607653 5.834665 5.198120 41 H 8.356029 5.187761 2.591623 4.761096 5.448742 42 H 5.871173 3.439421 6.122897 4.886811 2.129362 43 H 2.452214 6.796208 11.098880 6.191214 6.709770 44 H 8.040889 6.359076 7.080977 4.627118 3.131971 45 H 4.434234 8.668489 12.661853 7.058909 7.991738 46 H 4.900546 7.409771 10.152790 3.966615 5.986942 47 H 6.776525 10.823483 14.525014 8.518318 9.655371 48 H 7.110703 9.865552 12.416092 6.217406 8.094065 6 7 8 9 10 6 N 0.000000 7 N 5.091112 0.000000 8 N 6.943944 2.249249 0.000000 9 N 7.608867 10.667373 12.631120 0.000000 10 C 3.221930 2.980870 4.500709 10.364754 0.000000 11 C 2.492925 4.460385 5.940398 10.043060 1.559592 12 C 3.561020 2.435277 3.608054 10.391198 1.545828 13 C 4.666334 3.413793 4.405526 11.811250 1.534891 14 C 3.026510 5.387664 7.027888 10.099285 2.552696 15 C 1.294373 4.905196 6.494143 8.864568 2.558478 16 C 5.506438 4.292001 4.672046 12.901742 2.568706 17 C 5.500318 3.695718 4.729628 12.215340 2.549987 18 C 1.380366 6.003917 7.746032 6.860266 4.438973 19 C 6.836777 5.210038 5.218887 14.201829 3.858688 20 C 6.832782 4.716155 5.267150 13.571447 3.841395 21 C 6.034419 2.196545 1.321286 12.220498 3.606527 22 C 2.310259 6.499725 7.947642 7.763661 4.817698 23 C 7.384759 5.360196 5.474122 14.481944 4.324253 24 C 2.458789 6.709674 8.583357 5.385938 5.545652 25 C 6.394135 1.319677 1.353617 11.693548 4.130883 26 C 3.742618 7.898441 9.660763 4.826412 6.834221 27 C 2.833879 6.489227 8.544404 4.828020 5.596236 28 C 4.876891 8.748235 10.576602 3.505720 7.929537 29 C 4.217165 7.495107 9.563897 3.506778 6.886746 30 C 5.069898 8.570825 10.535104 2.591270 7.955529 31 C 6.469613 9.701375 11.670341 1.157428 9.276437 32 H 3.324953 4.972409 6.095376 10.932456 2.140340 33 H 2.943011 2.741416 4.157399 9.412161 2.159263 34 H 4.036623 3.306757 3.916435 11.069161 2.190084 35 H 2.797777 5.294346 7.174482 9.316014 2.829230 36 H 4.062765 5.511800 6.988111 11.061826 2.770419 37 H 3.260700 6.392099 7.985272 10.147141 3.500217 38 H 3.783979 1.940625 4.073980 9.691638 1.941837 39 H 5.282383 3.550577 4.970856 11.523377 2.715782 40 H 7.563377 6.043107 5.768063 15.035113 4.718909 41 H 7.580686 5.294265 5.856880 13.992317 4.713363 42 H 6.379746 3.225871 2.149358 12.819363 4.014993 43 H 3.352576 7.361440 8.691576 7.730182 5.837367 44 H 7.104020 2.100444 2.149675 11.862896 4.965932 45 H 4.101940 8.321429 9.928165 5.627720 7.128779 46 H 2.453395 5.730580 7.872149 5.646262 4.809228 47 H 5.841970 9.704045 11.456463 3.487291 8.910241 48 H 4.845868 7.616750 9.747467 3.488953 7.208622 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529362 0.000000 14 C 1.531709 3.904517 3.077200 0.000000 15 C 1.508080 2.906738 3.876378 2.488183 0.000000 16 C 3.152115 3.094143 1.391766 3.825871 4.481557 17 C 3.570616 3.639052 1.393806 3.635765 4.923979 18 C 3.676832 4.440472 5.910916 4.280967 2.220089 19 C 4.429686 4.394151 2.446938 4.845315 5.816617 20 C 4.740555 4.799799 2.435483 4.689446 6.171573 21 C 4.906262 2.534603 3.628663 6.128217 5.434294 22 C 3.915983 4.587296 6.197992 4.752706 2.437069 23 C 5.062494 5.077509 2.789383 5.183543 6.521020 24 C 4.943357 5.555359 7.045900 5.336033 3.586067 25 C 5.647309 3.482068 4.227181 6.576378 6.158367 26 C 6.168691 6.700455 8.340281 6.599783 4.727594 27 C 5.221015 5.785661 7.051787 5.389531 4.120837 28 C 7.358865 7.821039 9.440775 7.676104 5.973975 29 C 6.581534 7.050349 8.319536 6.659443 5.504699 30 C 7.539537 7.976968 9.435078 7.705161 6.302077 31 C 8.918548 9.301059 10.737508 9.016310 7.717572 32 H 1.092618 2.820460 2.629913 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148503 2.583262 34 H 2.761980 1.088466 2.830897 4.234244 3.117335 35 H 2.165059 4.180546 3.548284 1.089608 2.745078 36 H 2.173335 4.243960 2.709043 1.091598 3.443628 37 H 2.164290 4.701711 4.017149 1.092084 2.717122 38 H 3.225624 2.420313 2.734867 3.778453 3.760833 39 H 3.764701 3.876366 2.128195 3.649045 4.958612 40 H 5.137194 5.075626 3.422139 5.619745 6.451412 41 H 5.626342 5.709200 3.420811 5.397544 7.033213 42 H 5.096088 2.872842 3.941542 6.406566 5.613164 43 H 4.950037 5.467463 7.200222 5.791720 3.496165 44 H 6.496048 4.465614 5.023396 7.292469 6.999136 45 H 6.352853 6.887082 8.609791 6.898051 4.855233 46 H 4.568570 5.174392 6.202562 4.638828 3.713046 47 H 8.297409 8.728739 10.425952 8.646615 6.869736 48 H 7.043967 7.472234 8.564527 6.993436 6.134778 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633055 6.826982 0.000000 19 C 1.381735 2.781346 7.990098 0.000000 20 C 2.750477 1.389601 8.157714 2.421299 0.000000 21 C 3.758104 4.310726 6.812282 4.515566 4.990905 22 C 6.652814 7.302863 1.365149 8.000012 8.562573 23 C 2.360180 2.382279 8.642882 1.383970 1.382926 24 C 7.907548 7.806818 1.474515 9.258151 9.173360 25 C 4.882522 4.336144 7.258633 5.549850 5.060485 26 C 9.118958 9.163341 2.508883 10.482201 10.525475 27 C 8.100506 7.582996 2.482649 9.404696 8.955357 28 C 10.311670 10.155817 3.777638 11.668596 11.532154 29 C 9.419453 8.749967 3.760813 10.707182 10.112940 30 C 10.450104 9.974556 4.269021 11.774566 11.348933 31 C 11.799233 11.195645 5.702846 13.109810 12.561131 32 H 2.730333 3.847395 4.308751 3.954212 4.807949 33 H 4.129570 4.489626 3.619945 5.458293 5.741312 34 H 2.886434 4.124117 4.769261 4.158712 5.113069 35 H 4.558239 3.852417 4.094882 5.580395 5.004156 36 H 3.371899 3.011349 5.346892 4.154570 3.853859 37 H 4.539831 4.635420 4.297723 5.500934 5.579144 38 H 4.019239 2.902830 4.940687 5.075032 4.221750 39 H 3.346577 1.082517 6.628949 3.863807 2.145902 40 H 2.150235 3.863638 8.634766 1.082349 3.406734 41 H 3.833451 2.163846 8.932703 3.394930 1.083091 42 H 3.696405 4.807740 7.076359 4.381845 5.368654 43 H 7.572318 8.342218 2.208862 8.907788 9.588269 44 H 5.767009 4.884360 7.970784 6.329751 5.514287 45 H 9.243705 9.554880 2.738305 10.607372 10.889562 46 H 7.335704 6.621430 2.669118 8.596841 7.983914 47 H 11.243915 11.186321 4.651801 12.608697 12.560764 48 H 9.755780 8.829192 4.627757 10.990600 10.160985 21 22 23 24 25 21 C 0.000000 22 C 6.877767 0.000000 23 C 5.057580 8.841441 0.000000 24 C 7.794941 2.536578 9.798872 0.000000 25 C 2.090439 7.684978 5.602179 7.940345 0.000000 26 C 8.856938 3.024692 11.097465 1.399334 9.079385 27 C 7.922936 3.767709 9.755954 1.398602 7.709016 28 C 9.882656 4.405923 12.201029 2.419729 9.891805 29 C 9.052200 4.948744 10.989696 2.419708 8.645939 30 C 9.974052 5.208878 12.155785 2.794669 9.697440 31 C 11.198698 6.619081 13.430819 4.228511 10.770642 32 H 4.946485 4.216073 4.823762 5.691125 6.037482 33 H 3.196431 3.838659 6.118599 4.634755 3.873735 34 H 2.646111 4.602962 5.098838 6.028119 4.138328 35 H 6.405442 4.860646 5.737956 4.898928 6.527629 36 H 6.158882 5.777569 4.330568 6.398321 6.582423 37 H 7.007868 4.626089 5.936668 5.362721 7.594300 38 H 3.697738 5.684349 5.121583 5.621497 3.161266 39 H 4.699168 7.294520 3.367809 7.439069 4.285020 40 H 5.021410 8.493821 2.159851 9.967290 6.293862 41 H 5.777371 9.439227 2.140006 9.853127 5.529350 42 H 1.080589 6.935142 5.160627 8.175291 3.149344 43 H 7.616437 1.079278 9.812359 2.940955 8.493867 44 H 3.134861 8.510256 6.188787 8.512322 1.080665 45 H 9.031748 2.728232 11.339618 2.159880 9.482115 46 H 7.297847 4.030399 8.850746 2.142379 6.971370 47 H 10.747558 5.066258 13.191198 3.402144 10.818923 48 H 9.357961 5.889140 11.142004 3.402306 8.719143 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783201 1.384284 2.420773 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718127 2.452606 2.452866 1.433842 32 H 6.806909 6.140777 8.073326 7.518204 8.387591 33 H 5.729801 4.912695 6.821049 6.148440 7.004296 34 H 7.064804 6.465918 8.276899 7.770607 8.591742 35 H 6.222895 4.700720 7.165027 5.885031 7.023180 36 H 7.680252 6.374537 8.740156 7.612946 8.713960 37 H 6.504190 5.571599 7.605280 6.821133 7.746596 38 H 6.953971 5.251564 7.800872 6.323517 7.529378 39 H 8.825440 7.036181 9.710182 8.110612 9.395198 40 H 11.131874 10.222933 12.367269 11.552778 12.563533 41 H 11.230172 9.506882 12.165156 10.587624 11.875902 42 H 9.166725 8.467303 10.272991 9.652271 10.497001 43 H 2.914281 4.308205 4.247703 5.307138 5.285079 44 H 9.651514 8.130548 10.352763 8.945682 10.031773 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386360 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323051 3.266364 0.000000 34 H 9.955427 2.609244 1.777474 0.000000 35 H 8.269962 3.056907 4.252494 4.737691 0.000000 36 H 9.998111 2.499117 4.718427 4.534230 1.773728 37 H 9.061787 2.475841 4.855538 4.874942 1.772307 38 H 8.696798 4.038326 2.602124 3.469907 3.476138 39 H 10.547058 4.309730 4.531629 4.586276 3.548055 40 H 13.925695 4.478110 6.132915 4.635860 6.449553 41 H 13.025629 5.787433 6.596932 6.114245 5.568017 42 H 11.768200 4.909025 3.577165 2.545419 6.839473 43 H 6.624432 5.149967 4.681306 5.387624 5.914998 44 H 11.007273 6.968970 4.770273 5.190431 7.125856 45 H 4.580118 6.836570 5.939304 7.089043 6.680856 46 H 4.595369 5.573763 4.417280 5.955238 3.853120 47 H 2.673005 8.950176 7.712358 9.118703 8.180636 48 H 2.673250 8.046650 6.631929 8.289568 6.106240 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979967 4.813308 0.000000 39 H 3.160113 4.704817 2.417809 0.000000 40 H 4.958599 6.145965 6.051969 4.946065 0.000000 41 H 4.520990 6.285815 4.772435 2.497969 4.292602 42 H 6.427944 7.183856 4.527292 5.369735 4.667954 43 H 6.811901 5.585123 6.679988 8.355056 9.333308 44 H 7.265421 8.341870 3.684970 4.668805 7.108456 45 H 7.984158 6.705922 7.484050 9.328878 11.167641 46 H 5.550922 4.969968 4.332639 6.017832 9.468347 47 H 9.722258 8.513580 8.833299 10.767395 13.269040 48 H 7.862443 7.240262 6.401394 8.083148 11.894723 41 42 43 44 45 41 H 0.000000 42 H 6.243851 0.000000 43 H 10.483842 7.600720 0.000000 44 H 5.794001 4.164927 9.321540 0.000000 45 H 11.664745 9.217956 2.254587 10.136814 0.000000 46 H 8.489404 7.909515 4.778130 7.366732 4.288358 47 H 13.215253 11.089453 4.697713 11.287623 2.452657 48 H 10.532433 10.049659 6.327499 8.898121 4.950724 46 47 48 46 H 0.000000 47 H 4.949732 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747194 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4847896386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 -0.000002 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3429 3232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 821 241. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 -0.000002634 -0.000001954 2 9 0.000000294 -0.000002046 -0.000000292 3 9 -0.000000102 0.000001186 0.000000366 4 8 -0.000000204 0.000001195 0.000000480 5 7 0.000000409 -0.000001219 0.000003184 6 7 0.000000208 0.000000111 -0.000001379 7 7 -0.000000364 0.000000258 0.000003350 8 7 -0.000000001 -0.000001014 0.000004519 9 7 -0.000000368 0.000002079 -0.000000647 10 6 -0.000000069 0.000000274 0.000000195 11 6 0.000000128 -0.000000559 -0.000001317 12 6 0.000000114 -0.000000926 0.000001332 13 6 -0.000000130 0.000000332 -0.000000054 14 6 -0.000000056 0.000000902 -0.000002537 15 6 0.000000183 -0.000001216 -0.000001312 16 6 -0.000000207 -0.000000694 -0.000000179 17 6 -0.000000315 0.000001680 0.000000602 18 6 0.000000044 -0.000001324 -0.000001569 19 6 0.000000464 -0.000000438 0.000000237 20 6 -0.000000413 0.000002015 0.000000623 21 6 0.000000126 -0.000001768 0.000003367 22 6 0.000000589 -0.000002393 -0.000001686 23 6 -0.000000347 0.000000952 0.000000070 24 6 0.000000155 -0.000000318 -0.000001308 25 6 -0.000000391 0.000000891 0.000004728 26 6 0.000000491 -0.000001129 -0.000001496 27 6 -0.000000150 0.000001113 -0.000001107 28 6 0.000000159 -0.000000619 -0.000001187 29 6 -0.000000439 0.000001634 -0.000000555 30 6 -0.000000158 0.000000912 -0.000001081 31 6 -0.000000289 0.000001534 -0.000000519 32 1 0.000000413 -0.000001084 -0.000001812 33 1 0.000000177 -0.000001298 0.000001234 34 1 0.000000418 -0.000002079 0.000000818 35 1 -0.000000247 0.000001806 -0.000002154 36 1 -0.000000130 0.000001415 -0.000002389 37 1 -0.000000039 0.000000647 -0.000003515 38 1 -0.000000352 0.000001294 0.000001654 39 1 -0.000000444 0.000002566 0.000000741 40 1 0.000000205 -0.000001308 -0.000000257 41 1 -0.000000652 0.000003068 0.000000735 42 1 0.000000394 -0.000002564 0.000003210 43 1 0.000000695 -0.000003304 -0.000002037 44 1 -0.000000377 0.000001092 0.000005392 45 1 0.000000502 -0.000002271 -0.000002025 46 1 -0.000000221 0.000001612 -0.000000530 47 1 0.000000283 -0.000001142 -0.000001652 48 1 -0.000000522 0.000002779 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005392 RMS 0.000001485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000094 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 3.14D-11 DEPred=-3.43D-11 R=-9.16D-01 Trust test=-9.16D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.35303967D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43764 0.56236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 -0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 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1.91768 -0.00000 -0.00000 0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 -0.00000 0.00000 1.87173 A21 1.94785 -0.00000 -0.00000 0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 -0.00000 0.00000 -0.00000 0.00000 1.87553 A24 1.89761 0.00000 -0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 -0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 0.00000 -0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 -0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 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D43 1.13364 -0.00000 0.00000 -0.00000 0.00000 1.13364 D44 -0.96829 -0.00000 0.00000 -0.00000 0.00000 -0.96829 D45 -0.95310 0.00000 0.00000 -0.00000 0.00000 -0.95310 D46 -3.03913 -0.00000 0.00000 -0.00000 0.00000 -3.03913 D47 1.14213 -0.00000 0.00000 -0.00000 0.00000 1.14213 D48 -3.09324 -0.00000 0.00000 0.00000 0.00000 -3.09324 D49 0.05333 -0.00000 0.00000 0.00000 0.00000 0.05333 D50 1.13171 0.00000 0.00000 0.00000 0.00000 1.13171 D51 -2.00491 0.00000 0.00000 0.00000 0.00000 -2.00490 D52 -0.98601 -0.00000 0.00000 0.00000 0.00000 -0.98601 D53 2.16056 -0.00000 0.00000 0.00000 0.00000 2.16056 D54 1.12514 0.00000 0.00000 0.00000 0.00000 1.12515 D55 -0.97777 0.00000 0.00000 0.00000 0.00000 -0.97777 D56 -3.06705 0.00000 0.00000 0.00000 0.00000 -3.06705 D57 -1.07359 -0.00000 0.00000 0.00000 0.00000 -1.07358 D58 3.10668 -0.00000 0.00000 0.00000 0.00000 3.10669 D59 1.01740 -0.00000 0.00000 0.00000 0.00000 1.01741 D60 -3.11879 -0.00000 0.00000 0.00000 0.00000 -3.11878 D61 1.06149 0.00000 0.00000 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0.00162 D80 -3.13980 -0.00000 -0.00000 -0.00000 -0.00000 -3.13980 D81 -0.00055 0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13258 -0.00000 -0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 0.00000 0.00000 -0.00000 0.00000 -0.00782 D85 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D86 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13369 D87 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D88 0.00275 0.00000 0.00000 -0.00000 0.00000 0.00275 D89 -3.03104 0.00000 0.00004 0.00000 0.00004 -3.03100 D90 0.11127 0.00000 0.00004 0.00000 0.00004 0.11131 D91 0.11590 0.00000 0.00004 0.00000 0.00004 0.11594 D92 -3.02498 0.00000 0.00004 0.00000 0.00004 -3.02494 D93 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D94 0.00160 -0.00000 -0.00000 0.00000 -0.00000 0.00160 D95 -0.00007 -0.00000 -0.00000 0.00000 -0.00000 -0.00007 D96 -3.14016 -0.00000 -0.00000 0.00000 0.00000 -3.14016 D97 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D98 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D99 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D100 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 -0.00000 0.00000 0.00000 0.00000 -3.13575 D102 0.01325 0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D104 -3.12905 0.00000 0.00000 0.00000 0.00000 -3.12904 D105 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13684 D106 -0.00300 0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D108 3.13929 0.00000 -0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13151 -0.00000 -0.00000 -0.00000 -0.00000 3.13150 D112 -0.00646 -0.00000 -0.00000 -0.00000 -0.00000 -0.00646 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 0.00000 0.00000 -0.00000 0.00000 3.14047 D116 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13728 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.705399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747299 -1.743823 2.565061 2 9 0 -3.543916 -1.092397 1.743306 3 9 0 -7.012264 -1.094047 -1.394656 4 8 0 -0.864938 0.257837 -1.278704 5 7 0 -2.114344 2.041049 0.697279 6 7 0 1.541056 -1.028289 0.241955 7 7 0 -1.823952 2.732779 -0.429207 8 7 0 -3.466218 3.759430 0.714501 9 7 0 8.629816 0.991779 -1.645810 10 6 0 -1.554006 -0.222502 -0.148057 11 6 0 -0.891254 -1.574427 0.258621 12 6 0 -1.417109 0.803478 1.000076 13 6 0 -3.033843 -0.459026 -0.479765 14 6 0 -0.807062 -2.534087 -0.932218 15 6 0 0.474438 -1.399999 0.874063 16 6 0 -3.958614 -0.880211 0.471243 17 6 0 -3.520152 -0.263889 -1.771322 18 6 0 2.646799 -0.984811 1.067093 19 6 0 -5.295199 -1.101248 0.199445 20 6 0 -4.854834 -0.472601 -2.096981 21 6 0 -3.095980 2.667829 1.360356 22 6 0 2.403125 -1.339563 2.362626 23 6 0 -5.719289 -0.887641 -1.100515 24 6 0 3.942757 -0.568976 0.499845 25 6 0 -2.662307 3.750479 -0.374501 26 6 0 5.123734 -0.629086 1.248052 27 6 0 4.000774 -0.101260 -0.816956 28 6 0 6.329850 -0.228306 0.701876 29 6 0 5.202485 0.301161 -1.373903 30 6 0 6.374309 0.240227 -0.615015 31 6 0 7.622253 0.655940 -1.185736 32 1 0 -1.536907 -2.014346 1.022439 33 1 0 -0.359605 1.030083 1.143009 34 1 0 -1.830301 0.414693 1.928987 35 1 0 -0.148686 -2.126425 -1.698768 36 1 0 -1.794587 -2.698517 -1.367354 37 1 0 -0.410363 -3.498498 -0.607891 38 1 0 -1.055021 1.212120 -1.357851 39 1 0 -2.820813 0.053042 -2.534423 40 1 0 -5.976132 -1.427368 0.974981 41 1 0 -5.224468 -0.319174 -3.103418 42 1 0 -3.498455 2.302295 2.294203 43 1 0 3.089268 -1.380404 3.194720 44 1 0 -2.688805 4.508219 -1.144544 45 1 0 5.108265 -0.998541 2.266804 46 1 0 3.087390 -0.056835 -1.396427 47 1 0 7.239427 -0.279246 1.288900 48 1 0 5.237980 0.663927 -2.394638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417484 0.000000 3 F 8.735696 4.677205 0.000000 4 O 4.623903 4.258238 6.295288 0.000000 5 N 5.099300 3.599491 6.180181 2.940301 0.000000 6 N 2.557119 5.302367 8.708737 3.123353 4.794800 7 N 5.967992 4.723352 6.518839 2.786878 1.353436 8 N 7.173847 4.960313 6.370182 4.795902 2.186479 9 N 9.346069 12.807405 15.782535 9.530152 11.046629 10 C 3.869293 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077865 6.358526 2.391914 3.841880 12 C 3.690878 2.944493 6.375037 2.407375 1.452379 13 C 5.021823 2.367145 4.131356 2.419989 2.912265 14 C 3.907879 4.089898 6.386868 2.813937 5.029524 15 C 1.747038 4.122786 7.828882 3.029316 4.309739 16 C 5.222598 1.354674 3.584979 3.732064 3.462108 17 C 6.261435 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228466 9.968432 4.402186 5.653413 19 C 6.520800 2.334647 2.342973 4.864077 4.498857 20 C 7.398279 4.104931 2.352436 4.137920 4.651518 21 C 5.973674 3.806126 6.089260 4.213104 1.340199 22 C 1.716439 5.984307 10.140364 5.146961 5.882979 23 C 7.482397 3.586292 1.341978 4.990851 4.980454 24 C 3.982001 7.607261 11.130018 5.192378 6.598460 25 C 7.103084 5.358712 6.590317 4.030716 2.090724 26 C 4.704288 8.694141 12.429100 6.560132 7.734516 27 C 4.972036 8.028675 11.072775 4.900746 6.654101 28 C 6.077263 9.966066 13.533549 7.478236 8.743821 29 C 6.288567 9.389277 12.294190 6.068325 7.800833 30 C 6.761107 10.281476 13.475476 7.269628 8.776235 31 C 8.190991 11.675585 14.740257 8.497031 10.013270 32 H 2.769560 2.323300 6.055479 3.302971 4.109184 33 H 3.307873 3.873643 7.430312 2.591606 2.073604 34 H 3.421667 2.289601 6.338426 3.353478 2.059810 35 H 4.373718 4.944154 6.947444 2.524713 5.193524 36 H 4.778757 3.913563 5.458866 3.100344 5.179618 37 H 3.806138 4.597456 7.070041 3.842744 5.940842 38 H 5.232131 4.595929 6.388153 0.976243 2.456185 39 H 6.478031 4.487078 4.492565 2.333285 3.859426 40 H 6.916143 2.572587 2.607652 5.834665 5.198119 41 H 8.356033 5.187761 2.591623 4.761094 5.448746 42 H 5.871190 3.439403 6.122881 4.886808 2.129362 43 H 2.452215 6.796225 11.098888 6.191212 6.709778 44 H 8.040896 6.359072 7.080978 4.627120 3.131972 45 H 4.434233 8.668511 12.661857 7.058914 7.991782 46 H 4.900545 7.409759 10.152774 3.966583 5.986883 47 H 6.776525 10.823501 14.525015 8.518321 9.655403 48 H 7.110702 9.865543 12.416074 6.217381 8.094015 6 7 8 9 10 6 N 0.000000 7 N 5.091107 0.000000 8 N 6.943943 2.249248 0.000000 9 N 7.608867 10.667355 12.631112 0.000000 10 C 3.221927 2.980873 4.500705 10.364747 0.000000 11 C 2.492925 4.460387 5.940395 10.043059 1.559592 12 C 3.561019 2.435277 3.608054 10.391192 1.545828 13 C 4.666331 3.413797 4.405518 11.811242 1.534891 14 C 3.026511 5.387667 7.027883 10.099288 2.552696 15 C 1.294373 4.905197 6.494146 8.864567 2.558478 16 C 5.506439 4.292003 4.672034 12.901738 2.568706 17 C 5.500311 3.695725 4.729621 12.215326 2.549987 18 C 1.380366 6.003915 7.746039 6.860265 4.438972 19 C 6.836776 5.210040 5.218874 14.201823 3.858688 20 C 6.832776 4.716161 5.267141 13.571432 3.841396 21 C 6.034419 2.196545 1.321286 12.220494 3.606523 22 C 2.310259 6.499729 7.947655 7.763659 4.817700 23 C 7.384756 5.360200 5.474110 14.481933 4.324253 24 C 2.458789 6.709668 8.583360 5.385937 5.545649 25 C 6.394131 1.319677 1.353617 11.693532 4.130883 26 C 3.742616 7.898460 9.660798 4.826412 6.834226 27 C 2.833882 6.489187 8.544369 4.828019 5.596222 28 C 4.876890 8.748249 10.576632 3.505721 7.929541 29 C 4.217167 7.495067 9.563862 3.506777 6.886733 30 C 5.069898 8.570812 10.535102 2.591270 7.955523 31 C 6.469613 9.701359 11.670335 1.157428 9.276431 32 H 3.324954 4.972410 6.095372 10.932456 2.140340 33 H 2.943010 2.741413 4.157402 9.412156 2.159262 34 H 4.036623 3.306757 3.916435 11.069158 2.190084 35 H 2.797774 5.294352 7.174480 9.316013 2.829231 36 H 4.062764 5.511801 6.988100 11.061826 2.770417 37 H 3.260706 6.392103 7.985267 10.147152 3.500217 38 H 3.783970 1.940628 4.073978 9.691622 1.941836 39 H 5.282372 3.550585 4.970852 11.523358 2.715781 40 H 7.563379 6.043109 5.768049 15.035110 4.718910 41 H 7.580678 5.294274 5.856873 13.992298 4.713364 42 H 6.379748 3.225871 2.149358 12.819365 4.014987 43 H 3.352576 7.361443 8.691592 7.730178 5.837370 44 H 7.104015 2.100444 2.149675 11.862875 4.965932 45 H 4.101936 8.321469 9.928226 5.627721 7.128790 46 H 2.453400 5.730510 7.872082 5.646261 4.809203 47 H 5.841968 9.704072 11.456512 3.487292 8.910249 48 H 4.845871 7.616688 9.747407 3.488952 7.208603 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904517 3.077198 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825871 4.481562 17 C 3.570614 3.639053 1.393805 3.635760 4.923978 18 C 3.676832 4.440475 5.910915 4.280965 2.220089 19 C 4.429688 4.394152 2.446938 4.845313 5.816620 20 C 4.740554 4.799801 2.435483 4.689441 6.171573 21 C 4.906259 2.534603 3.628654 6.128211 5.434297 22 C 3.915983 4.587303 6.197996 4.752703 2.437069 23 C 5.062495 5.077511 2.789383 5.183539 6.521021 24 C 4.943357 5.555360 7.045897 5.336033 3.586066 25 C 5.647309 3.482068 4.227180 6.576378 6.158369 26 C 6.168688 6.700474 8.340284 6.599769 4.727592 27 C 5.221017 5.785638 7.051775 5.389547 4.120839 28 C 7.358863 7.821053 9.440777 7.676094 5.973974 29 C 6.581536 7.050328 8.319523 6.659457 5.504700 30 C 7.539536 7.976964 9.435072 7.705163 6.302077 31 C 8.918548 9.301054 10.737501 9.016313 7.717572 32 H 1.092618 2.820458 2.629916 2.150229 2.108304 33 H 2.801475 1.090914 3.464447 4.148505 2.583265 34 H 2.761980 1.088466 2.830899 4.234244 3.117338 35 H 2.165059 4.180548 3.548284 1.089608 2.745075 36 H 2.173335 4.243958 2.709038 1.091597 3.443628 37 H 2.164289 4.701712 4.017146 1.092084 2.717123 38 H 3.225623 2.420312 2.734867 3.778453 3.760830 39 H 3.764698 3.876367 2.128195 3.649039 4.958607 40 H 5.137196 5.075628 3.422139 5.619744 6.451417 41 H 5.626341 5.709203 3.420811 5.397538 7.033212 42 H 5.096084 2.872842 3.941530 6.406558 5.613168 43 H 4.950037 5.467471 7.200227 5.791717 3.496165 44 H 6.496049 4.465614 5.023396 7.292470 6.999137 45 H 6.352847 6.887116 8.609799 6.898025 4.855229 46 H 4.568575 5.174348 6.202542 4.638861 3.713049 47 H 8.297405 8.728764 10.425957 8.646598 6.869735 48 H 7.043970 7.472199 8.564509 6.993461 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633059 6.826977 0.000000 19 C 1.381734 2.781346 7.990100 0.000000 20 C 2.750478 1.389601 8.157710 2.421299 0.000000 21 C 3.758091 4.310719 6.812290 4.515553 4.990897 22 C 6.652823 7.302863 1.365150 8.000021 8.562575 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907550 7.806810 1.474515 9.258152 9.173352 25 C 4.882519 4.336145 7.258635 5.549846 5.060486 26 C 9.118966 9.163338 2.508883 10.482208 10.525472 27 C 8.100499 7.582980 2.482649 9.404688 8.955342 28 C 10.311677 10.155812 3.777638 11.668600 11.532148 29 C 9.419445 8.749950 3.760813 10.707172 10.112923 30 C 10.450103 9.974545 4.269020 11.774562 11.348921 31 C 11.799230 11.195632 5.702845 13.109805 12.561117 32 H 2.730338 3.847397 4.308751 3.954216 4.807952 33 H 4.129571 4.489626 3.619949 5.458294 5.741313 34 H 2.886436 4.124119 4.769266 4.158715 5.113073 35 H 4.558239 3.852413 4.094876 5.580394 5.004152 36 H 3.371897 3.011342 5.346890 4.154565 3.853851 37 H 4.539829 4.635414 4.297724 5.500929 5.579137 38 H 4.019239 2.902831 4.940681 5.075032 4.221750 39 H 3.346577 1.082517 6.628939 3.863807 2.145902 40 H 2.150235 3.863638 8.634772 1.082349 3.406734 41 H 3.833451 2.163846 8.932697 3.394930 1.083091 42 H 3.696387 4.807730 7.076371 4.381827 5.368642 43 H 7.572329 8.342219 2.208862 8.907799 9.588272 44 H 5.767007 4.884363 7.970783 6.329749 5.514290 45 H 9.243719 9.554881 2.738304 10.607383 10.889563 46 H 7.335688 6.621407 2.669118 8.596826 7.983894 47 H 11.243925 11.186319 4.651801 12.608705 12.560762 48 H 9.755766 8.829170 4.627757 10.990585 10.160964 21 22 23 24 25 21 C 0.000000 22 C 6.877782 0.000000 23 C 5.057569 8.841447 0.000000 24 C 7.794947 2.536578 9.798868 0.000000 25 C 2.090439 7.684985 5.602178 7.940343 0.000000 26 C 8.856972 3.024693 11.097467 1.399334 9.079411 27 C 7.922907 3.767708 9.755943 1.398602 7.708976 28 C 9.882685 4.405923 12.201028 2.419729 9.891825 29 C 9.052172 4.948742 10.989683 2.419708 8.645898 30 C 9.974052 5.208876 12.155777 2.794668 9.697430 31 C 11.198696 6.619079 13.430809 4.228510 10.770629 32 H 4.946480 4.216074 4.823766 5.691126 6.037481 33 H 3.196435 3.838667 6.118601 4.634757 3.873736 34 H 2.646111 4.602972 5.098842 6.028122 4.138328 35 H 6.405439 4.860639 5.737953 4.898923 6.527632 36 H 6.158871 5.777568 4.330561 6.398319 6.582419 37 H 7.007862 4.626087 5.936662 5.362726 7.594301 38 H 3.697736 5.684347 5.121583 5.621487 3.161268 39 H 4.699163 7.294516 3.367809 7.439057 4.285024 40 H 5.021397 8.493834 2.159851 9.967294 6.293857 41 H 5.777364 9.439227 2.140006 9.853117 5.529352 42 H 1.080589 6.935161 5.160611 8.175302 3.149344 43 H 7.616454 1.079278 9.812366 2.940954 8.493875 44 H 3.134861 8.510261 6.188787 8.512316 1.080665 45 H 9.031807 2.728234 11.339623 2.159880 9.482166 46 H 7.297788 4.030396 8.850729 2.142379 6.971298 47 H 10.747604 5.066259 13.191200 3.402145 10.818961 48 H 9.357910 5.889137 11.141986 3.402306 8.719076 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806907 6.140780 8.073324 7.518206 8.387592 33 H 5.729824 4.912668 6.821067 6.148416 7.004293 34 H 7.064825 6.465899 8.276915 7.770589 8.591741 35 H 6.222876 4.700734 7.165011 5.885044 7.023178 36 H 7.680238 6.374549 8.740145 7.612957 8.713959 37 H 6.504174 5.571630 7.605269 6.821161 7.746605 38 H 6.953976 5.251533 7.800873 6.323487 7.529364 39 H 8.825432 7.036160 9.710171 8.110591 9.395182 40 H 11.131884 10.222927 12.367277 11.552772 12.563533 41 H 11.230166 9.506865 12.165147 10.587605 11.875887 42 H 9.166765 8.467280 10.273025 9.652249 10.497007 43 H 2.914283 4.308201 4.247702 5.307133 5.285075 44 H 9.651538 8.130503 10.352781 8.945636 10.031759 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323046 3.266363 0.000000 34 H 9.955425 2.609242 1.777474 0.000000 35 H 8.269961 3.056907 4.252496 4.737691 0.000000 36 H 9.998111 2.499119 4.718426 4.534227 1.773728 37 H 9.061798 2.475840 4.855540 4.874940 1.772307 38 H 8.696784 4.038326 2.602122 3.469907 3.476140 39 H 10.547041 4.309730 4.531629 4.586277 3.548050 40 H 13.925694 4.478115 6.132917 4.635864 6.449553 41 H 13.025613 5.787436 6.596933 6.114249 5.568012 42 H 11.768204 4.909017 3.577171 2.545420 6.839469 43 H 6.624428 5.149969 4.681313 5.387635 5.914991 44 H 11.007255 6.968970 4.770272 5.190431 7.125859 45 H 4.580118 6.836564 5.939346 7.089079 6.680825 46 H 4.595369 5.573768 4.417228 5.955200 3.853155 47 H 2.673005 8.950174 7.712387 9.118730 8.180614 48 H 2.673250 8.046655 6.631891 8.289538 6.106265 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979965 4.813309 0.000000 39 H 3.160105 4.704810 2.417810 0.000000 40 H 4.958596 6.145962 6.051969 4.946065 0.000000 41 H 4.520981 6.285807 4.772437 2.497970 4.292602 42 H 6.427930 7.183848 4.527290 5.369727 4.667935 43 H 6.811900 5.585122 6.679986 8.355052 9.333323 44 H 7.265419 8.341872 3.684972 4.668811 7.108452 45 H 7.984133 6.705886 7.484066 9.328874 11.167657 46 H 5.550948 4.970021 4.332587 6.017805 9.468335 47 H 9.722241 8.513559 8.833308 10.767388 13.269052 48 H 7.862463 7.240306 6.401352 8.083122 11.894711 41 42 43 44 45 41 H 0.000000 42 H 6.243840 0.000000 43 H 10.483843 7.600744 0.000000 44 H 5.794006 4.164927 9.321546 0.000000 45 H 11.664741 9.218020 2.254594 10.136863 0.000000 46 H 8.489383 7.909464 4.778124 7.366654 4.288357 47 H 13.215246 11.089504 4.697714 11.287659 2.452659 48 H 10.532410 10.049616 6.327494 8.898046 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747191 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4849554654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2807. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3402 3186. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2260 2126. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000617 -0.000002760 -0.000001878 2 9 0.000000399 -0.000002021 -0.000000373 3 9 -0.000000263 0.000001182 0.000000296 4 8 -0.000000251 0.000001331 0.000000569 5 7 0.000000016 -0.000000719 0.000002639 6 7 -0.000000032 -0.000000270 -0.000001338 7 7 -0.000000186 0.000000347 0.000003443 8 7 -0.000000078 -0.000000970 0.000004896 9 7 -0.000000368 0.000002071 -0.000000555 10 6 -0.000000077 0.000000065 0.000000128 11 6 0.000000139 -0.000000346 -0.000001411 12 6 0.000000154 -0.000001170 0.000001223 13 6 -0.000000094 0.000000338 0.000000310 14 6 -0.000000097 0.000000964 -0.000002417 15 6 0.000000230 -0.000000865 -0.000001563 16 6 0.000000233 -0.000000638 -0.000000139 17 6 -0.000000330 0.000001719 0.000000515 18 6 0.000000391 -0.000001021 -0.000001409 19 6 0.000000030 -0.000000452 -0.000000072 20 6 -0.000000363 0.000002030 0.000000509 21 6 0.000000139 -0.000001598 0.000003536 22 6 0.000000474 -0.000002446 -0.000001813 23 6 -0.000000178 0.000000893 0.000000395 24 6 0.000000123 -0.000000404 -0.000001274 25 6 -0.000000098 0.000000190 0.000004519 26 6 0.000000235 -0.000001160 -0.000001598 27 6 -0.000000144 0.000001009 -0.000000786 28 6 0.000000163 -0.000000496 -0.000001477 29 6 -0.000000238 0.000001669 -0.000000621 30 6 -0.000000139 0.000000876 -0.000000890 31 6 -0.000000285 0.000001551 -0.000000720 32 1 0.000000272 -0.000001175 -0.000001733 33 1 0.000000197 -0.000001263 0.000001252 34 1 0.000000372 -0.000002135 0.000000905 35 1 -0.000000255 0.000001770 -0.000002141 36 1 -0.000000161 0.000001363 -0.000002421 37 1 0.000000026 0.000000603 -0.000003557 38 1 -0.000000321 0.000001393 0.000001577 39 1 -0.000000519 0.000002568 0.000000700 40 1 0.000000260 -0.000001297 -0.000000234 41 1 -0.000000600 0.000003077 0.000000785 42 1 0.000000376 -0.000002601 0.000003225 43 1 0.000000682 -0.000003305 -0.000001990 44 1 -0.000000423 0.000001110 0.000005433 45 1 0.000000499 -0.000002222 -0.000001985 46 1 -0.000000290 0.000001587 -0.000000598 47 1 0.000000266 -0.000001102 -0.000001630 48 1 -0.000000504 0.000002729 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005433 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000021 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -3.18D-11 DEPred=-3.71D-11 R= 8.59D-01 Trust test= 8.59D-01 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-4.34147380D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 -0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 0.00000 0.00000 0.00000 0.00000 1.94246 A26 1.90748 -0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 -0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 0.00000 0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 -0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 -0.00000 0.00000 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2.11000 -0.00000 0.00000 -0.00000 -0.00000 2.11000 A59 2.24979 -0.00000 0.00000 0.00000 0.00000 2.24979 A60 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 A61 2.08345 -0.00000 0.00000 -0.00000 -0.00000 2.08345 A62 2.13127 -0.00000 0.00000 -0.00000 -0.00000 2.13127 A63 2.12228 0.00000 0.00000 0.00000 0.00000 2.12228 A64 2.08630 -0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A66 1.99955 -0.00000 0.00000 0.00000 0.00000 1.99955 A67 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A68 2.15804 -0.00000 0.00000 -0.00000 -0.00000 2.15804 A69 2.10863 -0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07412 -0.00000 0.00000 -0.00000 -0.00000 2.07412 A72 2.10835 0.00000 0.00000 0.00000 0.00000 2.10835 A73 2.07450 0.00000 0.00000 -0.00000 -0.00000 2.07450 A74 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A75 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A76 2.09934 -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 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.186919D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747301 -1.743820 2.565062 2 9 0 -3.543917 -1.092398 1.743304 3 9 0 -7.012260 -1.094048 -1.394664 4 8 0 -0.864937 0.257843 -1.278699 5 7 0 -2.114348 2.041050 0.697285 6 7 0 1.541057 -1.028288 0.241956 7 7 0 -1.823951 2.732784 -0.429197 8 7 0 -3.466231 3.759423 0.714502 9 7 0 8.629818 0.991769 -1.645817 10 6 0 -1.554006 -0.222499 -0.148054 11 6 0 -0.891253 -1.574424 0.258623 12 6 0 -1.417111 0.803479 1.000081 13 6 0 -3.033842 -0.459024 -0.479765 14 6 0 -0.807062 -2.534083 -0.932217 15 6 0 0.474439 -1.399996 0.874064 16 6 0 -3.958614 -0.880211 0.471240 17 6 0 -3.520149 -0.263885 -1.771322 18 6 0 2.646801 -0.984810 1.067093 19 6 0 -5.295198 -1.101249 0.199440 20 6 0 -4.854830 -0.472599 -2.096984 21 6 0 -3.095992 2.667822 1.360357 22 6 0 2.403126 -1.339562 2.362626 23 6 0 -5.719286 -0.887641 -1.100520 24 6 0 3.942758 -0.568977 0.499844 25 6 0 -2.662312 3.750480 -0.374495 26 6 0 5.123735 -0.629079 1.248053 27 6 0 4.000776 -0.101271 -0.816961 28 6 0 6.329851 -0.228300 0.701876 29 6 0 5.202488 0.301148 -1.373909 30 6 0 6.374311 0.240222 -0.615019 31 6 0 7.622255 0.655933 -1.185742 32 1 0 -1.536906 -2.014344 1.022441 33 1 0 -0.359608 1.030086 1.143015 34 1 0 -1.830304 0.414693 1.928991 35 1 0 -0.148688 -2.126421 -1.698767 36 1 0 -1.794587 -2.698515 -1.367351 37 1 0 -0.410360 -3.498494 -0.607890 38 1 0 -1.055019 1.212126 -1.357844 39 1 0 -2.820809 0.053047 -2.534422 40 1 0 -5.976132 -1.427370 0.974975 41 1 0 -5.224462 -0.319171 -3.103422 42 1 0 -3.498472 2.302284 2.294200 43 1 0 3.089270 -1.380404 3.194720 44 1 0 -2.688808 4.508222 -1.144535 45 1 0 5.108265 -0.998524 2.266809 46 1 0 3.087394 -0.056852 -1.396434 47 1 0 7.239427 -0.279234 1.288901 48 1 0 5.237983 0.663906 -2.394647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417487 0.000000 3 F 8.735698 4.677205 0.000000 4 O 4.623902 4.258238 6.295288 0.000000 5 N 5.099301 3.599489 6.180181 2.940301 0.000000 6 N 2.557119 5.302369 8.708736 3.123352 4.794804 7 N 5.967991 4.723353 6.518843 2.786879 1.353436 8 N 7.173849 4.960306 6.370172 4.795899 2.186479 9 N 9.346070 12.807409 15.782532 9.530152 11.046638 10 C 3.869293 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077865 6.358526 2.391914 3.841879 12 C 3.690879 2.944493 6.375038 2.407375 1.452379 13 C 5.021824 2.367145 4.131357 2.419988 2.912264 14 C 3.907879 4.089895 6.386865 2.813939 5.029524 15 C 1.747039 4.122788 7.828882 3.029314 4.309740 16 C 5.222600 1.354674 3.584980 3.732063 3.462106 17 C 6.261435 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228469 9.968432 4.402184 5.653417 19 C 6.520802 2.334647 2.342973 4.864077 4.498856 20 C 7.398280 4.104930 2.352436 4.137920 4.651517 21 C 5.973676 3.806119 6.089250 4.213102 1.340199 22 C 1.716439 5.984311 10.140365 5.146959 5.882981 23 C 7.482398 3.586292 1.341979 4.990851 4.980453 24 C 3.982001 7.607264 11.130018 5.192377 6.598466 25 C 7.103083 5.358709 6.590314 4.030714 2.090724 26 C 4.704288 8.694143 12.429100 6.560129 7.734518 27 C 4.972036 8.028679 11.072774 4.900748 6.654113 28 C 6.077263 9.966069 13.533548 7.478234 8.743824 29 C 6.288567 9.389280 12.294188 6.068326 7.800845 30 C 6.761108 10.281479 13.475474 7.269628 8.776243 31 C 8.190991 11.675588 14.740255 8.497031 10.013280 32 H 2.769560 2.323300 6.055481 3.302971 4.109183 33 H 3.307873 3.873643 7.430312 2.591605 2.073604 34 H 3.421668 2.289601 6.338427 3.353478 2.059810 35 H 4.373719 4.944152 6.947438 2.524714 5.193524 36 H 4.778756 3.913558 5.458862 3.100348 5.179618 37 H 3.806138 4.597455 7.070039 3.842746 5.940842 38 H 5.232129 4.595929 6.388154 0.976243 2.456185 39 H 6.478031 4.487078 4.492565 2.333285 3.859426 40 H 6.916146 2.572587 2.607653 5.834664 5.198118 41 H 8.356033 5.187761 2.591623 4.761095 5.448745 42 H 5.871194 3.439392 6.122866 4.886804 2.129362 43 H 2.452215 6.796229 11.098890 6.191210 6.709781 44 H 8.040895 6.359070 7.080977 4.627119 3.131971 45 H 4.434233 8.668513 12.661858 7.058911 7.991780 46 H 4.900545 7.409763 10.152773 3.966587 5.986899 47 H 6.776525 10.823504 14.525014 8.518318 9.655404 48 H 7.110702 9.865547 12.416072 6.217383 8.094031 6 7 8 9 10 6 N 0.000000 7 N 5.091109 0.000000 8 N 6.943948 2.249249 0.000000 9 N 7.608866 10.667361 12.631129 0.000000 10 C 3.221928 2.980874 4.500701 10.364749 0.000000 11 C 2.492925 4.460388 5.940392 10.043059 1.559592 12 C 3.561023 2.435276 3.608053 10.391199 1.545828 13 C 4.666331 3.413799 4.405511 11.811242 1.534891 14 C 3.026510 5.387669 7.027879 10.099285 2.552696 15 C 1.294373 4.905197 6.494147 8.864567 2.558478 16 C 5.506440 4.292005 4.672026 12.901739 2.568706 17 C 5.500310 3.695729 4.729613 12.215323 2.549987 18 C 1.380366 6.003916 7.746046 6.860265 4.438973 19 C 6.836777 5.210043 5.218864 14.201823 3.858688 20 C 6.832774 4.716165 5.267131 13.571428 3.841395 21 C 6.034424 2.196545 1.321286 12.220510 3.606519 22 C 2.310259 6.499728 7.947661 7.763660 4.817701 23 C 7.384755 5.360204 5.474100 14.481931 4.324253 24 C 2.458789 6.709671 8.583370 5.385937 5.545650 25 C 6.394134 1.319677 1.353617 11.693544 4.130881 26 C 3.742617 7.898458 9.660804 4.826412 6.834226 27 C 2.833881 6.489197 8.544386 4.828019 5.596225 28 C 4.876890 8.748248 10.576640 3.505721 7.929541 29 C 4.217167 7.495077 9.563881 3.506777 6.886736 30 C 5.069898 8.570817 10.535116 2.591270 7.955525 31 C 6.469612 9.701365 11.670351 1.157428 9.276433 32 H 3.324954 4.972411 6.095367 10.932456 2.140340 33 H 2.943015 2.741411 4.157404 9.412164 2.159262 34 H 4.036627 3.306757 3.916435 11.069165 2.190085 35 H 2.797774 5.294354 7.174477 9.316012 2.829231 36 H 4.062764 5.511805 6.988094 11.061824 2.770418 37 H 3.260704 6.392104 7.985263 10.147147 3.500217 38 H 3.783970 1.940629 4.073976 9.691623 1.941837 39 H 5.282370 3.550589 4.970845 11.523354 2.715781 40 H 7.563380 6.043111 5.768039 15.035111 4.718909 41 H 7.580676 5.294278 5.856863 13.992293 4.713363 42 H 6.379755 3.225871 2.149358 12.819384 4.014982 43 H 3.352576 7.361442 8.691599 7.730179 5.837370 44 H 7.104017 2.100444 2.149675 11.862885 4.965931 45 H 4.101937 8.321462 9.928228 5.627721 7.128789 46 H 2.453399 5.730526 7.872103 5.646261 4.809208 47 H 5.841968 9.704069 11.456518 3.487292 8.910248 48 H 4.845870 7.616703 9.747429 3.488952 7.208607 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077196 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825868 4.481562 17 C 3.570614 3.639053 1.393805 3.635758 4.923977 18 C 3.676832 4.440479 5.910916 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845310 5.816621 20 C 4.740554 4.799802 2.435483 4.689438 6.171572 21 C 4.906256 2.534603 3.628646 6.128206 5.434298 22 C 3.915983 4.587305 6.197997 4.752703 2.437069 23 C 5.062494 5.077511 2.789383 5.183536 6.521021 24 C 4.943357 5.555365 7.045898 5.336032 3.586066 25 C 5.647308 3.482067 4.227178 6.576377 6.158369 26 C 6.168689 6.700476 8.340284 6.599771 4.727593 27 C 5.221016 5.785648 7.051776 5.389543 4.120838 28 C 7.358863 7.821056 9.440776 7.676094 5.973974 29 C 6.581535 7.050337 8.319524 6.659453 5.504700 30 C 7.539536 7.976971 9.435072 7.705161 6.302077 31 C 8.918548 9.301061 10.737501 9.016311 7.717572 32 H 1.092618 2.820457 2.629917 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148506 2.583266 34 H 2.761980 1.088466 2.830900 4.234243 3.117339 35 H 2.165059 4.180549 3.548280 1.089608 2.745076 36 H 2.173335 4.243958 2.709037 1.091597 3.443628 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778455 3.760829 39 H 3.764698 3.876367 2.128195 3.649039 4.958606 40 H 5.137196 5.075627 3.422139 5.619740 6.451418 41 H 5.626341 5.709203 3.420811 5.397536 7.033210 42 H 5.096080 2.872842 3.941520 6.406551 5.613170 43 H 4.950037 5.467473 7.200228 5.791717 3.496165 44 H 6.496048 4.465614 5.023395 7.292470 6.999136 45 H 6.352848 6.887115 8.609799 6.898029 4.855230 46 H 4.568574 5.174361 6.202544 4.638853 3.713048 47 H 8.297406 8.728765 10.425956 8.646600 6.869735 48 H 7.043969 7.472211 8.564510 6.993455 6.134779 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633060 6.826976 0.000000 19 C 1.381734 2.781346 7.990102 0.000000 20 C 2.750477 1.389601 8.157709 2.421299 0.000000 21 C 3.758083 4.310711 6.812297 4.515543 4.990888 22 C 6.652825 7.302863 1.365150 8.000023 8.562574 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907552 7.806809 1.474515 9.258153 9.173351 25 C 4.882516 4.336143 7.258638 5.549843 5.060484 26 C 9.118967 9.163336 2.508883 10.482209 10.525470 27 C 8.100500 7.582979 2.482649 9.404689 8.955340 28 C 10.311678 10.155810 3.777638 11.668601 11.532146 29 C 9.419447 8.749948 3.760813 10.707173 10.112921 30 C 10.450104 9.974542 4.269020 11.774563 11.348918 31 C 11.799231 11.195630 5.702845 13.109806 12.561114 32 H 2.730339 3.847398 4.308751 3.954217 4.807953 33 H 4.129571 4.489626 3.619954 5.458294 5.741313 34 H 2.886437 4.124120 4.769271 4.158716 5.113074 35 H 4.558235 3.852408 4.094877 5.580388 5.004146 36 H 3.371892 3.011341 5.346890 4.154560 3.853849 37 H 4.539827 4.635413 4.297722 5.500928 5.579136 38 H 4.019240 2.902833 4.940680 5.075033 4.221752 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634774 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696375 4.807719 7.076380 4.381812 5.368629 43 H 7.572332 8.342218 2.208862 8.907802 9.588272 44 H 5.767005 4.884362 7.970786 6.329748 5.514289 45 H 9.243720 9.554880 2.738304 10.607385 10.889561 46 H 7.335690 6.621407 2.669118 8.596827 7.983892 47 H 11.243926 11.186317 4.651801 12.608706 12.560759 48 H 9.755768 8.829168 4.627757 10.990586 10.160961 21 22 23 24 25 21 C 0.000000 22 C 6.877788 0.000000 23 C 5.057559 8.841448 0.000000 24 C 7.794957 2.536578 9.798868 0.000000 25 C 2.090439 7.684987 5.602175 7.940348 0.000000 26 C 8.856979 3.024693 11.097466 1.399334 9.079412 27 C 7.922923 3.767708 9.755942 1.398602 7.708989 28 C 9.882694 4.405924 12.201027 2.419729 9.891828 29 C 9.052189 4.948742 10.989682 2.419708 8.645912 30 C 9.974066 5.208877 12.155775 2.794668 9.697439 31 C 11.198711 6.619080 13.430808 4.228510 10.770639 32 H 4.946475 4.216074 4.823767 5.691126 6.037479 33 H 3.196438 3.838669 6.118601 4.634763 3.873735 34 H 2.646111 4.602975 5.098843 6.028127 4.138328 35 H 6.405436 4.860640 5.737947 4.898924 6.527631 36 H 6.158865 5.777567 4.330557 6.398318 6.582419 37 H 7.007858 4.626085 5.936660 5.362722 7.594300 38 H 3.697734 5.684345 5.121584 5.621487 3.161267 39 H 4.699157 7.294515 3.367809 7.439054 4.285022 40 H 5.021387 8.493836 2.159851 9.967295 6.293854 41 H 5.777355 9.439226 2.140006 9.853114 5.529350 42 H 1.080589 6.935170 5.160596 8.175314 3.149344 43 H 7.616462 1.079278 9.812368 2.940955 8.493878 44 H 3.134861 8.510262 6.188786 8.512321 1.080665 45 H 9.031810 2.728234 11.339623 2.159880 9.482162 46 H 7.297808 4.030397 8.850728 2.142379 6.971316 47 H 10.747611 5.066259 13.191199 3.402144 10.818961 48 H 9.357931 5.889138 11.141984 3.402306 8.719095 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806908 6.140779 8.073325 7.518206 8.387591 33 H 5.729826 4.912680 6.821071 6.148428 7.004301 34 H 7.064828 6.465908 8.276919 7.770599 8.591748 35 H 6.222879 4.700731 7.165013 5.885041 7.023178 36 H 7.680240 6.374546 8.740146 7.612954 8.713958 37 H 6.504174 5.571621 7.605268 6.821153 7.746600 38 H 6.953973 5.251536 7.800871 6.323491 7.529365 39 H 8.825429 7.036158 9.710168 8.110588 9.395178 40 H 11.131886 10.222929 12.367278 11.552773 12.563534 41 H 11.230163 9.506861 12.165143 10.587601 11.875883 42 H 9.166775 8.467297 10.273037 9.652268 10.497023 43 H 2.914283 4.308202 4.247703 5.307135 5.285077 44 H 9.651537 8.130515 10.352782 8.945649 10.031767 45 H 1.083786 3.397238 2.129444 3.866892 3.382646 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792684 0.000000 33 H 8.323055 3.266361 0.000000 34 H 9.955432 2.609240 1.777474 0.000000 35 H 8.269960 3.056907 4.252499 4.737692 0.000000 36 H 9.998110 2.499118 4.718428 4.534226 1.773728 37 H 9.061792 2.475840 4.855541 4.874940 1.772307 38 H 8.696784 4.038326 2.602120 3.469907 3.476141 39 H 10.547037 4.309731 4.531629 4.586278 3.548046 40 H 13.925695 4.478116 6.132917 4.635864 6.449548 41 H 13.025608 5.787437 6.596933 6.114250 5.568006 42 H 11.768222 4.909011 3.577175 2.545420 6.839464 43 H 6.624430 5.149969 4.681315 5.387638 5.914992 44 H 11.007264 6.968969 4.770272 5.190431 7.125859 45 H 4.580118 6.836566 5.939344 7.089079 6.680831 46 H 4.595369 5.573766 4.417245 5.955212 3.853148 47 H 2.673005 8.950174 7.712389 9.118732 8.180618 48 H 2.673250 8.046653 6.631905 8.289550 6.106259 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979970 4.813311 0.000000 39 H 3.160107 4.704810 2.417812 0.000000 40 H 4.958590 6.145960 6.051969 4.946065 0.000000 41 H 4.520980 6.285805 4.772438 2.497970 4.292602 42 H 6.427920 7.183842 4.527287 5.369719 4.667919 43 H 6.811899 5.585120 6.679984 8.355051 9.333327 44 H 7.265420 8.341871 3.684972 4.668811 7.108451 45 H 7.984137 6.705891 7.484060 9.328871 11.167659 46 H 5.550943 4.970009 4.332595 6.017804 9.468337 47 H 9.722243 8.513560 8.833304 10.767384 13.269053 48 H 7.862459 7.240294 6.401358 8.083120 11.894712 41 42 43 44 45 41 H 0.000000 42 H 6.243828 0.000000 43 H 10.483842 7.600755 0.000000 44 H 5.794006 4.164927 9.321547 0.000000 45 H 11.664739 9.218026 2.254594 10.136857 0.000000 46 H 8.489380 7.909483 4.778126 7.366672 4.288358 47 H 13.215242 11.089515 4.697715 11.287657 2.452658 48 H 10.532405 10.049638 6.327495 8.898065 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747192 0.0627365 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4849587371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3535. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3655 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3535. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000558 -0.000002684 -0.000001941 2 9 0.000000387 -0.000002022 -0.000000332 3 9 -0.000000217 0.000001186 0.000000332 4 8 -0.000000249 0.000001293 0.000000515 5 7 0.000000091 -0.000000972 0.000002750 6 7 0.000000119 -0.000000144 -0.000001303 7 7 -0.000000256 0.000000299 0.000003346 8 7 0.000000062 -0.000000867 0.000004739 9 7 -0.000000308 0.000002111 -0.000000596 10 6 -0.000000005 0.000000094 0.000000187 11 6 0.000000101 -0.000000335 -0.000001388 12 6 0.000000160 -0.000001107 0.000001243 13 6 -0.000000090 0.000000371 0.000000148 14 6 -0.000000074 0.000000920 -0.000002463 15 6 0.000000238 -0.000001029 -0.000001460 16 6 0.000000054 -0.000000695 -0.000000089 17 6 -0.000000339 0.000001718 0.000000532 18 6 0.000000183 -0.000001103 -0.000001480 19 6 0.000000138 -0.000000438 0.000000015 20 6 -0.000000410 0.000002013 0.000000574 21 6 0.000000240 -0.000001609 0.000003526 22 6 0.000000545 -0.000002444 -0.000001793 23 6 -0.000000185 0.000000937 0.000000235 24 6 0.000000109 -0.000000388 -0.000001322 25 6 -0.000000333 0.000000396 0.000004643 26 6 0.000000360 -0.000001151 -0.000001573 27 6 -0.000000154 0.000001053 -0.000000888 28 6 0.000000166 -0.000000516 -0.000001451 29 6 -0.000000249 0.000001661 -0.000000549 30 6 -0.000000071 0.000000919 -0.000000960 31 6 -0.000000446 0.000001473 -0.000000616 32 1 0.000000303 -0.000001156 -0.000001764 33 1 0.000000171 -0.000001253 0.000001267 34 1 0.000000371 -0.000002152 0.000000887 35 1 -0.000000249 0.000001790 -0.000002142 36 1 -0.000000159 0.000001366 -0.000002424 37 1 0.000000011 0.000000614 -0.000003547 38 1 -0.000000324 0.000001360 0.000001604 39 1 -0.000000494 0.000002556 0.000000716 40 1 0.000000245 -0.000001298 -0.000000243 41 1 -0.000000610 0.000003071 0.000000787 42 1 0.000000364 -0.000002595 0.000003260 43 1 0.000000700 -0.000003296 -0.000001993 44 1 -0.000000403 0.000001077 0.000005424 45 1 0.000000485 -0.000002271 -0.000001983 46 1 -0.000000269 0.000001615 -0.000000553 47 1 0.000000251 -0.000001136 -0.000001652 48 1 -0.000000521 0.000002769 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005424 RMS 0.000001479 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 0.000000044 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 2.64D-11 DEPred=-1.19D-12 R=-2.22D+01 Trust test=-2.22D+01 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-5.81436596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 -0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 -0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 -0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94246 0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 0.00000 0.00000 0.00000 0.00000 2.07789 A40 2.04404 -0.00000 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0.00000 0.00000 0.00000 0.00514 D104 -3.12904 0.00000 0.00000 0.00001 0.00001 -3.12903 D105 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D108 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 0.00000 -0.00000 -0.00000 -0.00279 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13150 0.00000 0.00000 -0.00001 -0.00001 3.13150 D112 -0.00646 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000434 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-4.420193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747299 -1.743843 2.565066 2 9 0 -3.543914 -1.092372 1.743319 3 9 0 -7.012273 -1.094045 -1.394630 4 8 0 -0.864939 0.257802 -1.278721 5 7 0 -2.114322 2.041050 0.697245 6 7 0 1.541049 -1.028296 0.241962 7 7 0 -1.823936 2.732759 -0.429256 8 7 0 -3.466168 3.759454 0.714461 9 7 0 8.629792 0.991847 -1.645786 10 6 0 -1.554005 -0.222517 -0.148063 11 6 0 -0.891259 -1.574441 0.258630 12 6 0 -1.417096 0.803477 1.000055 13 6 0 -3.033846 -0.459036 -0.479763 14 6 0 -0.807071 -2.534113 -0.932200 15 6 0 0.474433 -1.400013 0.874071 16 6 0 -3.958616 -0.880202 0.471255 17 6 0 -3.520157 -0.263914 -1.771320 18 6 0 2.646793 -0.984821 1.067096 19 6 0 -5.295202 -1.101234 0.199465 20 6 0 -4.854842 -0.472623 -2.096972 21 6 0 -3.095938 2.667856 1.360327 22 6 0 2.403123 -1.339579 2.362629 23 6 0 -5.719296 -0.887643 -1.100497 24 6 0 3.942748 -0.568975 0.499850 25 6 0 -2.662273 3.750475 -0.374553 26 6 0 5.123741 -0.629178 1.248025 27 6 0 4.000745 -0.101153 -0.816915 28 6 0 6.329854 -0.228380 0.701854 29 6 0 5.202452 0.301285 -1.373856 30 6 0 6.374292 0.240262 -0.614999 31 6 0 7.622232 0.655993 -1.185715 32 1 0 -1.536915 -2.014349 1.022451 33 1 0 -0.359590 1.030075 1.142982 34 1 0 -1.830289 0.414707 1.928972 35 1 0 -0.148686 -2.126465 -1.698749 36 1 0 -1.794594 -2.698536 -1.367340 37 1 0 -0.410384 -3.498525 -0.607860 38 1 0 -1.055016 1.212085 -1.357879 39 1 0 -2.820818 0.053000 -2.534428 40 1 0 -5.976136 -1.427338 0.975006 41 1 0 -5.224478 -0.319208 -3.103411 42 1 0 -3.498406 2.302344 2.294186 43 1 0 3.089269 -1.380416 3.194722 44 1 0 -2.688770 4.508203 -1.144607 45 1 0 5.108286 -0.998723 2.266744 46 1 0 3.087349 -0.056660 -1.396361 47 1 0 7.239444 -0.279393 1.288851 48 1 0 5.237932 0.664136 -2.394562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417487 0.000000 3 F 8.735696 4.677204 0.000000 4 O 4.623914 4.258240 6.295287 0.000000 5 N 5.099318 3.599492 6.180185 2.940302 0.000000 6 N 2.557119 5.302361 8.708735 3.123347 4.794779 7 N 5.968013 4.723350 6.518836 2.786876 1.353436 8 N 7.173863 4.960323 6.370210 4.795908 2.186480 9 N 9.346066 12.807385 15.782529 9.530135 11.046565 10 C 3.869303 2.879881 5.666231 1.408512 2.480371 11 C 2.834293 3.077868 6.358527 2.391914 3.841880 12 C 3.690895 2.944494 6.375038 2.407376 1.452379 13 C 5.021829 2.367146 4.131356 2.419989 2.912268 14 C 3.907871 4.089906 6.386875 2.813932 5.029525 15 C 1.747037 4.122784 7.828881 3.029319 4.309737 16 C 5.222601 1.354674 3.584979 3.732065 3.462110 17 C 6.261439 3.611038 3.609139 2.750460 3.658286 18 C 2.535370 6.228459 9.968430 4.402185 5.653398 19 C 6.520801 2.334647 2.342973 4.864077 4.498859 20 C 7.398283 4.104931 2.352436 4.137920 4.651522 21 C 5.973689 3.806138 6.089283 4.213109 1.340199 22 C 1.716439 5.984306 10.140364 5.146969 5.882981 23 C 7.482398 3.586292 1.341978 4.990850 4.980458 24 C 3.982000 7.607251 11.130015 5.192372 6.598431 25 C 7.103103 5.358716 6.590328 4.030719 2.090726 26 C 4.704287 8.694143 12.429102 6.560142 7.734535 27 C 4.972034 8.028648 11.072766 4.900713 6.654003 28 C 6.077261 9.966064 13.533550 7.478241 8.743823 29 C 6.288564 9.389249 12.294181 6.068293 7.800733 30 C 6.761105 10.281459 13.475471 7.269615 8.776184 31 C 8.190987 11.675567 14.740252 8.497016 10.013212 32 H 2.769560 2.323304 6.055476 3.302970 4.109187 33 H 3.307891 3.873642 7.430313 2.591607 2.073604 34 H 3.421683 2.289600 6.338424 3.353478 2.059810 35 H 4.373706 4.944164 6.947461 2.524712 5.193525 36 H 4.778753 3.913577 5.458874 3.100330 5.179616 37 H 3.806126 4.597459 7.070040 3.842742 5.940842 38 H 5.232145 4.595929 6.388152 0.976243 2.456185 39 H 6.478035 4.487077 4.492565 2.333283 3.859429 40 H 6.916144 2.572588 2.607651 5.834665 5.198123 41 H 8.356036 5.187762 2.591623 4.761095 5.448751 42 H 5.871202 3.439422 6.122915 4.886815 2.129362 43 H 2.452217 6.796224 11.098887 6.191220 6.709782 44 H 8.040915 6.359075 7.080987 4.627121 3.131973 45 H 4.434231 8.668524 12.661860 7.058937 7.991847 46 H 4.900543 7.409719 10.152760 3.966523 5.986731 47 H 6.776524 10.823507 14.525019 8.518335 9.655433 48 H 7.110700 9.865506 12.416062 6.217334 8.093875 6 7 8 9 10 6 N 0.000000 7 N 5.091089 0.000000 8 N 6.943919 2.249248 0.000000 9 N 7.608866 10.667293 12.631019 0.000000 10 C 3.221918 2.980870 4.500711 10.364727 0.000000 11 C 2.492924 4.460386 5.940401 10.043059 1.559593 12 C 3.561000 2.435277 3.608054 10.391146 1.545828 13 C 4.666326 3.413794 4.405534 11.811228 1.534892 14 C 3.026517 5.387662 7.027892 10.099306 2.552696 15 C 1.294374 4.905197 6.494144 8.864567 2.558479 16 C 5.506434 4.292000 4.672051 12.901722 2.568707 17 C 5.500308 3.695721 4.729642 12.215317 2.549987 18 C 1.380365 6.003906 7.746018 6.860264 4.438967 19 C 6.836772 5.210036 5.218895 14.201810 3.858688 20 C 6.832774 4.716158 5.267166 13.571426 3.841396 21 C 6.034395 2.196545 1.321287 12.220411 3.606530 22 C 2.310260 6.499737 7.947652 7.763655 4.817704 23 C 7.384753 5.360196 5.474136 14.481924 4.324253 24 C 2.458789 6.709644 8.583320 5.385935 5.545640 25 C 6.394111 1.319677 1.353616 11.693451 4.130886 26 C 3.742612 7.898487 9.660813 4.826412 6.834232 27 C 2.833887 6.489086 8.544248 4.828018 5.596189 28 C 4.876887 8.748259 10.576626 3.505721 7.929542 29 C 4.217171 7.494963 9.563732 3.506776 6.886702 30 C 5.069898 8.570763 10.535029 2.591270 7.955507 31 C 6.469613 9.701303 11.670251 1.157428 9.276413 32 H 3.324954 4.972410 6.095381 10.932457 2.140340 33 H 2.942984 2.741418 4.157398 9.412103 2.159262 34 H 4.036605 3.306758 3.916436 11.069113 2.190083 35 H 2.797774 5.294349 7.174490 9.316026 2.829234 36 H 4.062766 5.511790 6.988110 11.061839 2.770413 37 H 3.260724 6.392099 7.985274 10.147192 3.500216 38 H 3.783959 1.940625 4.073982 9.691589 1.941836 39 H 5.282369 3.550582 4.970870 11.523350 2.715780 40 H 7.563376 6.043106 5.768070 15.035097 4.718911 41 H 7.580678 5.294270 5.856900 13.992296 4.713364 42 H 6.379725 3.225871 2.149358 12.819280 4.014997 43 H 3.352576 7.361454 8.691588 7.730171 5.837374 44 H 7.103995 2.100444 2.149676 11.862789 4.965934 45 H 4.101926 8.321543 9.928297 5.627723 7.128809 46 H 2.453410 5.730346 7.871904 5.646260 4.809150 47 H 5.841964 9.704113 11.456541 3.487293 8.910259 48 H 4.845878 7.616535 9.747224 3.488950 7.208559 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525872 2.529364 0.000000 14 C 1.531710 3.904517 3.077202 0.000000 15 C 1.508081 2.906738 3.876380 2.488182 0.000000 16 C 3.152119 3.094144 1.391767 3.825879 4.481561 17 C 3.570614 3.639054 1.393805 3.635762 4.923979 18 C 3.676830 4.440462 5.910912 4.280966 2.220088 19 C 4.429689 4.394153 2.446937 4.845321 5.816619 20 C 4.740554 4.799803 2.435483 4.689445 6.171574 21 C 4.906264 2.534603 3.628669 6.128220 5.434294 22 C 3.915984 4.587306 6.197998 4.752700 2.437069 23 C 5.062495 5.077512 2.789383 5.183546 6.521021 24 C 4.943356 5.555336 7.045891 5.336039 3.586066 25 C 5.647312 3.482069 4.227188 6.576381 6.158369 26 C 6.168683 6.700488 8.340289 6.599749 4.727589 27 C 5.221022 5.785563 7.051752 5.389589 4.120842 28 C 7.358859 7.821054 9.440778 7.676082 5.973972 29 C 6.581541 7.050253 8.319501 6.659498 5.504703 30 C 7.539537 7.976926 9.435060 7.705177 6.302077 31 C 8.918548 9.301011 10.737488 9.016330 7.717572 32 H 1.092618 2.820461 2.629914 2.150230 2.108304 33 H 2.801473 1.090914 3.464447 4.148501 2.583260 34 H 2.761979 1.088466 2.830898 4.234244 3.117333 35 H 2.165059 4.180547 3.548294 1.089608 2.745070 36 H 2.173335 4.243956 2.709040 1.091597 3.443627 37 H 2.164289 4.701711 4.017145 1.092084 2.717126 38 H 3.225622 2.420312 2.734867 3.778449 3.760833 39 H 3.764696 3.876367 2.128194 3.649036 4.958607 40 H 5.137199 5.075629 3.422139 5.619753 6.451417 41 H 5.626341 5.709204 3.420812 5.397541 7.033213 42 H 5.096093 2.872843 3.941552 6.406572 5.613165 43 H 4.950039 5.467474 7.200230 5.791715 3.496165 44 H 6.496050 4.465615 5.023401 7.292470 6.999137 45 H 6.352835 6.887165 8.609812 6.897979 4.855220 46 H 4.568586 5.174231 6.202506 4.638936 3.713056 47 H 8.297399 8.728786 10.425965 8.646573 6.869731 48 H 7.043979 7.472097 8.564478 6.993522 6.134785 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633054 6.826976 0.000000 19 C 1.381734 2.781345 7.990096 0.000000 20 C 2.750478 1.389601 8.157709 2.421299 0.000000 21 C 3.758108 4.310737 6.812268 4.515574 4.990919 22 C 6.652823 7.302866 1.365150 8.000019 8.562577 23 C 2.360181 2.382278 8.642879 1.383971 1.382926 24 C 7.907543 7.806807 1.474515 9.258145 9.173351 25 C 4.882526 4.336155 7.258620 5.549854 5.060498 26 C 9.118969 9.163343 2.508882 10.482209 10.525476 27 C 8.100477 7.582964 2.482650 9.404670 8.955331 28 C 10.311676 10.155815 3.777637 11.668599 11.532151 29 C 9.419423 8.749934 3.760813 10.707154 10.112913 30 C 10.450090 9.974538 4.269019 11.774552 11.348917 31 C 11.799216 11.195625 5.702844 13.109794 12.561113 32 H 2.730338 3.847393 4.308751 3.954215 4.807948 33 H 4.129572 4.489627 3.619932 5.458294 5.741315 34 H 2.886435 4.124118 4.769253 4.158713 5.113072 35 H 4.558252 3.852425 4.094869 5.580408 5.004167 36 H 3.371908 3.011337 5.346889 4.154577 3.853851 37 H 4.539830 4.635411 4.297734 5.500930 5.579135 38 H 4.019239 2.902831 4.940678 5.075031 4.221750 39 H 3.346577 1.082517 6.628938 3.863806 2.145903 40 H 2.150235 3.863638 8.634768 1.082349 3.406733 41 H 3.833452 2.163847 8.932698 3.394930 1.083091 42 H 3.696413 4.807754 7.076346 4.381858 5.368671 43 H 7.572329 8.342222 2.208861 8.907798 9.588275 44 H 5.767012 4.884371 7.970770 6.329755 5.514299 45 H 9.243730 9.554891 2.738301 10.607390 10.889569 46 H 7.335655 6.621381 2.669119 8.596799 7.983876 47 H 11.243931 11.186327 4.651800 12.608709 12.560768 48 H 9.755736 8.829147 4.627757 10.990561 10.160949 21 22 23 24 25 21 C 0.000000 22 C 6.877777 0.000000 23 C 5.057592 8.841447 0.000000 24 C 7.794908 2.536577 9.798865 0.000000 25 C 2.090439 7.684989 5.602188 7.940311 0.000000 26 C 8.856984 3.024694 11.097469 1.399334 9.079435 27 C 7.922796 3.767704 9.755930 1.398603 7.708861 28 C 9.882678 4.405922 12.201029 2.419729 9.891830 29 C 9.052055 4.948737 10.989671 2.419707 8.645775 30 C 9.973986 5.208873 12.155770 2.794667 9.697367 31 C 11.198620 6.619075 13.430802 4.228508 10.770555 32 H 4.946489 4.216075 4.823763 5.691126 6.037486 33 H 3.196430 3.838670 6.118602 4.634727 3.873737 34 H 2.646111 4.602973 5.098840 6.028099 4.138330 35 H 6.405447 4.860629 5.737968 4.898922 6.527636 36 H 6.158882 5.777566 4.330568 6.398322 6.582418 37 H 7.007869 4.626087 5.936661 5.362746 7.594303 38 H 3.697739 5.684356 5.121582 5.621475 3.161270 39 H 4.699179 7.294519 3.367809 7.439054 4.285034 40 H 5.021417 8.493832 2.159850 9.967287 6.293865 41 H 5.777387 9.439230 2.140006 9.853117 5.529365 42 H 1.080589 6.935152 5.160644 8.175261 3.149344 43 H 7.616449 1.079278 9.812367 2.940952 8.493880 44 H 3.134862 8.510266 6.188795 8.512285 1.080665 45 H 9.031870 2.728238 11.339629 2.159879 9.482242 46 H 7.297626 4.030391 8.850709 2.142379 6.971120 47 H 10.747628 5.066260 13.191205 3.402144 10.819000 48 H 9.357749 5.889132 11.141969 3.402305 8.718897 26 27 28 29 30 26 C 0.000000 27 C 2.409130 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420775 0.000000 30 C 2.406380 2.406463 1.398465 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806902 6.140786 8.073321 7.518212 8.387593 33 H 5.729841 4.912575 6.821068 6.148327 7.004247 34 H 7.064837 6.465830 8.276915 7.770521 8.591704 35 H 6.222848 4.700776 7.164991 5.885083 7.023187 36 H 7.680218 6.374584 8.740131 7.612991 8.713969 37 H 6.504153 5.571705 7.605262 6.821235 7.746639 38 H 6.953994 5.251472 7.800881 6.323427 7.529339 39 H 8.825437 7.036145 9.710175 8.110576 9.395176 40 H 11.131885 10.222910 12.367276 11.552754 12.563522 41 H 11.230170 9.506858 12.165151 10.587599 11.875887 42 H 9.166771 8.467172 10.273012 9.652135 10.496938 43 H 2.914286 4.308193 4.247702 5.307124 5.285069 44 H 9.651564 8.130384 10.352787 8.945507 10.031694 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386362 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867058 2.145989 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.322996 3.266364 0.000000 34 H 9.955383 2.609245 1.777474 0.000000 35 H 8.269973 3.056907 4.252489 4.737690 0.000000 36 H 9.998124 2.499123 4.718421 4.534229 1.773728 37 H 9.061836 2.475837 4.855538 4.874940 1.772308 38 H 8.696754 4.038325 2.602124 3.469906 3.476139 39 H 10.547034 4.309725 4.531629 4.586275 3.548058 40 H 13.925682 4.478116 6.132918 4.635863 6.449568 41 H 13.025612 5.787432 6.596935 6.114248 5.568027 42 H 11.768125 4.909032 3.577164 2.545421 6.839481 43 H 6.624420 5.149971 4.681317 5.387637 5.914981 44 H 11.007178 6.968973 4.770274 5.190432 7.125862 45 H 4.580119 6.836552 5.939405 7.089125 6.680770 46 H 4.595369 5.573779 4.417086 5.955098 3.853239 47 H 2.673004 8.950168 7.712413 9.118749 8.180580 48 H 2.673250 8.046664 6.631771 8.289446 6.106330 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979952 4.813307 0.000000 39 H 3.160091 4.704805 2.417809 0.000000 40 H 4.958611 6.145964 6.051968 4.946065 0.000000 41 H 4.520978 6.285804 4.772437 2.497972 4.292601 42 H 6.427951 7.183860 4.527294 5.369747 4.667967 43 H 6.811899 5.585122 6.679995 8.355056 9.333322 44 H 7.265414 8.341872 3.684973 4.668819 7.108459 45 H 7.984090 6.705824 7.484107 9.328883 11.167663 46 H 5.551011 4.970142 4.332480 6.017779 9.468310 47 H 9.722214 8.513530 8.833332 10.767396 13.269056 48 H 7.862517 7.240409 6.401263 8.083100 11.894687 41 42 43 44 45 41 H 0.000000 42 H 6.243870 0.000000 43 H 10.483846 7.600733 0.000000 44 H 5.794017 4.164927 9.321552 0.000000 45 H 11.664747 9.218077 2.254609 10.136943 0.000000 46 H 8.489371 7.909311 4.778114 7.366471 4.288357 47 H 13.215253 11.089521 4.697718 11.287702 2.452661 48 H 10.532401 10.049462 6.327482 8.897856 4.950725 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747183 0.0627369 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4854722683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3135 1664. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1624 970. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000753 -0.000002896 -0.000001585 2 9 0.000000529 -0.000002068 -0.000000220 3 9 -0.000000357 0.000001195 0.000000222 4 8 -0.000000342 0.000001536 0.000000660 5 7 0.000000029 -0.000000271 0.000001993 6 7 -0.000000435 -0.000000787 -0.000001222 7 7 -0.000000001 0.000000399 0.000003728 8 7 -0.000000257 -0.000000930 0.000005121 9 7 -0.000000449 0.000002024 -0.000000427 10 6 -0.000000023 -0.000000094 0.000000058 11 6 0.000000187 -0.000000298 -0.000001447 12 6 0.000000175 -0.000001382 0.000001185 13 6 0.000000024 0.000000300 0.000000787 14 6 -0.000000208 0.000001117 -0.000002169 15 6 0.000000338 -0.000000313 -0.000002151 16 6 0.000000620 -0.000000497 -0.000000498 17 6 -0.000000412 0.000001718 0.000000341 18 6 0.000000886 -0.000000598 -0.000001051 19 6 -0.000000530 -0.000000480 -0.000000488 20 6 -0.000000218 0.000002055 0.000000421 21 6 -0.000000091 -0.000001224 0.000003565 22 6 0.000000335 -0.000002553 -0.000002164 23 6 -0.000000052 0.000000789 0.000000892 24 6 -0.000000107 -0.000000491 -0.000001350 25 6 0.000000188 -0.000000531 0.000004455 26 6 -0.000000026 -0.000001177 -0.000001682 27 6 -0.000000124 0.000000851 -0.000000411 28 6 0.000000265 -0.000000339 -0.000001802 29 6 -0.000000271 0.000001683 -0.000000749 30 6 -0.000000131 0.000000751 -0.000000473 31 6 -0.000000010 0.000001684 -0.000001066 32 1 0.000000140 -0.000001275 -0.000001670 33 1 0.000000198 -0.000001270 0.000001209 34 1 0.000000368 -0.000002075 0.000000977 35 1 -0.000000240 0.000001728 -0.000002171 36 1 -0.000000221 0.000001305 -0.000002469 37 1 0.000000110 0.000000538 -0.000003622 38 1 -0.000000323 0.000001415 0.000001462 39 1 -0.000000598 0.000002586 0.000000648 40 1 0.000000347 -0.000001268 -0.000000194 41 1 -0.000000531 0.000003083 0.000000839 42 1 0.000000351 -0.000002705 0.000003315 43 1 0.000000645 -0.000003346 -0.000001930 44 1 -0.000000484 0.000001103 0.000005526 45 1 0.000000521 -0.000002211 -0.000001935 46 1 -0.000000328 0.000001598 -0.000000645 47 1 0.000000233 -0.000001103 -0.000001629 48 1 -0.000000471 0.000002724 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005526 RMS 0.000001497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000575 RMS 0.000000124 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 1.27D-11 DEPred=-4.42D-11 R=-2.88D-01 Trust test=-2.88D-01 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.47917154D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56149 0.43851 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 0.00000 2.92119 R18 2.90053 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00262 D79 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D80 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13980 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D83 3.13258 0.00000 0.00000 0.00000 0.00000 3.13258 D84 -0.00782 0.00000 0.00000 0.00000 0.00000 -0.00782 D85 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00187 D86 -3.13368 -0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D87 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D88 0.00275 0.00000 -0.00000 0.00000 0.00000 0.00275 D89 -3.03092 -0.00000 -0.00004 0.00001 -0.00003 -3.03095 D90 0.11139 -0.00000 -0.00004 0.00001 -0.00003 0.11136 D91 0.11603 -0.00000 -0.00004 0.00000 -0.00004 0.11599 D92 -3.02485 -0.00000 -0.00004 0.00001 -0.00004 -3.02489 D93 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D94 0.00160 0.00000 -0.00000 -0.00000 -0.00000 0.00160 D95 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D96 -3.14016 -0.00000 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-3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 0.00000 0.00000 -0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 -0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.877646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747301 -1.743835 2.565065 2 9 0 -3.543915 -1.092382 1.743313 3 9 0 -7.012267 -1.094046 -1.394644 4 8 0 -0.864937 0.257820 -1.278710 5 7 0 -2.114333 2.041051 0.697261 6 7 0 1.541053 -1.028292 0.241961 7 7 0 -1.823939 2.732772 -0.429230 8 7 0 -3.466202 3.759436 0.714470 9 7 0 8.629803 0.991815 -1.645800 10 6 0 -1.554005 -0.222508 -0.148058 11 6 0 -0.891256 -1.574432 0.258629 12 6 0 -1.417102 0.803480 1.000066 13 6 0 -3.033843 -0.459030 -0.479763 14 6 0 -0.807068 -2.534100 -0.932204 15 6 0 0.474436 -1.400004 0.874069 16 6 0 -3.958614 -0.880205 0.471249 17 6 0 -3.520153 -0.263901 -1.771321 18 6 0 2.646798 -0.984817 1.067096 19 6 0 -5.295200 -1.101239 0.199455 20 6 0 -4.854836 -0.472613 -2.096977 21 6 0 -3.095968 2.667839 1.360333 22 6 0 2.403126 -1.339574 2.362629 23 6 0 -5.719291 -0.887642 -1.100506 24 6 0 3.942753 -0.568977 0.499848 25 6 0 -2.662291 3.750475 -0.374532 26 6 0 5.123740 -0.629142 1.248035 27 6 0 4.000757 -0.101198 -0.816932 28 6 0 6.329855 -0.228352 0.701860 29 6 0 5.202466 0.301233 -1.373876 30 6 0 6.374300 0.240245 -0.615008 31 6 0 7.622242 0.655968 -1.185728 32 1 0 -1.536911 -2.014345 1.022449 33 1 0 -0.359598 1.030082 1.142996 34 1 0 -1.830295 0.414704 1.928981 35 1 0 -0.148691 -2.126446 -1.698756 36 1 0 -1.794593 -2.698530 -1.367339 37 1 0 -0.410371 -3.498511 -0.607870 38 1 0 -1.055016 1.212103 -1.357863 39 1 0 -2.820814 0.053021 -2.534425 40 1 0 -5.976133 -1.427350 0.974994 41 1 0 -5.224470 -0.319193 -3.103415 42 1 0 -3.498445 2.302313 2.294183 43 1 0 3.089271 -1.380414 3.194721 44 1 0 -2.688786 4.508210 -1.144580 45 1 0 5.108281 -0.998650 2.266767 46 1 0 3.087366 -0.056731 -1.396387 47 1 0 7.239440 -0.279336 1.288867 48 1 0 5.237951 0.664049 -2.394594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417488 0.000000 3 F 8.735698 4.677205 0.000000 4 O 4.623910 4.258238 6.295287 0.000000 5 N 5.099314 3.599490 6.180183 2.940301 0.000000 6 N 2.557119 5.302364 8.708735 3.123350 4.794790 7 N 5.968005 4.723353 6.518842 2.786878 1.353436 8 N 7.173863 4.960312 6.370183 4.795901 2.186479 9 N 9.346068 12.807395 15.782529 9.530141 11.046596 10 C 3.869300 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358526 2.391914 3.841879 12 C 3.690891 2.944493 6.375038 2.407375 1.452379 13 C 5.021828 2.367145 4.131357 2.419988 2.912266 14 C 3.907873 4.089899 6.386869 2.813936 5.029524 15 C 1.747038 4.122785 7.828881 3.029317 4.309739 16 C 5.222601 1.354674 3.584979 3.732064 3.462108 17 C 6.261438 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228464 9.968431 4.402185 5.653408 19 C 6.520802 2.334647 2.342973 4.864077 4.498857 20 C 7.398282 4.104931 2.352436 4.137920 4.651519 21 C 5.973689 3.806125 6.089259 4.213103 1.340199 22 C 1.716439 5.984308 10.140365 5.146965 5.882985 23 C 7.482399 3.586292 1.341979 4.990851 4.980455 24 C 3.982000 7.607257 11.130016 5.192374 6.598447 25 C 7.103098 5.358712 6.590319 4.030715 2.090724 26 C 4.704288 8.694144 12.429101 6.560137 7.734532 27 C 4.972035 8.028659 11.072768 4.900726 6.654047 28 C 6.077263 9.966067 13.533549 7.478238 8.743827 29 C 6.288565 9.389260 12.294183 6.068305 7.800778 30 C 6.761106 10.281467 13.475472 7.269620 8.776209 31 C 8.190989 11.675575 14.740252 8.497021 10.013241 32 H 2.769560 2.323301 6.055478 3.302971 4.109185 33 H 3.307888 3.873643 7.430312 2.591606 2.073604 34 H 3.421680 2.289601 6.338426 3.353478 2.059810 35 H 4.373713 4.944156 6.947446 2.524712 5.193523 36 H 4.778752 3.913566 5.458867 3.100342 5.179618 37 H 3.806128 4.597458 7.070041 3.842744 5.940842 38 H 5.232140 4.595929 6.388154 0.976243 2.456185 39 H 6.478035 4.487078 4.492565 2.333284 3.859427 40 H 6.916145 2.572587 2.607652 5.834664 5.198120 41 H 8.356035 5.187761 2.591623 4.761094 5.448747 42 H 5.871205 3.439401 6.122879 4.886807 2.129362 43 H 2.452216 6.796227 11.098889 6.191217 6.709786 44 H 8.040909 6.359072 7.080981 4.627119 3.131972 45 H 4.434233 8.668522 12.661860 7.058928 7.991826 46 H 4.900543 7.409735 10.152763 3.966546 5.986796 47 H 6.776525 10.823506 14.525017 8.518328 9.655426 48 H 7.110700 9.865520 12.416063 6.217352 8.093935 6 7 8 9 10 6 N 0.000000 7 N 5.091097 0.000000 8 N 6.943933 2.249248 0.000000 9 N 7.608867 10.667319 12.631070 0.000000 10 C 3.221922 2.980873 4.500704 10.364736 0.000000 11 C 2.492925 4.460387 5.940395 10.043059 1.559592 12 C 3.561010 2.435276 3.608054 10.391168 1.545828 13 C 4.666328 3.413798 4.405517 11.811233 1.534891 14 C 3.026515 5.387667 7.027883 10.099299 2.552696 15 C 1.294373 4.905196 6.494145 8.864567 2.558479 16 C 5.506436 4.292004 4.672033 12.901729 2.568706 17 C 5.500309 3.695727 4.729621 12.215318 2.549987 18 C 1.380366 6.003910 7.746034 6.860264 4.438970 19 C 6.836774 5.210042 5.218873 14.201815 3.858688 20 C 6.832774 4.716164 5.267141 13.571425 3.841395 21 C 6.034410 2.196545 1.321286 12.220458 3.606522 22 C 2.310260 6.499734 7.947662 7.763657 4.817704 23 C 7.384754 5.360203 5.474110 14.481926 4.324253 24 C 2.458788 6.709654 8.583346 5.385936 5.545644 25 C 6.394121 1.319677 1.353617 11.693490 4.130882 26 C 3.742614 7.898476 9.660819 4.826412 6.834231 27 C 2.833885 6.489128 8.544306 4.828019 5.596203 28 C 4.876888 8.748255 10.576641 3.505721 7.929542 29 C 4.217169 7.495005 9.563795 3.506777 6.886714 30 C 5.069898 8.570783 10.535070 2.591270 7.955514 31 C 6.469613 9.701326 11.670298 1.157428 9.276421 32 H 3.324954 4.972411 6.095372 10.932457 2.140340 33 H 2.942999 2.741412 4.157403 9.412129 2.159262 34 H 4.036615 3.306757 3.916435 11.069135 2.190084 35 H 2.797777 5.294351 7.174479 9.316024 2.829231 36 H 4.062766 5.511801 6.988099 11.061836 2.770417 37 H 3.260713 6.392102 7.985266 10.147171 3.500217 38 H 3.783964 1.940627 4.073977 9.691602 1.941836 39 H 5.282370 3.550588 4.970851 11.523351 2.715781 40 H 7.563377 6.043110 5.768048 15.035102 4.718910 41 H 7.580677 5.294277 5.856874 13.992293 4.713363 42 H 6.379740 3.225871 2.149358 12.819331 4.014986 43 H 3.352576 7.361450 8.691601 7.730175 5.837373 44 H 7.104005 2.100444 2.149675 11.862829 4.965932 45 H 4.101931 8.321512 9.928281 5.627722 7.128802 46 H 2.453406 5.730413 7.871982 5.646261 4.809171 47 H 5.841966 9.704096 11.456543 3.487292 8.910255 48 H 4.845874 7.616597 9.747307 3.488951 7.208576 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077198 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825872 4.481561 17 C 3.570614 3.639054 1.393805 3.635760 4.923978 18 C 3.676831 4.440471 5.910914 4.280966 2.220089 19 C 4.429688 4.394153 2.446938 4.845314 5.816620 20 C 4.740554 4.799802 2.435483 4.689440 6.171572 21 C 4.906258 2.534603 3.628653 6.128210 5.434297 22 C 3.915983 4.587308 6.197998 4.752700 2.437069 23 C 5.062494 5.077512 2.789383 5.183540 6.521021 24 C 4.943356 5.555349 7.045894 5.336036 3.586066 25 C 5.647309 3.482068 4.227181 6.576378 6.158368 26 C 6.168685 6.700486 8.340287 6.599757 4.727590 27 C 5.221019 5.785596 7.051760 5.389572 4.120840 28 C 7.358860 7.821058 9.440777 7.676087 5.973973 29 C 6.581538 7.050287 8.319509 6.659481 5.504701 30 C 7.539536 7.976945 9.435064 7.705171 6.302077 31 C 8.918548 9.301032 10.737493 9.016323 7.717572 32 H 1.092618 2.820459 2.629915 2.150229 2.108304 33 H 2.801475 1.090914 3.464447 4.148504 2.583264 34 H 2.761980 1.088466 2.830899 4.234244 3.117336 35 H 2.165059 4.180547 3.548285 1.089608 2.745075 36 H 2.173335 4.243958 2.709039 1.091597 3.443628 37 H 2.164290 4.701712 4.017146 1.092084 2.717123 38 H 3.225623 2.420312 2.734868 3.778453 3.760831 39 H 3.764697 3.876367 2.128195 3.649038 4.958607 40 H 5.137196 5.075628 3.422139 5.619745 6.451417 41 H 5.626341 5.709203 3.420811 5.397538 7.033211 42 H 5.096083 2.872843 3.941528 6.406557 5.613168 43 H 4.950038 5.467477 7.200230 5.791715 3.496165 44 H 6.496048 4.465614 5.023397 7.292469 6.999136 45 H 6.352841 6.887149 8.609808 6.897998 4.855225 46 H 4.568581 5.174281 6.202519 4.638905 3.713052 47 H 8.297402 8.728781 10.425962 8.646583 6.869733 48 H 7.043974 7.472141 8.564488 6.993497 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633057 6.826976 0.000000 19 C 1.381734 2.781346 7.990099 0.000000 20 C 2.750478 1.389601 8.157709 2.421299 0.000000 21 C 3.758090 4.310718 6.812286 4.515552 4.990896 22 C 6.652825 7.302865 1.365150 8.000022 8.562576 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907546 7.806807 1.474515 9.258148 9.173350 25 C 4.882519 4.336147 7.258630 5.549847 5.060488 26 C 9.118969 9.163340 2.508882 10.482209 10.525473 27 C 8.100485 7.582969 2.482649 9.404677 8.955333 28 C 10.311677 10.155813 3.777638 11.668600 11.532148 29 C 9.419431 8.749938 3.760813 10.707161 10.112914 30 C 10.450095 9.974539 4.269020 11.774556 11.348916 31 C 11.799221 11.195625 5.702844 13.109798 12.561112 32 H 2.730338 3.847396 4.308751 3.954216 4.807950 33 H 4.129571 4.489626 3.619943 5.458294 5.741313 34 H 2.886437 4.124119 4.769262 4.158716 5.113073 35 H 4.558241 3.852414 4.094876 5.580395 5.004153 36 H 3.371899 3.011341 5.346890 4.154567 3.853851 37 H 4.539830 4.635413 4.297726 5.500930 5.579137 38 H 4.019240 2.902833 4.940679 5.075032 4.221752 39 H 3.346577 1.082517 6.628939 3.863807 2.145902 40 H 2.150235 3.863638 8.634770 1.082349 3.406734 41 H 3.833451 2.163846 8.932697 3.394930 1.083091 42 H 3.696385 4.807728 7.076367 4.381824 5.368640 43 H 7.572331 8.342221 2.208861 8.907800 9.588274 44 H 5.767008 4.884365 7.970778 6.329751 5.514293 45 H 9.243728 9.554887 2.738303 10.607390 10.889567 46 H 7.335667 6.621389 2.669118 8.596809 7.983881 47 H 11.243930 11.186323 4.651800 12.608709 12.560764 48 H 9.755747 8.829153 4.627757 10.990569 10.160951 21 22 23 24 25 21 C 0.000000 22 C 6.877789 0.000000 23 C 5.057568 8.841448 0.000000 24 C 7.794934 2.536577 9.798866 0.000000 25 C 2.090439 7.684992 5.602180 7.940328 0.000000 26 C 8.856991 3.024694 11.097468 1.399334 9.079430 27 C 7.922850 3.767705 9.755933 1.398602 7.708911 28 C 9.882693 4.405924 12.201028 2.419729 9.891833 29 C 9.052112 4.948739 10.989674 2.419707 8.645830 30 C 9.974024 5.208875 12.155772 2.794668 9.697398 31 C 11.198663 6.619078 13.430803 4.228509 10.770591 32 H 4.946480 4.216074 4.823764 5.691126 6.037482 33 H 3.196436 3.838673 6.118601 4.634744 3.873736 34 H 2.646112 4.602976 5.098842 6.028111 4.138329 35 H 6.405438 4.860636 5.737954 4.898927 6.527630 36 H 6.158870 5.777565 4.330562 6.398322 6.582419 37 H 7.007861 4.626082 5.936662 5.362732 7.594300 38 H 3.697735 5.684352 5.121584 5.621479 3.161267 39 H 4.699162 7.294518 3.367809 7.439054 4.285025 40 H 5.021396 8.493834 2.159850 9.967290 6.293858 41 H 5.777364 9.439228 2.140006 9.853115 5.529355 42 H 1.080589 6.935168 5.160609 8.175290 3.149344 43 H 7.616463 1.079278 9.812367 2.940953 8.493883 44 H 3.134861 8.510267 6.188790 8.512301 1.080665 45 H 9.031857 2.728238 11.339628 2.159879 9.482217 46 H 7.297699 4.030393 8.850715 2.142379 6.971196 47 H 10.747632 5.066261 13.191203 3.402144 10.818990 48 H 9.357823 5.889135 11.141973 3.402306 8.718974 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140783 8.073323 7.518209 8.387592 33 H 5.729839 4.912617 6.821072 6.148367 7.004270 34 H 7.064836 6.465861 8.276919 7.770551 8.591723 35 H 6.222863 4.700762 7.165003 5.885070 7.023187 36 H 7.680227 6.374572 8.740138 7.612980 8.713967 37 H 6.504157 5.571669 7.605260 6.821199 7.746620 38 H 6.953986 5.251496 7.800877 6.323450 7.529348 39 H 8.825434 7.036149 9.710172 8.110580 9.395176 40 H 11.131886 10.222916 12.367277 11.552760 12.563526 41 H 11.230166 9.506858 12.165146 10.587598 11.875884 42 H 9.166784 8.467227 10.273034 9.652193 10.496981 43 H 2.914287 4.308197 4.247704 5.307129 5.285073 44 H 9.651557 8.130435 10.352789 8.945563 10.031725 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323021 3.266363 0.000000 34 H 9.955404 2.609243 1.777474 0.000000 35 H 8.269971 3.056907 4.252494 4.737691 0.000000 36 H 9.998121 2.499119 4.718426 4.534228 1.773728 37 H 9.061815 2.475840 4.855539 4.874940 1.772307 38 H 8.696765 4.038326 2.602121 3.469906 3.476139 39 H 10.547034 4.309729 4.531629 4.586277 3.548050 40 H 13.925686 4.478115 6.132917 4.635864 6.449555 41 H 13.025608 5.787434 6.596934 6.114249 5.568012 42 H 11.768173 4.909018 3.577173 2.545421 6.839468 43 H 6.624426 5.149969 4.681320 5.387640 5.914988 44 H 11.007213 6.968970 4.770272 5.190431 7.125858 45 H 4.580118 6.836558 5.939386 7.089111 6.680797 46 H 4.595369 5.573774 4.417147 5.955142 3.853208 47 H 2.673004 8.950171 7.712407 9.118745 8.180598 48 H 2.673250 8.046659 6.631823 8.289486 6.106305 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979965 4.813309 0.000000 39 H 3.160103 4.704809 2.417812 0.000000 40 H 4.958598 6.145964 6.051969 4.946065 0.000000 41 H 4.520980 6.285806 4.772438 2.497970 4.292602 42 H 6.427930 7.183848 4.527289 5.369726 4.667932 43 H 6.811897 5.585116 6.679991 8.355055 9.333324 44 H 7.265418 8.341871 3.684971 4.668813 7.108454 45 H 7.984108 6.705845 7.484090 9.328879 11.167663 46 H 5.550988 4.970088 4.332523 6.017787 9.468319 47 H 9.722226 8.513537 8.833321 10.767391 13.269055 48 H 7.862498 7.240361 6.401297 8.083106 11.894695 41 42 43 44 45 41 H 0.000000 42 H 6.243839 0.000000 43 H 10.483844 7.600753 0.000000 44 H 5.794009 4.164927 9.321554 0.000000 45 H 11.664744 9.218071 2.254605 10.136915 0.000000 46 H 8.489372 7.909381 4.778119 7.366548 4.288357 47 H 13.215248 11.089532 4.697718 11.287689 2.452660 48 H 10.532400 10.049535 6.327488 8.897936 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747188 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4853904643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000001 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2261 2088. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000558 -0.000002691 -0.000001897 2 9 0.000000400 -0.000002022 -0.000000371 3 9 -0.000000221 0.000001182 0.000000315 4 8 -0.000000231 0.000001313 0.000000553 5 7 0.000000087 -0.000000837 0.000002669 6 7 -0.000000071 -0.000000185 -0.000001250 7 7 -0.000000201 0.000000365 0.000003312 8 7 0.000000031 -0.000000970 0.000004820 9 7 -0.000000282 0.000002115 -0.000000602 10 6 0.000000002 0.000000058 0.000000148 11 6 0.000000134 -0.000000341 -0.000001368 12 6 0.000000191 -0.000001210 0.000001265 13 6 -0.000000061 0.000000379 0.000000215 14 6 -0.000000094 0.000000934 -0.000002431 15 6 0.000000352 -0.000000948 -0.000001606 16 6 0.000000146 -0.000000689 -0.000000023 17 6 -0.000000372 0.000001721 0.000000463 18 6 0.000000239 -0.000001063 -0.000001475 19 6 0.000000055 -0.000000450 -0.000000032 20 6 -0.000000369 0.000002024 0.000000559 21 6 0.000000070 -0.000001532 0.000003589 22 6 0.000000514 -0.000002488 -0.000001792 23 6 -0.000000205 0.000000930 0.000000266 24 6 0.000000130 -0.000000400 -0.000001282 25 6 -0.000000219 0.000000286 0.000004618 26 6 0.000000368 -0.000001140 -0.000001555 27 6 -0.000000123 0.000001050 -0.000000922 28 6 0.000000150 -0.000000479 -0.000001539 29 6 -0.000000184 0.000001661 -0.000000550 30 6 -0.000000035 0.000000918 -0.000000946 31 6 -0.000000554 0.000001442 -0.000000591 32 1 0.000000264 -0.000001149 -0.000001756 33 1 0.000000170 -0.000001249 0.000001249 34 1 0.000000360 -0.000002147 0.000000907 35 1 -0.000000250 0.000001782 -0.000002147 36 1 -0.000000170 0.000001360 -0.000002428 37 1 0.000000018 0.000000615 -0.000003557 38 1 -0.000000344 0.000001386 0.000001591 39 1 -0.000000511 0.000002553 0.000000713 40 1 0.000000258 -0.000001295 -0.000000226 41 1 -0.000000599 0.000003070 0.000000798 42 1 0.000000387 -0.000002603 0.000003232 43 1 0.000000708 -0.000003308 -0.000001971 44 1 -0.000000410 0.000001083 0.000005438 45 1 0.000000487 -0.000002259 -0.000001996 46 1 -0.000000289 0.000001611 -0.000000562 47 1 0.000000243 -0.000001140 -0.000001643 48 1 -0.000000529 0.000002756 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005438 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000037 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -2.55D-11 DEPred=-2.88D-11 R= 8.85D-01 Trust test= 8.85D-01 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.90173518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 -0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 -0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 -0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 -0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89636 -0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 -0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 -0.00000 0.00000 0.00000 0.00000 2.07788 A40 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0.00000 2.11000 A59 2.24979 0.00000 0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 -0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 -0.00000 0.00000 0.00000 0.00000 2.13127 A63 2.12227 0.00000 0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 -0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10034 A75 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09935 A77 2.09339 0.00000 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-0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.858778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743846 2.565071 2 9 0 -3.543916 -1.092362 1.743322 3 9 0 -7.012270 -1.094048 -1.394633 4 8 0 -0.864936 0.257798 -1.278719 5 7 0 -2.114320 2.041053 0.697240 6 7 0 1.541048 -1.028294 0.241967 7 7 0 -1.823928 2.732760 -0.429261 8 7 0 -3.466174 3.759450 0.714441 9 7 0 8.629786 0.991857 -1.645788 10 6 0 -1.554004 -0.222517 -0.148061 11 6 0 -0.891260 -1.574440 0.258638 12 6 0 -1.417095 0.803481 1.000054 13 6 0 -3.033844 -0.459036 -0.479762 14 6 0 -0.807074 -2.534118 -0.932187 15 6 0 0.474433 -1.400011 0.874077 16 6 0 -3.958616 -0.880197 0.471256 17 6 0 -3.520153 -0.263920 -1.771321 18 6 0 2.646794 -0.984823 1.067099 19 6 0 -5.295202 -1.101230 0.199465 20 6 0 -4.854837 -0.472630 -2.096974 21 6 0 -3.095945 2.667856 1.360312 22 6 0 2.403127 -1.339583 2.362632 23 6 0 -5.719293 -0.887645 -1.100498 24 6 0 3.942748 -0.568975 0.499851 25 6 0 -2.662270 3.750473 -0.374566 26 6 0 5.123748 -0.629211 1.248013 27 6 0 4.000736 -0.101120 -0.816902 28 6 0 6.329859 -0.228410 0.701841 29 6 0 5.202443 0.301322 -1.373844 30 6 0 6.374289 0.240267 -0.615000 31 6 0 7.622228 0.656001 -1.185717 32 1 0 -1.536916 -2.014343 1.022462 33 1 0 -0.359590 1.030079 1.142982 34 1 0 -1.830289 0.414714 1.928973 35 1 0 -0.148691 -2.126473 -1.698740 36 1 0 -1.794598 -2.698544 -1.367324 37 1 0 -0.410385 -3.498528 -0.607844 38 1 0 -1.055011 1.212081 -1.357879 39 1 0 -2.820813 0.052990 -2.534429 40 1 0 -5.976137 -1.427330 0.975008 41 1 0 -5.224472 -0.319220 -3.103414 42 1 0 -3.498419 2.302344 2.294168 43 1 0 3.089274 -1.380421 3.194723 44 1 0 -2.688763 4.508200 -1.144622 45 1 0 5.108298 -0.998785 2.266721 46 1 0 3.087335 -0.056601 -1.396338 47 1 0 7.239454 -0.279449 1.288827 48 1 0 5.237916 0.664200 -2.394540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417495 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623917 4.258239 6.295287 0.000000 5 N 5.099327 3.599490 6.180186 2.940301 0.000000 6 N 2.557119 5.302361 8.708733 3.123343 4.794777 7 N 5.968019 4.723351 6.518842 2.786877 1.353436 8 N 7.173875 4.960315 6.370199 4.795904 2.186479 9 N 9.346066 12.807384 15.782522 9.530127 11.046557 10 C 3.869307 2.879881 5.666231 1.408512 2.480371 11 C 2.834293 3.077868 6.358526 2.391914 3.841880 12 C 3.690904 2.944493 6.375039 2.407375 1.452379 13 C 5.021833 2.367146 4.131356 2.419989 2.912267 14 C 3.907868 4.089905 6.386871 2.813934 5.029524 15 C 1.747038 4.122786 7.828881 3.029318 4.309738 16 C 5.222606 1.354674 3.584979 3.732064 3.462109 17 C 6.261442 3.611038 3.609139 2.750459 3.658286 18 C 2.535370 6.228462 9.968429 4.402183 5.653400 19 C 6.520806 2.334647 2.342973 4.864077 4.498859 20 C 7.398285 4.104931 2.352436 4.137920 4.651523 21 C 5.973701 3.806129 6.089273 4.213106 1.340199 22 C 1.716439 5.984312 10.140366 5.146969 5.882989 23 C 7.482402 3.586292 1.341978 4.990850 4.980458 24 C 3.982000 7.607253 11.130012 5.192368 6.598431 25 C 7.103111 5.358713 6.590327 4.030717 2.090725 26 C 4.704288 8.694150 12.429102 6.560143 7.734552 27 C 4.972034 8.028642 11.072758 4.900700 6.653980 28 C 6.077262 9.966069 13.533548 7.478241 8.743835 29 C 6.288564 9.389243 12.294173 6.068280 7.800710 30 C 6.761105 10.281459 13.475466 7.269609 8.776178 31 C 8.190987 11.675565 14.740245 8.497009 10.013205 32 H 2.769560 2.323304 6.055476 3.302971 4.109186 33 H 3.307901 3.873642 7.430313 2.591607 2.073604 34 H 3.421692 2.289599 6.338426 3.353478 2.059810 35 H 4.373705 4.944162 6.947452 2.524712 5.193524 36 H 4.778749 3.913573 5.458869 3.100335 5.179616 37 H 3.806119 4.597460 7.070038 3.842743 5.940842 38 H 5.232148 4.595928 6.388154 0.976243 2.456185 39 H 6.478037 4.487078 4.492565 2.333283 3.859431 40 H 6.916149 2.572588 2.607651 5.834665 5.198121 41 H 8.356038 5.187761 2.591623 4.761094 5.448752 42 H 5.871217 3.439408 6.122898 4.886811 2.129362 43 H 2.452217 6.796231 11.098891 6.191221 6.709791 44 H 8.040923 6.359072 7.080988 4.627120 3.131972 45 H 4.434232 8.668536 12.661862 7.058943 7.991878 46 H 4.900542 7.409708 10.152749 3.966501 5.986689 47 H 6.776525 10.823515 14.525019 8.518337 9.655455 48 H 7.110699 9.865495 12.416050 6.217316 8.093838 6 7 8 9 10 6 N 0.000000 7 N 5.091084 0.000000 8 N 6.943918 2.249248 0.000000 9 N 7.608866 10.667278 12.631013 0.000000 10 C 3.221916 2.980872 4.500708 10.364722 0.000000 11 C 2.492924 4.460387 5.940398 10.043059 1.559593 12 C 3.560998 2.435277 3.608054 10.391140 1.545828 13 C 4.666324 3.413797 4.405526 11.811222 1.534892 14 C 3.026519 5.387665 7.027887 10.099309 2.552696 15 C 1.294374 4.905197 6.494144 8.864566 2.558479 16 C 5.506433 4.292003 4.672041 12.901718 2.568707 17 C 5.500305 3.695727 4.729634 12.215309 2.549987 18 C 1.380365 6.003905 7.746023 6.860263 4.438967 19 C 6.836771 5.210040 5.218884 14.201805 3.858688 20 C 6.832771 4.716164 5.267157 13.571417 3.841396 21 C 6.034395 2.196545 1.321287 12.220408 3.606525 22 C 2.310260 6.499741 7.947664 7.763655 4.817707 23 C 7.384751 5.360202 5.474125 14.481918 4.324253 24 C 2.458788 6.709639 8.583323 5.385935 5.545638 25 C 6.394107 1.319677 1.353616 11.693439 4.130885 26 C 3.742611 7.898499 9.660838 4.826412 6.834236 27 C 2.833888 6.489056 8.544224 4.828018 5.596179 28 C 4.876886 8.748266 10.576647 3.505721 7.929544 29 C 4.217172 7.494933 9.563707 3.506776 6.886692 30 C 5.069898 8.570752 10.535026 2.591269 7.955503 31 C 6.469612 9.701289 11.670246 1.157428 9.276408 32 H 3.324955 4.972411 6.095376 10.932457 2.140340 33 H 2.942983 2.741415 4.157401 9.412097 2.159262 34 H 4.036604 3.306757 3.916436 11.069109 2.190083 35 H 2.797777 5.294350 7.174484 9.316032 2.829233 36 H 4.062768 5.511795 6.988104 11.061844 2.770415 37 H 3.260725 6.392101 7.985270 10.147196 3.500216 38 H 3.783955 1.940626 4.073979 9.691579 1.941836 39 H 5.282365 3.550589 4.970864 11.523340 2.715780 40 H 7.563375 6.043109 5.768059 15.035093 4.718911 41 H 7.580674 5.294278 5.856891 13.992286 4.713364 42 H 6.379726 3.225871 2.149358 12.819282 4.014991 43 H 3.352576 7.361458 8.691603 7.730170 5.837377 44 H 7.103991 2.100444 2.149676 11.862773 4.965933 45 H 4.101924 8.321569 9.928341 5.627723 7.128817 46 H 2.453413 5.730295 7.871856 5.646260 4.809132 47 H 5.841962 9.704130 11.456575 3.487292 8.910263 48 H 4.845879 7.616489 9.747180 3.488950 7.208544 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529364 0.000000 14 C 1.531710 3.904517 3.077200 0.000000 15 C 1.508080 2.906739 3.876380 2.488182 0.000000 16 C 3.152119 3.094144 1.391767 3.825876 4.481562 17 C 3.570613 3.639055 1.393805 3.635759 4.923977 18 C 3.676830 4.440464 5.910912 4.280965 2.220088 19 C 4.429689 4.394153 2.446938 4.845318 5.816620 20 C 4.740553 4.799803 2.435483 4.689441 6.171572 21 C 4.906261 2.534603 3.628661 6.128215 5.434295 22 C 3.915984 4.587313 6.198001 4.752698 2.437069 23 C 5.062494 5.077513 2.789383 5.183541 6.521021 24 C 4.943356 5.555336 7.045889 5.336040 3.586066 25 C 5.647311 3.482069 4.227185 6.576380 6.158369 26 C 6.168681 6.700501 8.340291 6.599741 4.727588 27 C 5.221023 5.785545 7.051743 5.389602 4.120842 28 C 7.358857 7.821064 9.440779 7.676076 5.973971 29 C 6.581541 7.050237 8.319492 6.659510 5.504703 30 C 7.539536 7.976922 9.435056 7.705180 6.302076 31 C 8.918548 9.301006 10.737483 9.016333 7.717571 32 H 1.092618 2.820460 2.629914 2.150230 2.108304 33 H 2.801474 1.090914 3.464447 4.148502 2.583262 34 H 2.761979 1.088466 2.830898 4.234243 3.117335 35 H 2.165059 4.180547 3.548290 1.089608 2.745072 36 H 2.173335 4.243957 2.709039 1.091597 3.443627 37 H 2.164289 4.701711 4.017145 1.092084 2.717125 38 H 3.225623 2.420312 2.734867 3.778451 3.760832 39 H 3.764695 3.876368 2.128194 3.649034 4.958606 40 H 5.137198 5.075629 3.422139 5.619750 6.451417 41 H 5.626340 5.709205 3.420812 5.397537 7.033211 42 H 5.096088 2.872843 3.941540 6.406564 5.613167 43 H 4.950039 5.467482 7.200233 5.791712 3.496165 44 H 6.496049 4.465615 5.023400 7.292470 6.999137 45 H 6.352832 6.887189 8.609818 6.897963 4.855219 46 H 4.568588 5.174199 6.202491 4.638959 3.713057 47 H 8.297397 8.728802 10.425968 8.646563 6.869730 48 H 7.043980 7.472071 8.564464 6.993541 6.134786 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633055 6.826974 0.000000 19 C 1.381734 2.781345 7.990097 0.000000 20 C 2.750478 1.389601 8.157707 2.421299 0.000000 21 C 3.758098 4.310729 6.812275 4.515562 4.990909 22 C 6.652827 7.302867 1.365150 8.000023 8.562578 23 C 2.360181 2.382279 8.642878 1.383971 1.382926 24 C 7.907542 7.806803 1.474515 9.258145 9.173346 25 C 4.882523 4.336154 7.258622 5.549852 5.060497 26 C 9.118973 9.163342 2.508882 10.482212 10.525474 27 C 8.100469 7.582954 2.482650 9.404663 8.955322 28 C 10.311679 10.155813 3.777637 11.668601 11.532148 29 C 9.419415 8.749924 3.760813 10.707147 10.112903 30 C 10.450087 9.974531 4.269019 11.774549 11.348910 31 C 11.799212 11.195617 5.702843 13.109790 12.561105 32 H 2.730339 3.847393 4.308751 3.954215 4.807948 33 H 4.129572 4.489628 3.619935 5.458294 5.741315 34 H 2.886435 4.124119 4.769256 4.158715 5.113073 35 H 4.558247 3.852419 4.094871 5.580402 5.004158 36 H 3.371904 3.011336 5.346889 4.154572 3.853848 37 H 4.539830 4.635410 4.297732 5.500930 5.579133 38 H 4.019239 2.902833 4.940675 5.075032 4.221752 39 H 3.346577 1.082517 6.628936 3.863806 2.145903 40 H 2.150235 3.863638 8.634769 1.082349 3.406734 41 H 3.833452 2.163846 8.932695 3.394930 1.083091 42 H 3.696398 4.807742 7.076355 4.381840 5.368657 43 H 7.572334 8.342223 2.208861 8.907803 9.588276 44 H 5.767010 4.884372 7.970770 6.329754 5.514300 45 H 9.243738 9.554893 2.738301 10.607397 10.889571 46 H 7.335642 6.621367 2.669119 8.596788 7.983864 47 H 11.243936 11.186327 4.651800 12.608713 12.560767 48 H 9.755724 8.829133 4.627757 10.990550 10.160935 21 22 23 24 25 21 C 0.000000 22 C 6.877791 0.000000 23 C 5.057581 8.841449 0.000000 24 C 7.794913 2.536577 9.798862 0.000000 25 C 2.090439 7.684996 5.602187 7.940309 0.000000 26 C 8.857009 3.024696 11.097469 1.399334 9.079453 27 C 7.922775 3.767703 9.755922 1.398603 7.708831 28 C 9.882698 4.405923 12.201028 2.419729 9.891843 29 C 9.052034 4.948736 10.989662 2.419707 8.645745 30 C 9.973985 5.208872 12.155765 2.794667 9.697359 31 C 11.198618 6.619075 13.430796 4.228508 10.770544 32 H 4.946484 4.216075 4.823763 5.691126 6.037484 33 H 3.196433 3.838678 6.118602 4.634727 3.873736 34 H 2.646112 4.602980 5.098842 6.028100 4.138329 35 H 6.405442 4.860629 5.737961 4.898925 6.527634 36 H 6.158875 5.777564 4.330564 6.398323 6.582419 37 H 7.007864 4.626081 5.936659 5.362745 7.594302 38 H 3.697736 5.684357 5.121583 5.621469 3.161268 39 H 4.699173 7.294519 3.367809 7.439049 4.285034 40 H 5.021405 8.493837 2.159850 9.967287 6.293862 41 H 5.777378 9.439230 2.140006 9.853111 5.529365 42 H 1.080589 6.935168 5.160627 8.175268 3.149344 43 H 7.616465 1.079278 9.812370 2.940952 8.493889 44 H 3.134861 8.510272 6.188796 8.512281 1.080665 45 H 9.031912 2.728240 11.339632 2.159879 9.482278 46 H 7.297585 4.030389 8.850698 2.142379 6.971068 47 H 10.747660 5.066262 13.191206 3.402144 10.819025 48 H 9.357713 5.889131 11.141957 3.402305 8.718849 26 27 28 29 30 26 C 0.000000 27 C 2.409130 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420775 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718125 2.452605 2.452865 1.433842 32 H 6.806901 6.140788 8.073320 7.518214 8.387593 33 H 5.729857 4.912555 6.821080 6.148309 7.004244 34 H 7.064850 6.465815 8.276925 7.770506 8.591702 35 H 6.222841 4.700792 7.164987 5.885098 7.023192 36 H 7.680211 6.374596 8.740127 7.613003 8.713973 37 H 6.504138 5.571722 7.605251 6.821250 7.746641 38 H 6.953998 5.251451 7.800883 6.323407 7.529330 39 H 8.825435 7.036134 9.710171 8.110564 9.395168 40 H 11.131889 10.222904 12.367278 11.552748 12.563520 41 H 11.230167 9.506848 12.165146 10.587589 11.875878 42 H 9.166799 8.467155 10.273036 9.652118 10.496942 43 H 2.914289 4.308191 4.247704 5.307122 5.285068 44 H 9.651581 8.130352 10.352799 8.945473 10.031683 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386362 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867057 2.145989 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.322991 3.266363 0.000000 34 H 9.955380 2.609243 1.777474 0.000000 35 H 8.269978 3.056907 4.252491 4.737690 0.000000 36 H 9.998128 2.499122 4.718423 4.534228 1.773728 37 H 9.061839 2.475838 4.855539 4.874939 1.772308 38 H 8.696743 4.038325 2.602123 3.469906 3.476139 39 H 10.547025 4.309725 4.531630 4.586277 3.548052 40 H 13.925678 4.478116 6.132918 4.635864 6.449562 41 H 13.025602 5.787432 6.596936 6.114250 5.568018 42 H 11.768127 4.909024 3.577169 2.545421 6.839474 43 H 6.624420 5.149971 4.681326 5.387646 5.914980 44 H 11.007164 6.968972 4.770273 5.190432 7.125861 45 H 4.580119 6.836549 5.939434 7.089150 6.680756 46 H 4.595369 5.573782 4.417048 5.955070 3.853269 47 H 2.673004 8.950167 7.712432 9.118766 8.180571 48 H 2.673249 8.046667 6.631742 8.289423 6.106351 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979958 4.813308 0.000000 39 H 3.160093 4.704803 2.417812 0.000000 40 H 4.958605 6.145964 6.051969 4.946065 0.000000 41 H 4.520976 6.285802 4.772439 2.497971 4.292602 42 H 6.427939 7.183853 4.527291 5.369738 4.667948 43 H 6.811896 5.585115 6.679996 8.355056 9.333328 44 H 7.265416 8.341872 3.684972 4.668821 7.108457 45 H 7.984075 6.705797 7.484120 9.328884 11.167671 46 H 5.551034 4.970174 4.332444 6.017763 9.468300 47 H 9.722205 8.513512 8.833339 10.767394 13.269061 48 H 7.862536 7.240435 6.401233 8.083085 11.894677 41 42 43 44 45 41 H 0.000000 42 H 6.243856 0.000000 43 H 10.483847 7.600753 0.000000 44 H 5.794019 4.164927 9.321560 0.000000 45 H 11.664746 9.218123 2.254616 10.136978 0.000000 46 H 8.489359 7.909274 4.778111 7.366416 4.288357 47 H 13.215249 11.089558 4.697721 11.287726 2.452661 48 H 10.532387 10.049430 6.327480 8.897802 4.950725 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747182 0.0627370 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4857219823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 3378 2961. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000742 -0.000002867 -0.000001641 2 9 0.000000485 -0.000002054 -0.000000226 3 9 -0.000000341 0.000001196 0.000000243 4 8 -0.000000308 0.000001450 0.000000635 5 7 -0.000000029 -0.000000388 0.000002190 6 7 -0.000000157 -0.000000588 -0.000001331 7 7 -0.000000077 0.000000408 0.000003658 8 7 -0.000000240 -0.000000939 0.000005114 9 7 -0.000000489 0.000002014 -0.000000436 10 6 -0.000000082 -0.000000083 0.000000066 11 6 0.000000059 -0.000000257 -0.000001526 12 6 0.000000180 -0.000001334 0.000001217 13 6 -0.000000038 0.000000298 0.000000665 14 6 -0.000000165 0.000001063 -0.000002261 15 6 0.000000213 -0.000000529 -0.000001916 16 6 0.000000472 -0.000000522 -0.000000533 17 6 -0.000000324 0.000001720 0.000000493 18 6 0.000000793 -0.000000732 -0.000001116 19 6 -0.000000335 -0.000000460 -0.000000383 20 6 -0.000000317 0.000002043 0.000000440 21 6 0.000000052 -0.000001371 0.000003581 22 6 0.000000394 -0.000002507 -0.000002067 23 6 -0.000000054 0.000000801 0.000000830 24 6 -0.000000033 -0.000000469 -0.000001319 25 6 0.000000148 -0.000000342 0.000004409 26 6 -0.000000067 -0.000001181 -0.000001682 27 6 -0.000000190 0.000000856 -0.000000440 28 6 0.000000235 -0.000000415 -0.000001596 29 6 -0.000000330 0.000001673 -0.000000763 30 6 -0.000000146 0.000000788 -0.000000595 31 6 0.000000115 0.000001713 -0.000001060 32 1 0.000000199 -0.000001244 -0.000001685 33 1 0.000000211 -0.000001254 0.000001239 34 1 0.000000371 -0.000002097 0.000000949 35 1 -0.000000248 0.000001744 -0.000002153 36 1 -0.000000181 0.000001327 -0.000002442 37 1 0.000000088 0.000000551 -0.000003599 38 1 -0.000000317 0.000001412 0.000001495 39 1 -0.000000563 0.000002591 0.000000650 40 1 0.000000327 -0.000001278 -0.000000219 41 1 -0.000000564 0.000003090 0.000000797 42 1 0.000000352 -0.000002664 0.000003270 43 1 0.000000626 -0.000003324 -0.000001992 44 1 -0.000000473 0.000001127 0.000005480 45 1 0.000000519 -0.000002189 -0.000001944 46 1 -0.000000307 0.000001581 -0.000000646 47 1 0.000000267 -0.000001080 -0.000001617 48 1 -0.000000472 0.000002719 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005480 RMS 0.000001489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000099 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 5.64D-11 DEPred=-1.86D-11 R=-3.03D+00 Trust test=-3.03D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.20463534D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37673 0.62327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 -0.00000 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D114 -3.13974 -0.00000 -0.00000 0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 0.00000 0.00000 -0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.160386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743841 2.565067 2 9 0 -3.543915 -1.092372 1.743317 3 9 0 -7.012267 -1.094047 -1.394640 4 8 0 -0.864936 0.257813 -1.278713 5 7 0 -2.114328 2.041053 0.697253 6 7 0 1.541051 -1.028293 0.241964 7 7 0 -1.823933 2.732769 -0.429241 8 7 0 -3.466195 3.759439 0.714456 9 7 0 8.629797 0.991831 -1.645795 10 6 0 -1.554004 -0.222511 -0.148059 11 6 0 -0.891257 -1.574434 0.258633 12 6 0 -1.417099 0.803481 1.000062 13 6 0 -3.033843 -0.459031 -0.479762 14 6 0 -0.807071 -2.534107 -0.932196 15 6 0 0.474435 -1.400006 0.874072 16 6 0 -3.958614 -0.880200 0.471252 17 6 0 -3.520152 -0.263909 -1.771321 18 6 0 2.646797 -0.984820 1.067098 19 6 0 -5.295200 -1.101235 0.199459 20 6 0 -4.854836 -0.472619 -2.096975 21 6 0 -3.095962 2.667844 1.360323 22 6 0 2.403127 -1.339580 2.362630 23 6 0 -5.719291 -0.887643 -1.100503 24 6 0 3.942751 -0.568976 0.499849 25 6 0 -2.662285 3.750474 -0.374546 26 6 0 5.123744 -0.629171 1.248025 27 6 0 4.000749 -0.101166 -0.816919 28 6 0 6.329857 -0.228377 0.701852 29 6 0 5.202457 0.301270 -1.373863 30 6 0 6.374296 0.240254 -0.615005 31 6 0 7.622236 0.655981 -1.185724 32 1 0 -1.536913 -2.014343 1.022455 33 1 0 -0.359594 1.030082 1.142990 34 1 0 -1.830291 0.414709 1.928979 35 1 0 -0.148693 -2.126456 -1.698750 36 1 0 -1.794596 -2.698537 -1.367330 37 1 0 -0.410375 -3.498517 -0.607859 38 1 0 -1.055014 1.212096 -1.357870 39 1 0 -2.820813 0.053009 -2.534427 40 1 0 -5.976134 -1.427341 0.975000 41 1 0 -5.224470 -0.319204 -3.103414 42 1 0 -3.498439 2.302322 2.294174 43 1 0 3.089273 -1.380420 3.194722 44 1 0 -2.688779 4.508205 -1.144597 45 1 0 5.108289 -0.998706 2.266748 46 1 0 3.087354 -0.056677 -1.396366 47 1 0 7.239446 -0.279384 1.288850 48 1 0 5.237937 0.664111 -2.394571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417491 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623914 4.258238 6.295287 0.000000 5 N 5.099322 3.599489 6.180183 2.940301 0.000000 6 N 2.557119 5.302362 8.708734 3.123347 4.794785 7 N 5.968012 4.723351 6.518843 2.786878 1.353436 8 N 7.173870 4.960309 6.370183 4.795900 2.186479 9 N 9.346068 12.807390 15.782526 9.530136 11.046582 10 C 3.869304 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358525 2.391915 3.841879 12 C 3.690898 2.944492 6.375038 2.407375 1.452379 13 C 5.021830 2.367145 4.131357 2.419988 2.912266 14 C 3.907870 4.089901 6.386869 2.813936 5.029524 15 C 1.747038 4.122785 7.828881 3.029318 4.309739 16 C 5.222604 1.354674 3.584979 3.732063 3.462107 17 C 6.261440 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228463 9.968430 4.402185 5.653406 19 C 6.520804 2.334647 2.342973 4.864077 4.498857 20 C 7.398283 4.104931 2.352436 4.137920 4.651520 21 C 5.973696 3.806123 6.089260 4.213103 1.340199 22 C 1.716439 5.984310 10.140365 5.146968 5.882989 23 C 7.482400 3.586292 1.341979 4.990851 4.980456 24 C 3.982000 7.607254 11.130014 5.192372 6.598442 25 C 7.103105 5.358710 6.590320 4.030715 2.090724 26 C 4.704288 8.694146 12.429101 6.560140 7.734542 27 C 4.972034 8.028652 11.072764 4.900715 6.654020 28 C 6.077263 9.966068 13.533549 7.478240 8.743832 29 C 6.288565 9.389252 12.294178 6.068295 7.800751 30 C 6.761106 10.281463 13.475469 7.269615 8.776198 31 C 8.190989 11.675571 14.740249 8.497016 10.013227 32 H 2.769560 2.323301 6.055477 3.302971 4.109184 33 H 3.307896 3.873642 7.430313 2.591605 2.073604 34 H 3.421686 2.289600 6.338427 3.353478 2.059810 35 H 4.373711 4.944157 6.947445 2.524712 5.193523 36 H 4.778749 3.913567 5.458867 3.100343 5.179618 37 H 3.806122 4.597459 7.070041 3.842744 5.940842 38 H 5.232145 4.595929 6.388154 0.976243 2.456185 39 H 6.478036 4.487078 4.492565 2.333284 3.859429 40 H 6.916146 2.572587 2.607652 5.834664 5.198119 41 H 8.356036 5.187761 2.591623 4.761094 5.448749 42 H 5.871212 3.439398 6.122879 4.886807 2.129362 43 H 2.452216 6.796228 11.098890 6.191219 6.709791 44 H 8.040917 6.359070 7.080982 4.627119 3.131972 45 H 4.434233 8.668528 12.661861 7.058934 7.991849 46 H 4.900542 7.409723 10.152757 3.966527 5.986753 47 H 6.776526 10.823510 14.525017 8.518332 9.655440 48 H 7.110699 9.865509 12.416057 6.217337 8.093896 6 7 8 9 10 6 N 0.000000 7 N 5.091092 0.000000 8 N 6.943928 2.249248 0.000000 9 N 7.608866 10.667302 12.631051 0.000000 10 C 3.221920 2.980873 4.500704 10.364731 0.000000 11 C 2.492924 4.460387 5.940394 10.043059 1.559592 12 C 3.561006 2.435276 3.608054 10.391157 1.545828 13 C 4.666326 3.413799 4.405517 11.811229 1.534891 14 C 3.026517 5.387667 7.027882 10.099303 2.552696 15 C 1.294373 4.905197 6.494145 8.864567 2.558479 16 C 5.506435 4.292004 4.672032 12.901724 2.568706 17 C 5.500307 3.695729 4.729622 12.215314 2.549987 18 C 1.380366 6.003909 7.746032 6.860264 4.438969 19 C 6.836773 5.210042 5.218873 14.201811 3.858688 20 C 6.832772 4.716166 5.267142 13.571422 3.841395 21 C 6.034405 2.196545 1.321286 12.220441 3.606522 22 C 2.310260 6.499739 7.947667 7.763657 4.817705 23 C 7.384752 5.360204 5.474111 14.481923 4.324253 24 C 2.458788 6.709648 8.583340 5.385936 5.545642 25 C 6.394116 1.319677 1.353617 11.693472 4.130882 26 C 3.742612 7.898486 9.660831 4.826412 6.834233 27 C 2.833886 6.489099 8.544275 4.828019 5.596193 28 C 4.876887 8.748260 10.576648 3.505720 7.929543 29 C 4.217170 7.494976 9.563762 3.506777 6.886705 30 C 5.069898 8.570771 10.535056 2.591270 7.955510 31 C 6.469612 9.701311 11.670281 1.157428 9.276415 32 H 3.324954 4.972411 6.095371 10.932457 2.140340 33 H 2.942993 2.741412 4.157403 9.412116 2.159262 34 H 4.036610 3.306757 3.916435 11.069125 2.190084 35 H 2.797779 5.294351 7.174479 9.316030 2.829231 36 H 4.062768 5.511802 6.988099 11.061841 2.770417 37 H 3.260716 6.392102 7.985266 10.147179 3.500217 38 H 3.783960 1.940628 4.073977 9.691593 1.941836 39 H 5.282368 3.550590 4.970853 11.523347 2.715781 40 H 7.563376 6.043110 5.768047 15.035098 4.718910 41 H 7.580675 5.294279 5.856876 13.992290 4.713363 42 H 6.379735 3.225871 2.149358 12.819315 4.014986 43 H 3.352576 7.361455 8.691607 7.730174 5.837376 44 H 7.104000 2.100444 2.149676 11.862809 4.965932 45 H 4.101928 8.321537 9.928310 5.627722 7.128809 46 H 2.453408 5.730365 7.871932 5.646261 4.809155 47 H 5.841964 9.704110 11.456561 3.487292 8.910259 48 H 4.845876 7.616553 9.747257 3.488951 7.208563 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077198 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825873 4.481561 17 C 3.570613 3.639054 1.393805 3.635759 4.923977 18 C 3.676831 4.440469 5.910913 4.280966 2.220089 19 C 4.429688 4.394153 2.446938 4.845315 5.816619 20 C 4.740553 4.799803 2.435483 4.689439 6.171572 21 C 4.906258 2.534603 3.628653 6.128210 5.434296 22 C 3.915983 4.587312 6.197999 4.752699 2.437069 23 C 5.062494 5.077512 2.789383 5.183539 6.521020 24 C 4.943356 5.555344 7.045892 5.336038 3.586066 25 C 5.647309 3.482068 4.227181 6.576378 6.158368 26 C 6.168684 6.700493 8.340289 6.599751 4.727589 27 C 5.221021 5.785575 7.051753 5.389585 4.120841 28 C 7.358859 7.821061 9.440778 7.676083 5.973972 29 C 6.581539 7.050266 8.319501 6.659493 5.504702 30 C 7.539536 7.976936 9.435061 7.705175 6.302077 31 C 8.918548 9.301022 10.737488 9.016327 7.717571 32 H 1.092618 2.820459 2.629914 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148503 2.583264 34 H 2.761979 1.088466 2.830899 4.234243 3.117336 35 H 2.165059 4.180547 3.548285 1.089608 2.745075 36 H 2.173335 4.243958 2.709039 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717123 38 H 3.225623 2.420312 2.734868 3.778453 3.760832 39 H 3.764696 3.876368 2.128195 3.649037 4.958606 40 H 5.137196 5.075628 3.422139 5.619746 6.451416 41 H 5.626340 5.709204 3.420811 5.397536 7.033211 42 H 5.096083 2.872843 3.941528 6.406557 5.613167 43 H 4.950038 5.467481 7.200231 5.791713 3.496165 44 H 6.496048 4.465614 5.023397 7.292469 6.999136 45 H 6.352837 6.887167 8.609813 6.897984 4.855223 46 H 4.568583 5.174247 6.202507 4.638928 3.713054 47 H 8.297400 8.728790 10.425964 8.646575 6.869732 48 H 7.043976 7.472112 8.564478 6.993515 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633056 6.826975 0.000000 19 C 1.381734 2.781346 7.990098 0.000000 20 C 2.750478 1.389601 8.157708 2.421299 0.000000 21 C 3.758089 4.310719 6.812284 4.515551 4.990897 22 C 6.652826 7.302866 1.365150 8.000022 8.562577 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907544 7.806805 1.474515 9.258147 9.173348 25 C 4.882519 4.336148 7.258628 5.549847 5.060490 26 C 9.118971 9.163341 2.508882 10.482211 10.525474 27 C 8.100478 7.582963 2.482649 9.404671 8.955328 28 C 10.311678 10.155813 3.777637 11.668601 11.532148 29 C 9.419424 8.749932 3.760813 10.707155 10.112909 30 C 10.450092 9.974536 4.269020 11.774553 11.348913 31 C 11.799217 11.195622 5.702844 13.109794 12.561108 32 H 2.730338 3.847394 4.308751 3.954215 4.807949 33 H 4.129571 4.489627 3.619941 5.458294 5.741314 34 H 2.886437 4.124120 4.769260 4.158716 5.113074 35 H 4.558241 3.852413 4.094877 5.580395 5.004152 36 H 3.371900 3.011340 5.346890 4.154568 3.853850 37 H 4.539831 4.635412 4.297727 5.500931 5.579135 38 H 4.019239 2.902833 4.940678 5.075032 4.221752 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634769 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696384 4.807729 7.076365 4.381824 5.368641 43 H 7.572332 8.342222 2.208861 8.907801 9.588275 44 H 5.767007 4.884366 7.970777 6.329750 5.514294 45 H 9.243732 9.554890 2.738302 10.607393 10.889569 46 H 7.335656 6.621380 2.669118 8.596800 7.983873 47 H 11.243932 11.186324 4.651800 12.608710 12.560765 48 H 9.755737 8.829144 4.627757 10.990560 10.160944 21 22 23 24 25 21 C 0.000000 22 C 6.877793 0.000000 23 C 5.057569 8.841448 0.000000 24 C 7.794928 2.536577 9.798864 0.000000 25 C 2.090439 7.684996 5.602180 7.940322 0.000000 26 C 8.857002 3.024695 11.097468 1.399334 9.079442 27 C 7.922821 3.767704 9.755929 1.398602 7.708880 28 C 9.882699 4.405924 12.201028 2.419729 9.891840 29 C 9.052083 4.948738 10.989669 2.419707 8.645797 30 C 9.974012 5.208874 12.155769 2.794667 9.697384 31 C 11.198648 6.619077 13.430800 4.228509 10.770574 32 H 4.946479 4.216074 4.823763 5.691126 6.037481 33 H 3.196436 3.838678 6.118601 4.634738 3.873736 34 H 2.646112 4.602979 5.098843 6.028106 4.138329 35 H 6.405437 4.860635 5.737954 4.898929 6.527630 36 H 6.158871 5.777564 4.330562 6.398323 6.582419 37 H 7.007861 4.626079 5.936661 5.362736 7.594300 38 H 3.697735 5.684356 5.121584 5.621476 3.161267 39 H 4.699164 7.294519 3.367809 7.439052 4.285028 40 H 5.021394 8.493835 2.159851 9.967288 6.293857 41 H 5.777365 9.439229 2.140006 9.853113 5.529357 42 H 1.080589 6.935172 5.160609 8.175284 3.149344 43 H 7.616468 1.079278 9.812368 2.940953 8.493889 44 H 3.134861 8.510272 6.188790 8.512295 1.080665 45 H 9.031884 2.728239 11.339630 2.159879 9.482244 46 H 7.297653 4.030392 8.850708 2.142379 6.971144 47 H 10.747647 5.066261 13.191204 3.402144 10.819007 48 H 9.357780 5.889133 11.141966 3.402305 8.718924 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140785 8.073322 7.518211 8.387592 33 H 5.729847 4.912591 6.821076 6.148343 7.004260 34 H 7.064842 6.465842 8.276921 7.770532 8.591714 35 H 6.222857 4.700776 7.164999 5.885084 7.023191 36 H 7.680221 6.374583 8.740134 7.612991 8.713971 37 H 6.504147 5.571689 7.605254 6.821218 7.746627 38 H 6.953992 5.251478 7.800880 6.323432 7.529341 39 H 8.825435 7.036143 9.710172 8.110573 9.395173 40 H 11.131887 10.222911 12.367277 11.552755 12.563523 41 H 11.230167 9.506854 12.165146 10.587594 11.875881 42 H 9.166794 8.467200 10.273039 9.652165 10.496969 43 H 2.914288 4.308195 4.247705 5.307127 5.285072 44 H 9.651569 8.130403 10.352796 8.945528 10.031710 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323009 3.266364 0.000000 34 H 9.955394 2.609243 1.777474 0.000000 35 H 8.269976 3.056907 4.252494 4.737690 0.000000 36 H 9.998125 2.499119 4.718426 4.534228 1.773728 37 H 9.061823 2.475840 4.855539 4.874940 1.772307 38 H 8.696756 4.038326 2.602121 3.469906 3.476139 39 H 10.547031 4.309727 4.531629 4.586278 3.548048 40 H 13.925682 4.478114 6.132917 4.635864 6.449555 41 H 13.025605 5.787432 6.596934 6.114250 5.568011 42 H 11.768158 4.909017 3.577173 2.545421 6.839467 43 H 6.624424 5.149970 4.681325 5.387643 5.914986 44 H 11.007196 6.968970 4.770272 5.190432 7.125858 45 H 4.580119 6.836555 5.939407 7.089127 6.680783 46 H 4.595369 5.573777 4.417106 5.955112 3.853235 47 H 2.673004 8.950169 7.712418 9.118754 8.180589 48 H 2.673249 8.046662 6.631789 8.289459 6.106326 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979965 4.813309 0.000000 39 H 3.160101 4.704807 2.417812 0.000000 40 H 4.958599 6.145965 6.051969 4.946065 0.000000 41 H 4.520979 6.285804 4.772439 2.497970 4.292602 42 H 6.427930 7.183847 4.527289 5.369727 4.667931 43 H 6.811896 5.585113 6.679995 8.355057 9.333325 44 H 7.265419 8.341871 3.684971 4.668815 7.108453 45 H 7.984095 6.705824 7.484103 9.328882 11.167666 46 H 5.551009 4.970122 4.332490 6.017777 9.468310 47 H 9.722218 8.513524 8.833329 10.767393 13.269057 48 H 7.862515 7.240390 6.401270 8.083097 11.894686 41 42 43 44 45 41 H 0.000000 42 H 6.243840 0.000000 43 H 10.483845 7.600758 0.000000 44 H 5.794012 4.164927 9.321560 0.000000 45 H 11.664745 9.218097 2.254610 10.136943 0.000000 46 H 8.489366 7.909338 4.778116 7.366495 4.288357 47 H 13.215248 11.089547 4.697720 11.287707 2.452660 48 H 10.532394 10.049494 6.327485 8.897883 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747186 0.0627368 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4855946198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3700 2956. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1640 1445. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000477 -0.000002742 -0.000001943 2 9 0.000000385 -0.000002016 -0.000000393 3 9 -0.000000188 0.000001191 0.000000337 4 8 -0.000000240 0.000001302 0.000000527 5 7 0.000000211 -0.000000983 0.000002642 6 7 -0.000000151 -0.000000275 -0.000001135 7 7 -0.000000239 0.000000309 0.000003432 8 7 0.000000080 -0.000000870 0.000004640 9 7 -0.000000486 0.000002050 -0.000000511 10 6 0.000000089 0.000000083 0.000000205 11 6 0.000000231 -0.000000349 -0.000001288 12 6 0.000000163 -0.000001103 0.000001265 13 6 -0.000000028 0.000000400 0.000000138 14 6 -0.000000077 0.000000935 -0.000002429 15 6 0.000000404 -0.000000874 -0.000001674 16 6 0.000000168 -0.000000728 0.000000173 17 6 -0.000000488 0.000001723 0.000000335 18 6 0.000000259 -0.000001034 -0.000001590 19 6 -0.000000016 -0.000000456 -0.000000052 20 6 -0.000000322 0.000002024 0.000000596 21 6 0.000000141 -0.000001515 0.000003489 22 6 0.000000562 -0.000002449 -0.000001802 23 6 -0.000000226 0.000000942 0.000000168 24 6 0.000000080 -0.000000395 -0.000001333 25 6 -0.000000370 0.000000360 0.000004730 26 6 0.000000318 -0.000001170 -0.000001576 27 6 -0.000000153 0.000001044 -0.000000848 28 6 0.000000155 -0.000000593 -0.000001283 29 6 -0.000000493 0.000001671 -0.000000657 30 6 -0.000000259 0.000000842 -0.000000829 31 6 0.000000120 0.000001666 -0.000000893 32 1 0.000000252 -0.000001154 -0.000001762 33 1 0.000000155 -0.000001270 0.000001245 34 1 0.000000358 -0.000002148 0.000000895 35 1 -0.000000249 0.000001784 -0.000002150 36 1 -0.000000191 0.000001357 -0.000002440 37 1 0.000000014 0.000000616 -0.000003560 38 1 -0.000000344 0.000001380 0.000001590 39 1 -0.000000502 0.000002554 0.000000731 40 1 0.000000255 -0.000001298 -0.000000212 41 1 -0.000000590 0.000003065 0.000000826 42 1 0.000000348 -0.000002635 0.000003314 43 1 0.000000735 -0.000003306 -0.000001936 44 1 -0.000000401 0.000001059 0.000005452 45 1 0.000000501 -0.000002275 -0.000001996 46 1 -0.000000252 0.000001629 -0.000000544 47 1 0.000000293 -0.000001144 -0.000001657 48 1 -0.000000491 0.000002795 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005452 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000068 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -2.59D-11 DEPred=-3.16D-11 R= 8.20D-01 Trust test= 8.20D-01 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.02324345D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45019 0.54981 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 0.00000 -0.00000 2.74460 R9 2.53261 0.00000 -0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 -0.00000 0.00000 2.63006 R25 2.63391 0.00000 -0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 -0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 -0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 0.00000 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1.92813 A55 2.14383 -0.00000 0.00000 -0.00000 -0.00000 2.14383 A56 2.21121 -0.00000 -0.00000 0.00000 -0.00000 2.21121 A57 1.92338 -0.00000 -0.00000 0.00000 -0.00000 1.92338 A58 2.11000 0.00000 0.00000 -0.00000 0.00000 2.11000 A59 2.24979 0.00000 -0.00000 0.00000 -0.00000 2.24979 A60 2.06847 -0.00000 -0.00000 0.00000 -0.00000 2.06847 A61 2.08345 -0.00000 0.00000 -0.00000 0.00000 2.08345 A62 2.13127 0.00000 0.00000 -0.00000 0.00000 2.13127 A63 2.12227 -0.00000 -0.00000 0.00000 -0.00000 2.12227 A64 2.08630 -0.00000 -0.00000 0.00000 0.00000 2.08630 A65 2.07461 0.00000 0.00000 -0.00000 0.00000 2.07461 A66 1.99955 0.00000 -0.00000 0.00000 0.00000 1.99955 A67 2.12559 -0.00000 -0.00000 0.00000 -0.00000 2.12559 A68 2.15804 0.00000 0.00000 -0.00000 0.00000 2.15804 A69 2.10863 0.00000 -0.00000 0.00000 -0.00000 2.10863 A70 2.10041 -0.00000 -0.00000 0.00000 -0.00000 2.10041 A71 2.07412 -0.00000 0.00000 -0.00000 0.00000 2.07412 A72 2.10834 0.00000 -0.00000 0.00000 -0.00000 2.10834 A73 2.07450 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0.00449 D25 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D26 0.00675 0.00000 -0.00000 0.00000 0.00000 0.00675 D27 -3.14058 0.00000 -0.00000 0.00000 0.00000 -3.14058 D28 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D29 3.13782 -0.00000 -0.00000 0.00000 0.00000 3.13782 D30 -0.91078 0.00000 0.00000 -0.00000 -0.00000 -0.91078 D31 1.25731 -0.00000 0.00000 -0.00000 -0.00000 1.25731 D32 -2.97767 0.00000 0.00000 -0.00000 -0.00000 -2.97767 D33 -2.98016 0.00000 0.00000 -0.00000 -0.00000 -2.98016 D34 -0.81207 -0.00000 0.00000 -0.00000 -0.00000 -0.81207 D35 1.23613 0.00000 0.00000 -0.00000 -0.00000 1.23613 D36 1.18264 -0.00000 0.00000 -0.00000 -0.00000 1.18263 D37 -2.93246 -0.00000 0.00000 -0.00000 -0.00000 -2.93246 D38 -0.88426 0.00000 0.00000 -0.00000 -0.00000 -0.88426 D39 1.16944 -0.00000 -0.00000 0.00000 -0.00000 1.16944 D40 -0.91659 0.00000 -0.00000 0.00000 -0.00000 -0.91659 D41 -3.01852 -0.00000 -0.00000 0.00000 -0.00000 -3.01852 D42 -3.06352 -0.00000 -0.00000 0.00000 -0.00000 -3.06352 D43 1.13364 0.00000 -0.00000 0.00000 -0.00000 1.13364 D44 -0.96829 -0.00000 -0.00000 0.00000 -0.00000 -0.96829 D45 -0.95310 -0.00000 -0.00000 0.00000 -0.00000 -0.95310 D46 -3.03913 0.00000 -0.00000 0.00000 -0.00000 -3.03913 D47 1.14213 -0.00000 -0.00000 0.00000 -0.00000 1.14213 D48 -3.09324 0.00000 0.00000 0.00000 0.00000 -3.09324 D49 0.05333 0.00000 0.00000 0.00000 0.00000 0.05333 D50 1.13171 0.00000 0.00000 -0.00000 0.00000 1.13171 D51 -2.00490 0.00000 0.00000 -0.00000 0.00000 -2.00490 D52 -0.98601 -0.00000 0.00000 -0.00000 0.00000 -0.98601 D53 2.16056 -0.00000 0.00000 -0.00000 0.00000 2.16056 D54 1.12515 0.00000 0.00000 -0.00000 -0.00000 1.12515 D55 -0.97777 0.00000 0.00000 -0.00000 -0.00000 -0.97777 D56 -3.06705 0.00000 0.00000 -0.00000 -0.00000 -3.06705 D57 -1.07359 -0.00000 0.00000 -0.00000 -0.00000 -1.07359 D58 3.10669 -0.00000 0.00000 -0.00000 -0.00000 3.10669 D59 1.01741 -0.00000 0.00000 -0.00000 -0.00000 1.01741 D60 -3.11878 0.00000 0.00000 -0.00000 -0.00000 -3.11878 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-0.00000 3.14100 D98 -0.00211 -0.00000 0.00000 -0.00000 0.00000 -0.00211 D99 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D100 3.13832 -0.00000 -0.00000 0.00000 0.00000 3.13832 D101 -3.13575 -0.00000 0.00000 0.00000 0.00000 -3.13575 D102 0.01327 0.00000 0.00000 0.00000 0.00000 0.01327 D103 0.00514 -0.00000 0.00000 -0.00000 0.00000 0.00514 D104 -3.12903 0.00000 0.00000 -0.00000 0.00000 -3.12903 D105 3.13683 -0.00000 -0.00000 -0.00000 -0.00000 3.13683 D106 -0.00300 0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00407 -0.00000 -0.00000 0.00000 -0.00000 -0.00407 D108 3.13929 0.00000 -0.00000 0.00000 -0.00000 3.13929 D109 -0.00279 0.00000 -0.00000 0.00000 -0.00000 -0.00279 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13150 0.00000 -0.00000 0.00000 -0.00000 3.13149 D112 -0.00647 -0.00000 -0.00000 0.00000 -0.00000 -0.00647 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.345248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743846 2.565070 2 9 0 -3.543915 -1.092365 1.743321 3 9 0 -7.012267 -1.094046 -1.394637 4 8 0 -0.864935 0.257806 -1.278715 5 7 0 -2.114324 2.041054 0.697246 6 7 0 1.541050 -1.028294 0.241967 7 7 0 -1.823927 2.732767 -0.429250 8 7 0 -3.466191 3.759440 0.714440 9 7 0 8.629791 0.991846 -1.645793 10 6 0 -1.554003 -0.222513 -0.148059 11 6 0 -0.891258 -1.574436 0.258638 12 6 0 -1.417097 0.803483 1.000059 13 6 0 -3.033842 -0.459033 -0.479761 14 6 0 -0.807073 -2.534113 -0.932188 15 6 0 0.474435 -1.400008 0.874076 16 6 0 -3.958614 -0.880197 0.471255 17 6 0 -3.520151 -0.263914 -1.771320 18 6 0 2.646797 -0.984822 1.067099 19 6 0 -5.295201 -1.101231 0.199462 20 6 0 -4.854835 -0.472624 -2.096974 21 6 0 -3.095960 2.667847 1.360311 22 6 0 2.403128 -1.339584 2.362631 23 6 0 -5.719291 -0.887643 -1.100500 24 6 0 3.942750 -0.568977 0.499850 25 6 0 -2.662278 3.750472 -0.374560 26 6 0 5.123748 -0.629197 1.248016 27 6 0 4.000741 -0.101137 -0.816908 28 6 0 6.329860 -0.228399 0.701843 29 6 0 5.202448 0.301302 -1.373851 30 6 0 6.374293 0.240261 -0.615004 31 6 0 7.622232 0.655993 -1.185722 32 1 0 -1.536914 -2.014341 1.022462 33 1 0 -0.359591 1.030083 1.142986 34 1 0 -1.830290 0.414714 1.928977 35 1 0 -0.148696 -2.126465 -1.698744 36 1 0 -1.794599 -2.698543 -1.367321 37 1 0 -0.410379 -3.498522 -0.607848 38 1 0 -1.055010 1.212089 -1.357873 39 1 0 -2.820812 0.053000 -2.534427 40 1 0 -5.976135 -1.427333 0.975004 41 1 0 -5.224469 -0.319212 -3.103414 42 1 0 -3.498439 2.302328 2.294162 43 1 0 3.089275 -1.380424 3.194722 44 1 0 -2.688770 4.508201 -1.144613 45 1 0 5.108297 -0.998757 2.266730 46 1 0 3.087342 -0.056629 -1.396348 47 1 0 7.239453 -0.279427 1.288834 48 1 0 5.237923 0.664167 -2.394552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417495 0.000000 3 F 8.735701 4.677205 0.000000 4 O 4.623916 4.258239 6.295287 0.000000 5 N 5.099328 3.599489 6.180184 2.940301 0.000000 6 N 2.557119 5.302362 8.708733 3.123345 4.794782 7 N 5.968018 4.723352 6.518846 2.786878 1.353436 8 N 7.173878 4.960308 6.370180 4.795899 2.186479 9 N 9.346067 12.807387 15.782523 9.530130 11.046569 10 C 3.869307 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077867 6.358525 2.391915 3.841879 12 C 3.690904 2.944492 6.375039 2.407375 1.452379 13 C 5.021833 2.367145 4.131357 2.419988 2.912266 14 C 3.907867 4.089901 6.386868 2.813936 5.029524 15 C 1.747038 4.122786 7.828881 3.029318 4.309739 16 C 5.222607 1.354674 3.584979 3.732063 3.462107 17 C 6.261442 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228463 9.968430 4.402184 5.653405 19 C 6.520807 2.334647 2.342973 4.864077 4.498857 20 C 7.398285 4.104931 2.352436 4.137920 4.651520 21 C 5.973705 3.806120 6.089256 4.213102 1.340199 22 C 1.716439 5.984312 10.140366 5.146969 5.882992 23 C 7.482402 3.586292 1.341979 4.990850 4.980456 24 C 3.982000 7.607254 11.130013 5.192369 6.598437 25 C 7.103112 5.358710 6.590320 4.030714 2.090724 26 C 4.704289 8.694149 12.429101 6.560142 7.734551 27 C 4.972034 8.028645 11.072759 4.900705 6.653996 28 C 6.077263 9.966070 13.533548 7.478240 8.743837 29 C 6.288564 9.389246 12.294173 6.068284 7.800726 30 C 6.761106 10.281461 13.475466 7.269610 8.776188 31 C 8.190989 11.675568 14.740246 8.497011 10.013215 32 H 2.769560 2.323302 6.055477 3.302971 4.109184 33 H 3.307902 3.873642 7.430313 2.591606 2.073604 34 H 3.421693 2.289600 6.338427 3.353478 2.059811 35 H 4.373708 4.944157 6.947445 2.524712 5.193523 36 H 4.778747 3.913567 5.458866 3.100343 5.179618 37 H 3.806117 4.597460 7.070041 3.842744 5.940842 38 H 5.232148 4.595929 6.388155 0.976243 2.456185 39 H 6.478038 4.487078 4.492565 2.333284 3.859429 40 H 6.916149 2.572587 2.607652 5.834664 5.198119 41 H 8.356038 5.187761 2.591623 4.761094 5.448749 42 H 5.871222 3.439394 6.122873 4.886805 2.129362 43 H 2.452216 6.796231 11.098891 6.191220 6.709795 44 H 8.040923 6.359070 7.080982 4.627118 3.131972 45 H 4.434233 8.668535 12.661863 7.058940 7.991870 46 H 4.900542 7.409713 10.152751 3.966510 5.986714 47 H 6.776526 10.823514 14.525018 8.518335 9.655452 48 H 7.110699 9.865500 12.416051 6.217322 8.093860 6 7 8 9 10 6 N 0.000000 7 N 5.091087 0.000000 8 N 6.943925 2.249248 0.000000 9 N 7.608867 10.667286 12.631036 0.000000 10 C 3.221918 2.980873 4.500702 10.364726 0.000000 11 C 2.492924 4.460387 5.940393 10.043059 1.559592 12 C 3.561003 2.435276 3.608054 10.391149 1.545828 13 C 4.666324 3.413800 4.405514 11.811224 1.534891 14 C 3.026518 5.387667 7.027881 10.099308 2.552696 15 C 1.294373 4.905196 6.494145 8.864567 2.558479 16 C 5.506434 4.292005 4.672029 12.901720 2.568707 17 C 5.500305 3.695731 4.729619 12.215310 2.549987 18 C 1.380366 6.003906 7.746032 6.860264 4.438968 19 C 6.836772 5.210044 5.218870 14.201807 3.858688 20 C 6.832771 4.716168 5.267139 13.571418 3.841396 21 C 6.034402 2.196545 1.321286 12.220428 3.606520 22 C 2.310260 6.499741 7.947672 7.763656 4.817707 23 C 7.384751 5.360206 5.474107 14.481919 4.324253 24 C 2.458788 6.709642 8.583336 5.385936 5.545639 25 C 6.394112 1.319677 1.353617 11.693454 4.130882 26 C 3.742611 7.898494 9.660843 4.826412 6.834235 27 C 2.833887 6.489071 8.544248 4.828019 5.596184 28 C 4.876886 8.748263 10.576655 3.505721 7.929544 29 C 4.217171 7.494947 9.563733 3.506777 6.886696 30 C 5.069898 8.570758 10.535045 2.591270 7.955506 31 C 6.469613 9.701296 11.670267 1.157428 9.276411 32 H 3.324955 4.972411 6.095370 10.932458 2.140340 33 H 2.942989 2.741411 4.157404 9.412107 2.159262 34 H 4.036608 3.306757 3.916436 11.069117 2.190084 35 H 2.797781 5.294351 7.174477 9.316034 2.829231 36 H 4.062769 5.511803 6.988097 11.061846 2.770417 37 H 3.260719 6.392103 7.985265 10.147187 3.500217 38 H 3.783957 1.940628 4.073976 9.691583 1.941837 39 H 5.282366 3.550592 4.970850 11.523342 2.715781 40 H 7.563375 6.043111 5.768044 15.035095 4.718910 41 H 7.580673 5.294281 5.856872 13.992285 4.713363 42 H 6.379733 3.225871 2.149358 12.819305 4.014984 43 H 3.352576 7.361458 8.691613 7.730173 5.837377 44 H 7.103995 2.100444 2.149675 11.862789 4.965931 45 H 4.101926 8.321556 9.928338 5.627722 7.128815 46 H 2.453411 5.730320 7.871887 5.646261 4.809140 47 H 5.841963 9.704121 11.456579 3.487292 8.910262 48 H 4.845877 7.616511 9.747213 3.488951 7.208550 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077198 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825873 4.481561 17 C 3.570613 3.639054 1.393805 3.635758 4.923977 18 C 3.676831 4.440468 5.910913 4.280966 2.220089 19 C 4.429688 4.394153 2.446938 4.845315 5.816620 20 C 4.740553 4.799803 2.435483 4.689439 6.171572 21 C 4.906257 2.534604 3.628650 6.128208 5.434297 22 C 3.915983 4.587315 6.198001 4.752697 2.437069 23 C 5.062494 5.077512 2.789383 5.183539 6.521020 24 C 4.943356 5.555341 7.045890 5.336039 3.586066 25 C 5.647308 3.482068 4.227180 6.576377 6.158368 26 C 6.168682 6.700500 8.340290 6.599745 4.727589 27 C 5.221022 5.785557 7.051746 5.389596 4.120841 28 C 7.358858 7.821064 9.440778 7.676079 5.973972 29 C 6.581540 7.050249 8.319494 6.659504 5.504702 30 C 7.539536 7.976929 9.435057 7.705178 6.302076 31 C 8.918548 9.301013 10.737484 9.016332 7.717572 32 H 1.092618 2.820459 2.629915 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148503 2.583264 34 H 2.761979 1.088466 2.830899 4.234243 3.117336 35 H 2.165059 4.180547 3.548284 1.089608 2.745074 36 H 2.173335 4.243958 2.709039 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778453 3.760831 39 H 3.764696 3.876368 2.128195 3.649036 4.958606 40 H 5.137197 5.075628 3.422139 5.619746 6.451417 41 H 5.626339 5.709204 3.420811 5.397536 7.033210 42 H 5.096082 2.872843 3.941524 6.406555 5.613168 43 H 4.950038 5.467484 7.200233 5.791711 3.496165 44 H 6.496048 4.465614 5.023397 7.292468 6.999136 45 H 6.352834 6.887183 8.609817 6.897971 4.855221 46 H 4.568586 5.174217 6.202496 4.638948 3.713055 47 H 8.297398 8.728799 10.425967 8.646568 6.869731 48 H 7.043978 7.472087 8.564468 6.993532 6.134784 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633056 6.826975 0.000000 19 C 1.381734 2.781346 7.990098 0.000000 20 C 2.750478 1.389601 8.157707 2.421299 0.000000 21 C 3.758086 4.310716 6.812284 4.515548 4.990894 22 C 6.652827 7.302867 1.365150 8.000024 8.562578 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907543 7.806803 1.474515 9.258146 9.173346 25 C 4.882518 4.336148 7.258626 5.549847 5.060490 26 C 9.118973 9.163341 2.508882 10.482212 10.525473 27 C 8.100472 7.582956 2.482649 9.404665 8.955323 28 C 10.311679 10.155812 3.777637 11.668601 11.532147 29 C 9.419417 8.749925 3.760812 10.707149 10.112903 30 C 10.450089 9.974532 4.269019 11.774550 11.348910 31 C 11.799214 11.195618 5.702844 13.109791 12.561105 32 H 2.730338 3.847394 4.308751 3.954215 4.807949 33 H 4.129571 4.489627 3.619940 5.458294 5.741314 34 H 2.886437 4.124120 4.769259 4.158716 5.113074 35 H 4.558241 3.852412 4.094877 5.580395 5.004151 36 H 3.371900 3.011340 5.346891 4.154568 3.853849 37 H 4.539831 4.635412 4.297727 5.500931 5.579135 38 H 4.019240 2.902834 4.940676 5.075033 4.221753 39 H 3.346577 1.082517 6.628937 3.863807 2.145902 40 H 2.150235 3.863638 8.634769 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696379 4.807724 7.076366 4.381818 5.368635 43 H 7.572334 8.342223 2.208861 8.907804 9.588276 44 H 5.767007 4.884367 7.970775 6.329751 5.514295 45 H 9.243737 9.554892 2.738301 10.607397 10.889570 46 H 7.335646 6.621370 2.669118 8.596792 7.983865 47 H 11.243935 11.186325 4.651800 12.608713 12.560765 48 H 9.755727 8.829135 4.627757 10.990552 10.160936 21 22 23 24 25 21 C 0.000000 22 C 6.877799 0.000000 23 C 5.057565 8.841449 0.000000 24 C 7.794925 2.536577 9.798862 0.000000 25 C 2.090439 7.685000 5.602180 7.940316 0.000000 26 C 8.857014 3.024696 11.097469 1.399334 9.079452 27 C 7.922797 3.767703 9.755923 1.398602 7.708851 28 C 9.882707 4.405924 12.201028 2.419729 9.891845 29 C 9.052058 4.948737 10.989663 2.419707 8.645766 30 C 9.974002 5.208874 12.155766 2.794667 9.697371 31 C 11.198637 6.619077 13.430797 4.228509 10.770558 32 H 4.946478 4.216075 4.823764 5.691126 6.037481 33 H 3.196438 3.838681 6.118601 4.634734 3.873736 34 H 2.646112 4.602982 5.098843 6.028104 4.138329 35 H 6.405436 4.860633 5.737953 4.898930 6.527629 36 H 6.158868 5.777563 4.330561 6.398324 6.582419 37 H 7.007860 4.626076 5.936661 5.362738 7.594299 38 H 3.697733 5.684357 5.121585 5.621471 3.161266 39 H 4.699161 7.294520 3.367809 7.439050 4.285027 40 H 5.021391 8.493837 2.159851 9.967287 6.293857 41 H 5.777362 9.439229 2.140006 9.853111 5.529357 42 H 1.080589 6.935179 5.160603 8.175282 3.149344 43 H 7.616475 1.079278 9.812370 2.940953 8.493893 44 H 3.134861 8.510275 6.188791 8.512288 1.080665 45 H 9.031911 2.728241 11.339632 2.159879 9.482269 46 H 7.297613 4.030390 8.850700 2.142379 6.971097 47 H 10.747664 5.066262 13.191205 3.402144 10.819022 48 H 9.357742 5.889132 11.141958 3.402305 8.718877 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806902 6.140786 8.073321 7.518212 8.387593 33 H 5.729856 4.912570 6.821081 6.148323 7.004252 34 H 7.064849 6.465826 8.276925 7.770517 8.591708 35 H 6.222850 4.700789 7.164995 5.885095 7.023195 36 H 7.680215 6.374593 8.740131 7.613001 8.713974 37 H 6.504138 5.571706 7.605249 6.821235 7.746633 38 H 6.953995 5.251460 7.800881 6.323414 7.529332 39 H 8.825435 7.036136 9.710171 8.110566 9.395169 40 H 11.131889 10.222906 12.367278 11.552749 12.563521 41 H 11.230166 9.506849 12.165144 10.587588 11.875878 42 H 9.166808 8.467178 10.273048 9.652143 10.496961 43 H 2.914290 4.308192 4.247705 5.307124 5.285071 44 H 9.651579 8.130372 10.352800 8.945494 10.031695 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323000 3.266363 0.000000 34 H 9.955387 2.609243 1.777474 0.000000 35 H 8.269980 3.056907 4.252494 4.737690 0.000000 36 H 9.998129 2.499119 4.718426 4.534228 1.773728 37 H 9.061830 2.475840 4.855539 4.874940 1.772307 38 H 8.696747 4.038326 2.602121 3.469906 3.476139 39 H 10.547026 4.309727 4.531629 4.586278 3.548047 40 H 13.925680 4.478115 6.132917 4.635864 6.449555 41 H 13.025601 5.787432 6.596934 6.114250 5.568010 42 H 11.768149 4.909015 3.577175 2.545421 6.839465 43 H 6.624423 5.149970 4.681329 5.387648 5.914985 44 H 11.007178 6.968970 4.770272 5.190432 7.125857 45 H 4.580119 6.836552 5.939427 7.089144 6.680770 46 H 4.595369 5.573779 4.417070 5.955086 3.853259 47 H 2.673005 8.950168 7.712429 9.118763 8.180581 48 H 2.673250 8.046664 6.631760 8.289437 6.106344 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979965 4.813309 0.000000 39 H 3.160101 4.704806 2.417813 0.000000 40 H 4.958599 6.145965 6.051970 4.946065 0.000000 41 H 4.520978 6.285804 4.772440 2.497970 4.292602 42 H 6.427927 7.183845 4.527287 5.369723 4.667925 43 H 6.811894 5.585110 6.679996 8.355057 9.333327 44 H 7.265418 8.341870 3.684970 4.668815 7.108454 45 H 7.984083 6.705804 7.484113 9.328884 11.167670 46 H 5.551027 4.970152 4.332460 6.017767 9.468303 47 H 9.722211 8.513513 8.833334 10.767393 13.269059 48 H 7.862531 7.240415 6.401245 8.083087 11.894679 41 42 43 44 45 41 H 0.000000 42 H 6.243835 0.000000 43 H 10.483846 7.600766 0.000000 44 H 5.794013 4.164927 9.321563 0.000000 45 H 11.664745 9.218125 2.254615 10.136967 0.000000 46 H 8.489360 7.909302 4.778113 7.366445 4.288357 47 H 13.215248 11.089566 4.697721 11.287721 2.452661 48 H 10.532387 10.049460 6.327482 8.897832 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747185 0.0627369 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4857791840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2801 2618. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1626 725. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 -0.000002679 -0.000001821 2 9 0.000000395 -0.000002037 -0.000000356 3 9 -0.000000255 0.000001175 0.000000302 4 8 -0.000000231 0.000001316 0.000000551 5 7 0.000000095 -0.000000765 0.000002569 6 7 0.000000130 -0.000000151 -0.000001328 7 7 -0.000000262 0.000000368 0.000003447 8 7 -0.000000064 -0.000000888 0.000004828 9 7 -0.000000298 0.000002084 -0.000000592 10 6 -0.000000074 0.000000055 0.000000146 11 6 0.000000036 -0.000000333 -0.000001448 12 6 0.000000150 -0.000001144 0.000001270 13 6 -0.000000123 0.000000341 0.000000255 14 6 -0.000000098 0.000000917 -0.000002447 15 6 0.000000254 -0.000000985 -0.000001540 16 6 0.000000168 -0.000000650 -0.000000177 17 6 -0.000000311 0.000001727 0.000000573 18 6 0.000000270 -0.000001061 -0.000001374 19 6 0.000000105 -0.000000457 -0.000000027 20 6 -0.000000379 0.000002036 0.000000531 21 6 0.000000166 -0.000001681 0.000003631 22 6 0.000000515 -0.000002467 -0.000001881 23 6 -0.000000175 0.000000915 0.000000353 24 6 0.000000106 -0.000000397 -0.000001273 25 6 -0.000000101 0.000000206 0.000004527 26 6 0.000000270 -0.000001071 -0.000001584 27 6 -0.000000127 0.000000956 -0.000000851 28 6 0.000000143 -0.000000426 -0.000001453 29 6 -0.000000205 0.000001577 -0.000000616 30 6 -0.000000073 0.000000894 -0.000000932 31 6 -0.000000467 0.000001490 -0.000000634 32 1 0.000000286 -0.000001158 -0.000001745 33 1 0.000000186 -0.000001253 0.000001260 34 1 0.000000372 -0.000002157 0.000000904 35 1 -0.000000243 0.000001792 -0.000002149 36 1 -0.000000157 0.000001366 -0.000002420 37 1 0.000000023 0.000000609 -0.000003552 38 1 -0.000000334 0.000001388 0.000001591 39 1 -0.000000516 0.000002572 0.000000703 40 1 0.000000257 -0.000001308 -0.000000239 41 1 -0.000000611 0.000003084 0.000000779 42 1 0.000000363 -0.000002597 0.000003241 43 1 0.000000668 -0.000003307 -0.000002014 44 1 -0.000000420 0.000001107 0.000005437 45 1 0.000000485 -0.000002159 -0.000001965 46 1 -0.000000264 0.000001532 -0.000000605 47 1 0.000000242 -0.000001044 -0.000001619 48 1 -0.000000497 0.000002667 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005437 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000097 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -1.36D-12 DEPred=-2.35D-11 R= 5.82D-02 Trust test= 5.82D-02 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.78579586D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36198 0.63802 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 0.00000 2.74460 R9 2.53261 0.00000 -0.00000 0.00000 0.00000 2.53261 R10 2.44601 0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 0.00000 0.00000 -0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 0.00000 2.94720 R17 2.92119 0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 -0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 -0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 -0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 0.00000 0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 0.00000 0.00000 2.03954 R40 2.64436 -0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 0.00000 -0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 -0.00000 0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 -0.00000 0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 -0.00000 -0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 0.00000 -0.00000 0.00000 0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 0.00000 1.79402 A9 1.87239 0.00000 -0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 -0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 0.00000 1.92916 A12 1.92200 -0.00000 -0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 -0.00000 0.00000 0.00000 1.92642 A15 1.94307 0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90045 A20 1.87173 0.00000 -0.00000 0.00000 0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 -0.00000 0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 -0.00000 0.00000 0.00000 1.90748 A27 2.14074 0.00000 -0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 -0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 -0.00000 0.00000 -0.00000 1.93324 A32 1.92022 0.00000 -0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 -0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 -0.00000 0.00000 0.00000 1.89636 A35 1.89018 -0.00000 0.00000 -0.00000 0.00000 1.89018 A36 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0.00000 0.00000 1.92813 A55 2.14383 0.00000 0.00000 -0.00000 -0.00000 2.14383 A56 2.21121 0.00000 0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 0.00000 0.00000 -0.00000 0.00000 1.92338 A58 2.11000 -0.00000 -0.00000 0.00000 -0.00000 2.11000 A59 2.24979 -0.00000 0.00000 0.00000 0.00000 2.24979 A60 2.06847 0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 -0.00000 -0.00000 0.00000 0.00000 2.08345 A62 2.13127 -0.00000 -0.00000 0.00000 0.00000 2.13127 A63 2.12227 -0.00000 0.00000 -0.00000 0.00000 2.12227 A64 2.08630 0.00000 -0.00000 0.00000 0.00000 2.08630 A65 2.07461 -0.00000 -0.00000 0.00000 -0.00000 2.07461 A66 1.99955 0.00000 -0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 -0.00000 -0.00000 0.00000 0.00000 2.15804 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10041 0.00000 0.00000 -0.00000 0.00000 2.10041 A71 2.07412 -0.00000 -0.00000 -0.00000 -0.00000 2.07412 A72 2.10834 -0.00000 0.00000 -0.00000 0.00000 2.10834 A73 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-0.00000 -3.13974 D115 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 -0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 -0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.781439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743845 2.565068 2 9 0 -3.543915 -1.092370 1.743319 3 9 0 -7.012268 -1.094046 -1.394638 4 8 0 -0.864936 0.257808 -1.278715 5 7 0 -2.114325 2.041053 0.697249 6 7 0 1.541050 -1.028293 0.241965 7 7 0 -1.823931 2.732766 -0.429247 8 7 0 -3.466188 3.759443 0.714451 9 7 0 8.629793 0.991841 -1.645793 10 6 0 -1.554004 -0.222513 -0.148059 11 6 0 -0.891258 -1.574436 0.258635 12 6 0 -1.417098 0.803481 1.000060 13 6 0 -3.033843 -0.459032 -0.479762 14 6 0 -0.807073 -2.534111 -0.932193 15 6 0 0.474434 -1.400008 0.874073 16 6 0 -3.958615 -0.880199 0.471253 17 6 0 -3.520152 -0.263911 -1.771321 18 6 0 2.646796 -0.984821 1.067098 19 6 0 -5.295201 -1.101233 0.199461 20 6 0 -4.854836 -0.472622 -2.096975 21 6 0 -3.095956 2.667848 1.360320 22 6 0 2.403127 -1.339583 2.362630 23 6 0 -5.719292 -0.887643 -1.100502 24 6 0 3.942750 -0.568976 0.499850 25 6 0 -2.662279 3.750473 -0.374552 26 6 0 5.123745 -0.629180 1.248022 27 6 0 4.000745 -0.101154 -0.816914 28 6 0 6.329857 -0.228383 0.701849 29 6 0 5.202452 0.301283 -1.373858 30 6 0 6.374294 0.240258 -0.615004 31 6 0 7.622233 0.655988 -1.185722 32 1 0 -1.536914 -2.014343 1.022457 33 1 0 -0.359592 1.030081 1.142988 34 1 0 -1.830291 0.414710 1.928977 35 1 0 -0.148695 -2.126461 -1.698748 36 1 0 -1.794598 -2.698540 -1.367327 37 1 0 -0.410378 -3.498520 -0.607855 38 1 0 -1.055013 1.212091 -1.357872 39 1 0 -2.820813 0.053004 -2.534427 40 1 0 -5.976135 -1.427338 0.975002 41 1 0 -5.224470 -0.319207 -3.103414 42 1 0 -3.498432 2.302329 2.294172 43 1 0 3.089273 -1.380424 3.194721 44 1 0 -2.688773 4.508203 -1.144605 45 1 0 5.108291 -0.998725 2.266742 46 1 0 3.087348 -0.056659 -1.396359 47 1 0 7.239448 -0.279398 1.288845 48 1 0 5.237931 0.664134 -2.394564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417492 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623915 4.258239 6.295287 0.000000 5 N 5.099325 3.599490 6.180184 2.940301 0.000000 6 N 2.557119 5.302361 8.708733 3.123346 4.794782 7 N 5.968015 4.723351 6.518843 2.786877 1.353436 8 N 7.173873 4.960312 6.370188 4.795901 2.186479 9 N 9.346068 12.807388 15.782524 9.530132 11.046573 10 C 3.869305 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077866 6.358525 2.391915 3.841879 12 C 3.690901 2.944492 6.375039 2.407375 1.452379 13 C 5.021832 2.367145 4.131357 2.419988 2.912266 14 C 3.907869 4.089901 6.386869 2.813936 5.029524 15 C 1.747038 4.122785 7.828881 3.029318 4.309738 16 C 5.222605 1.354674 3.584980 3.732064 3.462108 17 C 6.261441 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228462 9.968430 4.402184 5.653404 19 C 6.520805 2.334647 2.342973 4.864077 4.498858 20 C 7.398284 4.104931 2.352436 4.137920 4.651521 21 C 5.973700 3.806125 6.089264 4.213104 1.340199 22 C 1.716439 5.984310 10.140366 5.146968 5.882990 23 C 7.482401 3.586292 1.341978 4.990851 4.980456 24 C 3.982000 7.607253 11.130013 5.192370 6.598438 25 C 7.103108 5.358711 6.590321 4.030715 2.090725 26 C 4.704289 8.694147 12.429101 6.560140 7.734543 27 C 4.972034 8.028648 11.072762 4.900710 6.654008 28 C 6.077263 9.966068 13.533548 7.478239 8.743831 29 C 6.288565 9.389249 12.294176 6.068290 7.800738 30 C 6.761106 10.281461 13.475468 7.269612 8.776191 31 C 8.190989 11.675569 14.740247 8.497013 10.013219 32 H 2.769560 2.323301 6.055477 3.302971 4.109185 33 H 3.307898 3.873642 7.430313 2.591606 2.073604 34 H 3.421690 2.289600 6.338427 3.353478 2.059810 35 H 4.373709 4.944157 6.947446 2.524712 5.193523 36 H 4.778748 3.913567 5.458867 3.100342 5.179618 37 H 3.806120 4.597459 7.070041 3.842744 5.940842 38 H 5.232147 4.595929 6.388154 0.976243 2.456185 39 H 6.478037 4.487078 4.492565 2.333284 3.859429 40 H 6.916147 2.572587 2.607652 5.834665 5.198120 41 H 8.356037 5.187761 2.591623 4.761094 5.448750 42 H 5.871216 3.439402 6.122885 4.886808 2.129362 43 H 2.452216 6.796229 11.098890 6.191220 6.709792 44 H 8.040920 6.359071 7.080983 4.627118 3.131972 45 H 4.434233 8.668530 12.661862 7.058936 7.991855 46 H 4.900542 7.409718 10.152754 3.966520 5.986735 47 H 6.776526 10.823511 14.525017 8.518332 9.655441 48 H 7.110699 9.865505 12.416054 6.217330 8.093879 6 7 8 9 10 6 N 0.000000 7 N 5.091089 0.000000 8 N 6.943925 2.249248 0.000000 9 N 7.608867 10.667294 12.631039 0.000000 10 C 3.221918 2.980872 4.500705 10.364728 0.000000 11 C 2.492924 4.460387 5.940395 10.043059 1.559592 12 C 3.561003 2.435276 3.608054 10.391152 1.545828 13 C 4.666325 3.413798 4.405519 11.811226 1.534891 14 C 3.026518 5.387666 7.027884 10.099307 2.552696 15 C 1.294373 4.905196 6.494145 8.864567 2.558479 16 C 5.506434 4.292004 4.672035 12.901722 2.568707 17 C 5.500306 3.695728 4.729625 12.215312 2.549987 18 C 1.380366 6.003907 7.746030 6.860264 4.438968 19 C 6.836772 5.210042 5.218876 14.201809 3.858688 20 C 6.832771 4.716165 5.267146 13.571420 3.841396 21 C 6.034401 2.196545 1.321286 12.220430 3.606523 22 C 2.310260 6.499740 7.947668 7.763657 4.817706 23 C 7.384751 5.360203 5.474115 14.481921 4.324253 24 C 2.458788 6.709645 8.583334 5.385936 5.545640 25 C 6.394113 1.319677 1.353617 11.693460 4.130882 26 C 3.742612 7.898488 9.660831 4.826412 6.834233 27 C 2.833886 6.489086 8.544260 4.828019 5.596189 28 C 4.876887 8.748259 10.576645 3.505721 7.929542 29 C 4.217170 7.494962 9.563746 3.506777 6.886700 30 C 5.069898 8.570764 10.535046 2.591270 7.955507 31 C 6.469613 9.701303 11.670269 1.157428 9.276413 32 H 3.324954 4.972410 6.095372 10.932458 2.140340 33 H 2.942989 2.741413 4.157403 9.412110 2.159262 34 H 4.036608 3.306757 3.916436 11.069120 2.190084 35 H 2.797780 5.294350 7.174480 9.316033 2.829231 36 H 4.062769 5.511800 6.988101 11.061844 2.770417 37 H 3.260718 6.392102 7.985267 10.147185 3.500217 38 H 3.783959 1.940627 4.073977 9.691588 1.941836 39 H 5.282367 3.550589 4.970856 11.523344 2.715781 40 H 7.563375 6.043109 5.768051 15.035096 4.718910 41 H 7.580674 5.294278 5.856880 13.992288 4.713364 42 H 6.379732 3.225871 2.149358 12.819304 4.014987 43 H 3.352576 7.361457 8.691608 7.730174 5.837376 44 H 7.103997 2.100444 2.149675 11.862797 4.965932 45 H 4.101927 8.321543 9.928316 5.627722 7.128811 46 H 2.453409 5.730346 7.871912 5.646261 4.809148 47 H 5.841964 9.704113 11.456561 3.487292 8.910259 48 H 4.845876 7.616534 9.747235 3.488951 7.208557 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077198 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825873 4.481561 17 C 3.570613 3.639054 1.393805 3.635759 4.923977 18 C 3.676831 4.440468 5.910913 4.280966 2.220089 19 C 4.429688 4.394153 2.446938 4.845315 5.816619 20 C 4.740553 4.799803 2.435483 4.689439 6.171572 21 C 4.906259 2.534603 3.628655 6.128211 5.434296 22 C 3.915983 4.587313 6.198000 4.752698 2.437069 23 C 5.062494 5.077512 2.789383 5.183539 6.521020 24 C 4.943356 5.555341 7.045890 5.336039 3.586066 25 C 5.647309 3.482068 4.227182 6.576378 6.158368 26 C 6.168683 6.700494 8.340289 6.599750 4.727589 27 C 5.221021 5.785567 7.051750 5.389589 4.120841 28 C 7.358859 7.821060 9.440777 7.676082 5.973972 29 C 6.581540 7.050258 8.319498 6.659498 5.504702 30 C 7.539536 7.976931 9.435059 7.705177 6.302076 31 C 8.918548 9.301016 10.737486 9.016330 7.717572 32 H 1.092618 2.820459 2.629914 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148503 2.583263 34 H 2.761979 1.088466 2.830899 4.234243 3.117336 35 H 2.165059 4.180547 3.548285 1.089608 2.745074 36 H 2.173335 4.243958 2.709039 1.091597 3.443627 37 H 2.164290 4.701711 4.017146 1.092084 2.717123 38 H 3.225623 2.420313 2.734867 3.778453 3.760832 39 H 3.764696 3.876368 2.128195 3.649036 4.958606 40 H 5.137196 5.075628 3.422139 5.619746 6.451416 41 H 5.626340 5.709204 3.420811 5.397536 7.033211 42 H 5.096084 2.872843 3.941532 6.406559 5.613168 43 H 4.950038 5.467482 7.200232 5.791712 3.496165 44 H 6.496048 4.465614 5.023397 7.292469 6.999136 45 H 6.352836 6.887171 8.609814 6.897980 4.855222 46 H 4.568584 5.174234 6.202502 4.638936 3.713054 47 H 8.297399 8.728792 10.425964 8.646573 6.869731 48 H 7.043977 7.472101 8.564473 6.993523 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633056 6.826975 0.000000 19 C 1.381734 2.781346 7.990098 0.000000 20 C 2.750478 1.389601 8.157707 2.421299 0.000000 21 C 3.758092 4.310722 6.812281 4.515555 4.990901 22 C 6.652826 7.302867 1.365150 8.000023 8.562577 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907543 7.806804 1.474515 9.258146 9.173347 25 C 4.882520 4.336149 7.258626 5.549848 5.060491 26 C 9.118971 9.163340 2.508882 10.482211 10.525473 27 C 8.100475 7.582960 2.482649 9.404668 8.955326 28 C 10.311677 10.155812 3.777637 11.668600 11.532148 29 C 9.419421 8.749929 3.760812 10.707152 10.112906 30 C 10.450090 9.974534 4.269020 11.774551 11.348911 31 C 11.799215 11.195620 5.702844 13.109793 12.561107 32 H 2.730337 3.847394 4.308751 3.954215 4.807949 33 H 4.129571 4.489627 3.619939 5.458294 5.741314 34 H 2.886436 4.124120 4.769259 4.158716 5.113074 35 H 4.558241 3.852413 4.094877 5.580395 5.004152 36 H 3.371900 3.011340 5.346891 4.154568 3.853849 37 H 4.539830 4.635412 4.297728 5.500931 5.579135 38 H 4.019239 2.902832 4.940678 5.075032 4.221751 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634769 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696389 4.807733 7.076362 4.381829 5.368646 43 H 7.572333 8.342223 2.208861 8.907802 9.588275 44 H 5.767007 4.884367 7.970775 6.329751 5.514295 45 H 9.243733 9.554891 2.738302 10.607394 10.889569 46 H 7.335652 6.621376 2.669118 8.596796 7.983870 47 H 11.243933 11.186324 4.651800 12.608711 12.560765 48 H 9.755732 8.829140 4.627757 10.990557 10.160940 21 22 23 24 25 21 C 0.000000 22 C 6.877794 0.000000 23 C 5.057573 8.841449 0.000000 24 C 7.794923 2.536577 9.798863 0.000000 25 C 2.090439 7.684997 5.602182 7.940317 0.000000 26 C 8.857002 3.024695 11.097468 1.399334 9.079443 27 C 7.922808 3.767704 9.755926 1.398602 7.708866 28 C 9.882697 4.405924 12.201028 2.419729 9.891838 29 C 9.052068 4.948738 10.989666 2.419707 8.645781 30 C 9.974003 5.208874 12.155767 2.794667 9.697375 31 C 11.198638 6.619077 13.430798 4.228509 10.770563 32 H 4.946481 4.216075 4.823763 5.691126 6.037482 33 H 3.196435 3.838679 6.118601 4.634734 3.873736 34 H 2.646112 4.602980 5.098842 6.028104 4.138329 35 H 6.405438 4.860634 5.737954 4.898929 6.527630 36 H 6.158872 5.777563 4.330562 6.398324 6.582419 37 H 7.007862 4.626078 5.936661 5.362738 7.594300 38 H 3.697735 5.684357 5.121583 5.621474 3.161266 39 H 4.699166 7.294520 3.367809 7.439051 4.285028 40 H 5.021398 8.493835 2.159851 9.967288 6.293858 41 H 5.777369 9.439229 2.140006 9.853112 5.529359 42 H 1.080589 6.935172 5.160615 8.175279 3.149344 43 H 7.616469 1.079278 9.812369 2.940953 8.493891 44 H 3.134861 8.510273 6.188791 8.512290 1.080665 45 H 9.031889 2.728240 11.339630 2.159879 9.482251 46 H 7.297635 4.030391 8.850705 2.142379 6.971124 47 H 10.747648 5.066262 13.191204 3.402144 10.819009 48 H 9.357761 5.889133 11.141962 3.402305 8.718902 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140785 8.073322 7.518212 8.387593 33 H 5.729848 4.912581 6.821075 6.148333 7.004254 34 H 7.064843 6.465834 8.276921 7.770525 8.591710 35 H 6.222855 4.700782 7.164998 5.885089 7.023193 36 H 7.680219 6.374588 8.740134 7.612995 8.713973 37 H 6.504145 5.571697 7.605254 6.821227 7.746631 38 H 6.953993 5.251470 7.800880 6.323425 7.529337 39 H 8.825434 7.036140 9.710171 8.110570 9.395171 40 H 11.131887 10.222908 12.367277 11.552752 12.563522 41 H 11.230166 9.506851 12.165145 10.587591 11.875879 42 H 9.166794 8.467187 10.273036 9.652151 10.496960 43 H 2.914289 4.308194 4.247705 5.307126 5.285072 44 H 9.651570 8.130388 10.352794 8.945511 10.031701 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323003 3.266363 0.000000 34 H 9.955389 2.609243 1.777474 0.000000 35 H 8.269979 3.056907 4.252493 4.737690 0.000000 36 H 9.998128 2.499119 4.718425 4.534228 1.773728 37 H 9.061828 2.475840 4.855539 4.874940 1.772307 38 H 8.696752 4.038326 2.602122 3.469907 3.476139 39 H 10.547029 4.309727 4.531630 4.586278 3.548048 40 H 13.925681 4.478114 6.132917 4.635864 6.449556 41 H 13.025603 5.787432 6.596935 6.114250 5.568011 42 H 11.768148 4.909019 3.577172 2.545421 6.839469 43 H 6.624424 5.149970 4.681327 5.387646 5.914985 44 H 11.007184 6.968970 4.770272 5.190432 7.125857 45 H 4.580119 6.836554 5.939413 7.089132 6.680778 46 H 4.595369 5.573778 4.417090 5.955101 3.853245 47 H 2.673005 8.950169 7.712420 9.118756 8.180587 48 H 2.673250 8.046663 6.631776 8.289449 6.106334 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979964 4.813309 0.000000 39 H 3.160101 4.704807 2.417812 0.000000 40 H 4.958599 6.145964 6.051969 4.946065 0.000000 41 H 4.520978 6.285804 4.772438 2.497970 4.292602 42 H 6.427933 7.183849 4.527289 5.369730 4.667936 43 H 6.811895 5.585112 6.679997 8.355057 9.333326 44 H 7.265418 8.341871 3.684971 4.668816 7.108454 45 H 7.984091 6.705818 7.484107 9.328882 11.167667 46 H 5.551016 4.970135 4.332478 6.017773 9.468307 47 H 9.722216 8.513522 8.833331 10.767393 13.269057 48 H 7.862522 7.240401 6.401260 8.083093 11.894683 41 42 43 44 45 41 H 0.000000 42 H 6.243845 0.000000 43 H 10.483846 7.600758 0.000000 44 H 5.794013 4.164927 9.321561 0.000000 45 H 11.664745 9.218101 2.254612 10.136950 0.000000 46 H 8.489364 7.909321 4.778115 7.366473 4.288357 47 H 13.215248 11.089547 4.697720 11.287709 2.452660 48 H 10.532391 10.049476 6.327484 8.897859 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747184 0.0627369 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4856335520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 770. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2405 726. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000636 -0.000002767 -0.000001833 2 9 0.000000393 -0.000002025 -0.000000341 3 9 -0.000000253 0.000001185 0.000000304 4 8 -0.000000255 0.000001307 0.000000557 5 7 0.000000029 -0.000000717 0.000002655 6 7 0.000000159 -0.000000198 -0.000001379 7 7 -0.000000140 0.000000424 0.000003389 8 7 -0.000000097 -0.000001013 0.000004858 9 7 -0.000000390 0.000002072 -0.000000551 10 6 -0.000000088 0.000000051 0.000000112 11 6 0.000000039 -0.000000326 -0.000001463 12 6 0.000000174 -0.000001180 0.000001248 13 6 -0.000000106 0.000000339 0.000000298 14 6 -0.000000097 0.000000947 -0.000002436 15 6 0.000000183 -0.000000911 -0.000001497 16 6 0.000000151 -0.000000634 -0.000000225 17 6 -0.000000286 0.000001714 0.000000578 18 6 0.000000340 -0.000001069 -0.000001386 19 6 0.000000090 -0.000000438 -0.000000060 20 6 -0.000000404 0.000002023 0.000000524 21 6 0.000000094 -0.000001615 0.000003610 22 6 0.000000499 -0.000002427 -0.000001856 23 6 -0.000000166 0.000000893 0.000000420 24 6 0.000000133 -0.000000404 -0.000001266 25 6 -0.000000107 0.000000194 0.000004549 26 6 0.000000182 -0.000001185 -0.000001627 27 6 -0.000000174 0.000001009 -0.000000739 28 6 0.000000159 -0.000000553 -0.000001396 29 6 -0.000000308 0.000001695 -0.000000649 30 6 -0.000000144 0.000000881 -0.000000891 31 6 -0.000000193 0.000001572 -0.000000757 32 1 0.000000294 -0.000001172 -0.000001737 33 1 0.000000208 -0.000001252 0.000001261 34 1 0.000000371 -0.000002141 0.000000904 35 1 -0.000000251 0.000001781 -0.000002143 36 1 -0.000000148 0.000001368 -0.000002412 37 1 0.000000026 0.000000604 -0.000003550 38 1 -0.000000323 0.000001390 0.000001595 39 1 -0.000000504 0.000002570 0.000000693 40 1 0.000000261 -0.000001293 -0.000000244 41 1 -0.000000610 0.000003079 0.000000766 42 1 0.000000372 -0.000002599 0.000003200 43 1 0.000000654 -0.000003302 -0.000002025 44 1 -0.000000415 0.000001111 0.000005427 45 1 0.000000508 -0.000002251 -0.000002009 46 1 -0.000000284 0.000001622 -0.000000587 47 1 0.000000288 -0.000001132 -0.000001646 48 1 -0.000000500 0.000002775 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005427 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000055 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= -2.27D-11 DEPred=-2.78D-11 R= 8.17D-01 Trust test= 8.17D-01 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-6.35796934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72097 0.27903 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 -0.00000 0.00000 0.00000 2.53261 R10 2.44601 0.00000 0.00000 -0.00000 0.00000 2.44601 R11 2.60851 0.00000 -0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 0.00000 -0.00000 0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 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D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 -0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.739066D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747306 -1.743837 2.565072 2 9 0 -3.543917 -1.092367 1.743318 3 9 0 -7.012262 -1.094049 -1.394647 4 8 0 -0.864933 0.257816 -1.278708 5 7 0 -2.114332 2.041055 0.697254 6 7 0 1.541052 -1.028289 0.241967 7 7 0 -1.823930 2.732774 -0.429235 8 7 0 -3.466214 3.759429 0.714443 9 7 0 8.629797 0.991825 -1.645803 10 6 0 -1.554003 -0.222508 -0.148055 11 6 0 -0.891256 -1.574430 0.258640 12 6 0 -1.417101 0.803485 1.000066 13 6 0 -3.033840 -0.459029 -0.479761 14 6 0 -0.807071 -2.534106 -0.932187 15 6 0 0.474437 -1.400002 0.874077 16 6 0 -3.958614 -0.880198 0.471251 17 6 0 -3.520147 -0.263909 -1.771321 18 6 0 2.646799 -0.984818 1.067099 19 6 0 -5.295199 -1.101233 0.199456 20 6 0 -4.854830 -0.472621 -2.096979 21 6 0 -3.095980 2.667836 1.360313 22 6 0 2.403131 -1.339578 2.362632 23 6 0 -5.719287 -0.887643 -1.100507 24 6 0 3.942753 -0.568977 0.499849 25 6 0 -2.662291 3.750472 -0.374549 26 6 0 5.123749 -0.629187 1.248018 27 6 0 4.000747 -0.101152 -0.816915 28 6 0 6.329862 -0.228394 0.701843 29 6 0 5.202454 0.301282 -1.373860 30 6 0 6.374297 0.240251 -0.615010 31 6 0 7.622237 0.655977 -1.185730 32 1 0 -1.536911 -2.014337 1.022463 33 1 0 -0.359597 1.030088 1.142995 34 1 0 -1.830294 0.414713 1.928982 35 1 0 -0.148695 -2.126456 -1.698744 36 1 0 -1.794597 -2.698538 -1.367319 37 1 0 -0.410374 -3.498515 -0.607848 38 1 0 -1.055010 1.212099 -1.357864 39 1 0 -2.820806 0.053008 -2.534426 40 1 0 -5.976134 -1.427338 0.974996 41 1 0 -5.224461 -0.319207 -3.103419 42 1 0 -3.498464 2.302310 2.294159 43 1 0 3.089278 -1.380419 3.194723 44 1 0 -2.688782 4.508205 -1.144599 45 1 0 5.108297 -0.998734 2.266737 46 1 0 3.087349 -0.056652 -1.396357 47 1 0 7.239454 -0.279413 1.288836 48 1 0 5.237931 0.664135 -2.394565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417499 0.000000 3 F 8.735703 4.677205 0.000000 4 O 4.623913 4.258238 6.295287 0.000000 5 N 5.099326 3.599485 6.180182 2.940300 0.000000 6 N 2.557119 5.302365 8.708732 3.123345 4.794788 7 N 5.968014 4.723352 6.518848 2.786880 1.353436 8 N 7.173878 4.960297 6.370162 4.795896 2.186479 9 N 9.346068 12.807393 15.782521 9.530132 11.046588 10 C 3.869305 2.879879 5.666231 1.408512 2.480369 11 C 2.834293 3.077867 6.358525 2.391915 3.841879 12 C 3.690902 2.944491 6.375039 2.407375 1.452379 13 C 5.021833 2.367145 4.131357 2.419988 2.912264 14 C 3.907869 4.089898 6.386864 2.813939 5.029524 15 C 1.747039 4.122789 7.828881 3.029316 4.309740 16 C 5.222609 1.354674 3.584979 3.732063 3.462105 17 C 6.261442 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228468 9.968430 4.402183 5.653412 19 C 6.520810 2.334647 2.342973 4.864077 4.498855 20 C 7.398286 4.104930 2.352436 4.137920 4.651519 21 C 5.973705 3.806109 6.089241 4.213099 1.340199 22 C 1.716439 5.984317 10.140368 5.146966 5.882995 23 C 7.482404 3.586292 1.341979 4.990850 4.980454 24 C 3.982000 7.607259 11.130013 5.192369 6.598448 25 C 7.103109 5.358705 6.590313 4.030713 2.090724 26 C 4.704289 8.694154 12.429101 6.560140 7.734556 27 C 4.972034 8.028652 11.072759 4.900709 6.654017 28 C 6.077263 9.966075 13.533548 7.478239 8.743846 29 C 6.288565 9.389253 12.294172 6.068289 7.800749 30 C 6.761106 10.281467 13.475465 7.269612 8.776204 31 C 8.190989 11.675574 14.740244 8.497013 10.013234 32 H 2.769560 2.323302 6.055479 3.302971 4.109182 33 H 3.307900 3.873642 7.430313 2.591604 2.073604 34 H 3.421691 2.289600 6.338429 3.353478 2.059811 35 H 4.373710 4.944154 6.947438 2.524714 5.193523 36 H 4.778747 3.913562 5.458861 3.100348 5.179617 37 H 3.806119 4.597458 7.070038 3.842746 5.940841 38 H 5.232144 4.595928 6.388155 0.976243 2.456185 39 H 6.478037 4.487078 4.492565 2.333284 3.859429 40 H 6.916153 2.572587 2.607653 5.834664 5.198116 41 H 8.356038 5.187761 2.591623 4.761094 5.448748 42 H 5.871224 3.439378 6.122852 4.886801 2.129362 43 H 2.452216 6.796236 11.098894 6.191218 6.709798 44 H 8.040920 6.359066 7.080978 4.627118 3.131971 45 H 4.434233 8.668538 12.661863 7.058936 7.991869 46 H 4.900542 7.409720 10.152750 3.966517 5.986741 47 H 6.776526 10.823519 14.525018 8.518332 9.655458 48 H 7.110699 9.865508 12.416049 6.217329 8.093889 6 7 8 9 10 6 N 0.000000 7 N 5.091092 0.000000 8 N 6.943933 2.249249 0.000000 9 N 7.608866 10.667303 12.631069 0.000000 10 C 3.221919 2.980875 4.500698 10.364730 0.000000 11 C 2.492924 4.460389 5.940389 10.043059 1.559592 12 C 3.561009 2.435276 3.608053 10.391162 1.545828 13 C 4.666325 3.413802 4.405504 11.811227 1.534891 14 C 3.026517 5.387670 7.027875 10.099303 2.552696 15 C 1.294373 4.905197 6.494147 8.864567 2.558479 16 C 5.506435 4.292006 4.672016 12.901724 2.568706 17 C 5.500304 3.695735 4.729607 12.215309 2.549987 18 C 1.380366 6.003910 7.746043 6.860264 4.438970 19 C 6.836773 5.210046 5.218854 14.201810 3.858688 20 C 6.832769 4.716172 5.267124 13.571415 3.841395 21 C 6.034410 2.196545 1.321286 12.220458 3.606516 22 C 2.310260 6.499740 7.947680 7.763657 4.817707 23 C 7.384751 5.360209 5.474090 14.481919 4.324253 24 C 2.458788 6.709649 8.583353 5.385936 5.545642 25 C 6.394118 1.319677 1.353617 11.693480 4.130880 26 C 3.742612 7.898494 9.660856 4.826412 6.834236 27 C 2.833886 6.489091 8.544276 4.828019 5.596190 28 C 4.876886 8.748268 10.576673 3.505721 7.929545 29 C 4.217170 7.494968 9.563766 3.506777 6.886702 30 C 5.069898 8.570771 10.535072 2.591270 7.955510 31 C 6.469612 9.701312 11.670297 1.157428 9.276415 32 H 3.324954 4.972411 6.095364 10.932457 2.140340 33 H 2.942998 2.741409 4.157407 9.412123 2.159262 34 H 4.036613 3.306757 3.916436 11.069131 2.190085 35 H 2.797780 5.294354 7.174472 9.316030 2.829230 36 H 4.062769 5.511807 6.988089 11.061841 2.770418 37 H 3.260715 6.392105 7.985259 10.147177 3.500217 38 H 3.783958 1.940630 4.073973 9.691590 1.941837 39 H 5.282364 3.550597 4.970841 11.523339 2.715781 40 H 7.563376 6.043112 5.768028 15.035098 4.718910 41 H 7.580671 5.294286 5.856858 13.992281 4.713363 42 H 6.379742 3.225871 2.149358 12.819337 4.014977 43 H 3.352576 7.361457 8.691623 7.730174 5.837377 44 H 7.104001 2.100444 2.149675 11.862815 4.965931 45 H 4.101927 8.321550 9.928342 5.627722 7.128814 46 H 2.453409 5.730348 7.871921 5.646261 4.809149 47 H 5.841963 9.704122 11.456593 3.487292 8.910263 48 H 4.845876 7.616540 9.747253 3.488951 7.208558 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077196 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391766 3.825870 4.481563 17 C 3.570613 3.639055 1.393805 3.635756 4.923976 18 C 3.676831 4.440474 5.910914 4.280965 2.220089 19 C 4.429688 4.394152 2.446938 4.845311 5.816621 20 C 4.740552 4.799803 2.435483 4.689436 6.171571 21 C 4.906253 2.534603 3.628639 6.128202 5.434299 22 C 3.915983 4.587317 6.198001 4.752697 2.437069 23 C 5.062493 5.077512 2.789383 5.183535 6.521021 24 C 4.943356 5.555349 7.045891 5.336037 3.586066 25 C 5.647307 3.482067 4.227176 6.576376 6.158369 26 C 6.168683 6.700504 8.340291 6.599746 4.727589 27 C 5.221021 5.785574 7.051749 5.389588 4.120840 28 C 7.358858 7.821071 9.440779 7.676078 5.973972 29 C 6.581539 7.050266 8.319497 6.659496 5.504702 30 C 7.539536 7.976941 9.435059 7.705174 6.302076 31 C 8.918548 9.301027 10.737487 9.016327 7.717571 32 H 1.092618 2.820457 2.629916 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148505 2.583267 34 H 2.761979 1.088466 2.830900 4.234243 3.117338 35 H 2.165059 4.180548 3.548280 1.089608 2.745075 36 H 2.173335 4.243959 2.709037 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734869 3.778455 3.760830 39 H 3.764696 3.876369 2.128195 3.649035 4.958605 40 H 5.137196 5.075627 3.422139 5.619742 6.451418 41 H 5.626339 5.709205 3.420811 5.397533 7.033209 42 H 5.096076 2.872843 3.941510 6.406546 5.613171 43 H 4.950038 5.467487 7.200234 5.791711 3.496165 44 H 6.496047 4.465614 5.023394 7.292468 6.999137 45 H 6.352836 6.887182 8.609816 6.897976 4.855222 46 H 4.568584 5.174239 6.202500 4.638937 3.713054 47 H 8.297399 8.728803 10.425967 8.646569 6.869731 48 H 7.043977 7.472108 8.564472 6.993522 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633059 6.826974 0.000000 19 C 1.381734 2.781346 7.990100 0.000000 20 C 2.750477 1.389601 8.157706 2.421299 0.000000 21 C 3.758073 4.310705 6.812295 4.515533 4.990881 22 C 6.652830 7.302866 1.365149 8.000027 8.562577 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907546 7.806802 1.474515 9.258148 9.173345 25 C 4.882513 4.336144 7.258633 5.549841 5.060485 26 C 9.118975 9.163339 2.508882 10.482214 10.525472 27 C 8.100476 7.582956 2.482649 9.404668 8.955322 28 C 10.311681 10.155810 3.777637 11.668603 11.532145 29 C 9.419422 8.749925 3.760812 10.707152 10.112902 30 C 10.450092 9.974531 4.269019 11.774553 11.348908 31 C 11.799218 11.195617 5.702844 13.109794 12.561103 32 H 2.730339 3.847396 4.308751 3.954217 4.807950 33 H 4.129571 4.489627 3.619948 5.458294 5.741314 34 H 2.886438 4.124122 4.769265 4.158717 5.113076 35 H 4.558237 3.852407 4.094877 5.580390 5.004144 36 H 3.371895 3.011339 5.346890 4.154562 3.853846 37 H 4.539829 4.635411 4.297724 5.500929 5.579133 38 H 4.019240 2.902835 4.940676 5.075033 4.221754 39 H 3.346577 1.082517 6.628935 3.863807 2.145902 40 H 2.150235 3.863638 8.634772 1.082349 3.406734 41 H 3.833451 2.163846 8.932693 3.394930 1.083091 42 H 3.696361 4.807710 7.076380 4.381797 5.368618 43 H 7.572338 8.342223 2.208861 8.907807 9.588276 44 H 5.767003 4.884364 7.970781 6.329746 5.514292 45 H 9.243739 9.554890 2.738302 10.607398 10.889569 46 H 7.335651 6.621371 2.669118 8.596795 7.983865 47 H 11.243937 11.186323 4.651800 12.608714 12.560763 48 H 9.755732 8.829135 4.627757 10.990555 10.160934 21 22 23 24 25 21 C 0.000000 22 C 6.877807 0.000000 23 C 5.057550 8.841451 0.000000 24 C 7.794942 2.536577 9.798863 0.000000 25 C 2.090439 7.685003 5.602174 7.940328 0.000000 26 C 8.857026 3.024696 11.097469 1.399334 9.079458 27 C 7.922824 3.767703 9.755924 1.398602 7.708876 28 C 9.882724 4.405924 12.201028 2.419729 9.891856 29 C 9.052087 4.948738 10.989663 2.419707 8.645793 30 C 9.974027 5.208874 12.155766 2.794667 9.697391 31 C 11.198664 6.619077 13.430796 4.228509 10.770582 32 H 4.946471 4.216075 4.823765 5.691126 6.037478 33 H 3.196441 3.838684 6.118601 4.634745 3.873736 34 H 2.646112 4.602985 5.098844 6.028112 4.138329 35 H 6.405432 4.860634 5.737947 4.898929 6.527629 36 H 6.158859 5.777562 4.330557 6.398323 6.582417 37 H 7.007854 4.626075 5.936659 5.362733 7.594298 38 H 3.697731 5.684354 5.121585 5.621473 3.161265 39 H 4.699153 7.294518 3.367809 7.439047 4.285024 40 H 5.021376 8.493840 2.159851 9.967290 6.293850 41 H 5.777350 9.439228 2.140006 9.853108 5.529352 42 H 1.080589 6.935190 5.160583 8.175301 3.149344 43 H 7.616485 1.079278 9.812372 2.940953 8.493897 44 H 3.134861 8.510277 6.188787 8.512300 1.080665 45 H 9.031916 2.728240 11.339632 2.159879 9.482267 46 H 7.297645 4.030391 8.850701 2.142379 6.971129 47 H 10.747678 5.066262 13.191205 3.402144 10.819028 48 H 9.357777 5.889132 11.141958 3.402305 8.718913 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806902 6.140785 8.073321 7.518211 8.387592 33 H 5.729861 4.912590 6.821089 6.148343 7.004267 34 H 7.064853 6.465841 8.276932 7.770533 8.591720 35 H 6.222853 4.700782 7.164996 5.885088 7.023191 36 H 7.680216 6.374588 8.740130 7.612995 8.713971 37 H 6.504138 5.571693 7.605246 6.821222 7.746624 38 H 6.953993 5.251469 7.800881 6.323424 7.529338 39 H 8.825431 7.036135 9.710168 8.110565 9.395166 40 H 11.131892 10.222909 12.367281 11.552753 12.563524 41 H 11.230163 9.506846 12.165141 10.587584 11.875874 42 H 9.166824 8.467206 10.273069 9.652174 10.496989 43 H 2.914290 4.308194 4.247705 5.307126 5.285072 44 H 9.651583 8.130397 10.352809 8.945523 10.031715 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323016 3.266362 0.000000 34 H 9.955400 2.609240 1.777474 0.000000 35 H 8.269976 3.056907 4.252497 4.737691 0.000000 36 H 9.998125 2.499119 4.718428 4.534227 1.773728 37 H 9.061820 2.475841 4.855541 4.874939 1.772307 38 H 8.696753 4.038326 2.602119 3.469906 3.476141 39 H 10.547023 4.309729 4.531629 4.586280 3.548042 40 H 13.925683 4.478116 6.132917 4.635865 6.449550 41 H 13.025597 5.787434 6.596934 6.114252 5.568003 42 H 11.768179 4.909006 3.577180 2.545421 6.839459 43 H 6.624424 5.149970 4.681332 5.387651 5.914986 44 H 11.007201 6.968968 4.770271 5.190431 7.125857 45 H 4.580119 6.836554 5.939426 7.089143 6.680776 46 H 4.595369 5.573778 4.417097 5.955105 3.853246 47 H 2.673005 8.950168 7.712434 9.118768 8.180584 48 H 2.673250 8.046663 6.631785 8.289456 6.106334 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979970 4.813311 0.000000 39 H 3.160103 4.704806 2.417815 0.000000 40 H 4.958593 6.145962 6.051969 4.946065 0.000000 41 H 4.520976 6.285802 4.772440 2.497970 4.292602 42 H 6.427913 7.183837 4.527284 5.369713 4.667903 43 H 6.811894 5.585109 6.679994 8.355055 9.333332 44 H 7.265419 8.341870 3.684971 4.668814 7.108448 45 H 7.984087 6.705809 7.484107 9.328880 11.167673 46 H 5.551018 4.970134 4.332475 6.017767 9.468306 47 H 9.722212 8.513513 8.833332 10.767389 13.269062 48 H 7.862522 7.240398 6.401259 8.083086 11.894682 41 42 43 44 45 41 H 0.000000 42 H 6.243818 0.000000 43 H 10.483846 7.600780 0.000000 44 H 5.794010 4.164927 9.321566 0.000000 45 H 11.664743 9.218134 2.254613 10.136964 0.000000 46 H 8.489357 7.909333 4.778114 7.366478 4.288357 47 H 13.215244 11.089584 4.697721 11.287727 2.452660 48 H 10.532383 10.049496 6.327484 8.897869 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747188 0.0627368 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4857294730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3545. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3545. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3177 2937. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000562 -0.000002723 -0.000001968 2 9 0.000000391 -0.000002022 -0.000000359 3 9 -0.000000230 0.000001190 0.000000330 4 8 -0.000000260 0.000001289 0.000000538 5 7 0.000000008 -0.000000909 0.000002691 6 7 0.000000096 -0.000000207 -0.000001296 7 7 -0.000000311 0.000000293 0.000003271 8 7 0.000000119 -0.000000834 0.000004847 9 7 -0.000000311 0.000002114 -0.000000580 10 6 0.000000024 0.000000034 0.000000183 11 6 0.000000085 -0.000000285 -0.000001403 12 6 0.000000177 -0.000001163 0.000001232 13 6 -0.000000076 0.000000386 0.000000163 14 6 -0.000000062 0.000000919 -0.000002469 15 6 0.000000222 -0.000000966 -0.000001470 16 6 0.000000099 -0.000000706 -0.000000009 17 6 -0.000000344 0.000001736 0.000000518 18 6 0.000000201 -0.000001051 -0.000001509 19 6 0.000000088 -0.000000439 -0.000000016 20 6 -0.000000424 0.000002013 0.000000564 21 6 0.000000248 -0.000001582 0.000003586 22 6 0.000000539 -0.000002453 -0.000001765 23 6 -0.000000171 0.000000934 0.000000237 24 6 0.000000141 -0.000000401 -0.000001306 25 6 -0.000000279 0.000000299 0.000004610 26 6 0.000000313 -0.000001125 -0.000001591 27 6 -0.000000152 0.000001007 -0.000000851 28 6 0.000000145 -0.000000471 -0.000001457 29 6 -0.000000196 0.000001630 -0.000000566 30 6 -0.000000073 0.000000925 -0.000000964 31 6 -0.000000448 0.000001469 -0.000000640 32 1 0.000000294 -0.000001171 -0.000001752 33 1 0.000000178 -0.000001241 0.000001279 34 1 0.000000358 -0.000002170 0.000000896 35 1 -0.000000253 0.000001787 -0.000002136 36 1 -0.000000160 0.000001364 -0.000002428 37 1 0.000000015 0.000000615 -0.000003553 38 1 -0.000000318 0.000001391 0.000001592 39 1 -0.000000497 0.000002559 0.000000713 40 1 0.000000249 -0.000001302 -0.000000243 41 1 -0.000000605 0.000003077 0.000000797 42 1 0.000000378 -0.000002585 0.000003260 43 1 0.000000708 -0.000003294 -0.000001984 44 1 -0.000000409 0.000001085 0.000005424 45 1 0.000000479 -0.000002221 -0.000001965 46 1 -0.000000275 0.000001567 -0.000000581 47 1 0.000000249 -0.000001083 -0.000001636 48 1 -0.000000510 0.000002720 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005424 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000069 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -1.82D-11 DEPred=-7.74D-12 R= 2.35D+00 Trust test= 2.35D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.02004380D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53278 0.46722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 -0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 -0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 -0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 0.00000 2.62597 R31 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 -0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 -0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 -0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 0.00000 2.04806 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 -0.00000 0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 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-0.00000 3.14047 D116 0.00007 0.00000 -0.00000 0.00000 0.00000 0.00007 D117 -0.00070 0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.730584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747301 -1.743858 2.565064 2 9 0 -3.543910 -1.092363 1.743323 3 9 0 -7.012275 -1.094041 -1.394620 4 8 0 -0.864938 0.257796 -1.278725 5 7 0 -2.114315 2.041052 0.697237 6 7 0 1.541047 -1.028297 0.241964 7 7 0 -1.823926 2.732758 -0.429265 8 7 0 -3.466166 3.759451 0.714442 9 7 0 8.629787 0.991867 -1.645778 10 6 0 -1.554004 -0.222519 -0.148065 11 6 0 -0.891260 -1.574442 0.258632 12 6 0 -1.417091 0.803479 1.000050 13 6 0 -3.033845 -0.459036 -0.479762 14 6 0 -0.807075 -2.534119 -0.932195 15 6 0 0.474432 -1.400016 0.874071 16 6 0 -3.958614 -0.880196 0.471259 17 6 0 -3.520158 -0.263918 -1.771319 18 6 0 2.646793 -0.984827 1.067098 19 6 0 -5.295202 -1.101227 0.199472 20 6 0 -4.854844 -0.472626 -2.096967 21 6 0 -3.095936 2.667857 1.360313 22 6 0 2.403125 -1.339593 2.362628 23 6 0 -5.719297 -0.887640 -1.100489 24 6 0 3.942747 -0.568976 0.499852 25 6 0 -2.662267 3.750471 -0.374568 26 6 0 5.123743 -0.629197 1.248020 27 6 0 4.000739 -0.101132 -0.816904 28 6 0 6.329855 -0.228394 0.701850 29 6 0 5.202445 0.301313 -1.373844 30 6 0 6.374289 0.240272 -0.614995 31 6 0 7.622228 0.656009 -1.185710 32 1 0 -1.536917 -2.014347 1.022455 33 1 0 -0.359584 1.030076 1.142974 34 1 0 -1.830282 0.414713 1.928969 35 1 0 -0.148695 -2.126472 -1.698749 36 1 0 -1.794600 -2.698546 -1.367330 37 1 0 -0.410384 -3.498529 -0.607853 38 1 0 -1.055014 1.212079 -1.357886 39 1 0 -2.820821 0.052992 -2.534429 40 1 0 -5.976134 -1.427327 0.975017 41 1 0 -5.224482 -0.319214 -3.103406 42 1 0 -3.498406 2.302346 2.294171 43 1 0 3.089270 -1.380435 3.194720 44 1 0 -2.688763 4.508197 -1.144624 45 1 0 5.108292 -0.998760 2.266732 46 1 0 3.087340 -0.056624 -1.396345 47 1 0 7.239448 -0.279420 1.288842 48 1 0 5.237921 0.664181 -2.394544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417487 0.000000 3 F 8.735695 4.677205 0.000000 4 O 4.623921 4.258239 6.295287 0.000000 5 N 5.099330 3.599490 6.180185 2.940301 0.000000 6 N 2.557119 5.302356 8.708734 3.123347 4.794773 7 N 5.968024 4.723350 6.518839 2.786876 1.353436 8 N 7.173877 4.960317 6.370198 4.795904 2.186479 9 N 9.346067 12.807377 15.782528 9.530131 11.046548 10 C 3.869308 2.879880 5.666231 1.408512 2.480370 11 C 2.834292 3.077866 6.358526 2.391915 3.841879 12 C 3.690906 2.944492 6.375038 2.407375 1.452379 13 C 5.021831 2.367145 4.131356 2.419989 2.912267 14 C 3.907866 4.089905 6.386875 2.813933 5.029524 15 C 1.747038 4.122781 7.828880 3.029321 4.309737 16 C 5.222601 1.354674 3.584979 3.732064 3.462109 17 C 6.261441 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228455 9.968429 4.402187 5.653397 19 C 6.520800 2.334647 2.342973 4.864077 4.498858 20 C 7.398283 4.104931 2.352436 4.137920 4.651521 21 C 5.973702 3.806131 6.089273 4.213106 1.340199 22 C 1.716439 5.984303 10.140363 5.146974 5.882989 23 C 7.482398 3.586292 1.341979 4.990851 4.980457 24 C 3.982000 7.607245 11.130014 5.192372 6.598425 25 C 7.103115 5.358713 6.590324 4.030716 2.090725 26 C 4.704288 8.694140 12.429102 6.560145 7.734538 27 C 4.972034 8.028638 11.072764 4.900706 6.653981 28 C 6.077262 9.966060 13.533550 7.478242 8.743822 29 C 6.288564 9.389239 12.294179 6.068285 7.800709 30 C 6.761105 10.281452 13.475470 7.269612 8.776170 31 C 8.190988 11.675559 14.740250 8.497012 10.013196 32 H 2.769559 2.323301 6.055474 3.302971 4.109187 33 H 3.307906 3.873642 7.430313 2.591606 2.073605 34 H 3.421692 2.289599 6.338425 3.353478 2.059811 35 H 4.373706 4.944161 6.947456 2.524710 5.193522 36 H 4.778746 3.913576 5.458875 3.100336 5.179618 37 H 3.806115 4.597461 7.070044 3.842742 5.940842 38 H 5.232154 4.595928 6.388153 0.976243 2.456185 39 H 6.478039 4.487078 4.492565 2.333284 3.859430 40 H 6.916141 2.572587 2.607652 5.834665 5.198120 41 H 8.356036 5.187761 2.591623 4.761094 5.448750 42 H 5.871216 3.439411 6.122899 4.886811 2.129362 43 H 2.452216 6.796221 11.098886 6.191226 6.709791 44 H 8.040928 6.359072 7.080984 4.627119 3.131972 45 H 4.434233 8.668525 12.661861 7.058943 7.991860 46 H 4.900542 7.409707 10.152757 3.966510 5.986698 47 H 6.776525 10.823504 14.525019 8.518337 9.655437 48 H 7.110699 9.865493 12.416058 6.217322 8.093841 6 7 8 9 10 6 N 0.000000 7 N 5.091083 0.000000 8 N 6.943915 2.249248 0.000000 9 N 7.608867 10.667273 12.631003 0.000000 10 C 3.221916 2.980871 4.500708 10.364722 0.000000 11 C 2.492925 4.460386 5.940398 10.043060 1.559592 12 C 3.560994 2.435277 3.608054 10.391133 1.545828 13 C 4.666324 3.413796 4.405526 11.811224 1.534891 14 C 3.026521 5.387663 7.027888 10.099314 2.552696 15 C 1.294373 4.905197 6.494143 8.864567 2.558479 16 C 5.506431 4.292002 4.672042 12.901717 2.568707 17 C 5.500308 3.695725 4.729633 12.215315 2.549987 18 C 1.380366 6.003904 7.746019 6.860264 4.438967 19 C 6.836770 5.210039 5.218885 14.201806 3.858688 20 C 6.832774 4.716162 5.267156 13.571425 3.841396 21 C 6.034391 2.196545 1.321286 12.220396 3.606526 22 C 2.310260 6.499744 7.947663 7.763656 4.817707 23 C 7.384752 5.360200 5.474124 14.481923 4.324253 24 C 2.458788 6.709636 8.583316 5.385936 5.545637 25 C 6.394106 1.319677 1.353617 11.693432 4.130883 26 C 3.742611 7.898489 9.660822 4.826412 6.834233 27 C 2.833887 6.489061 8.544226 4.828019 5.596181 28 C 4.876886 8.748256 10.576630 3.505721 7.929541 29 C 4.217171 7.494935 9.563707 3.506777 6.886693 30 C 5.069898 8.570747 10.535017 2.591270 7.955503 31 C 6.469613 9.701284 11.670236 1.157428 9.276407 32 H 3.324955 4.972411 6.095377 10.932458 2.140340 33 H 2.942978 2.741415 4.157401 9.412087 2.159262 34 H 4.036598 3.306757 3.916436 11.069099 2.190084 35 H 2.797782 5.294347 7.174483 9.316039 2.829232 36 H 4.062771 5.511796 6.988107 11.061850 2.770416 37 H 3.260725 6.392100 7.985271 10.147199 3.500217 38 H 3.783958 1.940625 4.073979 9.691581 1.941836 39 H 5.282371 3.550586 4.970863 11.523350 2.715781 40 H 7.563373 6.043107 5.768059 15.035091 4.718910 41 H 7.580678 5.294275 5.856889 13.992296 4.713364 42 H 6.379720 3.225871 2.149358 12.819267 4.014992 43 H 3.352576 7.361462 8.691602 7.730172 5.837378 44 H 7.103991 2.100444 2.149676 11.862769 4.965932 45 H 4.101926 8.321555 9.928319 5.627722 7.128813 46 H 2.453411 5.730309 7.871868 5.646261 4.809137 47 H 5.841963 9.704115 11.456552 3.487292 8.910260 48 H 4.845878 7.616496 9.747186 3.488951 7.208547 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904516 3.077201 0.000000 15 C 1.508080 2.906737 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825878 4.481559 17 C 3.570613 3.639054 1.393805 3.635762 4.923978 18 C 3.676831 4.440460 5.910912 4.280968 2.220089 19 C 4.429688 4.394152 2.446938 4.845320 5.816617 20 C 4.740553 4.799803 2.435483 4.689444 6.171573 21 C 4.906261 2.534603 3.628662 6.128216 5.434293 22 C 3.915983 4.587311 6.197999 4.752697 2.437069 23 C 5.062494 5.077512 2.789383 5.183545 6.521020 24 C 4.943356 5.555330 7.045889 5.336042 3.586066 25 C 5.647310 3.482068 4.227184 6.576378 6.158368 26 C 6.168683 6.700489 8.340289 6.599748 4.727588 27 C 5.221022 5.785544 7.051746 5.389600 4.120841 28 C 7.358858 7.821052 9.440777 7.676083 5.973971 29 C 6.581541 7.050234 8.319494 6.659509 5.504702 30 C 7.539537 7.976915 9.435057 7.705183 6.302077 31 C 8.918549 9.300998 10.737484 9.016337 7.717572 32 H 1.092618 2.820461 2.629912 2.150230 2.108304 33 H 2.801474 1.090914 3.464447 4.148501 2.583261 34 H 2.761979 1.088466 2.830898 4.234244 3.117332 35 H 2.165059 4.180545 3.548290 1.089608 2.745074 36 H 2.173335 4.243958 2.709042 1.091597 3.443628 37 H 2.164290 4.701711 4.017147 1.092084 2.717124 38 H 3.225623 2.420313 2.734867 3.778450 3.760835 39 H 3.764696 3.876368 2.128194 3.649037 4.958609 40 H 5.137197 5.075628 3.422139 5.619752 6.451414 41 H 5.626340 5.709204 3.420811 5.397540 7.033212 42 H 5.096088 2.872843 3.941541 6.406566 5.613164 43 H 4.950038 5.467481 7.200231 5.791711 3.496165 44 H 6.496048 4.465614 5.023398 7.292468 6.999137 45 H 6.352834 6.887174 8.609815 6.897973 4.855221 46 H 4.568586 5.174204 6.202497 4.638953 3.713055 47 H 8.297399 8.728787 10.425965 8.646571 6.869731 48 H 7.043979 7.472071 8.564468 6.993538 6.134784 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633052 6.826977 0.000000 19 C 1.381734 2.781346 7.990095 0.000000 20 C 2.750478 1.389601 8.157709 2.421299 0.000000 21 C 3.758100 4.310730 6.812269 4.515564 4.990910 22 C 6.652822 7.302868 1.365150 8.000018 8.562578 23 C 2.360180 2.382279 8.642878 1.383971 1.382926 24 C 7.907539 7.806807 1.474515 9.258143 9.173350 25 C 4.882522 4.336152 7.258620 5.549850 5.060494 26 C 9.118968 9.163344 2.508882 10.482208 10.525477 27 C 8.100469 7.582961 2.482649 9.404665 8.955329 28 C 10.311674 10.155816 3.777637 11.668598 11.532152 29 C 9.419415 8.749931 3.760812 10.707149 10.112910 30 C 10.450085 9.974537 4.269019 11.774548 11.348916 31 C 11.799210 11.195623 5.702844 13.109790 12.561112 32 H 2.730335 3.847391 4.308751 3.954212 4.807945 33 H 4.129571 4.489627 3.619930 5.458294 5.741314 34 H 2.886435 4.124119 4.769249 4.158714 5.113073 35 H 4.558248 3.852421 4.094877 5.580404 5.004161 36 H 3.371908 3.011341 5.346892 4.154577 3.853853 37 H 4.539833 4.635413 4.297732 5.500934 5.579137 38 H 4.019239 2.902832 4.940680 5.075031 4.221751 39 H 3.346577 1.082517 6.628942 3.863807 2.145903 40 H 2.150235 3.863638 8.634764 1.082349 3.406734 41 H 3.833451 2.163846 8.932699 3.394930 1.083091 42 H 3.696400 4.807743 7.076347 4.381842 5.368658 43 H 7.572328 8.342224 2.208861 8.907797 9.588275 44 H 5.767009 4.884368 7.970771 6.329752 5.514296 45 H 9.243731 9.554895 2.738301 10.607391 10.889572 46 H 7.335645 6.621376 2.669119 8.596792 7.983872 47 H 11.243930 11.186329 4.651800 12.608709 12.560769 48 H 9.755726 8.829141 4.627757 10.990553 10.160944 21 22 23 24 25 21 C 0.000000 22 C 6.877787 0.000000 23 C 5.057582 8.841446 0.000000 24 C 7.794904 2.536577 9.798863 0.000000 25 C 2.090439 7.684998 5.602184 7.940305 0.000000 26 C 8.856991 3.024695 11.097469 1.399334 9.079440 27 C 7.922775 3.767703 9.755927 1.398602 7.708836 28 C 9.882680 4.405924 12.201029 2.419729 9.891830 29 C 9.052032 4.948737 10.989667 2.419707 8.645747 30 C 9.973974 5.208873 12.155768 2.794667 9.697353 31 C 11.198607 6.619076 13.430800 4.228509 10.770537 32 H 4.946485 4.216074 4.823760 5.691126 6.037484 33 H 3.196433 3.838678 6.118601 4.634719 3.873736 34 H 2.646112 4.602975 5.098841 6.028091 4.138329 35 H 6.405442 4.860632 5.737964 4.898932 6.527631 36 H 6.158879 5.777563 4.330569 6.398327 6.582419 37 H 7.007866 4.626078 5.936664 5.362746 7.594301 38 H 3.697737 5.684363 5.121583 5.621473 3.161267 39 H 4.699173 7.294524 3.367809 7.439056 4.285031 40 H 5.021406 8.493829 2.159850 9.967283 6.293861 41 H 5.777377 9.439231 2.140006 9.853117 5.529361 42 H 1.080589 6.935162 5.160628 8.175257 3.149344 43 H 7.616462 1.079278 9.812366 2.940952 8.493892 44 H 3.134861 8.510276 6.188792 8.512280 1.080665 45 H 9.031889 2.728240 11.339630 2.159879 9.482260 46 H 7.297593 4.030390 8.850705 2.142379 6.971082 47 H 10.747637 5.066262 13.191205 3.402144 10.819007 48 H 9.357715 5.889132 11.141964 3.402305 8.718857 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806902 6.140787 8.073321 7.518213 8.387593 33 H 5.729843 4.912552 6.821065 6.148304 7.004234 34 H 7.064836 6.465812 8.276910 7.770501 8.591692 35 H 6.222852 4.700793 7.164997 5.885100 7.023198 36 H 7.680218 6.374597 8.740134 7.613005 8.713978 37 H 6.504145 5.571716 7.605257 6.821246 7.746643 38 H 6.953997 5.251459 7.800882 6.323412 7.529332 39 H 8.825441 7.036144 9.710178 8.110574 9.395177 40 H 11.131883 10.222904 12.367272 11.552747 12.563517 41 H 11.230172 9.506857 12.165152 10.587598 11.875887 42 H 9.166779 8.467152 10.273016 9.652113 10.496928 43 H 2.914289 4.308192 4.247704 5.307124 5.285070 44 H 9.651570 8.130360 10.352788 8.945478 10.031680 45 H 1.083786 3.397238 2.129446 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154802 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322981 3.266366 0.000000 34 H 9.955370 2.609245 1.777474 0.000000 35 H 8.269985 3.056907 4.252488 4.737689 0.000000 36 H 9.998133 2.499120 4.718423 4.534230 1.773728 37 H 9.061841 2.475839 4.855537 4.874940 1.772307 38 H 8.696745 4.038326 2.602123 3.469906 3.476137 39 H 10.547034 4.309724 4.531630 4.586277 3.548054 40 H 13.925676 4.478112 6.132917 4.635863 6.449564 41 H 13.025611 5.787429 6.596935 6.114249 5.568021 42 H 11.768113 4.909026 3.577168 2.545421 6.839474 43 H 6.624422 5.149970 4.681327 5.387641 5.914983 44 H 11.007160 6.968971 4.770273 5.190432 7.125857 45 H 4.580119 6.836552 5.939417 7.089132 6.680770 46 H 4.595369 5.573780 4.417052 5.955072 3.853264 47 H 2.673004 8.950168 7.712415 9.118749 8.180583 48 H 2.673250 8.046665 6.631740 8.289421 6.106350 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979958 4.813307 0.000000 39 H 3.160097 4.704807 2.417811 0.000000 40 H 4.958610 6.145968 6.051968 4.946065 0.000000 41 H 4.520980 6.285806 4.772438 2.497971 4.292602 42 H 6.427944 7.183855 4.527291 5.369739 4.667950 43 H 6.811895 5.585112 6.680003 8.355061 9.333318 44 H 7.265417 8.341870 3.684971 4.668817 7.108455 45 H 7.984084 6.705809 7.484117 9.328889 11.167663 46 H 5.551030 4.970162 4.332457 6.017775 9.468302 47 H 9.722214 8.513521 8.833336 10.767400 13.269053 48 H 7.862535 7.240427 6.401241 8.083096 11.894678 41 42 43 44 45 41 H 0.000000 42 H 6.243857 0.000000 43 H 10.483847 7.600746 0.000000 44 H 5.794014 4.164927 9.321564 0.000000 45 H 11.664749 9.218097 2.254614 10.136962 0.000000 46 H 8.489369 7.909280 4.778113 7.366432 4.288357 47 H 13.215255 11.089532 4.697720 11.287710 2.452661 48 H 10.532399 10.049430 6.327482 8.897813 4.950725 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747183 0.0627370 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4858455909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2795. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3222 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2795. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2359 2252. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000641 -0.000002737 -0.000001780 2 9 0.000000420 -0.000002049 -0.000000282 3 9 -0.000000248 0.000001188 0.000000290 4 8 -0.000000262 0.000001360 0.000000572 5 7 0.000000115 -0.000000714 0.000002596 6 7 -0.000000081 -0.000000313 -0.000001320 7 7 -0.000000146 0.000000386 0.000003503 8 7 -0.000000135 -0.000001004 0.000004882 9 7 -0.000000387 0.000002050 -0.000000545 10 6 -0.000000056 0.000000055 0.000000126 11 6 0.000000119 -0.000000379 -0.000001424 12 6 0.000000161 -0.000001197 0.000001255 13 6 -0.000000060 0.000000326 0.000000380 14 6 -0.000000122 0.000000990 -0.000002378 15 6 0.000000271 -0.000000806 -0.000001688 16 6 0.000000231 -0.000000606 -0.000000293 17 6 -0.000000350 0.000001714 0.000000487 18 6 0.000000442 -0.000000960 -0.000001325 19 6 -0.000000032 -0.000000461 -0.000000120 20 6 -0.000000336 0.000002037 0.000000504 21 6 0.000000052 -0.000001504 0.000003504 22 6 0.000000454 -0.000002489 -0.000001902 23 6 -0.000000186 0.000000874 0.000000477 24 6 0.000000068 -0.000000409 -0.000001299 25 6 -0.000000078 0.000000142 0.000004539 26 6 0.000000212 -0.000001136 -0.000001593 27 6 -0.000000145 0.000000971 -0.000000765 28 6 0.000000186 -0.000000461 -0.000001507 29 6 -0.000000284 0.000001644 -0.000000646 30 6 -0.000000119 0.000000848 -0.000000818 31 6 -0.000000223 0.000001589 -0.000000766 32 1 0.000000267 -0.000001184 -0.000001730 33 1 0.000000196 -0.000001272 0.000001233 34 1 0.000000383 -0.000002103 0.000000905 35 1 -0.000000249 0.000001768 -0.000002151 36 1 -0.000000171 0.000001358 -0.000002430 37 1 0.000000036 0.000000594 -0.000003568 38 1 -0.000000332 0.000001377 0.000001561 39 1 -0.000000526 0.000002581 0.000000690 40 1 0.000000276 -0.000001294 -0.000000230 41 1 -0.000000593 0.000003081 0.000000789 42 1 0.000000370 -0.000002626 0.000003238 43 1 0.000000674 -0.000003323 -0.000001989 44 1 -0.000000432 0.000001102 0.000005459 45 1 0.000000504 -0.000002215 -0.000001974 46 1 -0.000000284 0.000001583 -0.000000600 47 1 0.000000257 -0.000001099 -0.000001631 48 1 -0.000000499 0.000002722 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005459 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000041 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 3.41D-11 DEPred=-1.73D-11 R=-1.97D+00 Trust test=-1.97D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.89016427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30143 R2 3.24360 -0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62596 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 0.00000 -0.00000 -0.00000 2.61532 R35 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 -0.00000 0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 -0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 0.00000 0.00000 1.94247 A26 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 -0.00000 0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 -0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89635 A35 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 0.00000 0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 -0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 -0.00000 0.00000 -0.00000 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3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.533970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743835 2.565067 2 9 0 -3.543916 -1.092377 1.743312 3 9 0 -7.012261 -1.094046 -1.394654 4 8 0 -0.864934 0.257831 -1.278704 5 7 0 -2.114339 2.041054 0.697269 6 7 0 1.541055 -1.028288 0.241962 7 7 0 -1.823938 2.732782 -0.429215 8 7 0 -3.466233 3.759419 0.714465 9 7 0 8.629808 0.991799 -1.645809 10 6 0 -1.554003 -0.222502 -0.148054 11 6 0 -0.891254 -1.574426 0.258632 12 6 0 -1.417104 0.803485 1.000073 13 6 0 -3.033840 -0.459024 -0.479762 14 6 0 -0.807068 -2.534095 -0.932200 15 6 0 0.474438 -1.399998 0.874071 16 6 0 -3.958613 -0.880201 0.471247 17 6 0 -3.520147 -0.263897 -1.771321 18 6 0 2.646801 -0.984816 1.067097 19 6 0 -5.295198 -1.101237 0.199450 20 6 0 -4.854829 -0.472610 -2.096980 21 6 0 -3.095992 2.667824 1.360329 22 6 0 2.403130 -1.339577 2.362628 23 6 0 -5.719286 -0.887640 -1.100512 24 6 0 3.942757 -0.568978 0.499847 25 6 0 -2.662305 3.750473 -0.374525 26 6 0 5.123744 -0.629136 1.248035 27 6 0 4.000761 -0.101209 -0.816936 28 6 0 6.329858 -0.228350 0.701858 29 6 0 5.202470 0.301218 -1.373883 30 6 0 6.374304 0.240237 -0.615014 31 6 0 7.622246 0.655956 -1.185736 32 1 0 -1.536908 -2.014337 1.022454 33 1 0 -0.359600 1.030090 1.143002 34 1 0 -1.830294 0.414706 1.928988 35 1 0 -0.148697 -2.126438 -1.698756 36 1 0 -1.794595 -2.698530 -1.367329 37 1 0 -0.410365 -3.498503 -0.607867 38 1 0 -1.055014 1.212113 -1.357855 39 1 0 -2.820807 0.053027 -2.534424 40 1 0 -5.976132 -1.427349 0.974988 41 1 0 -5.224460 -0.319190 -3.103419 42 1 0 -3.498477 2.302289 2.294172 43 1 0 3.089276 -1.380423 3.194720 44 1 0 -2.688800 4.508211 -1.144570 45 1 0 5.108284 -0.998635 2.266771 46 1 0 3.087371 -0.056747 -1.396392 47 1 0 7.239442 -0.279329 1.288866 48 1 0 5.237956 0.664027 -2.394603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417494 0.000000 3 F 8.735701 4.677205 0.000000 4 O 4.623910 4.258237 6.295287 0.000000 5 N 5.099319 3.599484 6.180180 2.940300 0.000000 6 N 2.557119 5.302366 8.708734 3.123349 4.794796 7 N 5.968007 4.723351 6.518847 2.786881 1.353435 8 N 7.173871 4.960291 6.370151 4.795894 2.186479 9 N 9.346069 12.807400 15.782526 9.530142 11.046612 10 C 3.869302 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077866 6.358525 2.391915 3.841878 12 C 3.690895 2.944491 6.375039 2.407374 1.452379 13 C 5.021830 2.367145 4.131357 2.419988 2.912263 14 C 3.907872 4.089896 6.386863 2.813940 5.029524 15 C 1.747039 4.122788 7.828881 3.029315 4.309741 16 C 5.222606 1.354675 3.584980 3.732063 3.462103 17 C 6.261439 3.611038 3.609139 2.750460 3.658282 18 C 2.535371 6.228468 9.968431 4.402185 5.653416 19 C 6.520807 2.334648 2.342973 4.864077 4.498853 20 C 7.398283 4.104930 2.352436 4.137920 4.651518 21 C 5.973698 3.806104 6.089233 4.213097 1.340199 22 C 1.716439 5.984314 10.140367 5.146965 5.882994 23 C 7.482402 3.586292 1.341979 4.990850 4.980452 24 C 3.982001 7.607261 11.130015 5.192373 6.598458 25 C 7.103102 5.358701 6.590306 4.030711 2.090724 26 C 4.704289 8.694148 12.429101 6.560135 7.734539 27 C 4.972035 8.028663 11.072765 4.900727 6.654063 28 C 6.077264 9.966071 13.533548 7.478237 8.743836 29 C 6.288566 9.389265 12.294179 6.068306 7.800795 30 C 6.761107 10.281472 13.475469 7.269619 8.776223 31 C 8.190991 11.675580 14.740249 8.497021 10.013256 32 H 2.769559 2.323301 6.055479 3.302972 4.109181 33 H 3.307894 3.873643 7.430313 2.591603 2.073604 34 H 3.421683 2.289602 6.338431 3.353478 2.059810 35 H 4.373716 4.944151 6.947432 2.524713 5.193523 36 H 4.778748 3.913558 5.458860 3.100353 5.179619 37 H 3.806123 4.597459 7.070040 3.842746 5.940842 38 H 5.232141 4.595928 6.388154 0.976243 2.456186 39 H 6.478036 4.487078 4.492564 2.333285 3.859429 40 H 6.916149 2.572587 2.607654 5.834664 5.198114 41 H 8.356036 5.187760 2.591623 4.761094 5.448747 42 H 5.871215 3.439370 6.122842 4.886798 2.129362 43 H 2.452215 6.796233 11.098892 6.191217 6.709797 44 H 8.040914 6.359063 7.080970 4.627117 3.131971 45 H 4.434235 8.668527 12.661861 7.058925 7.991829 46 H 4.900543 7.409739 10.152760 3.966550 5.986816 47 H 6.776526 10.823511 14.525016 8.518325 9.655433 48 H 7.110700 9.865524 12.416059 6.217354 8.093955 6 7 8 9 10 6 N 0.000000 7 N 5.091100 0.000000 8 N 6.943942 2.249249 0.000000 9 N 7.608867 10.667330 12.631105 0.000000 10 C 3.221923 2.980876 4.500695 10.364739 0.000000 11 C 2.492925 4.460389 5.940387 10.043059 1.559592 12 C 3.561015 2.435275 3.608053 10.391178 1.545828 13 C 4.666327 3.413802 4.405498 11.811233 1.534891 14 C 3.026515 5.387672 7.027872 10.099297 2.552696 15 C 1.294373 4.905197 6.494147 8.864567 2.558478 16 C 5.506437 4.292006 4.672009 12.901730 2.568706 17 C 5.500306 3.695735 4.729600 12.215315 2.549987 18 C 1.380367 6.003915 7.746051 6.860265 4.438972 19 C 6.836774 5.210045 5.218844 14.201816 3.858688 20 C 6.832771 4.716172 5.267114 13.571421 3.841395 21 C 6.034418 2.196545 1.321286 12.220488 3.606513 22 C 2.310259 6.499739 7.947680 7.763659 4.817706 23 C 7.384752 5.360208 5.474080 14.481924 4.324253 24 C 2.458788 6.709660 8.583368 5.385937 5.545646 25 C 6.394126 1.319677 1.353617 11.693514 4.130878 26 C 3.742614 7.898477 9.660839 4.826412 6.834231 27 C 2.833883 6.489141 8.544334 4.828019 5.596206 28 C 4.876888 8.748258 10.576665 3.505720 7.929543 29 C 4.217168 7.495019 9.563826 3.506777 6.886717 30 C 5.069898 8.570792 10.535100 2.591270 7.955516 31 C 6.469612 9.701336 11.670330 1.157428 9.276423 32 H 3.324954 4.972411 6.095360 10.932457 2.140340 33 H 2.943005 2.741407 4.157409 9.412140 2.159262 34 H 4.036618 3.306756 3.916435 11.069144 2.190085 35 H 2.797782 5.294354 7.174469 9.316027 2.829229 36 H 4.062769 5.511811 6.988086 11.061838 2.770420 37 H 3.260708 6.392106 7.985257 10.147161 3.500217 38 H 3.783965 1.940631 4.073973 9.691606 1.941837 39 H 5.282368 3.550597 4.970835 11.523347 2.715782 40 H 7.563377 6.043111 5.768018 15.035103 4.718909 41 H 7.580673 5.294285 5.856848 13.992286 4.713363 42 H 6.379748 3.225871 2.149358 12.819366 4.014974 43 H 3.352576 7.361456 8.691624 7.730178 5.837376 44 H 7.104011 2.100445 2.149675 11.862853 4.965929 45 H 4.101933 8.321509 9.928296 5.627721 7.128803 46 H 2.453404 5.730432 7.872011 5.646262 4.809176 47 H 5.841966 9.704096 11.456566 3.487292 8.910255 48 H 4.845873 7.616616 9.747341 3.488952 7.208580 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525870 2.529363 0.000000 14 C 1.531709 3.904518 3.077195 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825867 4.481562 17 C 3.570613 3.639055 1.393806 3.635756 4.923976 18 C 3.676832 4.440477 5.910915 4.280966 2.220089 19 C 4.429687 4.394153 2.446938 4.845309 5.816621 20 C 4.740552 4.799803 2.435483 4.689435 6.171570 21 C 4.906250 2.534604 3.628634 6.128199 5.434299 22 C 3.915983 4.587315 6.198000 4.752698 2.437069 23 C 5.062493 5.077512 2.789384 5.183534 6.521020 24 C 4.943356 5.555356 7.045894 5.336036 3.586066 25 C 5.647305 3.482067 4.227172 6.576374 6.158369 26 C 6.168686 6.700490 8.340287 6.599759 4.727591 27 C 5.221018 5.785607 7.051761 5.389568 4.120839 28 C 7.358861 7.821063 9.440777 7.676088 5.973973 29 C 6.581537 7.050298 8.319509 6.659478 5.504700 30 C 7.539536 7.976954 9.435064 7.705170 6.302076 31 C 8.918548 9.301041 10.737492 9.016321 7.717571 32 H 1.092618 2.820457 2.629915 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148506 2.583268 34 H 2.761979 1.088466 2.830902 4.234243 3.117338 35 H 2.165059 4.180548 3.548276 1.089608 2.745078 36 H 2.173335 4.243960 2.709038 1.091597 3.443627 37 H 2.164290 4.701712 4.017146 1.092085 2.717120 38 H 3.225624 2.420312 2.734868 3.778457 3.760830 39 H 3.764697 3.876370 2.128195 3.649036 4.958605 40 H 5.137195 5.075626 3.422139 5.619739 6.451417 41 H 5.626338 5.709204 3.420811 5.397532 7.033208 42 H 5.096072 2.872842 3.941503 6.406541 5.613170 43 H 4.950037 5.467484 7.200232 5.791712 3.496165 44 H 6.496046 4.465613 5.023390 7.292468 6.999137 45 H 6.352843 6.887151 8.609809 6.898003 4.855227 46 H 4.568579 5.174295 6.202520 4.638899 3.713050 47 H 8.297402 8.728784 10.425961 8.646585 6.869733 48 H 7.043972 7.472154 8.564488 6.993491 6.134780 16 17 18 19 20 16 C 0.000000 17 C 2.366684 0.000000 18 C 6.633060 6.826975 0.000000 19 C 1.381735 2.781346 7.990101 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758067 4.310700 6.812301 4.515526 4.990874 22 C 6.652828 7.302865 1.365149 8.000025 8.562576 23 C 2.360180 2.382279 8.642881 1.383970 1.382927 24 C 7.907548 7.806805 1.474515 9.258150 9.173347 25 C 4.882508 4.336138 7.258640 5.549835 5.060478 26 C 9.118971 9.163338 2.508882 10.482211 10.525471 27 C 8.100486 7.582966 2.482649 9.404677 8.955330 28 C 10.311679 10.155810 3.777638 11.668602 11.532145 29 C 9.419432 8.749935 3.760813 10.707161 10.112910 30 C 10.450097 9.974536 4.269020 11.774557 11.348912 31 C 11.799223 11.195622 5.702845 13.109799 12.561107 32 H 2.730338 3.847396 4.308751 3.954216 4.807950 33 H 4.129571 4.489626 3.619952 5.458294 5.741313 34 H 2.886440 4.124123 4.769266 4.158719 5.113077 35 H 4.558232 3.852402 4.094882 5.580385 5.004139 36 H 3.371892 3.011341 5.346891 4.154559 3.853847 37 H 4.539830 4.635412 4.297720 5.500930 5.579135 38 H 4.019239 2.902833 4.940681 5.075032 4.221752 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634772 1.082349 3.406734 41 H 3.833450 2.163846 8.932694 3.394929 1.083091 42 H 3.696352 4.807703 7.076385 4.381787 5.368609 43 H 7.572335 8.342222 2.208861 8.907805 9.588275 44 H 5.766998 4.884359 7.970788 6.329740 5.514285 45 H 9.243730 9.554886 2.738303 10.607393 10.889566 46 H 7.335669 6.621387 2.669118 8.596809 7.983877 47 H 11.243931 11.186320 4.651800 12.608710 12.560760 48 H 9.755747 8.829150 4.627757 10.990568 10.160946 21 22 23 24 25 21 C 0.000000 22 C 6.877807 0.000000 23 C 5.057543 8.841449 0.000000 24 C 7.794954 2.536578 9.798865 0.000000 25 C 2.090439 7.685002 5.602168 7.940342 0.000000 26 C 8.857010 3.024695 11.097467 1.399334 9.079441 27 C 7.922875 3.767706 9.755932 1.398602 7.708933 28 C 9.882716 4.405925 12.201027 2.419729 9.891847 29 C 9.052139 4.948740 10.989671 2.419708 8.645853 30 C 9.974051 5.208876 12.155770 2.794668 9.697418 31 C 11.198692 6.619079 13.430801 4.228510 10.770612 32 H 4.946468 4.216073 4.823765 5.691126 6.037475 33 H 3.196443 3.838683 6.118601 4.634753 3.873735 34 H 2.646112 4.602981 5.098846 6.028117 4.138328 35 H 6.405428 4.860640 5.737942 4.898932 6.527626 36 H 6.158857 5.777563 4.330555 6.398323 6.582417 37 H 7.007852 4.626074 5.936661 5.362725 7.594297 38 H 3.697731 5.684354 5.121584 5.621481 3.161265 39 H 4.699149 7.294518 3.367809 7.439051 4.285020 40 H 5.021368 8.493838 2.159851 9.967292 6.293844 41 H 5.777343 9.439227 2.140006 9.853111 5.529346 42 H 1.080589 6.935189 5.160573 8.175313 3.149344 43 H 7.616485 1.079278 9.812370 2.940954 8.493897 44 H 3.134860 8.510277 6.188780 8.512315 1.080665 45 H 9.031872 2.728239 11.339629 2.159880 9.482222 46 H 7.297725 4.030394 8.850713 2.142379 6.971220 47 H 10.747652 5.066261 13.191202 3.402144 10.819001 48 H 9.357853 5.889135 11.141969 3.402306 8.719002 26 27 28 29 30 26 C 0.000000 27 C 2.409128 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140782 8.073323 7.518208 8.387592 33 H 5.729845 4.912631 6.821079 6.148381 7.004281 34 H 7.064839 6.465870 8.276923 7.770561 8.591730 35 H 6.222871 4.700762 7.165010 5.885070 7.023190 36 H 7.680230 6.374571 8.740141 7.612979 8.713969 37 H 6.504153 5.571656 7.605254 6.821187 7.746611 38 H 6.953985 5.251502 7.800877 6.323456 7.529351 39 H 8.825431 7.036146 9.710168 8.110576 9.395172 40 H 11.131888 10.222917 12.367279 11.552761 12.563528 41 H 11.230162 9.506852 12.165141 10.587591 11.875878 42 H 9.166807 8.467253 10.273060 9.652223 10.497011 43 H 2.914288 4.308198 4.247706 5.307131 5.285076 44 H 9.651567 8.130457 10.352802 8.945587 10.031744 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323032 3.266363 0.000000 34 H 9.955412 2.609240 1.777474 0.000000 35 H 8.269974 3.056907 4.252498 4.737691 0.000000 36 H 9.998122 2.499117 4.718430 4.534228 1.773728 37 H 9.061805 2.475842 4.855541 4.874940 1.772307 38 H 8.696768 4.038326 2.602118 3.469907 3.476140 39 H 10.547030 4.309730 4.531629 4.586281 3.548039 40 H 13.925687 4.478115 6.132917 4.635866 6.449545 41 H 13.025601 5.787434 6.596933 6.114253 5.567998 42 H 11.768205 4.909000 3.577182 2.545420 6.839454 43 H 6.624429 5.149968 4.681331 5.387647 5.914991 44 H 11.007235 6.968966 4.770271 5.190431 7.125856 45 H 4.580118 6.836560 5.939389 7.089111 6.680808 46 H 4.595369 5.573772 4.417165 5.955153 3.853204 47 H 2.673005 8.950171 7.712412 9.118748 8.180606 48 H 2.673250 8.046658 6.631838 8.289497 6.106302 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979975 4.813311 0.000000 39 H 3.160109 4.704808 2.417814 0.000000 40 H 4.958589 6.145964 6.051968 4.946065 0.000000 41 H 4.520978 6.285803 4.772439 2.497969 4.292602 42 H 6.427907 7.183833 4.527284 5.369707 4.667892 43 H 6.811893 5.585107 6.679994 8.355056 9.333329 44 H 7.265421 8.341870 3.684970 4.668810 7.108442 45 H 7.984113 6.705846 7.484087 9.328877 11.167666 46 H 5.550986 4.970072 4.332533 6.017785 9.468319 47 H 9.722229 8.513533 8.833320 10.767387 13.269057 48 H 7.862496 7.240346 6.401305 8.083101 11.894694 41 42 43 44 45 41 H 0.000000 42 H 6.243810 0.000000 43 H 10.483844 7.600779 0.000000 44 H 5.794003 4.164927 9.321567 0.000000 45 H 11.664742 9.218090 2.254605 10.136919 0.000000 46 H 8.489367 7.909406 4.778120 7.366574 4.288357 47 H 13.215242 11.089559 4.697720 11.287699 2.452659 48 H 10.532392 10.049566 6.327490 8.897966 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747192 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4855434974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000001 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2426 768. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000449 -0.000002652 -0.000002161 2 9 0.000000309 -0.000001986 -0.000000488 3 9 -0.000000165 0.000001169 0.000000377 4 8 -0.000000179 0.000001172 0.000000462 5 7 0.000000086 -0.000001246 0.000003061 6 7 0.000000456 0.000000166 -0.000001323 7 7 -0.000000332 0.000000338 0.000003170 8 7 0.000000188 -0.000000862 0.000004500 9 7 -0.000000312 0.000002122 -0.000000650 10 6 -0.000000020 0.000000177 0.000000233 11 6 0.000000066 -0.000000318 -0.000001350 12 6 0.000000154 -0.000000955 0.000001254 13 6 -0.000000168 0.000000421 -0.000000177 14 6 0.000000010 0.000000790 -0.000002634 15 6 0.000000184 -0.000001335 -0.000001052 16 6 -0.000000173 -0.000000813 0.000000294 17 6 -0.000000314 0.000001740 0.000000603 18 6 -0.000000171 -0.000001387 -0.000001769 19 6 0.000000490 -0.000000428 0.000000294 20 6 -0.000000509 0.000001997 0.000000643 21 6 0.000000364 -0.000001899 0.000003578 22 6 0.000000646 -0.000002331 -0.000001607 23 6 -0.000000252 0.000001024 -0.000000162 24 6 0.000000258 -0.000000340 -0.000001260 25 6 -0.000000526 0.000000798 0.000004743 26 6 0.000000476 -0.000001119 -0.000001533 27 6 -0.000000178 0.000001116 -0.000001082 28 6 0.000000052 -0.000000652 -0.000001091 29 6 -0.000000341 0.000001620 -0.000000543 30 6 -0.000000136 0.000000984 -0.000001215 31 6 -0.000000382 0.000001463 -0.000000521 32 1 0.000000365 -0.000001096 -0.000001799 33 1 0.000000165 -0.000001241 0.000001302 34 1 0.000000352 -0.000002235 0.000000866 35 1 -0.000000254 0.000001828 -0.000002129 36 1 -0.000000131 0.000001401 -0.000002398 37 1 -0.000000041 0.000000664 -0.000003506 38 1 -0.000000318 0.000001369 0.000001690 39 1 -0.000000452 0.000002540 0.000000760 40 1 0.000000186 -0.000001324 -0.000000262 41 1 -0.000000648 0.000003067 0.000000772 42 1 0.000000350 -0.000002548 0.000003230 43 1 0.000000730 -0.000003264 -0.000002023 44 1 -0.000000351 0.000001073 0.000005378 45 1 0.000000469 -0.000002244 -0.000002021 46 1 -0.000000226 0.000001588 -0.000000527 47 1 0.000000297 -0.000001108 -0.000001647 48 1 -0.000000521 0.000002757 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005378 RMS 0.000001488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000083 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -5.82D-11 DEPred=-2.53D-11 R= 2.30D+00 Trust test= 2.30D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-6.67633980D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30143 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62596 0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61532 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 -0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 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0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.673010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743845 2.565067 2 9 0 -3.543915 -1.092368 1.743319 3 9 0 -7.012268 -1.094047 -1.394638 4 8 0 -0.864935 0.257809 -1.278715 5 7 0 -2.114326 2.041053 0.697250 6 7 0 1.541050 -1.028291 0.241965 7 7 0 -1.823933 2.732766 -0.429247 8 7 0 -3.466188 3.759443 0.714454 9 7 0 8.629794 0.991839 -1.645794 10 6 0 -1.554004 -0.222512 -0.148060 11 6 0 -0.891258 -1.574436 0.258634 12 6 0 -1.417098 0.803481 1.000060 13 6 0 -3.033843 -0.459032 -0.479762 14 6 0 -0.807072 -2.534110 -0.932194 15 6 0 0.474435 -1.400008 0.874073 16 6 0 -3.958615 -0.880198 0.471253 17 6 0 -3.520152 -0.263912 -1.771321 18 6 0 2.646796 -0.984821 1.067098 19 6 0 -5.295201 -1.101232 0.199461 20 6 0 -4.854836 -0.472623 -2.096975 21 6 0 -3.095956 2.667847 1.360322 22 6 0 2.403127 -1.339583 2.362630 23 6 0 -5.719292 -0.887643 -1.100502 24 6 0 3.942750 -0.568976 0.499850 25 6 0 -2.662281 3.750474 -0.374551 26 6 0 5.123744 -0.629179 1.248023 27 6 0 4.000746 -0.101155 -0.816915 28 6 0 6.329857 -0.228383 0.701850 29 6 0 5.202453 0.301282 -1.373858 30 6 0 6.374294 0.240258 -0.615004 31 6 0 7.622234 0.655987 -1.185722 32 1 0 -1.536914 -2.014342 1.022457 33 1 0 -0.359593 1.030081 1.142988 34 1 0 -1.830290 0.414710 1.928977 35 1 0 -0.148692 -2.126462 -1.698747 36 1 0 -1.794597 -2.698537 -1.367330 37 1 0 -0.410381 -3.498521 -0.607854 38 1 0 -1.055014 1.212092 -1.357873 39 1 0 -2.820813 0.053002 -2.534428 40 1 0 -5.976135 -1.427336 0.975002 41 1 0 -5.224470 -0.319210 -3.103415 42 1 0 -3.498431 2.302329 2.294175 43 1 0 3.089274 -1.380425 3.194721 44 1 0 -2.688776 4.508204 -1.144603 45 1 0 5.108290 -0.998723 2.266743 46 1 0 3.087349 -0.056660 -1.396360 47 1 0 7.239448 -0.279397 1.288846 48 1 0 5.237932 0.664132 -2.394564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417493 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623915 4.258239 6.295288 0.000000 5 N 5.099325 3.599488 6.180184 2.940301 0.000000 6 N 2.557119 5.302362 8.708733 3.123345 4.794781 7 N 5.968017 4.723349 6.518841 2.786878 1.353436 8 N 7.173873 4.960310 6.370189 4.795902 2.186479 9 N 9.346067 12.807388 15.782525 9.530132 11.046574 10 C 3.869305 2.879880 5.666231 1.408512 2.480370 11 C 2.834293 3.077867 6.358525 2.391914 3.841879 12 C 3.690901 2.944492 6.375039 2.407375 1.452379 13 C 5.021832 2.367145 4.131356 2.419989 2.912266 14 C 3.907869 4.089902 6.386869 2.813936 5.029524 15 C 1.747038 4.122786 7.828881 3.029318 4.309739 16 C 5.222605 1.354674 3.584979 3.732064 3.462107 17 C 6.261441 3.611038 3.609139 2.750460 3.658286 18 C 2.535371 6.228463 9.968430 4.402184 5.653404 19 C 6.520805 2.334647 2.342973 4.864077 4.498857 20 C 7.398284 4.104931 2.352436 4.137921 4.651522 21 C 5.973699 3.806123 6.089265 4.213105 1.340199 22 C 1.716439 5.984311 10.140366 5.146968 5.882990 23 C 7.482401 3.586292 1.341978 4.990851 4.980456 24 C 3.982000 7.607254 11.130013 5.192370 6.598438 25 C 7.103109 5.358709 6.590322 4.030716 2.090725 26 C 4.704288 8.694147 12.429101 6.560140 7.734543 27 C 4.972034 8.028649 11.072762 4.900711 6.654010 28 C 6.077262 9.966068 13.533548 7.478239 8.743831 29 C 6.288565 9.389250 12.294177 6.068290 7.800740 30 C 6.761106 10.281462 13.475468 7.269613 8.776192 31 C 8.190988 11.675569 14.740248 8.497014 10.013221 32 H 2.769560 2.323302 6.055476 3.302971 4.109184 33 H 3.307899 3.873642 7.430313 2.591605 2.073604 34 H 3.421689 2.289599 6.338427 3.353478 2.059810 35 H 4.373707 4.944159 6.947449 2.524713 5.193524 36 H 4.778749 3.913570 5.458867 3.100339 5.179617 37 H 3.806120 4.597459 7.070038 3.842744 5.940842 38 H 5.232147 4.595928 6.388153 0.976243 2.456185 39 H 6.478037 4.487078 4.492565 2.333284 3.859431 40 H 6.916148 2.572587 2.607652 5.834665 5.198119 41 H 8.356037 5.187761 2.591623 4.761095 5.448751 42 H 5.871215 3.439401 6.122889 4.886809 2.129362 43 H 2.452216 6.796230 11.098890 6.191220 6.709793 44 H 8.040921 6.359069 7.080982 4.627120 3.131972 45 H 4.434232 8.668530 12.661861 7.058935 7.991854 46 H 4.900542 7.409719 10.152755 3.966521 5.986737 47 H 6.776525 10.823511 14.525018 8.518332 9.655442 48 H 7.110699 9.865506 12.416056 6.217331 8.093882 6 7 8 9 10 6 N 0.000000 7 N 5.091089 0.000000 8 N 6.943924 2.249248 0.000000 9 N 7.608866 10.667297 12.631040 0.000000 10 C 3.221918 2.980872 4.500705 10.364728 0.000000 11 C 2.492925 4.460387 5.940395 10.043059 1.559592 12 C 3.561002 2.435277 3.608054 10.391152 1.545828 13 C 4.666325 3.413797 4.405520 11.811227 1.534892 14 C 3.026519 5.387666 7.027884 10.099305 2.552696 15 C 1.294373 4.905197 6.494145 8.864567 2.558479 16 C 5.506434 4.292002 4.672034 12.901722 2.568707 17 C 5.500306 3.695728 4.729628 12.215312 2.549987 18 C 1.380366 6.003909 7.746029 6.860264 4.438969 19 C 6.836772 5.210040 5.218876 14.201809 3.858688 20 C 6.832771 4.716165 5.267149 13.571420 3.841396 21 C 6.034400 2.196545 1.321286 12.220431 3.606523 22 C 2.310260 6.499742 7.947667 7.763656 4.817706 23 C 7.384751 5.360202 5.474116 14.481921 4.324253 24 C 2.458788 6.709647 8.583334 5.385936 5.545640 25 C 6.394113 1.319677 1.353617 11.693463 4.130883 26 C 3.742612 7.898489 9.660830 4.826412 6.834233 27 C 2.833886 6.489089 8.544262 4.828018 5.596190 28 C 4.876887 8.748262 10.576645 3.505721 7.929543 29 C 4.217170 7.494966 9.563748 3.506776 6.886701 30 C 5.069898 8.570767 10.535047 2.591270 7.955508 31 C 6.469612 9.701306 11.670271 1.157428 9.276413 32 H 3.324955 4.972410 6.095372 10.932457 2.140340 33 H 2.942988 2.741414 4.157402 9.412111 2.159262 34 H 4.036607 3.306757 3.916436 11.069120 2.190084 35 H 2.797779 5.294352 7.174482 9.316029 2.829232 36 H 4.062769 5.511798 6.988100 11.061841 2.770416 37 H 3.260722 6.392102 7.985267 10.147186 3.500216 38 H 3.783958 1.940627 4.073978 9.691589 1.941836 39 H 5.282366 3.550590 4.970860 11.523344 2.715781 40 H 7.563375 6.043107 5.768050 15.035096 4.718910 41 H 7.580674 5.294278 5.856884 13.992288 4.713364 42 H 6.379730 3.225871 2.149358 12.819304 4.014988 43 H 3.352576 7.361459 8.691608 7.730173 5.837377 44 H 7.103997 2.100444 2.149676 11.862800 4.965932 45 H 4.101927 8.321544 9.928314 5.627722 7.128810 46 H 2.453409 5.730349 7.871914 5.646260 4.809150 47 H 5.841964 9.704115 11.456561 3.487293 8.910260 48 H 4.845876 7.616539 9.747238 3.488950 7.208558 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077199 0.000000 15 C 1.508080 2.906739 3.876380 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825874 4.481562 17 C 3.570613 3.639055 1.393805 3.635758 4.923977 18 C 3.676831 4.440468 5.910913 4.280966 2.220089 19 C 4.429688 4.394152 2.446938 4.845316 5.816620 20 C 4.740553 4.799803 2.435483 4.689439 6.171572 21 C 4.906258 2.534603 3.628656 6.128212 5.434296 22 C 3.915984 4.587313 6.198000 4.752698 2.437069 23 C 5.062494 5.077512 2.789383 5.183540 6.521021 24 C 4.943356 5.555341 7.045891 5.336039 3.586066 25 C 5.647309 3.482068 4.227182 6.576379 6.158369 26 C 6.168683 6.700494 8.340289 6.599749 4.727589 27 C 5.221021 5.785568 7.051750 5.389589 4.120841 28 C 7.358859 7.821060 9.440778 7.676082 5.973972 29 C 6.581540 7.050259 8.319499 6.659498 5.504702 30 C 7.539536 7.976932 9.435059 7.705177 6.302076 31 C 8.918548 9.301017 10.737487 9.016329 7.717571 32 H 1.092618 2.820459 2.629914 2.150230 2.108304 33 H 2.801474 1.090914 3.464447 4.148503 2.583263 34 H 2.761979 1.088466 2.830899 4.234243 3.117335 35 H 2.165059 4.180548 3.548287 1.089608 2.745073 36 H 2.173335 4.243957 2.709038 1.091597 3.443627 37 H 2.164289 4.701711 4.017145 1.092084 2.717124 38 H 3.225623 2.420312 2.734867 3.778452 3.760832 39 H 3.764695 3.876369 2.128194 3.649035 4.958606 40 H 5.137197 5.075628 3.422139 5.619747 6.451417 41 H 5.626339 5.709205 3.420811 5.397536 7.033211 42 H 5.096085 2.872843 3.941534 6.406560 5.613167 43 H 4.950038 5.467483 7.200233 5.791712 3.496165 44 H 6.496049 4.465615 5.023397 7.292469 6.999137 45 H 6.352836 6.887170 8.609814 6.897980 4.855222 46 H 4.568585 5.174236 6.202503 4.638936 3.713055 47 H 8.297400 8.728792 10.425965 8.646573 6.869731 48 H 7.043977 7.472102 8.564474 6.993522 6.134784 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633056 6.826975 0.000000 19 C 1.381734 2.781346 7.990098 0.000000 20 C 2.750478 1.389601 8.157707 2.421299 0.000000 21 C 3.758092 4.310725 6.812280 4.515555 4.990903 22 C 6.652827 7.302867 1.365150 8.000023 8.562577 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907544 7.806804 1.474515 9.258146 9.173348 25 C 4.882519 4.336151 7.258627 5.549847 5.060493 26 C 9.118971 9.163341 2.508882 10.482211 10.525474 27 C 8.100476 7.582960 2.482650 9.404669 8.955326 28 C 10.311678 10.155812 3.777637 11.668600 11.532148 29 C 9.419422 8.749930 3.760813 10.707153 10.112907 30 C 10.450090 9.974534 4.269019 11.774552 11.348912 31 C 11.799216 11.195620 5.702844 13.109793 12.561108 32 H 2.730338 3.847393 4.308751 3.954215 4.807948 33 H 4.129571 4.489627 3.619939 5.458294 5.741315 34 H 2.886436 4.124120 4.769258 4.158715 5.113074 35 H 4.558244 3.852416 4.094874 5.580398 5.004155 36 H 3.371901 3.011337 5.346890 4.154569 3.853848 37 H 4.539829 4.635410 4.297730 5.500929 5.579133 38 H 4.019239 2.902833 4.940678 5.075031 4.221752 39 H 3.346577 1.082517 6.628937 3.863807 2.145903 40 H 2.150235 3.863638 8.634769 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696390 4.807736 7.076361 4.381831 5.368649 43 H 7.572334 8.342223 2.208861 8.907803 9.588276 44 H 5.767006 4.884368 7.970776 6.329749 5.514296 45 H 9.243733 9.554891 2.738302 10.607393 10.889569 46 H 7.335653 6.621377 2.669119 8.596797 7.983871 47 H 11.243933 11.186325 4.651800 12.608711 12.560765 48 H 9.755734 8.829141 4.627757 10.990558 10.160942 21 22 23 24 25 21 C 0.000000 22 C 6.877793 0.000000 23 C 5.057574 8.841449 0.000000 24 C 7.794922 2.536577 9.798863 0.000000 25 C 2.090439 7.684998 5.602182 7.940319 0.000000 26 C 8.857001 3.024695 11.097468 1.399334 9.079444 27 C 7.922809 3.767704 9.755927 1.398603 7.708869 28 C 9.882696 4.405923 12.201028 2.419729 9.891840 29 C 9.052069 4.948738 10.989667 2.419707 8.645784 30 C 9.974003 5.208874 12.155768 2.794667 9.697378 31 C 11.198639 6.619076 13.430799 4.228509 10.770566 32 H 4.946480 4.216075 4.823763 5.691126 6.037481 33 H 3.196435 3.838679 6.118602 4.634734 3.873736 34 H 2.646112 4.602980 5.098843 6.028104 4.138329 35 H 6.405440 4.860631 5.737957 4.898927 6.527633 36 H 6.158872 5.777564 4.330562 6.398323 6.582418 37 H 7.007862 4.626080 5.936659 5.362741 7.594301 38 H 3.697736 5.684357 5.121583 5.621474 3.161268 39 H 4.699169 7.294519 3.367809 7.439051 4.285032 40 H 5.021398 8.493836 2.159851 9.967288 6.293857 41 H 5.777372 9.439229 2.140006 9.853113 5.529361 42 H 1.080589 6.935171 5.160618 8.175278 3.149344 43 H 7.616468 1.079278 9.812370 2.940952 8.493892 44 H 3.134861 8.510275 6.188791 8.512292 1.080665 45 H 9.031887 2.728239 11.339630 2.159879 9.482251 46 H 7.297636 4.030391 8.850705 2.142379 6.971127 47 H 10.747647 5.066261 13.191204 3.402144 10.819010 48 H 9.357763 5.889133 11.141963 3.402305 8.718906 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420775 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806903 6.140785 8.073322 7.518212 8.387593 33 H 5.729848 4.912582 6.821076 6.148334 7.004255 34 H 7.064843 6.465835 8.276921 7.770526 8.591710 35 H 6.222852 4.700779 7.164995 5.885086 7.023190 36 H 7.680219 6.374586 8.740133 7.612993 8.713971 37 H 6.504148 5.571699 7.605257 6.821229 7.746633 38 H 6.953993 5.251472 7.800881 6.323426 7.529338 39 H 8.825434 7.036140 9.710171 8.110571 9.395171 40 H 11.131887 10.222909 12.367277 11.552753 12.563522 41 H 11.230167 9.506852 12.165146 10.587592 11.875880 42 H 9.166792 8.467187 10.273035 9.652152 10.496959 43 H 2.914288 4.308194 4.247703 5.307125 5.285071 44 H 9.651572 8.130392 10.352796 8.945515 10.031704 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386362 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867057 2.145989 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323004 3.266363 0.000000 34 H 9.955389 2.609242 1.777474 0.000000 35 H 8.269976 3.056907 4.252493 4.737690 0.000000 36 H 9.998126 2.499121 4.718424 4.534227 1.773728 37 H 9.061830 2.475839 4.855539 4.874939 1.772308 38 H 8.696753 4.038325 2.602122 3.469906 3.476140 39 H 10.547029 4.309726 4.531630 4.586278 3.548050 40 H 13.925681 4.478115 6.132917 4.635863 6.449559 41 H 13.025604 5.787432 6.596935 6.114251 5.568014 42 H 11.768148 4.909019 3.577171 2.545421 6.839471 43 H 6.624423 5.149970 4.681327 5.387646 5.914982 44 H 11.007188 6.968970 4.770273 5.190432 7.125860 45 H 4.580119 6.836554 5.939412 7.089131 6.680775 46 H 4.595369 5.573778 4.417092 5.955102 3.853242 47 H 2.673004 8.950169 7.712420 9.118755 8.180584 48 H 2.673250 8.046663 6.631777 8.289450 6.106331 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979961 4.813309 0.000000 39 H 3.160096 4.704804 2.417812 0.000000 40 H 4.958602 6.145963 6.051968 4.946065 0.000000 41 H 4.520976 6.285802 4.772439 2.497971 4.292602 42 H 6.427934 7.183849 4.527290 5.369734 4.667938 43 H 6.811895 5.585113 6.679997 8.355057 9.333327 44 H 7.265417 8.341871 3.684972 4.668819 7.108452 45 H 7.984091 6.705820 7.484107 9.328882 11.167667 46 H 5.551014 4.970137 4.332480 6.017774 9.468308 47 H 9.722215 8.513525 8.833332 10.767393 13.269058 48 H 7.862519 7.240403 6.401262 8.083094 11.894684 41 42 43 44 45 41 H 0.000000 42 H 6.243850 0.000000 43 H 10.483846 7.600757 0.000000 44 H 5.794015 4.164927 9.321563 0.000000 45 H 11.664745 9.218099 2.254610 10.136950 0.000000 46 H 8.489365 7.909322 4.778115 7.366477 4.288357 47 H 13.215249 11.089546 4.697719 11.287711 2.452661 48 H 10.532392 10.049477 6.327484 8.897864 4.950725 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747185 0.0627369 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4855746921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1289 581. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000706 -0.000002821 -0.000001710 2 9 0.000000453 -0.000002058 -0.000000211 3 9 -0.000000279 0.000001198 0.000000278 4 8 -0.000000371 0.000001376 0.000000608 5 7 -0.000000120 -0.000000491 0.000002488 6 7 -0.000000035 -0.000000561 -0.000001357 7 7 0.000000059 0.000000548 0.000003401 8 7 -0.000000195 -0.000001093 0.000005071 9 7 -0.000000579 0.000001970 -0.000000412 10 6 -0.000000019 -0.000000049 0.000000078 11 6 0.000000068 -0.000000293 -0.000001509 12 6 0.000000246 -0.000001367 0.000001189 13 6 0.000000024 0.000000344 0.000000529 14 6 -0.000000134 0.000001065 -0.000002311 15 6 0.000000184 -0.000000588 -0.000001753 16 6 0.000000302 -0.000000572 -0.000000426 17 6 -0.000000315 0.000001731 0.000000492 18 6 0.000000567 -0.000000762 -0.000001300 19 6 -0.000000230 -0.000000458 -0.000000312 20 6 -0.000000381 0.000002023 0.000000486 21 6 -0.000000057 -0.000001317 0.000003589 22 6 0.000000431 -0.000002512 -0.000001940 23 6 -0.000000095 0.000000819 0.000000695 24 6 0.000000070 -0.000000433 -0.000001310 25 6 0.000000036 -0.000000209 0.000004515 26 6 -0.000000033 -0.000001150 -0.000001687 27 6 -0.000000209 0.000000850 -0.000000461 28 6 0.000000183 -0.000000458 -0.000001421 29 6 -0.000000387 0.000001638 -0.000000803 30 6 -0.000000279 0.000000767 -0.000000624 31 6 0.000000363 0.000001802 -0.000001126 32 1 0.000000249 -0.000001256 -0.000001697 33 1 0.000000231 -0.000001244 0.000001257 34 1 0.000000365 -0.000002093 0.000000933 35 1 -0.000000257 0.000001749 -0.000002142 36 1 -0.000000171 0.000001334 -0.000002440 37 1 0.000000072 0.000000566 -0.000003589 38 1 -0.000000302 0.000001406 0.000001532 39 1 -0.000000528 0.000002610 0.000000664 40 1 0.000000310 -0.000001288 -0.000000244 41 1 -0.000000571 0.000003094 0.000000794 42 1 0.000000370 -0.000002650 0.000003188 43 1 0.000000644 -0.000003321 -0.000001989 44 1 -0.000000443 0.000001113 0.000005464 45 1 0.000000508 -0.000002160 -0.000001942 46 1 -0.000000295 0.000001548 -0.000000648 47 1 0.000000291 -0.000001038 -0.000001623 48 1 -0.000000446 0.000002692 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005464 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000109 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 4.23D-11 DEPred=-1.67D-11 R=-2.53D+00 Trust test=-2.53D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.69380034D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20301 0.79699 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 -0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 0.00000 -0.00000 2.66170 R6 1.84483 0.00000 -0.00000 0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 0.00000 2.06153 R23 2.05690 0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 -0.00000 0.00000 2.61335 R37 2.04674 -0.00000 -0.00000 0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 -0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 -0.00000 0.00000 2.04582 R47 2.64271 0.00000 -0.00000 0.00000 -0.00000 2.64271 R48 2.04800 0.00000 -0.00000 0.00000 -0.00000 2.04800 R49 2.64075 0.00000 -0.00000 0.00000 0.00000 2.64075 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A36 1.98286 -0.00000 -0.00000 0.00000 -0.00000 1.98286 A37 2.11027 0.00000 -0.00000 0.00000 -0.00000 2.11027 A38 2.18972 -0.00000 0.00000 -0.00000 0.00000 2.18972 A39 2.07788 -0.00000 -0.00000 0.00000 -0.00000 2.07788 A40 2.04404 -0.00000 -0.00000 0.00000 -0.00000 2.04404 A41 2.16126 0.00000 0.00000 -0.00000 0.00000 2.16126 A42 2.13087 -0.00000 -0.00000 0.00000 -0.00000 2.13087 A43 2.05873 0.00000 0.00000 -0.00000 0.00000 2.05873 A44 2.09355 -0.00000 -0.00000 0.00000 -0.00000 2.09355 A45 1.99996 -0.00000 -0.00000 0.00000 -0.00000 1.99996 A46 2.07484 -0.00000 -0.00000 0.00000 -0.00000 2.07484 A47 2.20837 0.00000 0.00000 -0.00000 0.00000 2.20837 A48 2.04485 -0.00000 -0.00000 0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 -0.00000 0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 -0.00000 0.00000 2.12558 A51 2.06758 0.00000 0.00000 -0.00000 0.00000 2.06758 A52 2.12267 -0.00000 -0.00000 0.00000 -0.00000 2.12267 A53 2.09294 0.00000 0.00000 -0.00000 0.00000 2.09294 A54 1.92813 -0.00000 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0.00262 0.00000 0.00000 -0.00000 0.00000 0.00262 D79 0.00162 -0.00000 0.00000 -0.00000 0.00000 0.00162 D80 -3.13980 -0.00000 0.00000 -0.00000 0.00000 -3.13980 D81 -0.00055 -0.00000 0.00000 -0.00000 0.00000 -0.00055 D82 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D83 3.13258 0.00000 0.00000 -0.00000 0.00000 3.13258 D84 -0.00782 0.00000 0.00000 -0.00000 0.00000 -0.00782 D85 0.00188 0.00000 -0.00000 0.00000 -0.00000 0.00187 D86 -3.13368 -0.00000 -0.00000 0.00000 -0.00000 -3.13369 D87 3.13831 0.00000 0.00000 0.00000 0.00000 3.13832 D88 0.00275 0.00000 0.00000 -0.00000 -0.00000 0.00275 D89 -3.03092 -0.00000 -0.00003 -0.00001 -0.00004 -3.03096 D90 0.11139 -0.00000 -0.00003 -0.00001 -0.00004 0.11135 D91 0.11603 -0.00000 -0.00004 -0.00000 -0.00004 0.11599 D92 -3.02485 -0.00000 -0.00004 -0.00000 -0.00004 -3.02489 D93 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D94 0.00160 0.00000 -0.00000 0.00000 -0.00000 0.00160 D95 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D96 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0.00066 D114 -3.13974 -0.00000 -0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 -0.00000 0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 -0.00000 0.00000 -0.00292 D121 0.00176 0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.847978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747303 -1.743836 2.565065 2 9 0 -3.543916 -1.092379 1.743313 3 9 0 -7.012264 -1.094047 -1.394650 4 8 0 -0.864935 0.257825 -1.278707 5 7 0 -2.114336 2.041052 0.697265 6 7 0 1.541053 -1.028289 0.241962 7 7 0 -1.823941 2.732776 -0.429224 8 7 0 -3.466214 3.759430 0.714471 9 7 0 8.629805 0.991807 -1.645805 10 6 0 -1.554004 -0.222505 -0.148057 11 6 0 -0.891256 -1.574429 0.258630 12 6 0 -1.417103 0.803482 1.000069 13 6 0 -3.033842 -0.459027 -0.479763 14 6 0 -0.807068 -2.534098 -0.932202 15 6 0 0.474437 -1.400002 0.874070 16 6 0 -3.958614 -0.880202 0.471248 17 6 0 -3.520150 -0.263900 -1.771322 18 6 0 2.646799 -0.984816 1.067096 19 6 0 -5.295199 -1.101238 0.199452 20 6 0 -4.854832 -0.472612 -2.096979 21 6 0 -3.095977 2.667833 1.360334 22 6 0 2.403128 -1.339576 2.362628 23 6 0 -5.719288 -0.887642 -1.100510 24 6 0 3.942754 -0.568977 0.499847 25 6 0 -2.662298 3.750475 -0.374527 26 6 0 5.123741 -0.629137 1.248036 27 6 0 4.000759 -0.101204 -0.816934 28 6 0 6.329856 -0.228349 0.701860 29 6 0 5.202468 0.301224 -1.373880 30 6 0 6.374302 0.240242 -0.615011 31 6 0 7.622244 0.655962 -1.185732 32 1 0 -1.536910 -2.014341 1.022451 33 1 0 -0.359599 1.030085 1.142999 34 1 0 -1.830295 0.414704 1.928984 35 1 0 -0.148693 -2.126443 -1.698756 36 1 0 -1.794594 -2.698529 -1.367335 37 1 0 -0.410370 -3.498508 -0.607868 38 1 0 -1.055016 1.212108 -1.357860 39 1 0 -2.820810 0.053022 -2.534426 40 1 0 -5.976133 -1.427349 0.974991 41 1 0 -5.224465 -0.319193 -3.103418 42 1 0 -3.498456 2.302304 2.294182 43 1 0 3.089273 -1.380420 3.194720 44 1 0 -2.688794 4.508211 -1.144574 45 1 0 5.108281 -0.998639 2.266770 46 1 0 3.087369 -0.056741 -1.396391 47 1 0 7.239440 -0.279330 1.288868 48 1 0 5.237954 0.664036 -2.394599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417492 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623910 4.258238 6.295288 0.000000 5 N 5.099317 3.599486 6.180182 2.940301 0.000000 6 N 2.557119 5.302365 8.708734 3.123348 4.794792 7 N 5.968008 4.723350 6.518843 2.786879 1.353436 8 N 7.173867 4.960302 6.370172 4.795899 2.186479 9 N 9.346069 12.807397 15.782528 9.530141 11.046604 10 C 3.869301 2.879879 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358525 2.391915 3.841879 12 C 3.690894 2.944491 6.375038 2.407375 1.452379 13 C 5.021829 2.367145 4.131357 2.419989 2.912264 14 C 3.907872 4.089898 6.386866 2.813938 5.029524 15 C 1.747039 4.122787 7.828881 3.029316 4.309740 16 C 5.222604 1.354674 3.584979 3.732063 3.462105 17 C 6.261439 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228466 9.968431 4.402185 5.653412 19 C 6.520805 2.334647 2.342973 4.864077 4.498855 20 C 7.398283 4.104930 2.352436 4.137921 4.651519 21 C 5.973693 3.806115 6.089251 4.213102 1.340199 22 C 1.716439 5.984312 10.140366 5.146965 5.882989 23 C 7.482400 3.586292 1.341979 4.990851 4.980454 24 C 3.982000 7.607259 11.130015 5.192373 6.598452 25 C 7.103101 5.358706 6.590314 4.030714 2.090724 26 C 4.704289 8.694146 12.429101 6.560136 7.734534 27 C 4.972035 8.028662 11.072767 4.900726 6.654056 28 C 6.077263 9.966069 13.533548 7.478237 8.743831 29 C 6.288566 9.389263 12.294181 6.068305 7.800787 30 C 6.761107 10.281469 13.475471 7.269619 8.776216 31 C 8.190990 11.675578 14.740250 8.497021 10.013248 32 H 2.769560 2.323301 6.055478 3.302971 4.109182 33 H 3.307891 3.873642 7.430313 2.591604 2.073604 34 H 3.421682 2.289600 6.338428 3.353478 2.059810 35 H 4.373713 4.944155 6.947440 2.524714 5.193524 36 H 4.778750 3.913563 5.458863 3.100347 5.179618 37 H 3.806125 4.597458 7.070039 3.842745 5.940842 38 H 5.232141 4.595928 6.388153 0.976243 2.456186 39 H 6.478035 4.487078 4.492565 2.333285 3.859430 40 H 6.916147 2.572587 2.607653 5.834664 5.198116 41 H 8.356035 5.187761 2.591623 4.761095 5.448748 42 H 5.871209 3.439389 6.122869 4.886805 2.129362 43 H 2.452215 6.796230 11.098891 6.191217 6.709792 44 H 8.040913 6.359066 7.080976 4.627119 3.131971 45 H 4.434233 8.668524 12.661860 7.058925 7.991825 46 H 4.900544 7.409738 10.152762 3.966548 5.986807 47 H 6.776526 10.823508 14.525016 8.518326 9.655428 48 H 7.110701 9.865523 12.416061 6.217353 8.093946 6 7 8 9 10 6 N 0.000000 7 N 5.091098 0.000000 8 N 6.943936 2.249249 0.000000 9 N 7.608866 10.667326 12.631086 0.000000 10 C 3.221922 2.980874 4.500701 10.364737 0.000000 11 C 2.492925 4.460388 5.940392 10.043059 1.559592 12 C 3.561011 2.435276 3.608053 10.391173 1.545828 13 C 4.666327 3.413799 4.405511 11.811233 1.534891 14 C 3.026516 5.387669 7.027879 10.099298 2.552696 15 C 1.294373 4.905197 6.494146 8.864567 2.558479 16 C 5.506436 4.292003 4.672023 12.901729 2.568706 17 C 5.500307 3.695730 4.729615 12.215317 2.549987 18 C 1.380366 6.003914 7.746041 6.860265 4.438971 19 C 6.836774 5.210041 5.218862 14.201815 3.858688 20 C 6.832772 4.716166 5.267134 13.571423 3.841395 21 C 6.034412 2.196545 1.321286 12.220471 3.606519 22 C 2.310259 6.499738 7.947670 7.763658 4.817705 23 C 7.384753 5.360203 5.474100 14.481925 4.324253 24 C 2.458788 6.709658 8.583355 5.385937 5.545645 25 C 6.394123 1.319677 1.353617 11.693502 4.130881 26 C 3.742614 7.898477 9.660825 4.826412 6.834231 27 C 2.833884 6.489137 8.544319 4.828019 5.596205 28 C 4.876888 8.748257 10.576650 3.505721 7.929542 29 C 4.217168 7.495014 9.563809 3.506777 6.886716 30 C 5.069898 8.570789 10.535083 2.591270 7.955515 31 C 6.469612 9.701333 11.670312 1.157428 9.276422 32 H 3.324954 4.972410 6.095367 10.932457 2.140340 33 H 2.943000 2.741411 4.157405 9.412135 2.159262 34 H 4.036615 3.306757 3.916435 11.069140 2.190085 35 H 2.797779 5.294353 7.174477 9.316024 2.829231 36 H 4.062768 5.511804 6.988095 11.061836 2.770418 37 H 3.260713 6.392104 7.985263 10.147167 3.500217 38 H 3.783964 1.940629 4.073976 9.691605 1.941836 39 H 5.282368 3.550592 4.970849 11.523348 2.715781 40 H 7.563377 6.043108 5.768036 15.035103 4.718909 41 H 7.580674 5.294280 5.856868 13.992290 4.713363 42 H 6.379742 3.225871 2.149358 12.819345 4.014982 43 H 3.352576 7.361455 8.691611 7.730177 5.837375 44 H 7.104007 2.100444 2.149675 11.862842 4.965931 45 H 4.101932 8.321511 9.928284 5.627722 7.128802 46 H 2.453404 5.730425 7.871997 5.646261 4.809174 47 H 5.841966 9.704097 11.456550 3.487292 8.910255 48 H 4.845873 7.616610 9.747324 3.488952 7.208578 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904517 3.077197 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152117 3.094143 1.391766 3.825870 4.481562 17 C 3.570613 3.639055 1.393805 3.635757 4.923977 18 C 3.676832 4.440473 5.910914 4.280966 2.220089 19 C 4.429687 4.394152 2.446938 4.845312 5.816620 20 C 4.740552 4.799803 2.435483 4.689437 6.171571 21 C 4.906255 2.534603 3.628647 6.128207 5.434297 22 C 3.915983 4.587312 6.197999 4.752699 2.437069 23 C 5.062493 5.077512 2.789383 5.183537 6.521021 24 C 4.943356 5.555352 7.045894 5.336036 3.586066 25 C 5.647308 3.482068 4.227177 6.576377 6.158369 26 C 6.168686 6.700487 8.340287 6.599759 4.727591 27 C 5.221019 5.785602 7.051761 5.389570 4.120839 28 C 7.358861 7.821060 9.440777 7.676087 5.973973 29 C 6.581538 7.050293 8.319509 6.659479 5.504701 30 C 7.539536 7.976949 9.435064 7.705170 6.302077 31 C 8.918548 9.301037 10.737493 9.016322 7.717572 32 H 1.092618 2.820457 2.629915 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148505 2.583266 34 H 2.761979 1.088466 2.830900 4.234243 3.117337 35 H 2.165059 4.180548 3.548282 1.089608 2.745075 36 H 2.173335 4.243958 2.709038 1.091597 3.443627 37 H 2.164290 4.701711 4.017145 1.092084 2.717122 38 H 3.225623 2.420313 2.734867 3.778455 3.760831 39 H 3.764696 3.876369 2.128195 3.649036 4.958606 40 H 5.137196 5.075627 3.422139 5.619743 6.451417 41 H 5.626339 5.709204 3.420811 5.397534 7.033210 42 H 5.096079 2.872842 3.941521 6.406552 5.613169 43 H 4.950038 5.467481 7.200231 5.791713 3.496165 44 H 6.496048 4.465614 5.023394 7.292469 6.999137 45 H 6.352842 6.887148 8.609808 6.898001 4.855226 46 H 4.568580 5.174289 6.202520 4.638901 3.713051 47 H 8.297402 8.728782 10.425961 8.646585 6.869733 48 H 7.043973 7.472149 8.564489 6.993494 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633058 6.826976 0.000000 19 C 1.381734 2.781346 7.990100 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758081 4.310714 6.812291 4.515543 4.990890 22 C 6.652827 7.302865 1.365149 8.000024 8.562576 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907547 7.806806 1.474515 9.258149 9.173349 25 C 4.882514 4.336145 7.258635 5.549841 5.060485 26 C 9.118970 9.163338 2.508882 10.482210 10.525472 27 C 8.100486 7.582968 2.482649 9.404677 8.955331 28 C 10.311678 10.155811 3.777638 11.668601 11.532147 29 C 9.419432 8.749937 3.760813 10.707161 10.112912 30 C 10.450096 9.974537 4.269020 11.774556 11.348914 31 C 11.799222 11.195624 5.702845 13.109798 12.561110 32 H 2.730338 3.847395 4.308751 3.954216 4.807950 33 H 4.129571 4.489627 3.619947 5.458294 5.741314 34 H 2.886437 4.124121 4.769264 4.158717 5.113075 35 H 4.558238 3.852409 4.094878 5.580391 5.004147 36 H 3.371896 3.011340 5.346890 4.154564 3.853848 37 H 4.539829 4.635412 4.297724 5.500929 5.579134 38 H 4.019239 2.902832 4.940680 5.075031 4.221751 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634771 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696374 4.807722 7.076373 4.381812 5.368632 43 H 7.572334 8.342222 2.208861 8.907803 9.588275 44 H 5.767002 4.884364 7.970783 6.329745 5.514290 45 H 9.243728 9.554886 2.738303 10.607390 10.889566 46 H 7.335668 6.621389 2.669118 8.596809 7.983879 47 H 11.243930 11.186321 4.651800 12.608709 12.560762 48 H 9.755747 8.829152 4.627757 10.990569 10.160949 21 22 23 24 25 21 C 0.000000 22 C 6.877796 0.000000 23 C 5.057560 8.841449 0.000000 24 C 7.794942 2.536577 9.798865 0.000000 25 C 2.090439 7.684997 5.602175 7.940335 0.000000 26 C 8.856997 3.024695 11.097467 1.399334 9.079434 27 C 7.922861 3.767706 9.755933 1.398602 7.708923 28 C 9.882701 4.405924 12.201028 2.419729 9.891839 29 C 9.052125 4.948740 10.989673 2.419707 8.645842 30 C 9.974035 5.208875 12.155771 2.794668 9.697408 31 C 11.198675 6.619078 13.430802 4.228510 10.770602 32 H 4.946474 4.216074 4.823764 5.691126 6.037479 33 H 3.196438 3.838678 6.118601 4.634748 3.873736 34 H 2.646111 4.602979 5.098844 6.028114 4.138328 35 H 6.405435 4.860636 5.737950 4.898928 6.527631 36 H 6.158865 5.777564 4.330558 6.398322 6.582418 37 H 7.007858 4.626079 5.936660 5.362731 7.594299 38 H 3.697734 5.684354 5.121583 5.621481 3.161267 39 H 4.699161 7.294518 3.367809 7.439052 4.285026 40 H 5.021385 8.493836 2.159851 9.967291 6.293851 41 H 5.777359 9.439228 2.140006 9.853113 5.529353 42 H 1.080589 6.935176 5.160599 8.175298 3.149344 43 H 7.616472 1.079278 9.812369 2.940954 8.493891 44 H 3.134861 8.510273 6.188785 8.512308 1.080665 45 H 9.031860 2.728238 11.339628 2.159879 9.482217 46 H 7.297712 4.030394 8.850714 2.142379 6.971210 47 H 10.747638 5.066261 13.191202 3.402144 10.818994 48 H 9.357838 5.889135 11.141971 3.402306 8.718990 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140782 8.073323 7.518209 8.387592 33 H 5.729841 4.912624 6.821075 6.148375 7.004276 34 H 7.064836 6.465866 8.276920 7.770556 8.591726 35 H 6.222866 4.700761 7.165006 5.885069 7.023187 36 H 7.680228 6.374571 8.740139 7.612978 8.713967 37 H 6.504157 5.571664 7.605259 6.821195 7.746617 38 H 6.953985 5.251500 7.800877 6.323454 7.529350 39 H 8.825432 7.036148 9.710170 8.110578 9.395174 40 H 11.131887 10.222917 12.367278 11.552761 12.563527 41 H 11.230165 9.506855 12.165144 10.587595 11.875881 42 H 9.166791 8.467238 10.273042 9.652206 10.496993 43 H 2.914286 4.308198 4.247704 5.307130 5.285074 44 H 9.651561 8.130448 10.352795 8.945576 10.031735 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323026 3.266362 0.000000 34 H 9.955408 2.609240 1.777474 0.000000 35 H 8.269971 3.056907 4.252496 4.737690 0.000000 36 H 9.998121 2.499119 4.718427 4.534227 1.773728 37 H 9.061812 2.475840 4.855540 4.874939 1.772307 38 H 8.696767 4.038326 2.602121 3.469907 3.476141 39 H 10.547032 4.309728 4.531630 4.586280 3.548045 40 H 13.925687 4.478115 6.132916 4.635864 6.449551 41 H 13.025605 5.787433 6.596934 6.114252 5.568006 42 H 11.768186 4.909010 3.577175 2.545420 6.839464 43 H 6.624427 5.149969 4.681326 5.387644 5.914988 44 H 11.007225 6.968968 4.770272 5.190431 7.125859 45 H 4.580118 6.836559 5.939385 7.089110 6.680802 46 H 4.595369 5.573773 4.417157 5.955148 3.853204 47 H 2.673005 8.950171 7.712408 9.118746 8.180601 48 H 2.673250 8.046659 6.631832 8.289492 6.106303 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979968 4.813310 0.000000 39 H 3.160103 4.704807 2.417813 0.000000 40 H 4.958595 6.145963 6.051968 4.946065 0.000000 41 H 4.520978 6.285803 4.772438 2.497970 4.292602 42 H 6.427922 7.183842 4.527288 5.369723 4.667918 43 H 6.811895 5.585112 6.679994 8.355055 9.333327 44 H 7.265419 8.341871 3.684972 4.668814 7.108447 45 H 7.984111 6.705848 7.484088 9.328878 11.167664 46 H 5.550986 4.970081 4.332529 6.017786 9.468319 47 H 9.722228 8.513537 8.833321 10.767389 13.269056 48 H 7.862496 7.240355 6.401303 8.083104 11.894695 41 42 43 44 45 41 H 0.000000 42 H 6.243832 0.000000 43 H 10.483845 7.600763 0.000000 44 H 5.794008 4.164927 9.321561 0.000000 45 H 11.664743 9.218074 2.254604 10.136915 0.000000 46 H 8.489370 7.909393 4.778120 7.366563 4.288357 47 H 13.215245 11.089540 4.697718 11.287693 2.452659 48 H 10.532397 10.049549 6.327489 8.897953 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747189 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4853857902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2508 965. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2980. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3542 235. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000535 -0.000002733 -0.000001989 2 9 0.000000356 -0.000002010 -0.000000429 3 9 -0.000000233 0.000001183 0.000000339 4 8 -0.000000300 0.000001282 0.000000509 5 7 0.000000101 -0.000000939 0.000002709 6 7 0.000000113 -0.000000260 -0.000001266 7 7 -0.000000223 0.000000287 0.000003435 8 7 0.000000028 -0.000000813 0.000004657 9 7 -0.000000360 0.000002084 -0.000000569 10 6 0.000000028 0.000000113 0.000000243 11 6 0.000000188 -0.000000344 -0.000001362 12 6 0.000000142 -0.000001033 0.000001212 13 6 -0.000000072 0.000000387 0.000000081 14 6 -0.000000070 0.000000924 -0.000002467 15 6 0.000000229 -0.000000922 -0.000001429 16 6 0.000000133 -0.000000729 0.000000147 17 6 -0.000000379 0.000001725 0.000000467 18 6 0.000000174 -0.000001048 -0.000001556 19 6 0.000000092 -0.000000450 0.000000012 20 6 -0.000000375 0.000002015 0.000000582 21 6 0.000000264 -0.000001656 0.000003475 22 6 0.000000555 -0.000002426 -0.000001800 23 6 -0.000000185 0.000000945 0.000000154 24 6 0.000000114 -0.000000391 -0.000001318 25 6 -0.000000344 0.000000344 0.000004716 26 6 0.000000318 -0.000001157 -0.000001600 27 6 -0.000000142 0.000001034 -0.000000812 28 6 0.000000141 -0.000000541 -0.000001376 29 6 -0.000000316 0.000001656 -0.000000604 30 6 -0.000000156 0.000000894 -0.000000929 31 6 -0.000000255 0.000001547 -0.000000711 32 1 0.000000286 -0.000001184 -0.000001753 33 1 0.000000180 -0.000001271 0.000001270 34 1 0.000000370 -0.000002154 0.000000880 35 1 -0.000000249 0.000001788 -0.000002145 36 1 -0.000000174 0.000001363 -0.000002433 37 1 0.000000017 0.000000615 -0.000003551 38 1 -0.000000308 0.000001388 0.000001598 39 1 -0.000000498 0.000002567 0.000000729 40 1 0.000000236 -0.000001305 -0.000000237 41 1 -0.000000601 0.000003072 0.000000812 42 1 0.000000338 -0.000002617 0.000003285 43 1 0.000000707 -0.000003299 -0.000001972 44 1 -0.000000398 0.000001077 0.000005434 45 1 0.000000486 -0.000002247 -0.000001987 46 1 -0.000000268 0.000001598 -0.000000566 47 1 0.000000271 -0.000001111 -0.000001656 48 1 -0.000000494 0.000002751 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005434 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000029 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -1.09D-11 DEPred=-6.85D-11 R= 1.59D-01 Trust test= 1.59D-01 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.43688169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81480 0.18520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 -0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 0.00000 2.49687 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 -0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 -0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 0.00000 -0.00000 2.06374 R29 2.61110 0.00000 -0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 -0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 0.00000 0.00000 -0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 -0.00000 0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 -0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 -0.00000 0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 -0.00000 0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 -0.00000 0.00000 2.64271 R48 2.04800 -0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 -0.00000 -0.00000 0.00000 0.00000 2.64075 R50 2.04820 -0.00000 0.00000 -0.00000 0.00000 2.04820 R51 2.70957 0.00000 -0.00000 0.00000 0.00000 2.70957 A1 1.56096 -0.00000 0.00000 -0.00000 0.00000 1.56096 A2 1.87882 0.00000 -0.00000 0.00000 0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 -0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 -0.00000 0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 -0.00000 -0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 -0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 0.00000 -0.00000 0.00000 1.92642 A15 1.94307 -0.00000 -0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 0.00000 0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 -0.00000 -0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 -0.00000 0.00000 1.90045 A20 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 0.00000 1.94785 A22 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94246 0.00000 -0.00000 0.00000 -0.00000 1.94246 A26 1.90748 -0.00000 -0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 -0.00000 0.00000 0.00000 2.14074 A28 2.11189 -0.00000 -0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 -0.00000 0.00000 -0.00000 1.92384 A31 1.93324 0.00000 -0.00000 0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 -0.00000 0.00000 0.00000 1.92022 A33 1.89921 0.00000 0.00000 -0.00000 0.00000 1.89921 A34 1.89635 0.00000 0.00000 -0.00000 0.00000 1.89635 A35 1.89018 0.00000 0.00000 -0.00000 0.00000 1.89018 A36 1.98286 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-3.13974 D115 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 -0.00000 0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.880405D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743836 2.565067 2 9 0 -3.543917 -1.092378 1.743313 3 9 0 -7.012263 -1.094047 -1.394652 4 8 0 -0.864935 0.257823 -1.278706 5 7 0 -2.114336 2.041053 0.697264 6 7 0 1.541053 -1.028289 0.241963 7 7 0 -1.823937 2.732776 -0.429225 8 7 0 -3.466214 3.759430 0.714465 9 7 0 8.629803 0.991810 -1.645806 10 6 0 -1.554004 -0.222506 -0.148055 11 6 0 -0.891256 -1.574430 0.258633 12 6 0 -1.417104 0.803482 1.000070 13 6 0 -3.033841 -0.459028 -0.479763 14 6 0 -0.807069 -2.534099 -0.932198 15 6 0 0.474437 -1.400002 0.874072 16 6 0 -3.958615 -0.880202 0.471248 17 6 0 -3.520149 -0.263901 -1.771321 18 6 0 2.646799 -0.984816 1.067097 19 6 0 -5.295200 -1.101238 0.199451 20 6 0 -4.854831 -0.472613 -2.096980 21 6 0 -3.095979 2.667834 1.360330 22 6 0 2.403129 -1.339576 2.362629 23 6 0 -5.719288 -0.887642 -1.100511 24 6 0 3.942754 -0.568977 0.499847 25 6 0 -2.662296 3.750475 -0.374531 26 6 0 5.123743 -0.629147 1.248032 27 6 0 4.000757 -0.101195 -0.816931 28 6 0 6.329857 -0.228358 0.701856 29 6 0 5.202465 0.301235 -1.373877 30 6 0 6.374301 0.240243 -0.615012 31 6 0 7.622242 0.655965 -1.185733 32 1 0 -1.536910 -2.014340 1.022455 33 1 0 -0.359599 1.030086 1.143001 34 1 0 -1.830296 0.414706 1.928985 35 1 0 -0.148693 -2.126445 -1.698752 36 1 0 -1.794594 -2.698531 -1.367331 37 1 0 -0.410371 -3.498509 -0.607864 38 1 0 -1.055014 1.212106 -1.357859 39 1 0 -2.820808 0.053020 -2.534425 40 1 0 -5.976134 -1.427348 0.974990 41 1 0 -5.224463 -0.319195 -3.103419 42 1 0 -3.498460 2.302305 2.294176 43 1 0 3.089275 -1.380418 3.194721 44 1 0 -2.688789 4.508210 -1.144578 45 1 0 5.108285 -0.998657 2.266763 46 1 0 3.087364 -0.056724 -1.396384 47 1 0 7.239443 -0.279346 1.288861 48 1 0 5.237949 0.664054 -2.394594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417495 0.000000 3 F 8.735702 4.677205 0.000000 4 O 4.623910 4.258238 6.295287 0.000000 5 N 5.099319 3.599488 6.180182 2.940301 0.000000 6 N 2.557119 5.302366 8.708734 3.123347 4.794792 7 N 5.968008 4.723352 6.518845 2.786879 1.353436 8 N 7.173869 4.960303 6.370170 4.795898 2.186479 9 N 9.346069 12.807398 15.782525 9.530139 11.046602 10 C 3.869302 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077867 6.358526 2.391915 3.841879 12 C 3.690895 2.944492 6.375038 2.407375 1.452379 13 C 5.021831 2.367145 4.131357 2.419988 2.912265 14 C 3.907872 4.089898 6.386865 2.813938 5.029524 15 C 1.747038 4.122789 7.828882 3.029316 4.309740 16 C 5.222606 1.354674 3.584980 3.732063 3.462106 17 C 6.261440 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228468 9.968431 4.402184 5.653412 19 C 6.520807 2.334647 2.342973 4.864077 4.498856 20 C 7.398284 4.104931 2.352436 4.137920 4.651519 21 C 5.973696 3.806116 6.089249 4.213101 1.340199 22 C 1.716439 5.984315 10.140367 5.146965 5.882991 23 C 7.482402 3.586292 1.341979 4.990850 4.980454 24 C 3.982000 7.607260 11.130014 5.192371 6.598452 25 C 7.103102 5.358707 6.590315 4.030714 2.090724 26 C 4.704289 8.694149 12.429101 6.560136 7.734539 27 C 4.972035 8.028661 11.072764 4.900722 6.654049 28 C 6.077263 9.966072 13.533548 7.478237 8.743834 29 C 6.288565 9.389262 12.294178 6.068301 7.800780 30 C 6.761107 10.281471 13.475469 7.269617 8.776214 31 C 8.190990 11.675579 14.740248 8.497019 10.013246 32 H 2.769560 2.323302 6.055479 3.302971 4.109183 33 H 3.307892 3.873643 7.430313 2.591605 2.073604 34 H 3.421685 2.289601 6.338428 3.353478 2.059810 35 H 4.373712 4.944154 6.947439 2.524713 5.193524 36 H 4.778750 3.913562 5.458862 3.100347 5.179618 37 H 3.806124 4.597458 7.070039 3.842745 5.940842 38 H 5.232141 4.595929 6.388154 0.976243 2.456185 39 H 6.478035 4.487078 4.492565 2.333284 3.859428 40 H 6.916150 2.572587 2.607653 5.834664 5.198117 41 H 8.356037 5.187761 2.591623 4.761094 5.448748 42 H 5.871214 3.439388 6.122864 4.886804 2.129362 43 H 2.452216 6.796234 11.098892 6.191216 6.709793 44 H 8.040913 6.359068 7.080978 4.627118 3.131972 45 H 4.434233 8.668528 12.661861 7.058927 7.991834 46 H 4.900543 7.409735 10.152759 3.966542 5.986795 47 H 6.776526 10.823512 14.525016 8.518327 9.655434 48 H 7.110700 9.865521 12.416058 6.217348 8.093936 6 7 8 9 10 6 N 0.000000 7 N 5.091097 0.000000 8 N 6.943936 2.249248 0.000000 9 N 7.608867 10.667320 12.631082 0.000000 10 C 3.221922 2.980874 4.500700 10.364736 0.000000 11 C 2.492925 4.460388 5.940392 10.043059 1.559592 12 C 3.561012 2.435276 3.608054 10.391172 1.545828 13 C 4.666327 3.413800 4.405509 11.811232 1.534891 14 C 3.026515 5.387669 7.027878 10.099298 2.552696 15 C 1.294373 4.905197 6.494147 8.864567 2.558479 16 C 5.506437 4.292005 4.672023 12.901729 2.568706 17 C 5.500306 3.695731 4.729613 12.215314 2.549987 18 C 1.380366 6.003912 7.746042 6.860265 4.438971 19 C 6.836774 5.210044 5.218862 14.201814 3.858688 20 C 6.832771 4.716168 5.267131 13.571420 3.841395 21 C 6.034413 2.196545 1.321286 12.220469 3.606518 22 C 2.310259 6.499737 7.947672 7.763658 4.817705 23 C 7.384752 5.360206 5.474098 14.481923 4.324253 24 C 2.458788 6.709655 8.583355 5.385937 5.545644 25 C 6.394122 1.319677 1.353617 11.693497 4.130881 26 C 3.742614 7.898479 9.660832 4.826412 6.834232 27 C 2.833884 6.489127 8.544311 4.828019 5.596202 28 C 4.876888 8.748258 10.576655 3.505721 7.929543 29 C 4.217169 7.495004 9.563801 3.506777 6.886713 30 C 5.069898 8.570785 10.535081 2.591270 7.955514 31 C 6.469613 9.701328 11.670309 1.157428 9.276421 32 H 3.324954 4.972411 6.095367 10.932457 2.140340 33 H 2.943001 2.741411 4.157405 9.412134 2.159262 34 H 4.036617 3.306757 3.916435 11.069140 2.190084 35 H 2.797779 5.294353 7.174475 9.316025 2.829231 36 H 4.062767 5.511805 6.988093 11.061836 2.770418 37 H 3.260713 6.392104 7.985262 10.147169 3.500217 38 H 3.783962 1.940629 4.073975 9.691601 1.941837 39 H 5.282366 3.550593 4.970846 11.523345 2.715781 40 H 7.563378 6.043111 5.768036 15.035102 4.718910 41 H 7.580673 5.294281 5.856864 13.992286 4.713363 42 H 6.379744 3.225871 2.149358 12.819346 4.014981 43 H 3.352576 7.361454 8.691614 7.730176 5.837375 44 H 7.104005 2.100444 2.149675 11.862834 4.965931 45 H 4.101931 8.321517 9.928296 5.627722 7.128804 46 H 2.453406 5.730409 7.871983 5.646261 4.809169 47 H 5.841965 9.704100 11.456559 3.487292 8.910257 48 H 4.845874 7.616595 9.747310 3.488951 7.208575 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077196 0.000000 15 C 1.508080 2.906741 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825870 4.481563 17 C 3.570613 3.639054 1.393805 3.635757 4.923977 18 C 3.676831 4.440474 5.910914 4.280965 2.220089 19 C 4.429688 4.394153 2.446938 4.845311 5.816621 20 C 4.740553 4.799803 2.435483 4.689437 6.171571 21 C 4.906255 2.534603 3.628645 6.128206 5.434298 22 C 3.915983 4.587313 6.198000 4.752699 2.437069 23 C 5.062494 5.077512 2.789383 5.183536 6.521021 24 C 4.943356 5.555353 7.045893 5.336036 3.586066 25 C 5.647308 3.482068 4.227178 6.576377 6.158369 26 C 6.168685 6.700492 8.340288 6.599756 4.727590 27 C 5.221019 5.785598 7.051758 5.389573 4.120840 28 C 7.358860 7.821063 9.440778 7.676085 5.973973 29 C 6.581538 7.050288 8.319506 6.659482 5.504701 30 C 7.539536 7.976949 9.435063 7.705171 6.302077 31 C 8.918548 9.301036 10.737491 9.016322 7.717572 32 H 1.092618 2.820457 2.629916 2.150229 2.108304 33 H 2.801475 1.090914 3.464447 4.148505 2.583266 34 H 2.761979 1.088466 2.830900 4.234243 3.117338 35 H 2.165059 4.180548 3.548281 1.089608 2.745075 36 H 2.173335 4.243958 2.709037 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734868 3.778455 3.760830 39 H 3.764696 3.876368 2.128195 3.649036 4.958605 40 H 5.137197 5.075627 3.422139 5.619742 6.451418 41 H 5.626340 5.709204 3.420811 5.397534 7.033210 42 H 5.096079 2.872843 3.941518 6.406550 5.613170 43 H 4.950038 5.467482 7.200232 5.791713 3.496165 44 H 6.496048 4.465614 5.023395 7.292469 6.999137 45 H 6.352841 6.887156 8.609810 6.897996 4.855225 46 H 4.568581 5.174281 6.202516 4.638908 3.713052 47 H 8.297402 8.728787 10.425962 8.646581 6.869733 48 H 7.043974 7.472142 8.564485 6.993499 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633059 6.826975 0.000000 19 C 1.381734 2.781346 7.990101 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758080 4.310711 6.812293 4.515541 4.990887 22 C 6.652829 7.302865 1.365149 8.000026 8.562577 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907547 7.806805 1.474515 9.258149 9.173347 25 C 4.882515 4.336145 7.258634 5.549843 5.060485 26 C 9.118972 9.163338 2.508882 10.482212 10.525471 27 C 8.100484 7.582964 2.482649 9.404675 8.955328 28 C 10.311679 10.155810 3.777637 11.668602 11.532146 29 C 9.419430 8.749933 3.760813 10.707159 10.112909 30 C 10.450096 9.974535 4.269020 11.774556 11.348912 31 C 11.799222 11.195621 5.702845 13.109798 12.561107 32 H 2.730339 3.847396 4.308751 3.954217 4.807951 33 H 4.129572 4.489626 3.619948 5.458294 5.741314 34 H 2.886437 4.124121 4.769266 4.158717 5.113075 35 H 4.558237 3.852408 4.094877 5.580390 5.004146 36 H 3.371895 3.011340 5.346890 4.154562 3.853848 37 H 4.539829 4.635412 4.297724 5.500929 5.579134 38 H 4.019239 2.902833 4.940678 5.075032 4.221752 39 H 3.346577 1.082517 6.628936 3.863807 2.145902 40 H 2.150235 3.863638 8.634773 1.082349 3.406734 41 H 3.833451 2.163846 8.932694 3.394930 1.083091 42 H 3.696371 4.807718 7.076376 4.381809 5.368628 43 H 7.572336 8.342222 2.208861 8.907805 9.588275 44 H 5.767004 4.884364 7.970781 6.329747 5.514291 45 H 9.243731 9.554887 2.738303 10.607393 10.889566 46 H 7.335665 6.621384 2.669118 8.596806 7.983875 47 H 11.243932 11.186321 4.651800 12.608711 12.560762 48 H 9.755745 8.829147 4.627757 10.990566 10.160944 21 22 23 24 25 21 C 0.000000 22 C 6.877799 0.000000 23 C 5.057558 8.841450 0.000000 24 C 7.794943 2.536577 9.798865 0.000000 25 C 2.090439 7.684998 5.602176 7.940333 0.000000 26 C 8.857004 3.024695 11.097468 1.399334 9.079438 27 C 7.922855 3.767705 9.755930 1.398602 7.708913 28 C 9.882707 4.405924 12.201027 2.419729 9.891841 29 C 9.052118 4.948739 10.989670 2.419707 8.645832 30 C 9.974035 5.208875 12.155769 2.794668 9.697404 31 C 11.198674 6.619078 13.430801 4.228510 10.770597 32 H 4.946474 4.216074 4.823766 5.691126 6.037479 33 H 3.196439 3.838679 6.118601 4.634748 3.873736 34 H 2.646112 4.602982 5.098844 6.028116 4.138329 35 H 6.405434 4.860636 5.737948 4.898927 6.527630 36 H 6.158864 5.777564 4.330558 6.398322 6.582418 37 H 7.007857 4.626079 5.936660 5.362731 7.594299 38 H 3.697733 5.684353 5.121584 5.621478 3.161266 39 H 4.699157 7.294517 3.367809 7.439050 4.285025 40 H 5.021384 8.493839 2.159851 9.967292 6.293853 41 H 5.777356 9.439228 2.140006 9.853111 5.529353 42 H 1.080589 6.935181 5.160594 8.175301 3.149344 43 H 7.616475 1.079278 9.812371 2.940954 8.493891 44 H 3.134861 8.510272 6.188787 8.512305 1.080665 45 H 9.031872 2.728238 11.339629 2.159879 9.482226 46 H 7.297700 4.030393 8.850711 2.142379 6.971193 47 H 10.747647 5.066261 13.191203 3.402144 10.819000 48 H 9.357827 5.889135 11.141968 3.402306 8.718974 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140783 8.073323 7.518209 8.387592 33 H 5.729845 4.912619 6.821079 6.148370 7.004275 34 H 7.064842 6.465863 8.276925 7.770554 8.591727 35 H 6.222863 4.700764 7.165003 5.885072 7.023187 36 H 7.680226 6.374573 8.740137 7.612981 8.713967 37 H 6.504153 5.571669 7.605256 6.821199 7.746618 38 H 6.953986 5.251493 7.800877 6.323447 7.529347 39 H 8.825431 7.036143 9.710168 8.110573 9.395171 40 H 11.131889 10.222916 12.367279 11.552760 12.563527 41 H 11.230163 9.506852 12.165142 10.587591 11.875878 42 H 9.166800 8.467234 10.273050 9.652202 10.496994 43 H 2.914287 4.308197 4.247704 5.307129 5.285073 44 H 9.651564 8.130436 10.352796 8.945564 10.031729 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323026 3.266362 0.000000 34 H 9.955408 2.609241 1.777474 0.000000 35 H 8.269972 3.056907 4.252497 4.737691 0.000000 36 H 9.998121 2.499119 4.718427 4.534227 1.773728 37 H 9.061813 2.475840 4.855541 4.874940 1.772307 38 H 8.696763 4.038326 2.602121 3.469907 3.476140 39 H 10.547029 4.309729 4.531629 4.586279 3.548044 40 H 13.925687 4.478116 6.132917 4.635865 6.449551 41 H 13.025601 5.787435 6.596934 6.114251 5.568005 42 H 11.768187 4.909010 3.577177 2.545421 6.839462 43 H 6.624426 5.149969 4.681327 5.387647 5.914987 44 H 11.007218 6.968969 4.770272 5.190431 7.125858 45 H 4.580119 6.836558 5.939394 7.089118 6.680796 46 H 4.595369 5.573774 4.417147 5.955142 3.853211 47 H 2.673005 8.950171 7.712414 9.118752 8.180597 48 H 2.673250 8.046659 6.631825 8.289487 6.106308 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979968 4.813310 0.000000 39 H 3.160104 4.704807 2.417812 0.000000 40 H 4.958593 6.145962 6.051969 4.946065 0.000000 41 H 4.520978 6.285803 4.772438 2.497970 4.292602 42 H 6.427920 7.183841 4.527287 5.369719 4.667915 43 H 6.811895 5.585112 6.679992 8.355055 9.333330 44 H 7.265419 8.341871 3.684971 4.668813 7.108450 45 H 7.984106 6.705840 7.484091 9.328877 11.167667 46 H 5.550991 4.970090 4.332518 6.017780 9.468317 47 H 9.722224 8.513532 8.833322 10.767388 13.269058 48 H 7.862500 7.240363 6.401294 8.083098 11.894693 41 42 43 44 45 41 H 0.000000 42 H 6.243827 0.000000 43 H 10.483845 7.600769 0.000000 44 H 5.794009 4.164927 9.321560 0.000000 45 H 11.664742 9.218089 2.254606 10.136923 0.000000 46 H 8.489366 7.909383 4.778118 7.366545 4.288357 47 H 13.215244 11.089551 4.697719 11.287698 2.452660 48 H 10.532392 10.049541 6.327488 8.897935 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747188 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4853846819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 3010. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1624 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3010. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2832 2486. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000515 -0.000002694 -0.000001977 2 9 0.000000395 -0.000002005 -0.000000457 3 9 -0.000000223 0.000001174 0.000000342 4 8 -0.000000266 0.000001329 0.000000524 5 7 0.000000107 -0.000000912 0.000002606 6 7 0.000000030 -0.000000203 -0.000001227 7 7 -0.000000248 0.000000191 0.000003528 8 7 0.000000006 -0.000000756 0.000004671 9 7 -0.000000382 0.000002063 -0.000000545 10 6 0.000000022 0.000000106 0.000000239 11 6 0.000000198 -0.000000326 -0.000001353 12 6 0.000000094 -0.000001001 0.000001211 13 6 -0.000000075 0.000000385 0.000000118 14 6 -0.000000076 0.000000925 -0.000002461 15 6 0.000000263 -0.000000977 -0.000001496 16 6 0.000000180 -0.000000724 0.000000161 17 6 -0.000000401 0.000001729 0.000000458 18 6 0.000000222 -0.000001045 -0.000001566 19 6 0.000000062 -0.000000458 -0.000000012 20 6 -0.000000357 0.000002021 0.000000584 21 6 0.000000372 -0.000001728 0.000003506 22 6 0.000000567 -0.000002449 -0.000001797 23 6 -0.000000207 0.000000956 0.000000159 24 6 0.000000104 -0.000000382 -0.000001324 25 6 -0.000000353 0.000000347 0.000004667 26 6 0.000000286 -0.000001095 -0.000001577 27 6 -0.000000136 0.000000966 -0.000000811 28 6 0.000000141 -0.000000495 -0.000001308 29 6 -0.000000354 0.000001593 -0.000000664 30 6 -0.000000186 0.000000878 -0.000000914 31 6 -0.000000159 0.000001585 -0.000000775 32 1 0.000000263 -0.000001171 -0.000001757 33 1 0.000000155 -0.000001269 0.000001264 34 1 0.000000375 -0.000002177 0.000000885 35 1 -0.000000252 0.000001784 -0.000002143 36 1 -0.000000176 0.000001358 -0.000002437 37 1 0.000000018 0.000000613 -0.000003552 38 1 -0.000000301 0.000001375 0.000001595 39 1 -0.000000515 0.000002557 0.000000731 40 1 0.000000240 -0.000001309 -0.000000233 41 1 -0.000000601 0.000003073 0.000000812 42 1 0.000000336 -0.000002612 0.000003297 43 1 0.000000710 -0.000003306 -0.000001963 44 1 -0.000000403 0.000001087 0.000005422 45 1 0.000000479 -0.000002188 -0.000001960 46 1 -0.000000253 0.000001545 -0.000000586 47 1 0.000000264 -0.000001053 -0.000001633 48 1 -0.000000477 0.000002694 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005422 RMS 0.000001476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000072 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= 7.73D-12 DEPred=-2.88D-12 R=-2.68D+00 Trust test=-2.68D+00 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.36148129D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23156 0.76844 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 -0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 -0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 -0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55797 R15 2.18722 -0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 -0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 -0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 -0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 0.00000 2.05690 R24 2.63006 0.00000 -0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 -0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 -0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 -0.00000 0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.060344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743840 2.565064 2 9 0 -3.543915 -1.092380 1.743314 3 9 0 -7.012266 -1.094045 -1.394645 4 8 0 -0.864937 0.257821 -1.278710 5 7 0 -2.114333 2.041052 0.697262 6 7 0 1.541052 -1.028291 0.241961 7 7 0 -1.823939 2.732772 -0.429229 8 7 0 -3.466203 3.759436 0.714471 9 7 0 8.629803 0.991816 -1.645800 10 6 0 -1.554005 -0.222508 -0.148058 11 6 0 -0.891256 -1.574432 0.258629 12 6 0 -1.417102 0.803480 1.000067 13 6 0 -3.033843 -0.459029 -0.479763 14 6 0 -0.807069 -2.534100 -0.932204 15 6 0 0.474436 -1.400005 0.874069 16 6 0 -3.958614 -0.880203 0.471249 17 6 0 -3.520152 -0.263902 -1.771321 18 6 0 2.646798 -0.984818 1.067096 19 6 0 -5.295200 -1.101238 0.199455 20 6 0 -4.854835 -0.472613 -2.096977 21 6 0 -3.095967 2.667839 1.360334 22 6 0 2.403127 -1.339579 2.362627 23 6 0 -5.719290 -0.887641 -1.100507 24 6 0 3.942753 -0.568977 0.499848 25 6 0 -2.662292 3.750475 -0.374531 26 6 0 5.123740 -0.629138 1.248036 27 6 0 4.000757 -0.101201 -0.816932 28 6 0 6.329854 -0.228348 0.701861 29 6 0 5.202466 0.301230 -1.373877 30 6 0 6.374300 0.240246 -0.615008 31 6 0 7.622242 0.655969 -1.185728 32 1 0 -1.536911 -2.014343 1.022450 33 1 0 -0.359597 1.030082 1.142996 34 1 0 -1.830294 0.414704 1.928982 35 1 0 -0.148692 -2.126446 -1.698757 36 1 0 -1.794594 -2.698530 -1.367338 37 1 0 -0.410372 -3.498511 -0.607870 38 1 0 -1.055017 1.212104 -1.357864 39 1 0 -2.820813 0.053020 -2.534425 40 1 0 -5.976133 -1.427348 0.974994 41 1 0 -5.224469 -0.319194 -3.103416 42 1 0 -3.498444 2.302313 2.294184 43 1 0 3.089272 -1.380423 3.194719 44 1 0 -2.688788 4.508210 -1.144579 45 1 0 5.108280 -0.998643 2.266770 46 1 0 3.087367 -0.056737 -1.396389 47 1 0 7.239439 -0.279330 1.288869 48 1 0 5.237952 0.664044 -2.394596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417490 0.000000 3 F 8.735698 4.677205 0.000000 4 O 4.623912 4.258238 6.295287 0.000000 5 N 5.099318 3.599489 6.180183 2.940301 0.000000 6 N 2.557119 5.302364 8.708735 3.123349 4.794789 7 N 5.968009 4.723351 6.518842 2.786878 1.353436 8 N 7.173867 4.960309 6.370182 4.795901 2.186479 9 N 9.346069 12.807395 15.782529 9.530140 11.046596 10 C 3.869302 2.879880 5.666231 1.408512 2.480370 11 C 2.834292 3.077866 6.358526 2.391915 3.841879 12 C 3.690895 2.944492 6.375038 2.407375 1.452379 13 C 5.021829 2.367145 4.131357 2.419989 2.912266 14 C 3.907872 4.089899 6.386868 2.813937 5.029524 15 C 1.747038 4.122786 7.828881 3.029317 4.309739 16 C 5.222603 1.354674 3.584980 3.732064 3.462107 17 C 6.261439 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228464 9.968431 4.402185 5.653408 19 C 6.520803 2.334647 2.342973 4.864077 4.498857 20 C 7.398283 4.104931 2.352436 4.137920 4.651520 21 C 5.973693 3.806123 6.089259 4.213103 1.340199 22 C 1.716439 5.984310 10.140365 5.146967 5.882988 23 C 7.482399 3.586292 1.341979 4.990851 4.980455 24 C 3.982000 7.607257 11.130015 5.192373 6.598447 25 C 7.103102 5.358710 6.590318 4.030714 2.090724 26 C 4.704288 8.694144 12.429101 6.560136 7.734530 27 C 4.972035 8.028660 11.072767 4.900726 6.654048 28 C 6.077263 9.966067 13.533549 7.478237 8.743826 29 C 6.288566 9.389261 12.294182 6.068304 7.800779 30 C 6.761107 10.281467 13.475471 7.269619 8.776209 31 C 8.190990 11.675575 14.740251 8.497021 10.013240 32 H 2.769559 2.323301 6.055478 3.302971 4.109184 33 H 3.307892 3.873642 7.430313 2.591605 2.073604 34 H 3.421683 2.289600 6.338427 3.353478 2.059810 35 H 4.373712 4.944156 6.947444 2.524713 5.193523 36 H 4.778750 3.913565 5.458866 3.100344 5.179618 37 H 3.806125 4.597458 7.070040 3.842744 5.940842 38 H 5.232143 4.595928 6.388153 0.976243 2.456185 39 H 6.478035 4.487078 4.492565 2.333285 3.859429 40 H 6.916146 2.572587 2.607652 5.834665 5.198119 41 H 8.356035 5.187761 2.591623 4.761094 5.448748 42 H 5.871209 3.439399 6.122880 4.886807 2.129362 43 H 2.452216 6.796228 11.098890 6.191218 6.709790 44 H 8.040914 6.359070 7.080979 4.627119 3.131972 45 H 4.434233 8.668522 12.661860 7.058927 7.991823 46 H 4.900544 7.409736 10.152763 3.966547 5.986799 47 H 6.776526 10.823506 14.525016 8.518327 9.655424 48 H 7.110701 9.865521 12.416063 6.217352 8.093937 6 7 8 9 10 6 N 0.000000 7 N 5.091096 0.000000 8 N 6.943932 2.249248 0.000000 9 N 7.608867 10.667319 12.631071 0.000000 10 C 3.221922 2.980873 4.500704 10.364736 0.000000 11 C 2.492925 4.460387 5.940394 10.043059 1.559592 12 C 3.561009 2.435276 3.608054 10.391168 1.545828 13 C 4.666327 3.413798 4.405517 11.811233 1.534891 14 C 3.026516 5.387667 7.027882 10.099299 2.552696 15 C 1.294373 4.905197 6.494146 8.864567 2.558479 16 C 5.506436 4.292003 4.672031 12.901728 2.568706 17 C 5.500308 3.695728 4.729621 12.215318 2.549987 18 C 1.380366 6.003911 7.746035 6.860265 4.438970 19 C 6.836774 5.210041 5.218872 14.201815 3.858688 20 C 6.832773 4.716164 5.267141 13.571425 3.841396 21 C 6.034408 2.196545 1.321286 12.220457 3.606522 22 C 2.310259 6.499738 7.947666 7.763658 4.817705 23 C 7.384753 5.360202 5.474109 14.481926 4.324253 24 C 2.458788 6.709655 8.583347 5.385937 5.545644 25 C 6.394120 1.319677 1.353617 11.693491 4.130882 26 C 3.742614 7.898475 9.660817 4.826412 6.834230 27 C 2.833884 6.489130 8.544308 4.828019 5.596203 28 C 4.876888 8.748254 10.576640 3.505721 7.929541 29 C 4.217169 7.495007 9.563797 3.506777 6.886714 30 C 5.069898 8.570783 10.535070 2.591270 7.955514 31 C 6.469613 9.701326 11.670298 1.157428 9.276420 32 H 3.324954 4.972410 6.095371 10.932457 2.140340 33 H 2.942997 2.741413 4.157403 9.412128 2.159262 34 H 4.036613 3.306757 3.916435 11.069135 2.190084 35 H 2.797779 5.294351 7.174479 9.316026 2.829231 36 H 4.062768 5.511801 6.988099 11.061837 2.770417 37 H 3.260714 6.392102 7.985266 10.147172 3.500217 38 H 3.783963 1.940628 4.073977 9.691602 1.941836 39 H 5.282369 3.550589 4.970853 11.523350 2.715781 40 H 7.563377 6.043109 5.768046 15.035102 4.718910 41 H 7.580676 5.294277 5.856875 13.992292 4.713364 42 H 6.379738 3.225871 2.149358 12.819331 4.014986 43 H 3.352576 7.361455 8.691607 7.730176 5.837375 44 H 7.104004 2.100444 2.149675 11.862830 4.965931 45 H 4.101931 8.321510 9.928278 5.627722 7.128802 46 H 2.453405 5.730417 7.871987 5.646261 4.809172 47 H 5.841966 9.704094 11.456540 3.487292 8.910254 48 H 4.845874 7.616600 9.747310 3.488952 7.208577 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077198 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825872 4.481561 17 C 3.570613 3.639054 1.393805 3.635759 4.923977 18 C 3.676831 4.440471 5.910914 4.280966 2.220089 19 C 4.429688 4.394153 2.446938 4.845314 5.816620 20 C 4.740553 4.799803 2.435483 4.689439 6.171572 21 C 4.906258 2.534603 3.628653 6.128210 5.434297 22 C 3.915983 4.587311 6.197999 4.752699 2.437069 23 C 5.062494 5.077512 2.789383 5.183539 6.521021 24 C 4.943356 5.555349 7.045893 5.336037 3.586066 25 C 5.647308 3.482068 4.227180 6.576377 6.158369 26 C 6.168686 6.700485 8.340287 6.599759 4.727591 27 C 5.221019 5.785597 7.051760 5.389572 4.120840 28 C 7.358861 7.821056 9.440777 7.676088 5.973973 29 C 6.581538 7.050287 8.319509 6.659481 5.504701 30 C 7.539536 7.976945 9.435064 7.705172 6.302077 31 C 8.918548 9.301031 10.737492 9.016324 7.717572 32 H 1.092618 2.820459 2.629915 2.150229 2.108304 33 H 2.801475 1.090914 3.464447 4.148504 2.583264 34 H 2.761979 1.088466 2.830899 4.234243 3.117337 35 H 2.165059 4.180548 3.548284 1.089608 2.745075 36 H 2.173335 4.243958 2.709039 1.091597 3.443627 37 H 2.164290 4.701712 4.017146 1.092084 2.717123 38 H 3.225623 2.420313 2.734867 3.778453 3.760832 39 H 3.764697 3.876368 2.128195 3.649037 4.958606 40 H 5.137196 5.075627 3.422139 5.619745 6.451417 41 H 5.626340 5.709204 3.420811 5.397536 7.033211 42 H 5.096083 2.872842 3.941529 6.406557 5.613168 43 H 4.950038 5.467480 7.200231 5.791713 3.496165 44 H 6.496048 4.465614 5.023395 7.292468 6.999137 45 H 6.352841 6.887147 8.609808 6.898000 4.855225 46 H 4.568580 5.174283 6.202519 4.638904 3.713052 47 H 8.297402 8.728779 10.425961 8.646585 6.869733 48 H 7.043974 7.472142 8.564488 6.993496 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633057 6.826976 0.000000 19 C 1.381734 2.781346 7.990099 0.000000 20 C 2.750478 1.389601 8.157708 2.421299 0.000000 21 C 3.758089 4.310719 6.812286 4.515551 4.990897 22 C 6.652826 7.302866 1.365150 8.000022 8.562576 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907546 7.806807 1.474515 9.258148 9.173349 25 C 4.882518 4.336147 7.258631 5.549845 5.060488 26 C 9.118969 9.163339 2.508882 10.482209 10.525472 27 C 8.100485 7.582968 2.482649 9.404677 8.955333 28 C 10.311677 10.155812 3.777638 11.668600 11.532148 29 C 9.419431 8.749938 3.760813 10.707161 10.112913 30 C 10.450095 9.974538 4.269020 11.774556 11.348915 31 C 11.799221 11.195625 5.702845 13.109798 12.561111 32 H 2.730338 3.847395 4.308751 3.954215 4.807949 33 H 4.129571 4.489627 3.619944 5.458294 5.741314 34 H 2.886437 4.124120 4.769262 4.158716 5.113074 35 H 4.558240 3.852412 4.094877 5.580394 5.004151 36 H 3.371898 3.011340 5.346891 4.154566 3.853849 37 H 4.539830 4.635412 4.297726 5.500930 5.579135 38 H 4.019239 2.902832 4.940680 5.075032 4.221751 39 H 3.346577 1.082517 6.628939 3.863807 2.145902 40 H 2.150235 3.863638 8.634770 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696385 4.807729 7.076367 4.381824 5.368641 43 H 7.572332 8.342222 2.208861 8.907801 9.588275 44 H 5.767006 4.884364 7.970780 6.329748 5.514292 45 H 9.243727 9.554887 2.738303 10.607389 10.889566 46 H 7.335667 6.621389 2.669118 8.596809 7.983880 47 H 11.243929 11.186322 4.651800 12.608708 12.560763 48 H 9.755747 8.829153 4.627757 10.990569 10.160950 21 22 23 24 25 21 C 0.000000 22 C 6.877792 0.000000 23 C 5.057568 8.841448 0.000000 24 C 7.794934 2.536577 9.798865 0.000000 25 C 2.090439 7.684995 5.602179 7.940329 0.000000 26 C 8.856989 3.024694 11.097467 1.399334 9.079429 27 C 7.922851 3.767706 9.755933 1.398602 7.708914 28 C 9.882692 4.405924 12.201028 2.419729 9.891832 29 C 9.052113 4.948740 10.989673 2.419707 8.645832 30 C 9.974024 5.208875 12.155771 2.794668 9.697398 31 C 11.198663 6.619078 13.430803 4.228510 10.770591 32 H 4.946479 4.216074 4.823764 5.691126 6.037481 33 H 3.196436 3.838677 6.118601 4.634743 3.873736 34 H 2.646111 4.602978 5.098843 6.028111 4.138329 35 H 6.405438 4.860636 5.737953 4.898928 6.527630 36 H 6.158870 5.777564 4.330561 6.398323 6.582418 37 H 7.007861 4.626080 5.936661 5.362733 7.594300 38 H 3.697735 5.684355 5.121583 5.621480 3.161267 39 H 4.699164 7.294519 3.367809 7.439053 4.285026 40 H 5.021394 8.493835 2.159851 9.967290 6.293856 41 H 5.777365 9.439228 2.140006 9.853114 5.529355 42 H 1.080589 6.935171 5.160610 8.175289 3.149344 43 H 7.616467 1.079278 9.812368 2.940954 8.493889 44 H 3.134861 8.510272 6.188788 8.512302 1.080665 45 H 9.031854 2.728237 11.339627 2.159879 9.482214 46 H 7.297702 4.030394 8.850715 2.142379 6.971200 47 H 10.747629 5.066261 13.191202 3.402144 10.818988 48 H 9.357826 5.889135 11.141972 3.402306 8.718977 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140783 8.073323 7.518209 8.387592 33 H 5.729837 4.912618 6.821071 6.148368 7.004270 34 H 7.064834 6.465861 8.276917 7.770552 8.591722 35 H 6.222866 4.700762 7.165005 5.885071 7.023188 36 H 7.680228 6.374572 8.740140 7.612980 8.713968 37 H 6.504159 5.571668 7.605262 6.821199 7.746621 38 H 6.953986 5.251498 7.800877 6.323452 7.529349 39 H 8.825433 7.036149 9.710171 8.110579 9.395175 40 H 11.131886 10.222916 12.367276 11.552760 12.563526 41 H 11.230166 9.506857 12.165146 10.587597 11.875883 42 H 9.166782 8.467228 10.273031 9.652194 10.496980 43 H 2.914286 4.308197 4.247704 5.307129 5.285074 44 H 9.651556 8.130438 10.352788 8.945565 10.031726 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323020 3.266363 0.000000 34 H 9.955403 2.609242 1.777474 0.000000 35 H 8.269972 3.056907 4.252495 4.737690 0.000000 36 H 9.998122 2.499119 4.718426 4.534228 1.773728 37 H 9.061816 2.475840 4.855540 4.874940 1.772307 38 H 8.696765 4.038326 2.602122 3.469907 3.476139 39 H 10.547034 4.309728 4.531629 4.586278 3.548048 40 H 13.925686 4.478115 6.132917 4.635864 6.449554 41 H 13.025607 5.787433 6.596934 6.114250 5.568010 42 H 11.768172 4.909016 3.577173 2.545420 6.839468 43 H 6.624426 5.149969 4.681325 5.387643 5.914987 44 H 11.007214 6.968969 4.770273 5.190431 7.125858 45 H 4.580119 6.836559 5.939383 7.089108 6.680800 46 H 4.595369 5.573773 4.417150 5.955143 3.853206 47 H 2.673005 8.950171 7.712404 9.118743 8.180601 48 H 2.673250 8.046659 6.631824 8.289487 6.106305 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979965 4.813309 0.000000 39 H 3.160102 4.704807 2.417811 0.000000 40 H 4.958598 6.145964 6.051968 4.946065 0.000000 41 H 4.520979 6.285804 4.772437 2.497970 4.292602 42 H 6.427930 7.183847 4.527289 5.369728 4.667931 43 H 6.811896 5.585113 6.679995 8.355056 9.333325 44 H 7.265418 8.341870 3.684971 4.668814 7.108451 45 H 7.984111 6.705849 7.484089 9.328879 11.167662 46 H 5.550987 4.970085 4.332526 6.017787 9.468319 47 H 9.722228 8.513539 8.833321 10.767391 13.269054 48 H 7.862497 7.240360 6.401299 8.083105 11.894695 41 42 43 44 45 41 H 0.000000 42 H 6.243841 0.000000 43 H 10.483845 7.600757 0.000000 44 H 5.794009 4.164927 9.321560 0.000000 45 H 11.664743 9.218067 2.254604 10.136912 0.000000 46 H 8.489372 7.909383 4.778119 7.366553 4.288357 47 H 13.215247 11.089529 4.697718 11.287687 2.452660 48 H 10.532399 10.049537 6.327489 8.897940 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747187 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4853457518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3515 817. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000630 -0.000002713 -0.000001848 2 9 0.000000405 -0.000002027 -0.000000329 3 9 -0.000000228 0.000001182 0.000000312 4 8 -0.000000267 0.000001312 0.000000560 5 7 -0.000000023 -0.000000736 0.000002723 6 7 0.000000141 -0.000000201 -0.000001391 7 7 -0.000000094 0.000000473 0.000003258 8 7 -0.000000062 -0.000001066 0.000004888 9 7 -0.000000363 0.000002074 -0.000000567 10 6 -0.000000064 0.000000060 0.000000091 11 6 0.000000062 -0.000000339 -0.000001457 12 6 0.000000195 -0.000001246 0.000001224 13 6 -0.000000077 0.000000353 0.000000301 14 6 -0.000000097 0.000000969 -0.000002437 15 6 0.000000177 -0.000000939 -0.000001474 16 6 0.000000097 -0.000000644 -0.000000224 17 6 -0.000000276 0.000001719 0.000000576 18 6 0.000000280 -0.000001053 -0.000001438 19 6 0.000000105 -0.000000439 -0.000000064 20 6 -0.000000438 0.000002012 0.000000538 21 6 0.000000027 -0.000001547 0.000003641 22 6 0.000000498 -0.000002455 -0.000001799 23 6 -0.000000176 0.000000898 0.000000406 24 6 0.000000145 -0.000000394 -0.000001271 25 6 -0.000000123 0.000000196 0.000004573 26 6 0.000000242 -0.000001161 -0.000001608 27 6 -0.000000168 0.000001008 -0.000000772 28 6 0.000000159 -0.000000507 -0.000001474 29 6 -0.000000211 0.000001674 -0.000000612 30 6 -0.000000117 0.000000889 -0.000000911 31 6 -0.000000318 0.000001535 -0.000000692 32 1 0.000000298 -0.000001181 -0.000001736 33 1 0.000000212 -0.000001241 0.000001265 34 1 0.000000367 -0.000002141 0.000000915 35 1 -0.000000257 0.000001774 -0.000002136 36 1 -0.000000146 0.000001365 -0.000002416 37 1 0.000000026 0.000000603 -0.000003550 38 1 -0.000000313 0.000001378 0.000001605 39 1 -0.000000500 0.000002576 0.000000694 40 1 0.000000260 -0.000001296 -0.000000256 41 1 -0.000000607 0.000003081 0.000000765 42 1 0.000000389 -0.000002596 0.000003169 43 1 0.000000664 -0.000003304 -0.000002013 44 1 -0.000000407 0.000001102 0.000005427 45 1 0.000000493 -0.000002237 -0.000001984 46 1 -0.000000296 0.000001597 -0.000000594 47 1 0.000000264 -0.000001111 -0.000001639 48 1 -0.000000507 0.000002742 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005427 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000033 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -3.50D-11 DEPred=-1.06D-11 R= 3.30D+00 Trust test= 3.30D+00 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.56035746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87662 0.12338 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 -0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 -0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 -0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 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1.98286 -0.00000 -0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 -0.00000 -0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 -0.00000 -0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 0.00000 0.00000 0.00000 0.00000 2.16126 A42 2.13087 -0.00000 -0.00000 -0.00000 -0.00000 2.13087 A43 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 0.00000 -0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A46 2.07484 -0.00000 -0.00000 -0.00000 -0.00000 2.07484 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.04485 -0.00000 -0.00000 -0.00000 -0.00000 2.04485 A49 2.11276 0.00000 -0.00000 -0.00000 -0.00000 2.11276 A50 2.12558 -0.00000 0.00000 0.00000 0.00000 2.12558 A51 2.06758 -0.00000 0.00000 0.00000 0.00000 2.06758 A52 2.12267 0.00000 -0.00000 -0.00000 -0.00000 2.12267 A53 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A54 1.92813 -0.00000 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2.10835 A73 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A75 2.09045 0.00000 -0.00000 0.00000 0.00000 2.09045 A76 2.09934 -0.00000 -0.00000 -0.00000 -0.00000 2.09934 A77 2.09339 -0.00000 0.00000 0.00000 0.00000 2.09339 A78 2.09070 -0.00000 -0.00000 -0.00000 -0.00000 2.09070 A79 2.09975 -0.00000 -0.00000 -0.00000 -0.00000 2.09975 A80 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A81 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A82 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A83 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A84 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D2 3.12155 -0.00000 -0.00000 -0.00000 -0.00000 3.12154 D3 -0.00447 0.00000 -0.00000 0.00000 0.00000 -0.00447 D4 3.13165 0.00000 -0.00000 0.00000 0.00000 3.13165 D5 -2.81277 -0.00000 0.00000 0.00000 0.00000 -2.81276 D6 -0.73142 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.06351 D43 1.13364 0.00000 0.00000 0.00000 0.00000 1.13364 D44 -0.96829 -0.00000 0.00000 0.00000 0.00000 -0.96829 D45 -0.95310 0.00000 0.00000 0.00000 0.00000 -0.95309 D46 -3.03913 -0.00000 0.00000 0.00000 0.00000 -3.03912 D47 1.14213 -0.00000 0.00000 0.00000 0.00000 1.14213 D48 -3.09324 -0.00000 0.00000 0.00000 0.00000 -3.09324 D49 0.05333 0.00000 0.00000 0.00000 0.00000 0.05333 D50 1.13171 0.00000 0.00000 0.00000 0.00000 1.13171 D51 -2.00490 0.00000 0.00000 0.00000 0.00000 -2.00490 D52 -0.98601 -0.00000 0.00000 0.00000 0.00000 -0.98601 D53 2.16056 -0.00000 0.00000 0.00000 0.00000 2.16056 D54 1.12515 0.00000 -0.00000 -0.00000 -0.00000 1.12514 D55 -0.97777 0.00000 -0.00000 -0.00000 -0.00000 -0.97777 D56 -3.06705 0.00000 -0.00000 -0.00000 -0.00000 -3.06705 D57 -1.07359 -0.00000 -0.00000 -0.00000 -0.00000 -1.07359 D58 3.10669 -0.00000 -0.00000 -0.00000 -0.00000 3.10668 D59 1.01741 -0.00000 -0.00000 -0.00000 -0.00000 1.01740 D60 -3.11878 0.00000 -0.00000 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-0.00000 -0.00000 -3.14016 D97 3.14100 0.00000 -0.00000 0.00000 0.00000 3.14100 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D100 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D101 -3.13575 -0.00000 0.00000 -0.00000 -0.00000 -3.13575 D102 0.01326 -0.00000 0.00000 -0.00000 -0.00000 0.01326 D103 0.00514 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D104 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D105 3.13683 0.00000 -0.00000 0.00000 0.00000 3.13683 D106 -0.00300 0.00000 -0.00000 0.00000 0.00000 -0.00300 D107 -0.00407 -0.00000 -0.00000 0.00000 0.00000 -0.00407 D108 3.13929 -0.00000 -0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 -0.00000 0.00000 0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13150 -0.00000 -0.00000 0.00000 0.00000 3.13150 D112 -0.00647 -0.00000 -0.00000 0.00000 0.00000 -0.00646 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D114 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 -0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.905348D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747305 -1.743827 2.565069 2 9 0 -3.543919 -1.092380 1.743311 3 9 0 -7.012259 -1.094050 -1.394660 4 8 0 -0.864933 0.257832 -1.278701 5 7 0 -2.114342 2.041053 0.697271 6 7 0 1.541055 -1.028287 0.241963 7 7 0 -1.823941 2.732782 -0.429213 8 7 0 -3.466232 3.759421 0.714470 9 7 0 8.629809 0.991792 -1.645814 10 6 0 -1.554004 -0.222502 -0.148052 11 6 0 -0.891254 -1.574425 0.258634 12 6 0 -1.417107 0.803484 1.000075 13 6 0 -3.033840 -0.459025 -0.479763 14 6 0 -0.807066 -2.534093 -0.932199 15 6 0 0.474439 -1.399997 0.874073 16 6 0 -3.958614 -0.880203 0.471245 17 6 0 -3.520146 -0.263897 -1.771322 18 6 0 2.646801 -0.984813 1.067097 19 6 0 -5.295198 -1.101240 0.199446 20 6 0 -4.854827 -0.472611 -2.096983 21 6 0 -3.095994 2.667825 1.360333 22 6 0 2.403130 -1.339569 2.362630 23 6 0 -5.719285 -0.887643 -1.100516 24 6 0 3.942757 -0.568977 0.499846 25 6 0 -2.662306 3.750475 -0.374521 26 6 0 5.123744 -0.629137 1.248034 27 6 0 4.000762 -0.101209 -0.816937 28 6 0 6.329859 -0.228353 0.701856 29 6 0 5.202471 0.301216 -1.373885 30 6 0 6.374305 0.240234 -0.615016 31 6 0 7.622247 0.655951 -1.185739 32 1 0 -1.536908 -2.014337 1.022455 33 1 0 -0.359603 1.030090 1.143007 34 1 0 -1.830299 0.414704 1.928989 35 1 0 -0.148692 -2.126437 -1.698753 36 1 0 -1.794592 -2.698526 -1.367331 37 1 0 -0.410366 -3.498503 -0.607866 38 1 0 -1.055014 1.212115 -1.357852 39 1 0 -2.820805 0.053027 -2.534424 40 1 0 -5.976133 -1.427353 0.974983 41 1 0 -5.224458 -0.319191 -3.103423 42 1 0 -3.498479 2.302291 2.294175 43 1 0 3.089276 -1.380412 3.194722 44 1 0 -2.688800 4.508213 -1.144566 45 1 0 5.108284 -0.998636 2.266770 46 1 0 3.087371 -0.056746 -1.396393 47 1 0 7.239444 -0.279333 1.288864 48 1 0 5.237956 0.664024 -2.394605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417496 0.000000 3 F 8.735702 4.677205 0.000000 4 O 4.623907 4.258238 6.295287 0.000000 5 N 5.099315 3.599485 6.180181 2.940301 0.000000 6 N 2.557119 5.302368 8.708733 3.123347 4.794797 7 N 5.968003 4.723351 6.518847 2.786881 1.353436 8 N 7.173866 4.960295 6.370158 4.795896 2.186479 9 N 9.346069 12.807403 15.782525 9.530141 11.046619 10 C 3.869300 2.879879 5.666231 1.408511 2.480369 11 C 2.834293 3.077867 6.358525 2.391915 3.841879 12 C 3.690892 2.944491 6.375038 2.407375 1.452379 13 C 5.021830 2.367145 4.131357 2.419988 2.912263 14 C 3.907873 4.089896 6.386862 2.813940 5.029524 15 C 1.747039 4.122790 7.828882 3.029314 4.309741 16 C 5.222607 1.354674 3.584979 3.732063 3.462104 17 C 6.261439 3.611038 3.609139 2.750460 3.658283 18 C 2.535371 6.228471 9.968431 4.402183 5.653417 19 C 6.520808 2.334647 2.342973 4.864077 4.498854 20 C 7.398284 4.104930 2.352436 4.137920 4.651518 21 C 5.973693 3.806107 6.089238 4.213099 1.340199 22 C 1.716439 5.984317 10.140368 5.146962 5.882991 23 C 7.482403 3.586292 1.341979 4.990851 4.980453 24 C 3.982000 7.607264 11.130014 5.192372 6.598461 25 C 7.103098 5.358703 6.590310 4.030713 2.090724 26 C 4.704289 8.694151 12.429101 6.560134 7.734543 27 C 4.972035 8.028667 11.072765 4.900727 6.654067 28 C 6.077263 9.966075 13.533548 7.478236 8.743841 29 C 6.288566 9.389268 12.294178 6.068306 7.800800 30 C 6.761107 10.281475 13.475469 7.269619 8.776228 31 C 8.190990 11.675583 14.740248 8.497021 10.013262 32 H 2.769560 2.323302 6.055480 3.302971 4.109181 33 H 3.307888 3.873642 7.430313 2.591604 2.073604 34 H 3.421681 2.289601 6.338429 3.353478 2.059810 35 H 4.373715 4.944152 6.947434 2.524715 5.193524 36 H 4.778751 3.913559 5.458859 3.100350 5.179617 37 H 3.806127 4.597457 7.070037 3.842746 5.940841 38 H 5.232136 4.595928 6.388155 0.976243 2.456185 39 H 6.478034 4.487078 4.492565 2.333285 3.859429 40 H 6.916152 2.572587 2.607653 5.834664 5.198115 41 H 8.356036 5.187761 2.591623 4.761094 5.448747 42 H 5.871212 3.439376 6.122849 4.886801 2.129362 43 H 2.452215 6.796236 11.098893 6.191213 6.709793 44 H 8.040909 6.359065 7.080974 4.627118 3.131971 45 H 4.434234 8.668530 12.661861 7.058923 7.991831 46 H 4.900544 7.409742 10.152759 3.966550 5.986820 47 H 6.776526 10.823514 14.525016 8.518325 9.655438 48 H 7.110701 9.865528 12.416058 6.217355 8.093961 6 7 8 9 10 6 N 0.000000 7 N 5.091102 0.000000 8 N 6.943943 2.249249 0.000000 9 N 7.608866 10.667336 12.631109 0.000000 10 C 3.221924 2.980875 4.500697 10.364740 0.000000 11 C 2.492925 4.460389 5.940389 10.043059 1.559592 12 C 3.561017 2.435276 3.608053 10.391184 1.545828 13 C 4.666328 3.413802 4.405502 11.811234 1.534891 14 C 3.026514 5.387672 7.027874 10.099293 2.552696 15 C 1.294373 4.905197 6.494148 8.864567 2.558479 16 C 5.506438 4.292005 4.672014 12.901732 2.568706 17 C 5.500306 3.695734 4.729605 12.215314 2.549987 18 C 1.380366 6.003915 7.746050 6.860265 4.438972 19 C 6.836775 5.210044 5.218850 14.201816 3.858688 20 C 6.832770 4.716171 5.267121 13.571420 3.841395 21 C 6.034419 2.196545 1.321286 12.220493 3.606515 22 C 2.310259 6.499736 7.947676 7.763658 4.817705 23 C 7.384752 5.360207 5.474087 14.481924 4.324253 24 C 2.458788 6.709662 8.583368 5.385937 5.545646 25 C 6.394127 1.319677 1.353617 11.693519 4.130880 26 C 3.742614 7.898480 9.660840 4.826412 6.834232 27 C 2.833884 6.489145 8.544336 4.828019 5.596207 28 C 4.876888 8.748262 10.576668 3.505721 7.929544 29 C 4.217168 7.495024 9.563829 3.506777 6.886719 30 C 5.069898 8.570797 10.535103 2.591270 7.955518 31 C 6.469612 9.701342 11.670334 1.157428 9.276425 32 H 3.324954 4.972411 6.095362 10.932456 2.140340 33 H 2.943008 2.741409 4.157407 9.412148 2.159262 34 H 4.036621 3.306757 3.916435 11.069151 2.190085 35 H 2.797778 5.294356 7.174472 9.316021 2.829230 36 H 4.062766 5.511808 6.988087 11.061832 2.770419 37 H 3.260709 6.392106 7.985258 10.147160 3.500217 38 H 3.783963 1.940631 4.073974 9.691607 1.941837 39 H 5.282365 3.550596 4.970839 11.523344 2.715781 40 H 7.563379 6.043111 5.768024 15.035105 4.718909 41 H 7.580672 5.294284 5.856854 13.992284 4.713363 42 H 6.379751 3.225871 2.149358 12.819371 4.014976 43 H 3.352576 7.361452 8.691618 7.730177 5.837375 44 H 7.104011 2.100444 2.149675 11.862857 4.965930 45 H 4.101932 8.321511 9.928297 5.627722 7.128803 46 H 2.453404 5.730435 7.872013 5.646261 4.809177 47 H 5.841966 9.704101 11.456568 3.487292 8.910257 48 H 4.845873 7.616622 9.747345 3.488951 7.208582 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904518 3.077195 0.000000 15 C 1.508080 2.906742 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391766 3.825868 4.481563 17 C 3.570613 3.639055 1.393805 3.635756 4.923976 18 C 3.676832 4.440479 5.910915 4.280964 2.220089 19 C 4.429688 4.394152 2.446938 4.845309 5.816622 20 C 4.740552 4.799803 2.435483 4.689435 6.171571 21 C 4.906252 2.534603 3.628638 6.128201 5.434300 22 C 3.915983 4.587314 6.198000 4.752699 2.437069 23 C 5.062493 5.077512 2.789383 5.183533 6.521021 24 C 4.943356 5.555359 7.045894 5.336034 3.586066 25 C 5.647307 3.482067 4.227175 6.576376 6.158369 26 C 6.168686 6.700494 8.340288 6.599757 4.727591 27 C 5.221019 5.785612 7.051762 5.389566 4.120839 28 C 7.358860 7.821068 9.440778 7.676085 5.973973 29 C 6.581537 7.050303 8.319510 6.659475 5.504701 30 C 7.539536 7.976959 9.435065 7.705167 6.302076 31 C 8.918548 9.301047 10.737494 9.016318 7.717571 32 H 1.092618 2.820456 2.629916 2.150229 2.108304 33 H 2.801476 1.090914 3.464446 4.148507 2.583268 34 H 2.761979 1.088466 2.830901 4.234243 3.117339 35 H 2.165059 4.180549 3.548278 1.089608 2.745076 36 H 2.173335 4.243958 2.709036 1.091597 3.443627 37 H 2.164290 4.701712 4.017144 1.092084 2.717121 38 H 3.225623 2.420312 2.734868 3.778456 3.760829 39 H 3.764696 3.876369 2.128195 3.649035 4.958604 40 H 5.137196 5.075627 3.422139 5.619739 6.451419 41 H 5.626339 5.709204 3.420811 5.397532 7.033209 42 H 5.096074 2.872842 3.941508 6.406544 5.613171 43 H 4.950038 5.467482 7.200232 5.791713 3.496165 44 H 6.496047 4.465614 5.023393 7.292469 6.999137 45 H 6.352842 6.887153 8.609809 6.898000 4.855226 46 H 4.568579 5.174299 6.202521 4.638897 3.713051 47 H 8.297402 8.728789 10.425962 8.646583 6.869733 48 H 7.043973 7.472160 8.564490 6.993489 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633061 6.826974 0.000000 19 C 1.381734 2.781346 7.990102 0.000000 20 C 2.750477 1.389601 8.157707 2.421299 0.000000 21 C 3.758071 4.310704 6.812301 4.515530 4.990878 22 C 6.652830 7.302864 1.365149 8.000027 8.562576 23 C 2.360180 2.382279 8.642881 1.383971 1.382926 24 C 7.907550 7.806804 1.474515 9.258151 9.173347 25 C 4.882511 4.336142 7.258639 5.549838 5.060482 26 C 9.118973 9.163337 2.508882 10.482213 10.525470 27 C 8.100488 7.582965 2.482649 9.404678 8.955328 28 C 10.311681 10.155809 3.777638 11.668603 11.532145 29 C 9.419434 8.749934 3.760813 10.707162 10.112909 30 C 10.450099 9.974535 4.269020 11.774558 11.348911 31 C 11.799225 11.195622 5.702845 13.109800 12.561106 32 H 2.730340 3.847397 4.308751 3.954218 4.807952 33 H 4.129571 4.489626 3.619954 5.458294 5.741313 34 H 2.886438 4.124122 4.769270 4.158718 5.113076 35 H 4.558234 3.852405 4.094877 5.580386 5.004141 36 H 3.371892 3.011339 5.346889 4.154558 3.853846 37 H 4.539828 4.635411 4.297721 5.500928 5.579133 38 H 4.019239 2.902834 4.940678 5.075032 4.221753 39 H 3.346577 1.082517 6.628935 3.863807 2.145902 40 H 2.150235 3.863638 8.634774 1.082349 3.406734 41 H 3.833451 2.163846 8.932693 3.394930 1.083091 42 H 3.696358 4.807708 7.076386 4.381794 5.368615 43 H 7.572337 8.342221 2.208861 8.907807 9.588275 44 H 5.767001 4.884362 7.970786 6.329743 5.514288 45 H 9.243732 9.554885 2.738303 10.607394 10.889565 46 H 7.335670 6.621386 2.669118 8.596809 7.983876 47 H 11.243933 11.186319 4.651800 12.608712 12.560760 48 H 9.755749 8.829149 4.627757 10.990569 10.160945 21 22 23 24 25 21 C 0.000000 22 C 6.877803 0.000000 23 C 5.057548 8.841450 0.000000 24 C 7.794956 2.536578 9.798865 0.000000 25 C 2.090439 7.684998 5.602171 7.940343 0.000000 26 C 8.857012 3.024695 11.097468 1.399334 9.079442 27 C 7.922878 3.767706 9.755931 1.398602 7.708935 28 C 9.882719 4.405924 12.201027 2.419729 9.891850 29 C 9.052144 4.948740 10.989671 2.419707 8.645857 30 C 9.974055 5.208875 12.155770 2.794668 9.697421 31 C 11.198697 6.619079 13.430801 4.228510 10.770617 32 H 4.946469 4.216074 4.823766 5.691126 6.037477 33 H 3.196442 3.838680 6.118601 4.634757 3.873736 34 H 2.646111 4.602982 5.098845 6.028122 4.138328 35 H 6.405431 4.860637 5.737944 4.898926 6.527630 36 H 6.158857 5.777564 4.330554 6.398320 6.582417 37 H 7.007853 4.626078 5.936658 5.362726 7.594298 38 H 3.697732 5.684350 5.121584 5.621480 3.161266 39 H 4.699152 7.294516 3.367809 7.439049 4.285023 40 H 5.021373 8.493841 2.159851 9.967294 6.293848 41 H 5.777347 9.439227 2.140006 9.853109 5.529349 42 H 1.080589 6.935187 5.160580 8.175315 3.149344 43 H 7.616480 1.079278 9.812371 2.940954 8.493892 44 H 3.134861 8.510273 6.188783 8.512314 1.080665 45 H 9.031873 2.728238 11.339629 2.159880 9.482223 46 H 7.297727 4.030394 8.850712 2.142379 6.971222 47 H 10.747656 5.066261 13.191202 3.402144 10.819004 48 H 9.357858 5.889135 11.141969 3.402306 8.719006 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140782 8.073323 7.518209 8.387592 33 H 5.729849 4.912637 6.821085 6.148388 7.004288 34 H 7.064844 6.465875 8.276929 7.770567 8.591737 35 H 6.222865 4.700757 7.165004 5.885065 7.023184 36 H 7.680227 6.374568 8.740137 7.612975 8.713964 37 H 6.504153 5.571657 7.605254 6.821187 7.746610 38 H 6.953984 5.251502 7.800877 6.323457 7.529352 39 H 8.825429 7.036144 9.710166 8.110573 9.395170 40 H 11.131890 10.222919 12.367281 11.552763 12.563530 41 H 11.230161 9.506850 12.165140 10.587589 11.875876 42 H 9.166810 8.467257 10.273064 9.652227 10.497016 43 H 2.914287 4.308198 4.247705 5.307130 5.285074 44 H 9.651567 8.130458 10.352803 8.945589 10.031747 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792685 0.000000 33 H 8.323039 3.266361 0.000000 34 H 9.955419 2.609239 1.777474 0.000000 35 H 8.269968 3.056907 4.252499 4.737691 0.000000 36 H 9.998117 2.499118 4.718428 4.534226 1.773728 37 H 9.061804 2.475841 4.855542 4.874939 1.772307 38 H 8.696769 4.038326 2.602119 3.469907 3.476142 39 H 10.547028 4.309730 4.531629 4.586280 3.548041 40 H 13.925689 4.478116 6.132917 4.635865 6.449547 41 H 13.025599 5.787436 6.596934 6.114252 5.568001 42 H 11.768211 4.909003 3.577180 2.545420 6.839458 43 H 6.624427 5.149969 4.681327 5.387647 5.914989 44 H 11.007239 6.968967 4.770271 5.190431 7.125859 45 H 4.580118 6.836559 5.939391 7.089116 6.680802 46 H 4.595369 5.573773 4.417171 5.955158 3.853200 47 H 2.673005 8.950171 7.712417 9.118754 8.180599 48 H 2.673250 8.046658 6.631846 8.289503 6.106298 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979972 4.813311 0.000000 39 H 3.160105 4.704807 2.417814 0.000000 40 H 4.958589 6.145961 6.051969 4.946065 0.000000 41 H 4.520976 6.285802 4.772440 2.497970 4.292602 42 H 6.427910 7.183835 4.527285 5.369711 4.667899 43 H 6.811895 5.585112 6.679989 8.355053 9.333332 44 H 7.265420 8.341871 3.684971 4.668813 7.108445 45 H 7.984110 6.705846 7.484085 9.328875 11.167668 46 H 5.550982 4.970073 4.332533 6.017782 9.468320 47 H 9.722226 8.513532 8.833320 10.767385 13.269060 48 H 7.862492 7.240347 6.401307 8.083099 11.894696 41 42 43 44 45 41 H 0.000000 42 H 6.243816 0.000000 43 H 10.483844 7.600776 0.000000 44 H 5.794006 4.164927 9.321560 0.000000 45 H 11.664740 9.218092 2.254604 10.136919 0.000000 46 H 8.489365 7.909410 4.778120 7.366574 4.288357 47 H 13.215241 11.089563 4.697718 11.287701 2.452659 48 H 10.532390 10.049571 6.327489 8.897969 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747191 0.0627366 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4853798410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2253. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2270 2147. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3462 3185. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002732 -0.000002022 2 9 0.000000378 -0.000002007 -0.000000399 3 9 -0.000000217 0.000001191 0.000000346 4 8 -0.000000278 0.000001273 0.000000522 5 7 0.000000027 -0.000000964 0.000002729 6 7 0.000000144 -0.000000181 -0.000001275 7 7 -0.000000304 0.000000288 0.000003280 8 7 0.000000112 -0.000000801 0.000004776 9 7 -0.000000288 0.000002130 -0.000000593 10 6 0.000000040 0.000000069 0.000000218 11 6 0.000000125 -0.000000295 -0.000001392 12 6 0.000000166 -0.000001115 0.000001222 13 6 -0.000000052 0.000000404 0.000000080 14 6 -0.000000054 0.000000911 -0.000002484 15 6 0.000000212 -0.000000988 -0.000001395 16 6 0.000000076 -0.000000748 0.000000130 17 6 -0.000000368 0.000001734 0.000000487 18 6 0.000000144 -0.000001079 -0.000001588 19 6 0.000000105 -0.000000436 0.000000014 20 6 -0.000000429 0.000002005 0.000000593 21 6 0.000000288 -0.000001617 0.000003549 22 6 0.000000567 -0.000002429 -0.000001739 23 6 -0.000000180 0.000000954 0.000000133 24 6 0.000000151 -0.000000397 -0.000001308 25 6 -0.000000321 0.000000335 0.000004656 26 6 0.000000332 -0.000001152 -0.000001589 27 6 -0.000000160 0.000001033 -0.000000846 28 6 0.000000143 -0.000000502 -0.000001439 29 6 -0.000000200 0.000001655 -0.000000549 30 6 -0.000000066 0.000000942 -0.000001002 31 6 -0.000000488 0.000001447 -0.000000611 32 1 0.000000287 -0.000001170 -0.000001760 33 1 0.000000170 -0.000001242 0.000001283 34 1 0.000000356 -0.000002178 0.000000894 35 1 -0.000000253 0.000001789 -0.000002135 36 1 -0.000000164 0.000001365 -0.000002429 37 1 0.000000010 0.000000618 -0.000003548 38 1 -0.000000307 0.000001391 0.000001601 39 1 -0.000000493 0.000002552 0.000000727 40 1 0.000000238 -0.000001303 -0.000000241 41 1 -0.000000602 0.000003073 0.000000808 42 1 0.000000363 -0.000002592 0.000003274 43 1 0.000000714 -0.000003292 -0.000001980 44 1 -0.000000403 0.000001082 0.000005414 45 1 0.000000478 -0.000002245 -0.000001979 46 1 -0.000000274 0.000001586 -0.000000567 47 1 0.000000255 -0.000001104 -0.000001643 48 1 -0.000000516 0.000002742 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005414 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000053 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 9.09D-13 DEPred=-3.91D-12 R=-2.33D-01 Trust test=-2.33D-01 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-6.83597795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 -0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 -0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94246 0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A40 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 -0.00000 0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 0.00000 0.00000 0.00000 0.00000 2.13087 A43 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A46 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 -0.00000 0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A55 2.14383 0.00000 0.00000 0.00000 0.00000 2.14383 A56 2.21122 -0.00000 0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 -0.00000 0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 0.00000 0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 -0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 0.00000 0.00000 0.00000 0.00000 2.13127 A63 2.12227 -0.00000 0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A65 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10835 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 0.00000 0.00000 -0.00000 -0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10034 A75 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A76 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09935 A77 2.09339 0.00000 0.00000 -0.00000 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D121 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.064125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747296 -1.743869 2.565055 2 9 0 -3.543906 -1.092371 1.743322 3 9 0 -7.012283 -1.094034 -1.394608 4 8 0 -0.864943 0.257792 -1.278733 5 7 0 -2.114309 2.041048 0.697236 6 7 0 1.541046 -1.028301 0.241958 7 7 0 -1.823929 2.732751 -0.429271 8 7 0 -3.466139 3.759464 0.714461 9 7 0 8.629786 0.991877 -1.645766 10 6 0 -1.554005 -0.222523 -0.148072 11 6 0 -0.891262 -1.574448 0.258621 12 6 0 -1.417087 0.803473 1.000045 13 6 0 -3.033848 -0.459038 -0.479763 14 6 0 -0.807075 -2.534120 -0.932210 15 6 0 0.474430 -1.400023 0.874063 16 6 0 -3.958614 -0.880200 0.471260 17 6 0 -3.520166 -0.263916 -1.771318 18 6 0 2.646790 -0.984830 1.067094 19 6 0 -5.295203 -1.101228 0.199478 20 6 0 -4.854854 -0.472620 -2.096962 21 6 0 -3.095911 2.667866 1.360327 22 6 0 2.403119 -1.339600 2.362624 23 6 0 -5.719303 -0.887636 -1.100482 24 6 0 3.942744 -0.568976 0.499852 25 6 0 -2.662257 3.750473 -0.374562 26 6 0 5.123734 -0.629164 1.248033 27 6 0 4.000743 -0.101160 -0.816914 28 6 0 6.329846 -0.228359 0.701866 29 6 0 5.202450 0.301286 -1.373851 30 6 0 6.374287 0.240277 -0.614989 31 6 0 7.622226 0.656017 -1.185700 32 1 0 -1.536919 -2.014356 1.022442 33 1 0 -0.359580 1.030066 1.142968 34 1 0 -1.830278 0.414705 1.928964 35 1 0 -0.148691 -2.126472 -1.698759 36 1 0 -1.794599 -2.698543 -1.367349 37 1 0 -0.410388 -3.498533 -0.607871 38 1 0 -1.055019 1.212075 -1.357892 39 1 0 -2.820831 0.052996 -2.534430 40 1 0 -5.976133 -1.427329 0.975024 41 1 0 -5.224495 -0.319205 -3.103399 42 1 0 -3.498372 2.302360 2.294192 43 1 0 3.089264 -1.380443 3.194716 44 1 0 -2.688756 4.508199 -1.144619 45 1 0 5.108277 -0.998703 2.266755 46 1 0 3.087350 -0.056677 -1.396365 47 1 0 7.239433 -0.279360 1.288869 48 1 0 5.237932 0.664132 -2.394559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417477 0.000000 3 F 8.735689 4.677205 0.000000 4 O 4.623923 4.258239 6.295288 0.000000 5 N 5.099326 3.599495 6.180186 2.940301 0.000000 6 N 2.557119 5.302352 8.708737 3.123350 4.794768 7 N 5.968023 4.723350 6.518832 2.786873 1.353436 8 N 7.173869 4.960333 6.370224 4.795910 2.186479 9 N 9.346067 12.807372 15.782535 9.530135 11.046537 10 C 3.869306 2.879880 5.666231 1.408512 2.480371 11 C 2.834292 3.077866 6.358527 2.391914 3.841880 12 C 3.690902 2.944494 6.375037 2.407376 1.452379 13 C 5.021828 2.367146 4.131356 2.419989 2.912269 14 C 3.907867 4.089908 6.386882 2.813929 5.029525 15 C 1.747038 4.122776 7.828880 3.029323 4.309735 16 C 5.222594 1.354674 3.584979 3.732064 3.462112 17 C 6.261439 3.611038 3.609139 2.750460 3.658286 18 C 2.535371 6.228448 9.968429 4.402190 5.653388 19 C 6.520793 2.334647 2.342973 4.864077 4.498861 20 C 7.398280 4.104931 2.352436 4.137921 4.651522 21 C 5.973693 3.806149 6.089296 4.213112 1.340199 22 C 1.716439 5.984293 10.140359 5.146977 5.882980 23 C 7.482392 3.586292 1.341979 4.990851 4.980458 24 C 3.982000 7.607239 11.130016 5.192375 6.598415 25 C 7.103111 5.358720 6.590331 4.030718 2.090725 26 C 4.704288 8.694127 12.429101 6.560144 7.734512 27 C 4.972034 8.028639 11.072771 4.900717 6.653989 28 C 6.077262 9.966049 13.533551 7.478242 8.743797 29 C 6.288565 9.389239 12.294188 6.068295 7.800714 30 C 6.761105 10.281446 13.475476 7.269616 8.776160 31 C 8.190988 11.675553 14.740257 8.497016 10.013185 32 H 2.769558 2.323300 6.055471 3.302970 4.109190 33 H 3.307903 3.873641 7.430312 2.591608 2.073605 34 H 3.421687 2.289599 6.338422 3.353478 2.059811 35 H 4.373704 4.944165 6.947469 2.524708 5.193522 36 H 4.778748 3.913583 5.458884 3.100327 5.179618 37 H 3.806118 4.597462 7.070048 3.842740 5.940842 38 H 5.232156 4.595929 6.388152 0.976244 2.456185 39 H 6.478039 4.487078 4.492565 2.333284 3.859429 40 H 6.916133 2.572588 2.607651 5.834665 5.198124 41 H 8.356034 5.187761 2.591623 4.761095 5.448750 42 H 5.871203 3.439438 6.122933 4.886819 2.129362 43 H 2.452217 6.796210 11.098881 6.191229 6.709783 44 H 8.040925 6.359078 7.080988 4.627120 3.131972 45 H 4.434232 8.668507 12.661857 7.058939 7.991822 46 H 4.900543 7.409713 10.152768 3.966528 5.986725 47 H 6.776525 10.823489 14.525018 8.518335 9.655404 48 H 7.110700 9.865497 12.416071 6.217336 8.093858 6 7 8 9 10 6 N 0.000000 7 N 5.091081 0.000000 8 N 6.943907 2.249248 0.000000 9 N 7.608867 10.667270 12.630978 0.000000 10 C 3.221916 2.980868 4.500715 10.364722 0.000000 11 C 2.492925 4.460384 5.940404 10.043060 1.559592 12 C 3.560989 2.435277 3.608054 10.391125 1.545828 13 C 4.666325 3.413791 4.405542 11.811226 1.534892 14 C 3.026522 5.387658 7.027897 10.099315 2.552696 15 C 1.294374 4.905196 6.494141 8.864567 2.558479 16 C 5.506430 4.291998 4.672062 12.901716 2.568707 17 C 5.500312 3.695717 4.729651 12.215323 2.549987 18 C 1.380365 6.003902 7.746004 6.860264 4.438966 19 C 6.836770 5.210034 5.218908 14.201807 3.858688 20 C 6.832778 4.716153 5.267178 13.571434 3.841396 21 C 6.034382 2.196545 1.321287 12.220372 3.606534 22 C 2.310260 6.499742 7.947646 7.763656 4.817705 23 C 7.384754 5.360193 5.474149 14.481929 4.324253 24 C 2.458789 6.709633 8.583297 5.385936 5.545636 25 C 6.394102 1.319677 1.353617 11.693419 4.130886 26 C 3.742613 7.898471 9.660780 4.826412 6.834227 27 C 2.833886 6.489077 8.544229 4.828018 5.596187 28 C 4.876887 8.748239 10.576588 3.505721 7.929536 29 C 4.217170 7.494949 9.563707 3.506776 6.886698 30 C 5.069898 8.570745 10.534994 2.591270 7.955502 31 C 6.469613 9.701281 11.670212 1.157428 9.276407 32 H 3.324955 4.972410 6.095386 10.932458 2.140340 33 H 2.942970 2.741420 4.157396 9.412077 2.159262 34 H 4.036593 3.306757 3.916435 11.069091 2.190083 35 H 2.797780 5.294342 7.174491 9.316038 2.829233 36 H 4.062771 5.511787 6.988120 11.061850 2.770414 37 H 3.260728 6.392095 7.985279 10.147204 3.500216 38 H 3.783961 1.940622 4.073983 9.691584 1.941836 39 H 5.282376 3.550577 4.970877 11.523361 2.715781 40 H 7.563371 6.043104 5.768083 15.035091 4.718910 41 H 7.580684 5.294265 5.856911 13.992309 4.713364 42 H 6.379710 3.225871 2.149358 12.819237 4.015003 43 H 3.352576 7.361461 8.691583 7.730172 5.837376 44 H 7.103988 2.100444 2.149676 11.862759 4.965934 45 H 4.101928 8.321525 9.928261 5.627722 7.128804 46 H 2.453408 5.730343 7.871895 5.646261 4.809150 47 H 5.841965 9.704089 11.456497 3.487292 8.910252 48 H 4.845876 7.616523 9.747201 3.488951 7.208556 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904516 3.077205 0.000000 15 C 1.508080 2.906734 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825882 4.481557 17 C 3.570614 3.639053 1.393805 3.635766 4.923980 18 C 3.676831 4.440453 5.910911 4.280969 2.220089 19 C 4.429688 4.394152 2.446938 4.845327 5.816615 20 C 4.740554 4.799802 2.435483 4.689450 6.171574 21 C 4.906267 2.534603 3.628679 6.128225 5.434290 22 C 3.915983 4.587304 6.197997 4.752699 2.437069 23 C 5.062495 5.077511 2.789383 5.183552 6.521020 24 C 4.943357 5.555322 7.045890 5.336044 3.586066 25 C 5.647312 3.482069 4.227189 6.576381 6.158367 26 C 6.168685 6.700469 8.340285 6.599758 4.727590 27 C 5.221021 5.785550 7.051753 5.389592 4.120841 28 C 7.358860 7.821034 9.440775 7.676092 5.973972 29 C 6.581540 7.050238 8.319501 6.659502 5.504702 30 C 7.539537 7.976907 9.435059 7.705185 6.302077 31 C 8.918549 9.300990 10.737486 9.016338 7.717572 32 H 1.092618 2.820464 2.629911 2.150230 2.108304 33 H 2.801472 1.090914 3.464447 4.148498 2.583257 34 H 2.761979 1.088466 2.830896 4.234245 3.117329 35 H 2.165059 4.180544 3.548297 1.089608 2.745072 36 H 2.173335 4.243958 2.709045 1.091597 3.443628 37 H 2.164290 4.701711 4.017148 1.092084 2.717125 38 H 3.225623 2.420313 2.734866 3.778447 3.760837 39 H 3.764697 3.876367 2.128194 3.649039 4.958612 40 H 5.137197 5.075628 3.422139 5.619759 6.451411 41 H 5.626341 5.709203 3.420811 5.397546 7.033215 42 H 5.096098 2.872843 3.941564 6.406581 5.613160 43 H 4.950038 5.467474 7.200228 5.791713 3.496165 44 H 6.496049 4.465615 5.023401 7.292468 6.999136 45 H 6.352838 6.887145 8.609808 6.897990 4.855222 46 H 4.568584 5.174224 6.202509 4.638934 3.713054 47 H 8.297401 8.728763 10.425960 8.646585 6.869732 48 H 7.043977 7.472083 8.564479 6.993525 6.134784 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633048 6.826980 0.000000 19 C 1.381734 2.781345 7.990091 0.000000 20 C 2.750478 1.389601 8.157712 2.421299 0.000000 21 C 3.758120 4.310747 6.812253 4.515587 4.990930 22 C 6.652816 7.302868 1.365150 8.000012 8.562577 23 C 2.360181 2.382279 8.642878 1.383971 1.382926 24 C 7.907537 7.806811 1.474515 9.258141 9.173355 25 C 4.882529 4.336157 7.258612 5.549858 5.060500 26 C 9.118961 9.163345 2.508882 10.482202 10.525479 27 C 8.100473 7.582972 2.482650 9.404669 8.955339 28 C 10.311668 10.155819 3.777637 11.668593 11.532155 29 C 9.419419 8.749942 3.760813 10.707154 10.112922 30 C 10.450084 9.974544 4.269020 11.774549 11.348924 31 C 11.799210 11.195630 5.702844 13.109791 12.561120 32 H 2.730333 3.847389 4.308751 3.954210 4.807943 33 H 4.129571 4.489628 3.619920 5.458293 5.741315 34 H 2.886433 4.124116 4.769241 4.158711 5.113070 35 H 4.558255 3.852431 4.094876 5.580414 5.004174 36 H 3.371915 3.011342 5.346893 4.154586 3.853858 37 H 4.539835 4.635416 4.297737 5.500937 5.579141 38 H 4.019239 2.902830 4.940682 5.075031 4.221749 39 H 3.346577 1.082517 6.628947 3.863806 2.145903 40 H 2.150235 3.863638 8.634760 1.082349 3.406734 41 H 3.833452 2.163846 8.932703 3.394930 1.083091 42 H 3.696430 4.807766 7.076327 4.381876 5.368686 43 H 7.572321 8.342224 2.208862 8.907789 9.588274 44 H 5.767014 4.884370 7.970765 6.329757 5.514299 45 H 9.243720 9.554893 2.738302 10.607382 10.889571 46 H 7.335654 6.621390 2.669118 8.596802 7.983886 47 H 11.243921 11.186329 4.651800 12.608702 12.560771 48 H 9.755734 8.829156 4.627757 10.990562 10.160959 21 22 23 24 25 21 C 0.000000 22 C 6.877769 0.000000 23 C 5.057604 8.841443 0.000000 24 C 7.794884 2.536577 9.798865 0.000000 25 C 2.090439 7.684990 5.602191 7.940295 0.000000 26 C 8.856951 3.024694 11.097467 1.399334 9.079411 27 C 7.922776 3.767704 9.755934 1.398602 7.708848 28 C 9.882641 4.405923 12.201029 2.419729 9.891801 29 C 9.052029 4.948738 10.989676 2.419707 8.645756 30 C 9.973952 5.208874 12.155773 2.794667 9.697341 31 C 11.198583 6.619076 13.430805 4.228509 10.770525 32 H 4.946496 4.216074 4.823758 5.691126 6.037488 33 H 3.196426 3.838670 6.118601 4.634709 3.873737 34 H 2.646111 4.602967 5.098838 6.028082 4.138329 35 H 6.405450 4.860631 5.737976 4.898931 6.527633 36 H 6.158893 5.777565 4.330577 6.398328 6.582421 37 H 7.007874 4.626084 5.936668 5.362752 7.594303 38 H 3.697740 5.684365 5.121582 5.621476 3.161269 39 H 4.699186 7.294526 3.367809 7.439063 4.285034 40 H 5.021430 8.493821 2.159850 9.967280 6.293869 41 H 5.777396 9.439232 2.140006 9.853125 5.529366 42 H 1.080589 6.935139 5.160661 8.175232 3.149344 43 H 7.616441 1.079278 9.812361 2.940952 8.493883 44 H 3.134861 8.510270 6.188796 8.512272 1.080665 45 H 9.031835 2.728237 11.339625 2.159879 9.482217 46 H 7.297616 4.030392 8.850716 2.142379 6.971116 47 H 10.747585 5.066260 13.191203 3.402144 10.818967 48 H 9.357727 5.889133 11.141976 3.402305 8.718881 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717151 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140785 8.073323 7.518212 8.387593 33 H 5.729818 4.912558 6.821043 6.148307 7.004224 34 H 7.064815 6.465816 8.276891 7.770504 8.591683 35 H 6.222860 4.700781 7.165004 5.885091 7.023198 36 H 7.680227 6.374588 8.740141 7.612997 8.713978 37 H 6.504165 5.571707 7.605274 6.821239 7.746648 38 H 6.953991 5.251474 7.800877 6.323426 7.529335 39 H 8.825445 7.036156 9.710183 8.110588 9.395186 40 H 11.131875 10.222907 12.367266 11.552751 12.563516 41 H 11.230177 9.506870 12.165159 10.587612 11.875898 42 H 9.166733 8.467149 10.272970 9.652106 10.496900 43 H 2.914286 4.308194 4.247702 5.307126 5.285070 44 H 9.651543 8.130374 10.352762 8.945491 10.031671 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322971 3.266367 0.000000 34 H 9.955361 2.609249 1.777474 0.000000 35 H 8.269984 3.056907 4.252484 4.737689 0.000000 36 H 9.998133 2.499122 4.718420 4.534232 1.773728 37 H 9.061846 2.475837 4.855535 4.874941 1.772308 38 H 8.696749 4.038326 2.602127 3.469906 3.476135 39 H 10.547045 4.309722 4.531630 4.586274 3.548063 40 H 13.925675 4.478111 6.132916 4.635861 6.449573 41 H 13.025624 5.787427 6.596935 6.114246 5.568034 42 H 11.768084 4.909041 3.577158 2.545421 6.839486 43 H 6.624422 5.149969 4.681319 5.387632 5.914982 44 H 11.007150 6.968974 4.770275 5.190432 7.125858 45 H 4.580119 6.836555 5.939382 7.089103 6.680784 46 H 4.595369 5.573777 4.417074 5.955089 3.853240 47 H 2.673004 8.950170 7.712385 9.118724 8.180594 48 H 2.673250 8.046663 6.631753 8.289431 6.106334 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979950 4.813305 0.000000 39 H 3.160094 4.704808 2.417809 0.000000 40 H 4.958621 6.145971 6.051968 4.946065 0.000000 41 H 4.520984 6.285810 4.772436 2.497971 4.292602 42 H 6.427966 7.183869 4.527296 5.369757 4.667985 43 H 6.811897 5.585117 6.680006 8.355063 9.333309 44 H 7.265414 8.341871 3.684971 4.668817 7.108461 45 H 7.984101 6.705839 7.484105 9.328890 11.167651 46 H 5.551011 4.970137 4.332485 6.017792 9.468310 47 H 9.722226 8.513545 8.833327 10.767404 13.269044 48 H 7.862521 7.240411 6.401262 8.083113 11.894686 41 42 43 44 45 41 H 0.000000 42 H 6.243884 0.000000 43 H 10.483848 7.600719 0.000000 44 H 5.794016 4.164927 9.321558 0.000000 45 H 11.664752 9.218035 2.254607 10.136921 0.000000 46 H 8.489384 7.909298 4.778116 7.366469 4.288357 47 H 13.215260 11.089473 4.697717 11.287672 2.452660 48 H 10.532416 10.049437 6.327484 8.897842 4.950725 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747181 0.0627370 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4856724205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1280 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3313 2885. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000729 -0.000002762 -0.000001605 2 9 0.000000456 -0.000002077 -0.000000205 3 9 -0.000000271 0.000001190 0.000000253 4 8 -0.000000277 0.000001426 0.000000615 5 7 0.000000143 -0.000000502 0.000002499 6 7 -0.000000248 -0.000000446 -0.000001366 7 7 -0.000000066 0.000000451 0.000003539 8 7 -0.000000258 -0.000001148 0.000005036 9 7 -0.000000407 0.000002020 -0.000000520 10 6 -0.000000114 0.000000045 0.000000041 11 6 0.000000140 -0.000000451 -0.000001460 12 6 0.000000169 -0.000001324 0.000001257 13 6 -0.000000047 0.000000272 0.000000617 14 6 -0.000000182 0.000001074 -0.000002284 15 6 0.000000295 -0.000000642 -0.000001886 16 6 0.000000336 -0.000000504 -0.000000600 17 6 -0.000000326 0.000001692 0.000000485 18 6 0.000000660 -0.000000856 -0.000001144 19 6 -0.000000149 -0.000000470 -0.000000248 20 6 -0.000000280 0.000002054 0.000000445 21 6 -0.000000178 -0.000001330 0.000003500 22 6 0.000000368 -0.000002522 -0.000002007 23 6 -0.000000181 0.000000811 0.000000755 24 6 -0.000000002 -0.000000427 -0.000001289 25 6 0.000000130 -0.000000071 0.000004467 26 6 0.000000148 -0.000001144 -0.000001592 27 6 -0.000000126 0.000000939 -0.000000700 28 6 0.000000231 -0.000000401 -0.000001672 29 6 -0.000000253 0.000001661 -0.000000671 30 6 -0.000000100 0.000000803 -0.000000693 31 6 -0.000000207 0.000001627 -0.000000813 32 1 0.000000247 -0.000001205 -0.000001705 33 1 0.000000222 -0.000001283 0.000001199 34 1 0.000000399 -0.000002038 0.000000921 35 1 -0.000000248 0.000001745 -0.000002160 36 1 -0.000000177 0.000001350 -0.000002431 37 1 0.000000060 0.000000569 -0.000003584 38 1 -0.000000349 0.000001367 0.000001533 39 1 -0.000000547 0.000002599 0.000000657 40 1 0.000000307 -0.000001281 -0.000000224 41 1 -0.000000580 0.000003086 0.000000772 42 1 0.000000403 -0.000002645 0.000003208 43 1 0.000000639 -0.000003344 -0.000001990 44 1 -0.000000457 0.000001112 0.000005489 45 1 0.000000519 -0.000002213 -0.000001969 46 1 -0.000000309 0.000001590 -0.000000625 47 1 0.000000240 -0.000001111 -0.000001619 48 1 -0.000000501 0.000002716 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005489 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000085 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 7.09D-11 DEPred=-3.06D-11 R=-2.32D+00 Trust test=-2.32D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.27198379D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39128 0.60872 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 -0.00000 0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 -0.00000 0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 0.00000 -0.00000 2.18722 R16 2.94720 0.00000 -0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 -0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 -0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 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-3.13974 -0.00000 -0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 -0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 -0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.888338D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747300 -1.743851 2.565059 2 9 0 -3.543911 -1.092377 1.743316 3 9 0 -7.012272 -1.094039 -1.394632 4 8 0 -0.864939 0.257813 -1.278718 5 7 0 -2.114325 2.041050 0.697255 6 7 0 1.541051 -1.028295 0.241959 7 7 0 -1.823935 2.732767 -0.429240 8 7 0 -3.466186 3.759441 0.714469 9 7 0 8.629798 0.991835 -1.645788 10 6 0 -1.554004 -0.222512 -0.148063 11 6 0 -0.891258 -1.574437 0.258625 12 6 0 -1.417096 0.803478 1.000060 13 6 0 -3.033844 -0.459031 -0.479763 14 6 0 -0.807071 -2.534106 -0.932208 15 6 0 0.474434 -1.400011 0.874065 16 6 0 -3.958614 -0.880201 0.471252 17 6 0 -3.520157 -0.263904 -1.771320 18 6 0 2.646796 -0.984823 1.067095 19 6 0 -5.295201 -1.101233 0.199463 20 6 0 -4.854841 -0.472613 -2.096971 21 6 0 -3.095952 2.667844 1.360333 22 6 0 2.403124 -1.339588 2.362625 23 6 0 -5.719295 -0.887637 -1.100498 24 6 0 3.942750 -0.568977 0.499849 25 6 0 -2.662283 3.750474 -0.374538 26 6 0 5.123737 -0.629138 1.248038 27 6 0 4.000755 -0.101197 -0.816930 28 6 0 6.329850 -0.228343 0.701866 29 6 0 5.202464 0.301239 -1.373872 30 6 0 6.374297 0.240255 -0.615002 31 6 0 7.622237 0.655984 -1.185719 32 1 0 -1.536913 -2.014348 1.022445 33 1 0 -0.359590 1.030077 1.142986 34 1 0 -1.830287 0.414704 1.928977 35 1 0 -0.148693 -2.126452 -1.698760 36 1 0 -1.794596 -2.698534 -1.367343 37 1 0 -0.410376 -3.498517 -0.607874 38 1 0 -1.055017 1.212096 -1.357872 39 1 0 -2.820819 0.053015 -2.534427 40 1 0 -5.976132 -1.427341 0.975004 41 1 0 -5.224478 -0.319194 -3.103409 42 1 0 -3.498423 2.302323 2.294186 43 1 0 3.089269 -1.380433 3.194718 44 1 0 -2.688780 4.508206 -1.144588 45 1 0 5.108277 -0.998646 2.266771 46 1 0 3.087365 -0.056734 -1.396387 47 1 0 7.239434 -0.279324 1.288875 48 1 0 5.237949 0.664056 -2.394589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417485 0.000000 3 F 8.735695 4.677205 0.000000 4 O 4.623916 4.258238 6.295287 0.000000 5 N 5.099320 3.599490 6.180183 2.940301 0.000000 6 N 2.557119 5.302359 8.708736 3.123350 4.794783 7 N 5.968013 4.723351 6.518839 2.786877 1.353436 8 N 7.173867 4.960313 6.370189 4.795903 2.186479 9 N 9.346068 12.807387 15.782532 9.530140 11.046578 10 C 3.869303 2.879880 5.666231 1.408511 2.480370 11 C 2.834292 3.077866 6.358526 2.391915 3.841879 12 C 3.690897 2.944493 6.375038 2.407375 1.452379 13 C 5.021828 2.367145 4.131357 2.419988 2.912266 14 C 3.907870 4.089902 6.386873 2.813935 5.029524 15 C 1.747038 4.122782 7.828881 3.029319 4.309738 16 C 5.222599 1.354674 3.584980 3.732063 3.462108 17 C 6.261439 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228458 9.968431 4.402188 5.653402 19 C 6.520799 2.334647 2.342973 4.864077 4.498857 20 C 7.398281 4.104930 2.352436 4.137920 4.651520 21 C 5.973692 3.806128 6.089266 4.213105 1.340199 22 C 1.716439 5.984303 10.140363 5.146970 5.882985 23 C 7.482396 3.586292 1.341979 4.990851 4.980455 24 C 3.982000 7.607250 11.130016 5.192375 6.598437 25 C 7.103105 5.358711 6.590319 4.030715 2.090724 26 C 4.704288 8.694136 12.429101 6.560138 7.734520 27 C 4.972035 8.028654 11.072770 4.900726 6.654035 28 C 6.077263 9.966059 13.533549 7.478239 8.743813 29 C 6.288566 9.389254 12.294185 6.068304 7.800763 30 C 6.761107 10.281460 13.475473 7.269619 8.776194 31 C 8.190989 11.675567 14.740254 8.497020 10.013223 32 H 2.769559 2.323300 6.055475 3.302971 4.109186 33 H 3.307896 3.873642 7.430312 2.591605 2.073605 34 H 3.421683 2.289600 6.338426 3.353478 2.059810 35 H 4.373711 4.944159 6.947452 2.524711 5.193522 36 H 4.778749 3.913571 5.458872 3.100339 5.179619 37 H 3.806122 4.597460 7.070045 3.842743 5.940842 38 H 5.232147 4.595928 6.388153 0.976243 2.456185 39 H 6.478037 4.487078 4.492565 2.333284 3.859429 40 H 6.916140 2.572587 2.607652 5.834664 5.198119 41 H 8.356035 5.187761 2.591623 4.761094 5.448748 42 H 5.871206 3.439406 6.122890 4.886809 2.129362 43 H 2.452216 6.796221 11.098886 6.191222 6.709788 44 H 8.040917 6.359070 7.080978 4.627119 3.131971 45 H 4.434233 8.668514 12.661859 7.058929 7.991815 46 H 4.900543 7.409731 10.152766 3.966546 5.986786 47 H 6.776525 10.823498 14.525016 8.518328 9.655411 48 H 7.110700 9.865515 12.416067 6.217350 8.093920 6 7 8 9 10 6 N 0.000000 7 N 5.091092 0.000000 8 N 6.943925 2.249248 0.000000 9 N 7.608867 10.667304 12.631045 0.000000 10 C 3.221920 2.980872 4.500706 10.364731 0.000000 11 C 2.492925 4.460386 5.940396 10.043060 1.559592 12 C 3.561002 2.435276 3.608054 10.391154 1.545828 13 C 4.666327 3.413796 4.405521 11.811231 1.534891 14 C 3.026518 5.387665 7.027885 10.099305 2.552696 15 C 1.294373 4.905197 6.494144 8.864567 2.558479 16 C 5.506434 4.292002 4.672037 12.901724 2.568706 17 C 5.500310 3.695725 4.729627 12.215320 2.549987 18 C 1.380366 6.003909 7.746026 6.860265 4.438969 19 C 6.836773 5.210039 5.218878 14.201812 3.858688 20 C 6.832775 4.716161 5.267148 13.571429 3.841395 21 C 6.034401 2.196545 1.321286 12.220433 3.606524 22 C 2.310260 6.499739 7.947661 7.763658 4.817705 23 C 7.384754 5.360199 5.474116 14.481927 4.324253 24 C 2.458788 6.709648 8.583333 5.385936 5.545642 25 C 6.394115 1.319677 1.353617 11.693471 4.130883 26 C 3.742614 7.898469 9.660802 4.826412 6.834228 27 C 2.833884 6.489120 8.544292 4.828019 5.596200 28 C 4.876888 8.748245 10.576621 3.505720 7.929538 29 C 4.217169 7.494994 9.563776 3.506777 6.886711 30 C 5.069898 8.570772 10.535049 2.591270 7.955510 31 C 6.469613 9.701312 11.670274 1.157428 9.276416 32 H 3.324954 4.972411 6.095374 10.932457 2.140340 33 H 2.942988 2.741414 4.157402 9.412111 2.159262 34 H 4.036606 3.306757 3.916435 11.069119 2.190084 35 H 2.797781 5.294348 7.174481 9.316031 2.829231 36 H 4.062769 5.511798 6.988104 11.061842 2.770417 37 H 3.260718 6.392101 7.985269 10.147180 3.500217 38 H 3.783964 1.940627 4.073979 9.691597 1.941836 39 H 5.282372 3.550586 4.970857 11.523355 2.715781 40 H 7.563375 6.043107 5.768052 15.035098 4.718910 41 H 7.580679 5.294274 5.856881 13.992299 4.713363 42 H 6.379729 3.225871 2.149358 12.819303 4.014989 43 H 3.352576 7.361457 8.691601 7.730176 5.837375 44 H 7.104001 2.100444 2.149675 11.862811 4.965932 45 H 4.101931 8.321507 9.928265 5.627721 7.128800 46 H 2.453405 5.730406 7.871971 5.646261 4.809169 47 H 5.841966 9.704086 11.456521 3.487292 8.910252 48 H 4.845874 7.616585 9.747288 3.488952 7.208572 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077200 0.000000 15 C 1.508080 2.906738 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825875 4.481559 17 C 3.570614 3.639054 1.393805 3.635761 4.923978 18 C 3.676832 4.440465 5.910913 4.280968 2.220089 19 C 4.429688 4.394152 2.446938 4.845318 5.816618 20 C 4.740553 4.799802 2.435483 4.689443 6.171572 21 C 4.906259 2.534603 3.628658 6.128213 5.434294 22 C 3.915983 4.587308 6.197998 4.752699 2.437069 23 C 5.062494 5.077512 2.789383 5.183543 6.521020 24 C 4.943357 5.555339 7.045892 5.336040 3.586066 25 C 5.647309 3.482068 4.227181 6.576378 6.158368 26 C 6.168686 6.700476 8.340285 6.599762 4.727591 27 C 5.221019 5.785585 7.051760 5.389575 4.120840 28 C 7.358861 7.821045 9.440775 7.676092 5.973973 29 C 6.581538 7.050274 8.319507 6.659486 5.504701 30 C 7.539537 7.976932 9.435062 7.705176 6.302077 31 C 8.918548 9.301018 10.737490 9.016328 7.717572 32 H 1.092618 2.820461 2.629913 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148502 2.583262 34 H 2.761979 1.088466 2.830899 4.234244 3.117333 35 H 2.165059 4.180546 3.548287 1.089608 2.745075 36 H 2.173335 4.243959 2.709042 1.091597 3.443628 37 H 2.164290 4.701711 4.017147 1.092084 2.717123 38 H 3.225623 2.420313 2.734867 3.778451 3.760834 39 H 3.764697 3.876368 2.128195 3.649038 4.958608 40 H 5.137196 5.075627 3.422139 5.619749 6.451414 41 H 5.626340 5.709204 3.420811 5.397539 7.033212 42 H 5.096085 2.872842 3.941535 6.406562 5.613164 43 H 4.950038 5.467478 7.200229 5.791713 3.496165 44 H 6.496048 4.465614 5.023396 7.292468 6.999137 45 H 6.352842 6.887140 8.609806 6.898002 4.855226 46 H 4.568580 5.174272 6.202519 4.638908 3.713052 47 H 8.297402 8.728768 10.425959 8.646589 6.869733 48 H 7.043974 7.472129 8.564487 6.993501 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633054 6.826978 0.000000 19 C 1.381734 2.781346 7.990096 0.000000 20 C 2.750477 1.389601 8.157710 2.421299 0.000000 21 C 3.758095 4.310724 6.812276 4.515558 4.990903 22 C 6.652822 7.302866 1.365150 8.000018 8.562576 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907543 7.806809 1.474515 9.258146 9.173352 25 C 4.882519 4.336148 7.258626 5.549847 5.060489 26 C 9.118965 9.163341 2.508882 10.482206 10.525474 27 C 8.100482 7.582971 2.482649 9.404675 8.955336 28 C 10.311673 10.155814 3.777638 11.668597 11.532150 29 C 9.419428 8.749941 3.760813 10.707160 10.112918 30 C 10.450091 9.974541 4.269020 11.774554 11.348919 31 C 11.799217 11.195627 5.702844 13.109796 12.561115 32 H 2.730336 3.847393 4.308751 3.954213 4.807947 33 H 4.129571 4.489627 3.619936 5.458294 5.741314 34 H 2.886436 4.124120 4.769253 4.158715 5.113073 35 H 4.558244 3.852417 4.094878 5.580400 5.004157 36 H 3.371904 3.011342 5.346892 4.154573 3.853853 37 H 4.539832 4.635414 4.297729 5.500934 5.579138 38 H 4.019239 2.902831 4.940682 5.075031 4.221750 39 H 3.346577 1.082517 6.628942 3.863807 2.145902 40 H 2.150235 3.863638 8.634766 1.082349 3.406734 41 H 3.833451 2.163846 8.932699 3.394930 1.083091 42 H 3.696393 4.807737 7.076355 4.381834 5.368650 43 H 7.572327 8.342222 2.208862 8.907796 9.588274 44 H 5.767006 4.884365 7.970776 6.329749 5.514292 45 H 9.243723 9.554888 2.738303 10.607385 10.889567 46 H 7.335666 6.621393 2.669118 8.596809 7.983885 47 H 11.243925 11.186324 4.651800 12.608705 12.560765 48 H 9.755744 8.829156 4.627757 10.990568 10.160955 21 22 23 24 25 21 C 0.000000 22 C 6.877785 0.000000 23 C 5.057575 8.841446 0.000000 24 C 7.794919 2.536577 9.798866 0.000000 25 C 2.090439 7.684994 5.602180 7.940319 0.000000 26 C 8.856973 3.024694 11.097467 1.399334 9.079419 27 C 7.922835 3.767705 9.755935 1.398602 7.708901 28 C 9.882673 4.405924 12.201028 2.419729 9.891819 29 C 9.052093 4.948740 10.989675 2.419707 8.645816 30 C 9.974003 5.208875 12.155772 2.794668 9.697382 31 C 11.198640 6.619078 13.430804 4.228509 10.770573 32 H 4.946482 4.216074 4.823762 5.691126 6.037482 33 H 3.196434 3.838675 6.118601 4.634731 3.873736 34 H 2.646111 4.602972 5.098842 6.028100 4.138328 35 H 6.405440 4.860636 5.737960 4.898931 6.527630 36 H 6.158876 5.777565 4.330567 6.398325 6.582419 37 H 7.007864 4.626080 5.936664 5.362738 7.594300 38 H 3.697736 5.684359 5.121582 5.621480 3.161267 39 H 4.699168 7.294522 3.367809 7.439058 4.285027 40 H 5.021400 8.493829 2.159851 9.967286 6.293857 41 H 5.777371 9.439229 2.140006 9.853118 5.529356 42 H 1.080589 6.935161 5.160619 8.175272 3.149344 43 H 7.616460 1.079278 9.812365 2.940954 8.493888 44 H 3.134861 8.510272 6.188788 8.512295 1.080665 45 H 9.031840 2.728237 11.339626 2.159879 9.482207 46 H 7.297687 4.030394 8.850718 2.142379 6.971187 47 H 10.747609 5.066261 13.191202 3.402144 10.818975 48 H 9.357805 5.889135 11.141975 3.402306 8.718959 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140783 8.073323 7.518210 8.387593 33 H 5.729826 4.912603 6.821058 6.148351 7.004254 34 H 7.064823 6.465849 8.276904 7.770538 8.591708 35 H 6.222868 4.700766 7.165009 5.885076 7.023193 36 H 7.680231 6.374575 8.740143 7.612984 8.713972 37 H 6.504164 5.571675 7.605268 6.821207 7.746628 38 H 6.953986 5.251494 7.800875 6.323447 7.529345 39 H 8.825438 7.036154 9.710176 8.110584 9.395180 40 H 11.131881 10.222914 12.367272 11.552758 12.563523 41 H 11.230170 9.506863 12.165150 10.587604 11.875889 42 H 9.166763 8.467209 10.273009 9.652172 10.496957 43 H 2.914286 4.308197 4.247704 5.307129 5.285073 44 H 9.651549 8.130427 10.352777 8.945551 10.031711 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323003 3.266365 0.000000 34 H 9.955388 2.609245 1.777474 0.000000 35 H 8.269977 3.056907 4.252491 4.737690 0.000000 36 H 9.998126 2.499119 4.718425 4.534230 1.773728 37 H 9.061824 2.475840 4.855538 4.874941 1.772307 38 H 8.696761 4.038326 2.602123 3.469907 3.476138 39 H 10.547038 4.309726 4.531629 4.586278 3.548052 40 H 13.925682 4.478113 6.132917 4.635863 6.449560 41 H 13.025613 5.787431 6.596934 6.114249 5.568017 42 H 11.768146 4.909021 3.577170 2.545420 6.839471 43 H 6.624426 5.149969 4.681324 5.387638 5.914987 44 H 11.007197 6.968970 4.770273 5.190431 7.125857 45 H 4.580118 6.836559 5.939375 7.089099 6.680802 46 H 4.595369 5.573773 4.417134 5.955131 3.853211 47 H 2.673004 8.950171 7.712392 9.118730 8.180604 48 H 2.673250 8.046659 6.631807 8.289472 6.106310 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979962 4.813308 0.000000 39 H 3.160101 4.704808 2.417811 0.000000 40 H 4.958605 6.145967 6.051968 4.946065 0.000000 41 H 4.520981 6.285807 4.772437 2.497970 4.292602 42 H 6.427938 7.183852 4.527291 5.369734 4.667941 43 H 6.811896 5.585114 6.679999 8.355059 9.333318 44 H 7.265417 8.341870 3.684971 4.668814 7.108452 45 H 7.984113 6.705853 7.484091 9.328883 11.167657 46 H 5.550991 4.970092 4.332521 6.017792 9.468318 47 H 9.722231 8.513545 8.833319 10.767395 13.269049 48 H 7.862502 7.240369 6.401293 8.083110 11.894693 41 42 43 44 45 41 H 0.000000 42 H 6.243849 0.000000 43 H 10.483845 7.600745 0.000000 44 H 5.794009 4.164927 9.321561 0.000000 45 H 11.664746 9.218049 2.254604 10.136907 0.000000 46 H 8.489378 7.909367 4.778119 7.366541 4.288357 47 H 13.215251 11.089506 4.697718 11.287676 2.452659 48 H 10.532407 10.049514 6.327489 8.897923 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747187 0.0627368 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4855442325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2261 2088. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3542 235. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000561 -0.000002714 -0.000001894 2 9 0.000000384 -0.000002023 -0.000000390 3 9 -0.000000218 0.000001180 0.000000316 4 8 -0.000000223 0.000001310 0.000000539 5 7 0.000000179 -0.000000883 0.000002663 6 7 0.000000062 -0.000000157 -0.000001280 7 7 -0.000000265 0.000000365 0.000003389 8 7 0.000000001 -0.000000919 0.000004733 9 7 -0.000000366 0.000002078 -0.000000573 10 6 -0.000000040 0.000000116 0.000000143 11 6 0.000000154 -0.000000389 -0.000001379 12 6 0.000000145 -0.000001128 0.000001253 13 6 -0.000000080 0.000000359 0.000000203 14 6 -0.000000088 0.000000926 -0.000002450 15 6 0.000000278 -0.000000970 -0.000001510 16 6 0.000000126 -0.000000688 -0.000000006 17 6 -0.000000370 0.000001722 0.000000468 18 6 0.000000270 -0.000001095 -0.000001485 19 6 0.000000113 -0.000000452 -0.000000000 20 6 -0.000000379 0.000002024 0.000000558 21 6 0.000000086 -0.000001597 0.000003541 22 6 0.000000518 -0.000002425 -0.000001844 23 6 -0.000000208 0.000000933 0.000000243 24 6 0.000000110 -0.000000394 -0.000001275 25 6 -0.000000191 0.000000306 0.000004638 26 6 0.000000280 -0.000001142 -0.000001573 27 6 -0.000000151 0.000001021 -0.000000855 28 6 0.000000141 -0.000000542 -0.000001355 29 6 -0.000000342 0.000001650 -0.000000626 30 6 -0.000000135 0.000000888 -0.000000941 31 6 -0.000000233 0.000001558 -0.000000708 32 1 0.000000275 -0.000001152 -0.000001747 33 1 0.000000188 -0.000001265 0.000001247 34 1 0.000000365 -0.000002152 0.000000912 35 1 -0.000000248 0.000001788 -0.000002149 36 1 -0.000000170 0.000001371 -0.000002421 37 1 0.000000011 0.000000619 -0.000003548 38 1 -0.000000339 0.000001381 0.000001607 39 1 -0.000000506 0.000002560 0.000000717 40 1 0.000000247 -0.000001301 -0.000000230 41 1 -0.000000602 0.000003072 0.000000795 42 1 0.000000367 -0.000002612 0.000003271 43 1 0.000000694 -0.000003307 -0.000001988 44 1 -0.000000409 0.000001084 0.000005444 45 1 0.000000500 -0.000002240 -0.000002002 46 1 -0.000000262 0.000001600 -0.000000571 47 1 0.000000279 -0.000001119 -0.000001635 48 1 -0.000000508 0.000002751 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005444 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000018 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= -3.37D-11 DEPred=-3.89D-11 R= 8.65D-01 Trust test= 8.65D-01 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-6.15721132D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 -0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 -0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87553 A24 1.89761 0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 -0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 -0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A40 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 -0.00000 0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 -0.00000 0.00000 0.00000 0.00000 2.13087 A43 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A46 2.07484 -0.00000 0.00000 0.00000 0.00000 2.07484 A47 2.20837 0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 -0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11276 -0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 0.00000 0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A55 2.14383 0.00000 0.00000 0.00000 0.00000 2.14383 A56 2.21121 0.00000 0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 0.00000 0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 -0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 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2.09339 A78 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A79 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A80 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A81 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A82 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D2 3.12155 -0.00000 0.00000 -0.00000 -0.00000 3.12155 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.13165 0.00000 0.00000 -0.00000 -0.00000 3.13165 D5 -2.81277 -0.00000 0.00000 0.00000 0.00000 -2.81277 D6 -0.73142 0.00000 0.00000 0.00000 0.00000 -0.73142 D7 1.38944 0.00000 0.00000 0.00000 0.00000 1.38945 D8 3.11486 0.00000 0.00000 -0.00000 -0.00000 3.11486 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98062 -0.00000 0.00000 -0.00000 -0.00000 -0.98062 D11 1.10874 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.14213 D48 -3.09324 -0.00000 0.00000 0.00000 0.00000 -3.09324 D49 0.05333 0.00000 0.00000 0.00000 0.00000 0.05333 D50 1.13171 0.00000 0.00000 0.00000 0.00000 1.13171 D51 -2.00490 0.00000 0.00000 0.00000 0.00000 -2.00490 D52 -0.98601 -0.00000 0.00000 0.00000 0.00000 -0.98601 D53 2.16056 -0.00000 0.00000 0.00000 0.00000 2.16056 D54 1.12515 0.00000 0.00000 0.00000 0.00000 1.12515 D55 -0.97777 0.00000 0.00000 0.00000 0.00000 -0.97776 D56 -3.06705 0.00000 0.00000 0.00000 0.00000 -3.06705 D57 -1.07359 -0.00000 0.00000 0.00000 0.00000 -1.07358 D58 3.10669 -0.00000 0.00000 0.00000 0.00000 3.10669 D59 1.01741 -0.00000 0.00000 0.00000 0.00000 1.01741 D60 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D61 1.06149 -0.00000 0.00000 0.00000 0.00000 1.06149 D62 -1.02779 -0.00000 0.00000 0.00000 0.00000 -1.02779 D63 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 D64 -1.22664 0.00000 0.00000 0.00000 0.00000 -1.22663 D65 -2.15643 0.00000 0.00000 0.00000 0.00000 -2.15643 D66 0.95528 -0.00000 0.00000 0.00000 0.00000 0.95528 D67 -0.09338 0.00000 0.00000 0.00000 0.00000 -0.09338 D68 3.01833 0.00000 0.00000 0.00000 0.00000 3.01833 D69 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D70 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D71 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D72 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D73 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D74 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D75 0.00346 -0.00000 0.00000 -0.00000 -0.00000 0.00346 D76 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D77 -3.13914 0.00000 0.00000 0.00000 0.00000 -3.13914 D78 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D79 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D81 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13258 -0.00000 0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 -0.00000 0.00000 -0.00000 -0.00000 -0.00782 D85 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D86 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13368 D87 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D88 0.00275 0.00000 0.00000 0.00000 0.00000 0.00275 D89 -3.03096 0.00000 0.00000 0.00002 0.00002 -3.03093 D90 0.11135 0.00000 0.00000 0.00002 0.00002 0.11137 D91 0.11599 0.00000 0.00000 0.00002 0.00002 0.11601 D92 -3.02489 0.00000 0.00000 0.00002 0.00002 -3.02487 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D95 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D96 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D100 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 -0.00000 0.00000 0.00000 0.00000 -3.13575 D102 0.01326 0.00000 0.00000 0.00000 0.00000 0.01327 D103 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00514 D104 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12903 D105 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D108 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D109 -0.00278 0.00000 0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13150 -0.00000 0.00000 -0.00000 -0.00000 3.13150 D112 -0.00646 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.873874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743849 2.565065 2 9 0 -3.543915 -1.092371 1.743318 3 9 0 -7.012268 -1.094044 -1.394638 4 8 0 -0.864936 0.257810 -1.278715 5 7 0 -2.114325 2.041052 0.697252 6 7 0 1.541050 -1.028293 0.241963 7 7 0 -1.823932 2.732767 -0.429243 8 7 0 -3.466187 3.759442 0.714458 9 7 0 8.629794 0.991840 -1.645793 10 6 0 -1.554004 -0.222513 -0.148060 11 6 0 -0.891258 -1.574436 0.258632 12 6 0 -1.417097 0.803480 1.000061 13 6 0 -3.033843 -0.459032 -0.479762 14 6 0 -0.807073 -2.534109 -0.932197 15 6 0 0.474434 -1.400010 0.874071 16 6 0 -3.958615 -0.880199 0.471253 17 6 0 -3.520153 -0.263909 -1.771321 18 6 0 2.646796 -0.984822 1.067097 19 6 0 -5.295201 -1.101232 0.199460 20 6 0 -4.854837 -0.472619 -2.096975 21 6 0 -3.095955 2.667846 1.360324 22 6 0 2.403127 -1.339586 2.362628 23 6 0 -5.719292 -0.887641 -1.100502 24 6 0 3.942750 -0.568977 0.499849 25 6 0 -2.662279 3.750474 -0.374546 26 6 0 5.123742 -0.629164 1.248028 27 6 0 4.000748 -0.101170 -0.816920 28 6 0 6.329854 -0.228368 0.701855 29 6 0 5.202456 0.301267 -1.373864 30 6 0 6.374294 0.240258 -0.615004 31 6 0 7.622234 0.655988 -1.185722 32 1 0 -1.536914 -2.014344 1.022454 33 1 0 -0.359592 1.030079 1.142988 34 1 0 -1.830290 0.414708 1.928978 35 1 0 -0.148694 -2.126459 -1.698751 36 1 0 -1.794598 -2.698537 -1.367332 37 1 0 -0.410380 -3.498520 -0.607859 38 1 0 -1.055014 1.212093 -1.357871 39 1 0 -2.820813 0.053007 -2.534427 40 1 0 -5.976135 -1.427338 0.975001 41 1 0 -5.224471 -0.319204 -3.103414 42 1 0 -3.498430 2.302326 2.294177 43 1 0 3.089273 -1.380430 3.194719 44 1 0 -2.688774 4.508205 -1.144598 45 1 0 5.108286 -0.998696 2.266752 46 1 0 3.087354 -0.056687 -1.396370 47 1 0 7.239443 -0.279370 1.288855 48 1 0 5.237936 0.664106 -2.394574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417492 0.000000 3 F 8.735699 4.677205 0.000000 4 O 4.623915 4.258239 6.295287 0.000000 5 N 5.099325 3.599489 6.180185 2.940301 0.000000 6 N 2.557119 5.302362 8.708734 3.123346 4.794782 7 N 5.968016 4.723351 6.518842 2.786877 1.353436 8 N 7.173873 4.960311 6.370189 4.795902 2.186479 9 N 9.346068 12.807388 15.782525 9.530133 11.046574 10 C 3.869305 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077867 6.358525 2.391915 3.841879 12 C 3.690901 2.944492 6.375039 2.407375 1.452379 13 C 5.021831 2.367145 4.131356 2.419989 2.912267 14 C 3.907869 4.089902 6.386869 2.813936 5.029524 15 C 1.747038 4.122786 7.828881 3.029318 4.309738 16 C 5.222605 1.354674 3.584979 3.732064 3.462108 17 C 6.261441 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228462 9.968430 4.402185 5.653404 19 C 6.520805 2.334647 2.342973 4.864077 4.498858 20 C 7.398284 4.104931 2.352436 4.137920 4.651522 21 C 5.973699 3.806125 6.089265 4.213104 1.340199 22 C 1.716439 5.984310 10.140365 5.146969 5.882989 23 C 7.482401 3.586292 1.341978 4.990851 4.980457 24 C 3.982000 7.607254 11.130014 5.192370 6.598437 25 C 7.103108 5.358711 6.590322 4.030715 2.090725 26 C 4.704288 8.694144 12.429100 6.560138 7.734534 27 C 4.972035 8.028651 11.072763 4.900715 6.654018 28 C 6.077263 9.966066 13.533548 7.478237 8.743824 29 C 6.288565 9.389252 12.294178 6.068293 7.800747 30 C 6.761106 10.281462 13.475468 7.269613 8.776191 31 C 8.190989 11.675569 14.740248 8.497014 10.013220 32 H 2.769559 2.323302 6.055477 3.302971 4.109185 33 H 3.307899 3.873642 7.430313 2.591605 2.073604 34 H 3.421689 2.289600 6.338427 3.353478 2.059810 35 H 4.373708 4.944158 6.947448 2.524713 5.193524 36 H 4.778748 3.913569 5.458867 3.100340 5.179617 37 H 3.806120 4.597459 7.070040 3.842744 5.940842 38 H 5.232147 4.595928 6.388153 0.976243 2.456185 39 H 6.478037 4.487078 4.492565 2.333284 3.859430 40 H 6.916147 2.572587 2.607652 5.834665 5.198120 41 H 8.356037 5.187761 2.591623 4.761094 5.448750 42 H 5.871215 3.439402 6.122887 4.886808 2.129362 43 H 2.452216 6.796229 11.098890 6.191221 6.709792 44 H 8.040920 6.359071 7.080983 4.627119 3.131972 45 H 4.434233 8.668526 12.661860 7.058932 7.991840 46 H 4.900543 7.409724 10.152757 3.966528 5.986754 47 H 6.776525 10.823507 14.525016 8.518329 9.655430 48 H 7.110700 9.865509 12.416057 6.217336 8.093893 6 7 8 9 10 6 N 0.000000 7 N 5.091089 0.000000 8 N 6.943924 2.249248 0.000000 9 N 7.608866 10.667295 12.631039 0.000000 10 C 3.221918 2.980872 4.500705 10.364728 0.000000 11 C 2.492925 4.460387 5.940395 10.043059 1.559592 12 C 3.561002 2.435276 3.608054 10.391152 1.545828 13 C 4.666325 3.413798 4.405520 11.811227 1.534891 14 C 3.026519 5.387666 7.027884 10.099306 2.552696 15 C 1.294373 4.905197 6.494145 8.864567 2.558479 16 C 5.506434 4.292003 4.672035 12.901722 2.568707 17 C 5.500306 3.695728 4.729626 12.215313 2.549987 18 C 1.380366 6.003908 7.746029 6.860264 4.438969 19 C 6.836772 5.210041 5.218877 14.201809 3.858688 20 C 6.832772 4.716165 5.267148 13.571421 3.841396 21 C 6.034400 2.196545 1.321286 12.220430 3.606523 22 C 2.310260 6.499741 7.947667 7.763657 4.817706 23 C 7.384752 5.360203 5.474116 14.481921 4.324253 24 C 2.458788 6.709645 8.583334 5.385936 5.545640 25 C 6.394112 1.319677 1.353617 11.693461 4.130883 26 C 3.742613 7.898480 9.660820 4.826412 6.834231 27 C 2.833886 6.489098 8.544271 4.828018 5.596192 28 C 4.876887 8.748253 10.576636 3.505721 7.929540 29 C 4.217170 7.494973 9.563756 3.506776 6.886704 30 C 5.069898 8.570765 10.535046 2.591270 7.955508 31 C 6.469612 9.701305 11.670270 1.157428 9.276413 32 H 3.324955 4.972411 6.095373 10.932457 2.140340 33 H 2.942988 2.741413 4.157403 9.412110 2.159262 34 H 4.036607 3.306757 3.916435 11.069119 2.190084 35 H 2.797780 5.294351 7.174481 9.316031 2.829232 36 H 4.062769 5.511799 6.988101 11.061842 2.770416 37 H 3.260720 6.392102 7.985268 10.147185 3.500217 38 H 3.783959 1.940627 4.073978 9.691589 1.941836 39 H 5.282367 3.550590 4.970858 11.523345 2.715781 40 H 7.563375 6.043109 5.768051 15.035097 4.718910 41 H 7.580675 5.294278 5.856882 13.992289 4.713364 42 H 6.379731 3.225871 2.149358 12.819304 4.014988 43 H 3.352576 7.361458 8.691607 7.730174 5.837377 44 H 7.103997 2.100444 2.149676 11.862798 4.965932 45 H 4.101929 8.321529 9.928297 5.627722 7.128807 46 H 2.453408 5.730367 7.871933 5.646261 4.809155 47 H 5.841965 9.704101 11.456546 3.487292 8.910256 48 H 4.845875 7.616552 9.747253 3.488951 7.208562 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077198 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825874 4.481561 17 C 3.570613 3.639055 1.393805 3.635759 4.923977 18 C 3.676831 4.440467 5.910913 4.280967 2.220089 19 C 4.429688 4.394153 2.446938 4.845316 5.816619 20 C 4.740553 4.799803 2.435483 4.689440 6.171572 21 C 4.906259 2.534603 3.628656 6.128212 5.434296 22 C 3.915983 4.587312 6.198000 4.752698 2.437069 23 C 5.062494 5.077512 2.789383 5.183540 6.521021 24 C 4.943356 5.555341 7.045891 5.336039 3.586066 25 C 5.647309 3.482068 4.227182 6.576378 6.158368 26 C 6.168684 6.700488 8.340287 6.599754 4.727590 27 C 5.221020 5.785574 7.051753 5.389584 4.120840 28 C 7.358859 7.821055 9.440776 7.676086 5.973972 29 C 6.581539 7.050264 8.319501 6.659494 5.504702 30 C 7.539536 7.976931 9.435059 7.705177 6.302077 31 C 8.918548 9.301016 10.737487 9.016330 7.717571 32 H 1.092618 2.820459 2.629914 2.150230 2.108304 33 H 2.801474 1.090914 3.464447 4.148502 2.583263 34 H 2.761979 1.088466 2.830899 4.234244 3.117335 35 H 2.165059 4.180547 3.548286 1.089608 2.745074 36 H 2.173335 4.243958 2.709039 1.091597 3.443627 37 H 2.164290 4.701711 4.017145 1.092084 2.717124 38 H 3.225623 2.420312 2.734867 3.778453 3.760832 39 H 3.764696 3.876369 2.128195 3.649036 4.958606 40 H 5.137197 5.075628 3.422139 5.619747 6.451417 41 H 5.626340 5.709205 3.420811 5.397536 7.033211 42 H 5.096085 2.872843 3.941533 6.406560 5.613167 43 H 4.950038 5.467482 7.200232 5.791712 3.496165 44 H 6.496049 4.465614 5.023398 7.292469 6.999137 45 H 6.352838 6.887160 8.609811 6.897988 4.855223 46 H 4.568583 5.174248 6.202508 4.638926 3.713053 47 H 8.297401 8.728783 10.425962 8.646579 6.869732 48 H 7.043976 7.472111 8.564477 6.993515 6.134783 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633056 6.826975 0.000000 19 C 1.381734 2.781346 7.990098 0.000000 20 C 2.750478 1.389601 8.157708 2.421299 0.000000 21 C 3.758092 4.310723 6.812280 4.515555 4.990902 22 C 6.652826 7.302866 1.365150 8.000023 8.562577 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907543 7.806805 1.474515 9.258146 9.173348 25 C 4.882520 4.336150 7.258626 5.549848 5.060492 26 C 9.118969 9.163340 2.508882 10.482209 10.525473 27 C 8.100478 7.582962 2.482649 9.404670 8.955328 28 C 10.311676 10.155811 3.777637 11.668599 11.532147 29 C 9.419423 8.749931 3.760813 10.707154 10.112909 30 C 10.450090 9.974535 4.269020 11.774552 11.348912 31 C 11.799216 11.195621 5.702844 13.109793 12.561108 32 H 2.730338 3.847394 4.308751 3.954215 4.807948 33 H 4.129571 4.489627 3.619938 5.458294 5.741314 34 H 2.886437 4.124120 4.769258 4.158716 5.113074 35 H 4.558243 3.852415 4.094876 5.580397 5.004154 36 H 3.371901 3.011338 5.346891 4.154569 3.853849 37 H 4.539830 4.635411 4.297729 5.500930 5.579134 38 H 4.019239 2.902832 4.940678 5.075031 4.221751 39 H 3.346577 1.082517 6.628938 3.863807 2.145903 40 H 2.150235 3.863638 8.634769 1.082349 3.406734 41 H 3.833451 2.163846 8.932696 3.394930 1.083091 42 H 3.696389 4.807734 7.076360 4.381830 5.368647 43 H 7.572333 8.342223 2.208861 8.907802 9.588276 44 H 5.767008 4.884368 7.970775 6.329751 5.514296 45 H 9.243730 9.554889 2.738302 10.607392 10.889568 46 H 7.335657 6.621380 2.669118 8.596800 7.983874 47 H 11.243930 11.186323 4.651800 12.608709 12.560764 48 H 9.755736 8.829144 4.627757 10.990560 10.160944 21 22 23 24 25 21 C 0.000000 22 C 6.877792 0.000000 23 C 5.057573 8.841449 0.000000 24 C 7.794922 2.536577 9.798864 0.000000 25 C 2.090439 7.684997 5.602182 7.940317 0.000000 26 C 8.856992 3.024695 11.097467 1.399334 9.079433 27 C 7.922818 3.767704 9.755928 1.398602 7.708878 28 C 9.882688 4.405924 12.201027 2.419729 9.891830 29 C 9.052077 4.948739 10.989668 2.419707 8.645792 30 C 9.974003 5.208874 12.155768 2.794667 9.697376 31 C 11.198638 6.619077 13.430799 4.228509 10.770565 32 H 4.946481 4.216074 4.823763 5.691126 6.037482 33 H 3.196435 3.838678 6.118602 4.634733 3.873736 34 H 2.646112 4.602979 5.098843 6.028103 4.138329 35 H 6.405439 4.860633 5.737956 4.898929 6.527632 36 H 6.158872 5.777564 4.330562 6.398324 6.582419 37 H 7.007862 4.626079 5.936660 5.362740 7.594301 38 H 3.697735 5.684357 5.121583 5.621475 3.161267 39 H 4.699168 7.294520 3.367809 7.439051 4.285030 40 H 5.021398 8.493835 2.159851 9.967288 6.293858 41 H 5.777370 9.439229 2.140006 9.853113 5.529360 42 H 1.080589 6.935171 5.160616 8.175277 3.149344 43 H 7.616468 1.079278 9.812369 2.940953 8.493891 44 H 3.134861 8.510273 6.188792 8.512290 1.080665 45 H 9.031872 2.728239 11.339629 2.159879 9.482234 46 H 7.297654 4.030392 8.850708 2.142379 6.971146 47 H 10.747634 5.066261 13.191203 3.402144 10.818995 48 H 9.357776 5.889133 11.141965 3.402305 8.718921 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806904 6.140784 8.073322 7.518211 8.387593 33 H 5.729840 4.912589 6.821069 6.148340 7.004254 34 H 7.064837 6.465840 8.276915 7.770530 8.591709 35 H 6.222858 4.700775 7.165001 5.885083 7.023192 36 H 7.680223 6.374582 8.740137 7.612991 8.713972 37 H 6.504154 5.571691 7.605261 6.821222 7.746632 38 H 6.953989 5.251478 7.800877 6.323431 7.529338 39 H 8.825434 7.036143 9.710171 8.110573 9.395172 40 H 11.131886 10.222910 12.367276 11.552754 12.563522 41 H 11.230166 9.506853 12.165145 10.587593 11.875881 42 H 9.166783 8.467196 10.273027 9.652159 10.496959 43 H 2.914287 4.308195 4.247704 5.307127 5.285072 44 H 9.651561 8.130401 10.352786 8.945524 10.031702 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865984 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402430 2.154803 48 H 3.867057 2.145989 3.402450 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323003 3.266363 0.000000 34 H 9.955389 2.609243 1.777474 0.000000 35 H 8.269977 3.056907 4.252493 4.737690 0.000000 36 H 9.998127 2.499120 4.718424 4.534228 1.773728 37 H 9.061829 2.475839 4.855539 4.874940 1.772307 38 H 8.696753 4.038326 2.602122 3.469906 3.476140 39 H 10.547029 4.309727 4.531630 4.586278 3.548049 40 H 13.925681 4.478115 6.132917 4.635864 6.449558 41 H 13.025604 5.787432 6.596935 6.114251 5.568013 42 H 11.768148 4.909019 3.577171 2.545421 6.839470 43 H 6.624424 5.149969 4.681327 5.387645 5.914984 44 H 11.007186 6.968970 4.770273 5.190432 7.125859 45 H 4.580118 6.836556 5.939399 7.089121 6.680785 46 H 4.595369 5.573776 4.417107 5.955112 3.853232 47 H 2.673004 8.950170 7.712410 9.118747 8.180592 48 H 2.673250 8.046662 6.631787 8.289458 6.106325 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979962 4.813309 0.000000 39 H 3.160098 4.704805 2.417812 0.000000 40 H 4.958601 6.145964 6.051968 4.946065 0.000000 41 H 4.520977 6.285803 4.772438 2.497971 4.292602 42 H 6.427933 7.183849 4.527289 5.369732 4.667937 43 H 6.811895 5.585112 6.679998 8.355057 9.333326 44 H 7.265418 8.341871 3.684971 4.668817 7.108454 45 H 7.984099 6.705832 7.484100 9.328881 11.167665 46 H 5.551006 4.970121 4.332493 6.017778 9.468311 47 H 9.722221 8.513533 8.833325 10.767391 13.269055 48 H 7.862514 7.240392 6.401270 8.083096 11.894686 41 42 43 44 45 41 H 0.000000 42 H 6.243847 0.000000 43 H 10.483846 7.600757 0.000000 44 H 5.794014 4.164927 9.321562 0.000000 45 H 11.664744 9.218084 2.254608 10.136933 0.000000 46 H 8.489367 7.909338 4.778116 7.366497 4.288357 47 H 13.215247 11.089533 4.697719 11.287695 2.452660 48 H 10.532394 10.049490 6.327486 8.897880 4.950724 46 47 48 46 H 0.000000 47 H 4.949734 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747184 0.0627369 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4855563643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3556. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 8. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2829 2635. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000654 -0.000002771 -0.000001823 2 9 0.000000431 -0.000002035 -0.000000308 3 9 -0.000000288 0.000001189 0.000000292 4 8 -0.000000286 0.000001348 0.000000569 5 7 -0.000000084 -0.000000704 0.000002612 6 7 0.000000034 -0.000000358 -0.000001334 7 7 -0.000000076 0.000000408 0.000003370 8 7 -0.000000048 -0.000001003 0.000004948 9 7 -0.000000494 0.000002020 -0.000000470 10 6 -0.000000057 0.000000000 0.000000125 11 6 0.000000051 -0.000000281 -0.000001454 12 6 0.000000205 -0.000001265 0.000001215 13 6 -0.000000083 0.000000341 0.000000385 14 6 -0.000000110 0.000000987 -0.000002382 15 6 0.000000219 -0.000000801 -0.000001627 16 6 0.000000228 -0.000000621 -0.000000293 17 6 -0.000000296 0.000001730 0.000000557 18 6 0.000000384 -0.000000939 -0.000001353 19 6 -0.000000031 -0.000000449 -0.000000146 20 6 -0.000000386 0.000002032 0.000000504 21 6 0.000000117 -0.000001470 0.000003594 22 6 0.000000483 -0.000002468 -0.000001872 23 6 -0.000000123 0.000000871 0.000000511 24 6 0.000000098 -0.000000417 -0.000001303 25 6 -0.000000152 0.000000091 0.000004538 26 6 0.000000147 -0.000001122 -0.000001622 27 6 -0.000000182 0.000000918 -0.000000678 28 6 0.000000148 -0.000000480 -0.000001348 29 6 -0.000000373 0.000001616 -0.000000738 30 6 -0.000000229 0.000000823 -0.000000760 31 6 0.000000128 0.000001695 -0.000000970 32 1 0.000000267 -0.000001199 -0.000001733 33 1 0.000000199 -0.000001238 0.000001265 34 1 0.000000366 -0.000002129 0.000000910 35 1 -0.000000251 0.000001771 -0.000002145 36 1 -0.000000160 0.000001349 -0.000002428 37 1 0.000000047 0.000000589 -0.000003570 38 1 -0.000000309 0.000001394 0.000001558 39 1 -0.000000523 0.000002582 0.000000686 40 1 0.000000278 -0.000001295 -0.000000244 41 1 -0.000000596 0.000003088 0.000000783 42 1 0.000000379 -0.000002615 0.000003203 43 1 0.000000665 -0.000003305 -0.000001995 44 1 -0.000000424 0.000001097 0.000005441 45 1 0.000000493 -0.000002167 -0.000001960 46 1 -0.000000273 0.000001545 -0.000000616 47 1 0.000000278 -0.000001044 -0.000001626 48 1 -0.000000467 0.000002694 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005441 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000083 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 4.55D-12 DEPred=-2.87D-12 R=-1.58D+00 Trust test=-1.58D+00 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.85311191D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11487 0.88513 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 -0.00000 -0.00000 0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R5 2.66170 0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 -0.00000 0.00000 2.74460 R9 2.53261 0.00000 -0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 -0.00000 0.00000 -0.00000 2.94720 R17 2.92119 0.00000 -0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 -0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R22 2.06153 0.00000 0.00000 -0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 -0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 -0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 -0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 -0.00000 -0.00000 -0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 -0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R39 2.03954 -0.00000 -0.00000 0.00000 -0.00000 2.03954 R40 2.64436 -0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 -0.00000 -0.00000 0.00000 -0.00000 2.64298 R42 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 0.00000 0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04582 0.00000 0.00000 -0.00000 0.00000 2.04582 R47 2.64271 0.00000 -0.00000 0.00000 -0.00000 2.64271 R48 2.04800 0.00000 -0.00000 0.00000 -0.00000 2.04800 R49 2.64075 0.00000 -0.00000 0.00000 -0.00000 2.64075 R50 2.04820 0.00000 -0.00000 0.00000 -0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 0.00000 -0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 0.00000 0.00000 -0.00000 0.00000 1.87882 A3 2.10136 0.00000 -0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 0.00000 0.00000 -0.00000 0.00000 1.90702 A5 2.27442 -0.00000 -0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 0.00000 -0.00000 1.79603 A8 1.79402 -0.00000 -0.00000 0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A10 1.90344 0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 -0.00000 0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 -0.00000 -0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 0.00000 0.00000 -0.00000 0.00000 1.91768 A19 1.90046 -0.00000 -0.00000 0.00000 -0.00000 1.90045 A20 1.87173 0.00000 -0.00000 0.00000 -0.00000 1.87173 A21 1.94785 0.00000 -0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 -0.00000 -0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 -0.00000 0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 -0.00000 0.00000 1.89761 A25 1.94246 -0.00000 0.00000 0.00000 0.00000 1.94246 A26 1.90748 0.00000 -0.00000 0.00000 0.00000 1.90748 A27 2.14074 0.00000 -0.00000 0.00000 -0.00000 2.14074 A28 2.11189 -0.00000 0.00000 -0.00000 0.00000 2.11189 A29 2.03054 -0.00000 -0.00000 0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 0.00000 0.00000 -0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 -0.00000 0.00000 1.92022 A33 1.89921 -0.00000 -0.00000 0.00000 -0.00000 1.89921 A34 1.89636 -0.00000 -0.00000 -0.00000 -0.00000 1.89636 A35 1.89018 -0.00000 -0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 -0.00000 0.00000 -0.00000 1.98286 A37 2.11027 -0.00000 -0.00000 0.00000 -0.00000 2.11027 A38 2.18972 0.00000 0.00000 -0.00000 0.00000 2.18972 A39 2.07788 -0.00000 -0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 0.00000 0.00000 0.00000 0.00000 2.16126 A42 2.13087 -0.00000 -0.00000 -0.00000 -0.00000 2.13087 A43 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 -0.00000 -0.00000 -0.00000 -0.00000 1.99996 A46 2.07484 -0.00000 -0.00000 -0.00000 -0.00000 2.07484 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.04485 -0.00000 -0.00000 -0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 -0.00000 -0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 0.00000 0.00000 2.12558 A51 2.06758 -0.00000 0.00000 0.00000 0.00000 2.06758 A52 2.12267 -0.00000 -0.00000 -0.00000 -0.00000 2.12267 A53 2.09294 0.00000 0.00000 -0.00000 0.00000 2.09294 A54 1.92813 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.999506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747302 -1.743847 2.565063 2 9 0 -3.543914 -1.092377 1.743315 3 9 0 -7.012268 -1.094042 -1.394640 4 8 0 -0.864937 0.257816 -1.278713 5 7 0 -2.114328 2.041051 0.697258 6 7 0 1.541051 -1.028292 0.241961 7 7 0 -1.823935 2.732770 -0.429235 8 7 0 -3.466194 3.759439 0.714468 9 7 0 8.629799 0.991828 -1.645795 10 6 0 -1.554004 -0.222510 -0.148060 11 6 0 -0.891257 -1.574434 0.258629 12 6 0 -1.417099 0.803479 1.000064 13 6 0 -3.033843 -0.459030 -0.479763 14 6 0 -0.807071 -2.534104 -0.932203 15 6 0 0.474435 -1.400008 0.874068 16 6 0 -3.958614 -0.880201 0.471251 17 6 0 -3.520153 -0.263904 -1.771321 18 6 0 2.646797 -0.984821 1.067096 19 6 0 -5.295200 -1.101235 0.199458 20 6 0 -4.854837 -0.472614 -2.096975 21 6 0 -3.095960 2.667842 1.360332 22 6 0 2.403126 -1.339585 2.362627 23 6 0 -5.719292 -0.887640 -1.100503 24 6 0 3.942751 -0.568977 0.499848 25 6 0 -2.662286 3.750475 -0.374536 26 6 0 5.123739 -0.629142 1.248035 27 6 0 4.000755 -0.101195 -0.816930 28 6 0 6.329852 -0.228349 0.701862 29 6 0 5.202463 0.301239 -1.373874 30 6 0 6.374297 0.240252 -0.615006 31 6 0 7.622238 0.655979 -1.185724 32 1 0 -1.536912 -2.014345 1.022450 33 1 0 -0.359594 1.030080 1.142992 34 1 0 -1.830290 0.414705 1.928980 35 1 0 -0.148694 -2.126451 -1.698756 36 1 0 -1.794597 -2.698533 -1.367337 37 1 0 -0.410376 -3.498515 -0.607868 38 1 0 -1.055016 1.212099 -1.357867 39 1 0 -2.820814 0.053015 -2.534426 40 1 0 -5.976133 -1.427343 0.974998 41 1 0 -5.224471 -0.319196 -3.103414 42 1 0 -3.498435 2.302318 2.294183 43 1 0 3.089272 -1.380429 3.194718 44 1 0 -2.688781 4.508208 -1.144585 45 1 0 5.108280 -0.998652 2.266767 46 1 0 3.087363 -0.056728 -1.396385 47 1 0 7.239437 -0.279333 1.288869 48 1 0 5.237947 0.664058 -2.394590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417490 0.000000 3 F 8.735698 4.677205 0.000000 4 O 4.623914 4.258238 6.295287 0.000000 5 N 5.099321 3.599489 6.180184 2.940301 0.000000 6 N 2.557119 5.302362 8.708734 3.123348 4.794785 7 N 5.968012 4.723351 6.518842 2.786877 1.353436 8 N 7.173869 4.960310 6.370185 4.795901 2.186479 9 N 9.346068 12.807391 15.782528 9.530138 11.046584 10 C 3.869303 2.879880 5.666231 1.408511 2.480370 11 C 2.834292 3.077866 6.358525 2.391915 3.841879 12 C 3.690897 2.944492 6.375038 2.407375 1.452379 13 C 5.021830 2.367145 4.131357 2.419988 2.912266 14 C 3.907870 4.089900 6.386869 2.813936 5.029524 15 C 1.747038 4.122785 7.828881 3.029318 4.309739 16 C 5.222603 1.354674 3.584980 3.732063 3.462108 17 C 6.261440 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228462 9.968430 4.402186 5.653405 19 C 6.520803 2.334647 2.342973 4.864077 4.498857 20 C 7.398283 4.104931 2.352436 4.137920 4.651520 21 C 5.973695 3.806124 6.089262 4.213104 1.340199 22 C 1.716439 5.984308 10.140365 5.146968 5.882988 23 C 7.482399 3.586292 1.341979 4.990851 4.980456 24 C 3.982000 7.607254 11.130015 5.192373 6.598442 25 C 7.103104 5.358710 6.590319 4.030715 2.090724 26 C 4.704289 8.694141 12.429100 6.560136 7.734527 27 C 4.972035 8.028656 11.072767 4.900723 6.654038 28 C 6.077263 9.966064 13.533548 7.478237 8.743820 29 C 6.288565 9.389257 12.294181 6.068301 7.800767 30 C 6.761107 10.281464 13.475471 7.269617 8.776200 31 C 8.190990 11.675571 14.740250 8.497018 10.013230 32 H 2.769559 2.323301 6.055477 3.302971 4.109184 33 H 3.307895 3.873642 7.430313 2.591605 2.073604 34 H 3.421685 2.289601 6.338427 3.353478 2.059810 35 H 4.373711 4.944157 6.947446 2.524712 5.193523 36 H 4.778749 3.913567 5.458867 3.100343 5.179618 37 H 3.806122 4.597459 7.070041 3.842744 5.940842 38 H 5.232145 4.595928 6.388153 0.976243 2.456185 39 H 6.478036 4.487078 4.492565 2.333284 3.859430 40 H 6.916145 2.572587 2.607652 5.834664 5.198119 41 H 8.356036 5.187761 2.591623 4.761094 5.448749 42 H 5.871210 3.439401 6.122884 4.886808 2.129362 43 H 2.452216 6.796227 11.098889 6.191220 6.709790 44 H 8.040917 6.359070 7.080980 4.627119 3.131972 45 H 4.434233 8.668520 12.661859 7.058928 7.991822 46 H 4.900543 7.409732 10.152762 3.966543 5.986787 47 H 6.776526 10.823504 14.525016 8.518327 9.655419 48 H 7.110700 9.865516 12.416062 6.217347 8.093923 6 7 8 9 10 6 N 0.000000 7 N 5.091093 0.000000 8 N 6.943928 2.249248 0.000000 9 N 7.608867 10.667307 12.631055 0.000000 10 C 3.221920 2.980872 4.500704 10.364732 0.000000 11 C 2.492925 4.460387 5.940395 10.043059 1.559592 12 C 3.561005 2.435276 3.608054 10.391159 1.545828 13 C 4.666326 3.413798 4.405518 11.811230 1.534891 14 C 3.026518 5.387667 7.027883 10.099303 2.552696 15 C 1.294373 4.905197 6.494145 8.864567 2.558479 16 C 5.506435 4.292003 4.672033 12.901725 2.568706 17 C 5.500308 3.695728 4.729624 12.215316 2.549987 18 C 1.380366 6.003909 7.746031 6.860265 4.438969 19 C 6.836773 5.210041 5.218874 14.201812 3.858688 20 C 6.832773 4.716164 5.267145 13.571424 3.841395 21 C 6.034404 2.196545 1.321286 12.220443 3.606523 22 C 2.310259 6.499739 7.947665 7.763658 4.817705 23 C 7.384753 5.360202 5.474112 14.481924 4.324253 24 C 2.458788 6.709650 8.583339 5.385936 5.545642 25 C 6.394116 1.319677 1.353617 11.693477 4.130882 26 C 3.742614 7.898472 9.660812 4.826412 6.834229 27 C 2.833884 6.489120 8.544296 4.828019 5.596200 28 C 4.876888 8.748249 10.576631 3.505721 7.929540 29 C 4.217169 7.494995 9.563782 3.506777 6.886711 30 C 5.069898 8.570775 10.535058 2.591270 7.955511 31 C 6.469612 9.701316 11.670283 1.157428 9.276417 32 H 3.324954 4.972410 6.095372 10.932457 2.140340 33 H 2.942992 2.741413 4.157403 9.412118 2.159262 34 H 4.036609 3.306757 3.916435 11.069126 2.190084 35 H 2.797780 5.294351 7.174480 9.316029 2.829231 36 H 4.062769 5.511801 6.988101 11.061841 2.770417 37 H 3.260717 6.392102 7.985267 10.147178 3.500217 38 H 3.783962 1.940627 4.073977 9.691597 1.941836 39 H 5.282369 3.550589 4.970855 11.523349 2.715781 40 H 7.563376 6.043108 5.768048 15.035099 4.718910 41 H 7.580676 5.294277 5.856878 13.992292 4.713363 42 H 6.379734 3.225871 2.149358 12.819316 4.014987 43 H 3.352576 7.361457 8.691606 7.730176 5.837376 44 H 7.104001 2.100444 2.149675 11.862815 4.965932 45 H 4.101931 8.321511 9.928276 5.627722 7.128802 46 H 2.453405 5.730404 7.871972 5.646261 4.809168 47 H 5.841966 9.704090 11.456533 3.487292 8.910253 48 H 4.845874 7.616585 9.747292 3.488951 7.208572 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077198 0.000000 15 C 1.508080 2.906739 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825873 4.481561 17 C 3.570613 3.639054 1.393805 3.635759 4.923977 18 C 3.676831 4.440468 5.910913 4.280967 2.220089 19 C 4.429688 4.394153 2.446938 4.845315 5.816619 20 C 4.740553 4.799803 2.435483 4.689440 6.171572 21 C 4.906258 2.534603 3.628654 6.128211 5.434296 22 C 3.915983 4.587311 6.197999 4.752699 2.437069 23 C 5.062494 5.077512 2.789383 5.183540 6.521020 24 C 4.943356 5.555344 7.045892 5.336039 3.586066 25 C 5.647309 3.482068 4.227181 6.576378 6.158368 26 C 6.168686 6.700482 8.340286 6.599760 4.727591 27 C 5.221019 5.785589 7.051758 5.389575 4.120840 28 C 7.358861 7.821052 9.440776 7.676090 5.973973 29 C 6.581538 7.050278 8.319506 6.659485 5.504701 30 C 7.539536 7.976937 9.435062 7.705175 6.302077 31 C 8.918548 9.301023 10.737490 9.016327 7.717572 32 H 1.092618 2.820459 2.629914 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148503 2.583263 34 H 2.761979 1.088466 2.830899 4.234244 3.117335 35 H 2.165059 4.180547 3.548285 1.089608 2.745075 36 H 2.173335 4.243958 2.709039 1.091597 3.443628 37 H 2.164290 4.701711 4.017146 1.092084 2.717123 38 H 3.225623 2.420313 2.734867 3.778453 3.760832 39 H 3.764696 3.876369 2.128195 3.649037 4.958607 40 H 5.137196 5.075627 3.422139 5.619746 6.451416 41 H 5.626340 5.709204 3.420811 5.397537 7.033211 42 H 5.096084 2.872842 3.941531 6.406558 5.613167 43 H 4.950038 5.467480 7.200231 5.791713 3.496165 44 H 6.496048 4.465614 5.023396 7.292469 6.999137 45 H 6.352841 6.887146 8.609808 6.898000 4.855225 46 H 4.568580 5.174273 6.202516 4.638909 3.713052 47 H 8.297402 8.728775 10.425960 8.646586 6.869733 48 H 7.043974 7.472132 8.564485 6.993502 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633056 6.826976 0.000000 19 C 1.381734 2.781346 7.990098 0.000000 20 C 2.750478 1.389601 8.157708 2.421299 0.000000 21 C 3.758091 4.310721 6.812282 4.515554 4.990900 22 C 6.652825 7.302866 1.365149 8.000021 8.562576 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907544 7.806806 1.474515 9.258147 9.173349 25 C 4.882518 4.336148 7.258628 5.549846 5.060490 26 C 9.118967 9.163339 2.508882 10.482208 10.525473 27 C 8.100482 7.582967 2.482649 9.404675 8.955332 28 C 10.311675 10.155812 3.777638 11.668599 11.532148 29 C 9.419428 8.749936 3.760813 10.707158 10.112913 30 C 10.450092 9.974537 4.269020 11.774554 11.348915 31 C 11.799218 11.195624 5.702844 13.109796 12.561110 32 H 2.730337 3.847394 4.308751 3.954215 4.807949 33 H 4.129571 4.489627 3.619940 5.458294 5.741314 34 H 2.886437 4.124120 4.769258 4.158716 5.113074 35 H 4.558241 3.852413 4.094878 5.580396 5.004152 36 H 3.371900 3.011340 5.346891 4.154568 3.853850 37 H 4.539830 4.635412 4.297728 5.500931 5.579135 38 H 4.019239 2.902832 4.940680 5.075031 4.221751 39 H 3.346577 1.082517 6.628939 3.863807 2.145902 40 H 2.150235 3.863638 8.634769 1.082349 3.406734 41 H 3.833451 2.163846 8.932697 3.394930 1.083091 42 H 3.696387 4.807732 7.076362 4.381828 5.368645 43 H 7.572331 8.342222 2.208861 8.907800 9.588275 44 H 5.767006 4.884366 7.970777 6.329749 5.514294 45 H 9.243727 9.554887 2.738303 10.607389 10.889567 46 H 7.335664 6.621388 2.669118 8.596807 7.983880 47 H 11.243927 11.186322 4.651800 12.608707 12.560763 48 H 9.755743 8.829151 4.627757 10.990566 10.160949 21 22 23 24 25 21 C 0.000000 22 C 6.877791 0.000000 23 C 5.057571 8.841448 0.000000 24 C 7.794927 2.536577 9.798865 0.000000 25 C 2.090439 7.684996 5.602180 7.940323 0.000000 26 C 8.856984 3.024695 11.097467 1.399334 9.079425 27 C 7.922840 3.767705 9.755932 1.398602 7.708902 28 C 9.882684 4.405924 12.201027 2.419729 9.891826 29 C 9.052100 4.948740 10.989672 2.419707 8.645818 30 C 9.974012 5.208875 12.155770 2.794668 9.697387 31 C 11.198650 6.619078 13.430802 4.228509 10.770578 32 H 4.946480 4.216074 4.823763 5.691126 6.037481 33 H 3.196436 3.838677 6.118601 4.634737 3.873736 34 H 2.646111 4.602977 5.098843 6.028106 4.138329 35 H 6.405439 4.860635 5.737955 4.898930 6.527631 36 H 6.158872 5.777564 4.330562 6.398324 6.582419 37 H 7.007862 4.626079 5.936662 5.362736 7.594300 38 H 3.697735 5.684357 5.121583 5.621478 3.161267 39 H 4.699166 7.294520 3.367809 7.439054 4.285028 40 H 5.021396 8.493833 2.159851 9.967288 6.293856 41 H 5.777368 9.439229 2.140006 9.853114 5.529357 42 H 1.080589 6.935169 5.160613 8.175281 3.149344 43 H 7.616466 1.079278 9.812368 2.940954 8.493890 44 H 3.134861 8.510272 6.188789 8.512297 1.080665 45 H 9.031852 2.728238 11.339627 2.159879 9.482214 46 H 7.297688 4.030393 8.850714 2.142379 6.971186 47 H 10.747622 5.066261 13.191202 3.402144 10.818983 48 H 9.357809 5.889135 11.141971 3.402306 8.718960 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140783 8.073323 7.518210 8.387592 33 H 5.729833 4.912607 6.821065 6.148357 7.004261 34 H 7.064830 6.465853 8.276912 7.770543 8.591714 35 H 6.222866 4.700766 7.165007 5.885075 7.023191 36 H 7.680229 6.374575 8.740141 7.612984 8.713971 37 H 6.504160 5.571675 7.605265 6.821206 7.746626 38 H 6.953985 5.251492 7.800875 6.323445 7.529344 39 H 8.825434 7.036148 9.710171 8.110578 9.395175 40 H 11.131884 10.222914 12.367275 11.552758 12.563524 41 H 11.230166 9.506857 12.165146 10.587597 11.875883 42 H 9.166775 8.467216 10.273023 9.652180 10.496968 43 H 2.914287 4.308197 4.247704 5.307129 5.285073 44 H 9.651553 8.130427 10.352782 8.945552 10.031715 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323010 3.266363 0.000000 34 H 9.955395 2.609243 1.777474 0.000000 35 H 8.269976 3.056907 4.252493 4.737690 0.000000 36 H 9.998125 2.499119 4.718425 4.534228 1.773728 37 H 9.061822 2.475840 4.855539 4.874940 1.772307 38 H 8.696760 4.038326 2.602122 3.469907 3.476139 39 H 10.547033 4.309727 4.531629 4.586278 3.548048 40 H 13.925683 4.478114 6.132917 4.635864 6.449556 41 H 13.025607 5.787432 6.596934 6.114250 5.568012 42 H 11.768159 4.909018 3.577172 2.545420 6.839469 43 H 6.624426 5.149969 4.681325 5.387642 5.914986 44 H 11.007201 6.968970 4.770273 5.190431 7.125858 45 H 4.580118 6.836559 5.939383 7.089107 6.680799 46 H 4.595369 5.573773 4.417137 5.955134 3.853213 47 H 2.673005 8.950171 7.712400 9.118739 8.180601 48 H 2.673250 8.046659 6.631811 8.289476 6.106311 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979964 4.813309 0.000000 39 H 3.160101 4.704807 2.417811 0.000000 40 H 4.958600 6.145964 6.051968 4.946065 0.000000 41 H 4.520979 6.285804 4.772437 2.497970 4.292602 42 H 6.427932 7.183848 4.527289 5.369730 4.667934 43 H 6.811895 5.585113 6.679997 8.355057 9.333324 44 H 7.265418 8.341871 3.684971 4.668815 7.108452 45 H 7.984110 6.705848 7.484090 9.328880 11.167661 46 H 5.550992 4.970094 4.332518 6.017786 9.468317 47 H 9.722229 8.513541 8.833320 10.767391 13.269053 48 H 7.862502 7.240369 6.401291 8.083104 11.894692 41 42 43 44 45 41 H 0.000000 42 H 6.243844 0.000000 43 H 10.483845 7.600755 0.000000 44 H 5.794011 4.164927 9.321561 0.000000 45 H 11.664744 9.218064 2.254605 10.136913 0.000000 46 H 8.489372 7.909370 4.778119 7.366539 4.288357 47 H 13.215247 11.089521 4.697718 11.287682 2.452659 48 H 10.532399 10.049521 6.327488 8.897922 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747186 0.0627368 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4854711587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 505. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1453 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2424 667. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000582 -0.000002735 -0.000001916 2 9 0.000000391 -0.000002018 -0.000000359 3 9 -0.000000234 0.000001184 0.000000322 4 8 -0.000000267 0.000001299 0.000000536 5 7 0.000000042 -0.000000855 0.000002680 6 7 0.000000094 -0.000000236 -0.000001310 7 7 -0.000000160 0.000000375 0.000003411 8 7 -0.000000034 -0.000000930 0.000004779 9 7 -0.000000392 0.000002067 -0.000000553 10 6 -0.000000023 0.000000071 0.000000179 11 6 0.000000099 -0.000000316 -0.000001404 12 6 0.000000174 -0.000001136 0.000001236 13 6 -0.000000073 0.000000372 0.000000197 14 6 -0.000000080 0.000000943 -0.000002442 15 6 0.000000217 -0.000000928 -0.000001502 16 6 0.000000134 -0.000000682 -0.000000067 17 6 -0.000000341 0.000001727 0.000000519 18 6 0.000000257 -0.000001052 -0.000001477 19 6 0.000000071 -0.000000447 -0.000000038 20 6 -0.000000397 0.000002018 0.000000558 21 6 0.000000190 -0.000001609 0.000003560 22 6 0.000000530 -0.000002435 -0.000001802 23 6 -0.000000176 0.000000916 0.000000295 24 6 0.000000120 -0.000000394 -0.000001304 25 6 -0.000000236 0.000000270 0.000004604 26 6 0.000000264 -0.000001150 -0.000001601 27 6 -0.000000164 0.000001011 -0.000000795 28 6 0.000000154 -0.000000528 -0.000001379 29 6 -0.000000317 0.000001652 -0.000000631 30 6 -0.000000153 0.000000880 -0.000000895 31 6 -0.000000185 0.000001574 -0.000000756 32 1 0.000000288 -0.000001170 -0.000001753 33 1 0.000000179 -0.000001253 0.000001267 34 1 0.000000367 -0.000002148 0.000000891 35 1 -0.000000251 0.000001783 -0.000002143 36 1 -0.000000160 0.000001363 -0.000002423 37 1 0.000000022 0.000000608 -0.000003554 38 1 -0.000000312 0.000001383 0.000001591 39 1 -0.000000503 0.000002568 0.000000712 40 1 0.000000254 -0.000001301 -0.000000241 41 1 -0.000000605 0.000003076 0.000000789 42 1 0.000000354 -0.000002609 0.000003234 43 1 0.000000690 -0.000003298 -0.000001990 44 1 -0.000000407 0.000001096 0.000005426 45 1 0.000000492 -0.000002233 -0.000001982 46 1 -0.000000269 0.000001595 -0.000000577 47 1 0.000000273 -0.000001107 -0.000001645 48 1 -0.000000496 0.000002746 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005426 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000013 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -2.27D-11 DEPred=-3.00D-11 R= 7.58D-01 Trust test= 7.58D-01 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.23008760D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.95720 0.04280 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 -0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 0.00000 3.24360 R3 2.55996 0.00000 -0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 -0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 -0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 -0.00000 -0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 -0.00000 0.00000 0.00000 2.60851 R12 2.49383 0.00000 0.00000 -0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R14 2.55797 0.00000 -0.00000 0.00000 0.00000 2.55797 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 -0.00000 -0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 -0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 -0.00000 0.00000 0.00000 2.63391 R26 2.05906 0.00000 -0.00000 0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 -0.00000 0.00000 0.00000 2.61110 R30 2.62597 0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 0.00000 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3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D118 -3.14090 0.00000 -0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 -0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 0.00000 -0.00000 0.00000 0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.782804D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747304 -1.743840 2.565065 2 9 0 -3.543916 -1.092377 1.743314 3 9 0 -7.012265 -1.094045 -1.394647 4 8 0 -0.864935 0.257821 -1.278709 5 7 0 -2.114333 2.041052 0.697262 6 7 0 1.541053 -1.028290 0.241962 7 7 0 -1.823937 2.732774 -0.429228 8 7 0 -3.466209 3.759432 0.714466 9 7 0 8.629802 0.991817 -1.645802 10 6 0 -1.554004 -0.222507 -0.148057 11 6 0 -0.891256 -1.574431 0.258631 12 6 0 -1.417101 0.803481 1.000068 13 6 0 -3.033842 -0.459028 -0.479763 14 6 0 -0.807070 -2.534101 -0.932200 15 6 0 0.474436 -1.400004 0.874070 16 6 0 -3.958614 -0.880201 0.471249 17 6 0 -3.520150 -0.263902 -1.771321 18 6 0 2.646798 -0.984818 1.067096 19 6 0 -5.295200 -1.101236 0.199454 20 6 0 -4.854833 -0.472613 -2.096978 21 6 0 -3.095973 2.667836 1.360330 22 6 0 2.403128 -1.339580 2.362628 23 6 0 -5.719289 -0.887640 -1.100508 24 6 0 3.942753 -0.568977 0.499848 25 6 0 -2.662293 3.750474 -0.374533 26 6 0 5.123742 -0.629144 1.248033 27 6 0 4.000756 -0.101196 -0.816931 28 6 0 6.329855 -0.228354 0.701858 29 6 0 5.202465 0.301236 -1.373876 30 6 0 6.374300 0.240246 -0.615009 31 6 0 7.622241 0.655970 -1.185730 32 1 0 -1.536911 -2.014342 1.022453 33 1 0 -0.359597 1.030084 1.142997 34 1 0 -1.830293 0.414705 1.928983 35 1 0 -0.148694 -2.126448 -1.698754 36 1 0 -1.794595 -2.698531 -1.367333 37 1 0 -0.410373 -3.498511 -0.607866 38 1 0 -1.055014 1.212104 -1.357862 39 1 0 -2.820810 0.053019 -2.534425 40 1 0 -5.976133 -1.427346 0.974993 41 1 0 -5.224466 -0.319195 -3.103417 42 1 0 -3.498452 2.302308 2.294178 43 1 0 3.089274 -1.380423 3.194720 44 1 0 -2.688788 4.508209 -1.144581 45 1 0 5.108283 -0.998654 2.266765 46 1 0 3.087364 -0.056727 -1.396385 47 1 0 7.239441 -0.279340 1.288864 48 1 0 5.237949 0.664054 -2.394593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417493 0.000000 3 F 8.735700 4.677205 0.000000 4 O 4.623912 4.258238 6.295287 0.000000 5 N 5.099320 3.599487 6.180182 2.940301 0.000000 6 N 2.557119 5.302364 8.708734 3.123347 4.794789 7 N 5.968010 4.723351 6.518844 2.786879 1.353436 8 N 7.173870 4.960304 6.370173 4.795899 2.186479 9 N 9.346069 12.807395 15.782526 9.530138 11.046595 10 C 3.869303 2.879880 5.666231 1.408511 2.480370 11 C 2.834293 3.077866 6.358525 2.391915 3.841879 12 C 3.690896 2.944492 6.375038 2.407375 1.452379 13 C 5.021830 2.367145 4.131357 2.419988 2.912265 14 C 3.907871 4.089899 6.386866 2.813938 5.029524 15 C 1.747038 4.122787 7.828881 3.029317 4.309740 16 C 5.222605 1.354674 3.584980 3.732063 3.462106 17 C 6.261440 3.611038 3.609139 2.750460 3.658284 18 C 2.535371 6.228465 9.968431 4.402184 5.653410 19 C 6.520805 2.334647 2.342973 4.864077 4.498856 20 C 7.398284 4.104930 2.352436 4.137920 4.651519 21 C 5.973696 3.806117 6.089251 4.213102 1.340199 22 C 1.716439 5.984312 10.140366 5.146966 5.882990 23 C 7.482401 3.586292 1.341979 4.990851 4.980455 24 C 3.982000 7.607258 11.130014 5.192372 6.598448 25 C 7.103103 5.358707 6.590315 4.030714 2.090724 26 C 4.704289 8.694146 12.429100 6.560136 7.734534 27 C 4.972035 8.028659 11.072765 4.900723 6.654045 28 C 6.077263 9.966068 13.533548 7.478236 8.743829 29 C 6.288566 9.389260 12.294180 6.068301 7.800776 30 C 6.761107 10.281467 13.475469 7.269617 8.776209 31 C 8.190990 11.675575 14.740249 8.497018 10.013240 32 H 2.769560 2.323301 6.055478 3.302971 4.109183 33 H 3.307894 3.873642 7.430313 2.591605 2.073604 34 H 3.421685 2.289601 6.338428 3.353478 2.059810 35 H 4.373712 4.944155 6.947441 2.524713 5.193523 36 H 4.778749 3.913564 5.458864 3.100345 5.179618 37 H 3.806123 4.597458 7.070040 3.842745 5.940842 38 H 5.232143 4.595928 6.388154 0.976243 2.456185 39 H 6.478036 4.487078 4.492565 2.333285 3.859429 40 H 6.916148 2.572587 2.607653 5.834664 5.198117 41 H 8.356036 5.187761 2.591623 4.761094 5.448748 42 H 5.871213 3.439390 6.122869 4.886805 2.129362 43 H 2.452216 6.796231 11.098891 6.191218 6.709792 44 H 8.040915 6.359067 7.080977 4.627118 3.131971 45 H 4.434233 8.668525 12.661860 7.058927 7.991829 46 H 4.900543 7.409734 10.152760 3.966543 5.986793 47 H 6.776526 10.823508 14.525016 8.518326 9.655428 48 H 7.110700 9.865519 12.416059 6.217348 8.093932 6 7 8 9 10 6 N 0.000000 7 N 5.091095 0.000000 8 N 6.943933 2.249248 0.000000 9 N 7.608867 10.667316 12.631074 0.000000 10 C 3.221921 2.980874 4.500701 10.364734 0.000000 11 C 2.492925 4.460388 5.940392 10.043059 1.559592 12 C 3.561009 2.435276 3.608054 10.391167 1.545828 13 C 4.666327 3.413799 4.405511 11.811231 1.534891 14 C 3.026516 5.387668 7.027879 10.099300 2.552696 15 C 1.294373 4.905197 6.494146 8.864567 2.558479 16 C 5.506436 4.292004 4.672024 12.901727 2.568706 17 C 5.500307 3.695730 4.729615 12.215315 2.549987 18 C 1.380366 6.003911 7.746039 6.860265 4.438970 19 C 6.836773 5.210042 5.218864 14.201813 3.858688 20 C 6.832772 4.716167 5.267134 13.571422 3.841395 21 C 6.034409 2.196545 1.321286 12.220460 3.606519 22 C 2.310259 6.499738 7.947671 7.763658 4.817705 23 C 7.384752 5.360204 5.474101 14.481924 4.324253 24 C 2.458788 6.709654 8.583350 5.385936 5.545643 25 C 6.394120 1.319677 1.353617 11.693490 4.130881 26 C 3.742614 7.898477 9.660825 4.826412 6.834230 27 C 2.833884 6.489125 8.544307 4.828019 5.596201 28 C 4.876888 8.748254 10.576647 3.505721 7.929541 29 C 4.217169 7.495002 9.563796 3.506777 6.886712 30 C 5.069898 8.570781 10.535074 2.591270 7.955513 31 C 6.469613 9.701323 11.670301 1.157428 9.276419 32 H 3.324954 4.972410 6.095367 10.932457 2.140340 33 H 2.942998 2.741411 4.157405 9.412128 2.159262 34 H 4.036613 3.306757 3.916435 11.069134 2.190085 35 H 2.797780 5.294353 7.174476 9.316027 2.829231 36 H 4.062768 5.511804 6.988094 11.061838 2.770418 37 H 3.260714 6.392103 7.985263 10.147172 3.500217 38 H 3.783962 1.940629 4.073976 9.691599 1.941836 39 H 5.282368 3.550592 4.970848 11.523346 2.715781 40 H 7.563377 6.043109 5.768037 15.035101 4.718910 41 H 7.580674 5.294280 5.856867 13.992288 4.713363 42 H 6.379740 3.225871 2.149358 12.819336 4.014982 43 H 3.352576 7.361455 8.691612 7.730176 5.837376 44 H 7.104004 2.100444 2.149675 11.862828 4.965931 45 H 4.101931 8.321514 9.928289 5.627722 7.128803 46 H 2.453405 5.730409 7.871981 5.646261 4.809169 47 H 5.841966 9.704096 11.456550 3.487292 8.910255 48 H 4.845874 7.616593 9.747305 3.488951 7.208574 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531709 3.904517 3.077197 0.000000 15 C 1.508080 2.906740 3.876379 2.488182 0.000000 16 C 3.152118 3.094143 1.391767 3.825871 4.481562 17 C 3.570613 3.639054 1.393805 3.635758 4.923977 18 C 3.676831 4.440472 5.910914 4.280966 2.220089 19 C 4.429688 4.394153 2.446938 4.845312 5.816620 20 C 4.740553 4.799803 2.435483 4.689438 6.171571 21 C 4.906255 2.534603 3.628647 6.128207 5.434297 22 C 3.915983 4.587312 6.197999 4.752699 2.437069 23 C 5.062494 5.077512 2.789383 5.183537 6.521021 24 C 4.943356 5.555349 7.045893 5.336037 3.586066 25 C 5.647308 3.482068 4.227178 6.576377 6.158369 26 C 6.168686 6.700487 8.340287 6.599758 4.727590 27 C 5.221019 5.785595 7.051758 5.389574 4.120840 28 C 7.358860 7.821058 9.440777 7.676087 5.973973 29 C 6.581538 7.050285 8.319506 6.659483 5.504701 30 C 7.539536 7.976944 9.435063 7.705173 6.302077 31 C 8.918548 9.301031 10.737491 9.016324 7.717572 32 H 1.092618 2.820458 2.629915 2.150229 2.108304 33 H 2.801475 1.090914 3.464446 4.148504 2.583265 34 H 2.761979 1.088466 2.830900 4.234243 3.117337 35 H 2.165059 4.180548 3.548282 1.089608 2.745075 36 H 2.173335 4.243958 2.709038 1.091597 3.443627 37 H 2.164290 4.701712 4.017145 1.092084 2.717122 38 H 3.225623 2.420312 2.734867 3.778454 3.760831 39 H 3.764696 3.876369 2.128195 3.649036 4.958606 40 H 5.137196 5.075627 3.422139 5.619743 6.451417 41 H 5.626339 5.709204 3.420811 5.397535 7.033210 42 H 5.096080 2.872842 3.941521 6.406552 5.613169 43 H 4.950038 5.467482 7.200232 5.791713 3.496165 44 H 6.496048 4.465614 5.023394 7.292469 6.999137 45 H 6.352841 6.887151 8.609809 6.897998 4.855225 46 H 4.568580 5.174278 6.202516 4.638908 3.713052 47 H 8.297402 8.728782 10.425961 8.646584 6.869733 48 H 7.043974 7.472138 8.564485 6.993500 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633058 6.826975 0.000000 19 C 1.381734 2.781346 7.990100 0.000000 20 C 2.750477 1.389601 8.157708 2.421299 0.000000 21 C 3.758082 4.310714 6.812290 4.515543 4.990890 22 C 6.652827 7.302866 1.365149 8.000024 8.562576 23 C 2.360180 2.382279 8.642880 1.383971 1.382926 24 C 7.907546 7.806805 1.474515 9.258148 9.173348 25 C 4.882515 4.336145 7.258632 5.549843 5.060486 26 C 9.118970 9.163338 2.508882 10.482210 10.525472 27 C 8.100483 7.582966 2.482649 9.404675 8.955330 28 C 10.311677 10.155811 3.777638 11.668600 11.532146 29 C 9.419429 8.749935 3.760813 10.707159 10.112910 30 C 10.450094 9.974536 4.269020 11.774555 11.348913 31 C 11.799220 11.195622 5.702845 13.109797 12.561108 32 H 2.730338 3.847395 4.308751 3.954216 4.807950 33 H 4.129571 4.489627 3.619945 5.458294 5.741314 34 H 2.886437 4.124121 4.769263 4.158717 5.113075 35 H 4.558238 3.852410 4.094878 5.580392 5.004148 36 H 3.371896 3.011340 5.346891 4.154564 3.853848 37 H 4.539829 4.635412 4.297726 5.500930 5.579134 38 H 4.019239 2.902833 4.940679 5.075032 4.221752 39 H 3.346577 1.082517 6.628938 3.863807 2.145902 40 H 2.150235 3.863638 8.634771 1.082349 3.406734 41 H 3.833451 2.163846 8.932695 3.394930 1.083091 42 H 3.696375 4.807722 7.076372 4.381813 5.368632 43 H 7.572334 8.342222 2.208861 8.907803 9.588275 44 H 5.767004 4.884364 7.970781 6.329746 5.514291 45 H 9.243729 9.554887 2.738303 10.607391 10.889566 46 H 7.335665 6.621386 2.669118 8.596806 7.983877 47 H 11.243930 11.186321 4.651800 12.608709 12.560762 48 H 9.755744 8.829149 4.627757 10.990566 10.160946 21 22 23 24 25 21 C 0.000000 22 C 6.877797 0.000000 23 C 5.057561 8.841449 0.000000 24 C 7.794937 2.536577 9.798865 0.000000 25 C 2.090439 7.684998 5.602176 7.940330 0.000000 26 C 8.856997 3.024695 11.097467 1.399334 9.079433 27 C 7.922851 3.767705 9.755931 1.398602 7.708910 28 C 9.882699 4.405924 12.201027 2.419729 9.891836 29 C 9.052113 4.948740 10.989671 2.419707 8.645828 30 C 9.974027 5.208875 12.155769 2.794668 9.697399 31 C 11.198666 6.619078 13.430801 4.228510 10.770591 32 H 4.946475 4.216074 4.823764 5.691126 6.037479 33 H 3.196438 3.838679 6.118601 4.634744 3.873736 34 H 2.646111 4.602980 5.098844 6.028111 4.138328 35 H 6.405435 4.860636 5.737950 4.898929 6.527630 36 H 6.158865 5.777564 4.330559 6.398323 6.582418 37 H 7.007858 4.626079 5.936660 5.362733 7.594299 38 H 3.697734 5.684354 5.121584 5.621478 3.161266 39 H 4.699160 7.294518 3.367809 7.439051 4.285025 40 H 5.021386 8.493836 2.159851 9.967290 6.293852 41 H 5.777359 9.439228 2.140006 9.853112 5.529353 42 H 1.080589 6.935177 5.160599 8.175294 3.149344 43 H 7.616473 1.079278 9.812369 2.940954 8.493892 44 H 3.134861 8.510273 6.188786 8.512303 1.080665 45 H 9.031865 2.728238 11.339628 2.159879 9.482221 46 H 7.297697 4.030393 8.850712 2.142379 6.971193 47 H 10.747638 5.066261 13.191202 3.402144 10.818994 48 H 9.357822 5.889135 11.141969 3.402306 8.718971 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140783 8.073323 7.518209 8.387592 33 H 5.729840 4.912615 6.821073 6.148365 7.004270 34 H 7.064837 6.465859 8.276919 7.770549 8.591722 35 H 6.222865 4.700765 7.165005 5.885073 7.023189 36 H 7.680227 6.374574 8.740139 7.612982 8.713969 37 H 6.504156 5.571671 7.605260 6.821202 7.746621 38 H 6.953985 5.251493 7.800876 6.323447 7.529346 39 H 8.825432 7.036145 9.710169 8.110575 9.395173 40 H 11.131887 10.222915 12.367277 11.552759 12.563526 41 H 11.230164 9.506854 12.165143 10.587593 11.875880 42 H 9.166791 8.467228 10.273040 9.652195 10.496985 43 H 2.914287 4.308197 4.247704 5.307129 5.285074 44 H 9.651560 8.130434 10.352791 8.945561 10.031725 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323020 3.266363 0.000000 34 H 9.955403 2.609241 1.777474 0.000000 35 H 8.269974 3.056907 4.252496 4.737691 0.000000 36 H 9.998123 2.499119 4.718426 4.534227 1.773728 37 H 9.061817 2.475840 4.855540 4.874940 1.772307 38 H 8.696762 4.038326 2.602121 3.469907 3.476140 39 H 10.547030 4.309728 4.531629 4.586279 3.548046 40 H 13.925685 4.478115 6.132917 4.635864 6.449552 41 H 13.025604 5.787434 6.596934 6.114251 5.568007 42 H 11.768177 4.909011 3.577176 2.545420 6.839464 43 H 6.624426 5.149969 4.681327 5.387645 5.914987 44 H 11.007213 6.968968 4.770272 5.190431 7.125858 45 H 4.580118 6.836559 5.939389 7.089113 6.680798 46 H 4.595369 5.573774 4.417144 5.955139 3.853212 47 H 2.673005 8.950171 7.712408 9.118746 8.180599 48 H 2.673250 8.046659 6.631820 8.289483 6.106309 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979967 4.813310 0.000000 39 H 3.160103 4.704807 2.417812 0.000000 40 H 4.958595 6.145963 6.051968 4.946065 0.000000 41 H 4.520978 6.285803 4.772438 2.497970 4.292602 42 H 6.427923 7.183843 4.527287 5.369722 4.667919 43 H 6.811895 5.585112 6.679994 8.355056 9.333327 44 H 7.265418 8.341871 3.684971 4.668814 7.108449 45 H 7.984108 6.705844 7.484090 9.328878 11.167665 46 H 5.550991 4.970091 4.332519 6.017783 9.468317 47 H 9.722226 8.513536 8.833321 10.767389 13.269056 48 H 7.862501 7.240365 6.401293 8.083101 11.894692 41 42 43 44 45 41 H 0.000000 42 H 6.243832 0.000000 43 H 10.483845 7.600764 0.000000 44 H 5.794008 4.164927 9.321562 0.000000 45 H 11.664743 9.218079 2.254605 10.136919 0.000000 46 H 8.489368 7.909380 4.778119 7.366545 4.288357 47 H 13.215245 11.089540 4.697718 11.287692 2.452659 48 H 10.532394 10.049535 6.327488 8.897933 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747188 0.0627367 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4854809494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 3032. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3456 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3032. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2138 1081. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000558 -0.000002720 -0.000001956 2 9 0.000000389 -0.000002016 -0.000000378 3 9 -0.000000231 0.000001187 0.000000334 4 8 -0.000000279 0.000001300 0.000000531 5 7 0.000000012 -0.000000868 0.000002683 6 7 0.000000121 -0.000000187 -0.000001297 7 7 -0.000000279 0.000000245 0.000003363 8 7 0.000000043 -0.000000806 0.000004821 9 7 -0.000000385 0.000002093 -0.000000545 10 6 0.000000015 0.000000062 0.000000208 11 6 0.000000107 -0.000000301 -0.000001403 12 6 0.000000142 -0.000001094 0.000001216 13 6 -0.000000080 0.000000377 0.000000152 14 6 -0.000000070 0.000000927 -0.000002462 15 6 0.000000207 -0.000000974 -0.000001454 16 6 0.000000117 -0.000000698 -0.000000009 17 6 -0.000000339 0.000001722 0.000000528 18 6 0.000000220 -0.000001050 -0.000001515 19 6 0.000000091 -0.000000439 -0.000000010 20 6 -0.000000403 0.000002014 0.000000567 21 6 0.000000312 -0.000001672 0.000003553 22 6 0.000000548 -0.000002457 -0.000001789 23 6 -0.000000185 0.000000937 0.000000235 24 6 0.000000131 -0.000000394 -0.000001318 25 6 -0.000000268 0.000000307 0.000004601 26 6 0.000000275 -0.000001150 -0.000001603 27 6 -0.000000164 0.000000999 -0.000000792 28 6 0.000000142 -0.000000526 -0.000001349 29 6 -0.000000318 0.000001648 -0.000000629 30 6 -0.000000156 0.000000898 -0.000000918 31 6 -0.000000196 0.000001552 -0.000000758 32 1 0.000000293 -0.000001174 -0.000001754 33 1 0.000000172 -0.000001254 0.000001275 34 1 0.000000371 -0.000002164 0.000000884 35 1 -0.000000253 0.000001783 -0.000002137 36 1 -0.000000160 0.000001362 -0.000002429 37 1 0.000000017 0.000000608 -0.000003551 38 1 -0.000000309 0.000001376 0.000001596 39 1 -0.000000501 0.000002556 0.000000715 40 1 0.000000246 -0.000001299 -0.000000242 41 1 -0.000000606 0.000003074 0.000000793 42 1 0.000000365 -0.000002585 0.000003258 43 1 0.000000698 -0.000003300 -0.000001989 44 1 -0.000000407 0.000001096 0.000005415 45 1 0.000000486 -0.000002228 -0.000001979 46 1 -0.000000266 0.000001580 -0.000000579 47 1 0.000000271 -0.000001088 -0.000001643 48 1 -0.000000492 0.000002740 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005415 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000046 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 Trust test= 0.00D+00 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-4.94215129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 -0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 -0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 -0.00000 0.00000 -0.00000 -0.00000 2.53261 R10 2.44601 0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 -0.00000 0.00000 -0.00000 -0.00000 2.18722 R16 2.94720 -0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R27 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 -0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 0.00000 0.00000 -0.00000 -0.00000 2.04674 R38 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R39 2.03954 0.00000 0.00000 -0.00000 -0.00000 2.03954 R40 2.64436 0.00000 0.00000 0.00000 0.00000 2.64436 R41 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 -0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04582 -0.00000 0.00000 -0.00000 -0.00000 2.04582 R47 2.64271 0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 0.00000 0.00000 0.00000 0.00000 2.70957 A1 1.56096 0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 -0.00000 -0.00000 2.27442 A6 1.95759 -0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 -0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A12 1.92200 -0.00000 0.00000 -0.00000 -0.00000 1.92200 A13 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A15 1.94307 0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 -0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 0.00000 0.00000 0.00000 0.00000 1.85479 A18 1.91768 0.00000 0.00000 0.00000 0.00000 1.91768 A19 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A20 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A21 1.94785 0.00000 0.00000 0.00000 0.00000 1.94785 A22 1.89197 -0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 -0.00000 0.00000 -0.00000 -0.00000 1.87553 A24 1.89761 -0.00000 0.00000 0.00000 0.00000 1.89761 A25 1.94246 0.00000 0.00000 -0.00000 -0.00000 1.94246 A26 1.90748 0.00000 0.00000 -0.00000 -0.00000 1.90748 A27 2.14074 0.00000 0.00000 -0.00000 -0.00000 2.14074 A28 2.11189 -0.00000 0.00000 0.00000 0.00000 2.11189 A29 2.03054 0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 -0.00000 0.00000 -0.00000 -0.00000 1.89921 A34 1.89635 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 -0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A38 2.18972 0.00000 0.00000 0.00000 0.00000 2.18972 A39 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A40 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 -0.00000 0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 0.00000 0.00000 0.00000 0.00000 2.13087 A43 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A45 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A46 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 -0.00000 0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 -0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A54 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A55 2.14383 0.00000 0.00000 0.00000 0.00000 2.14383 A56 2.21121 -0.00000 0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 -0.00000 0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 -0.00000 0.00000 0.00000 0.00000 2.24979 A60 2.06847 -0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 0.00000 0.00000 0.00000 0.00000 2.13127 A63 2.12227 -0.00000 0.00000 0.00000 0.00000 2.12227 A64 2.08630 0.00000 0.00000 -0.00000 -0.00000 2.08630 A65 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A66 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A70 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07412 -0.00000 0.00000 -0.00000 -0.00000 2.07412 A72 2.10835 -0.00000 0.00000 0.00000 0.00000 2.10835 A73 2.07450 0.00000 0.00000 -0.00000 -0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A75 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A76 2.09934 0.00000 0.00000 0.00000 0.00000 2.09935 A77 2.09339 -0.00000 0.00000 -0.00000 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0.00000 0.00002 0.00002 1.10876 D12 -3.11479 0.00000 0.00000 0.00002 0.00002 -3.11477 D13 2.12783 0.00000 0.00000 0.00004 0.00004 2.12786 D14 -2.06600 0.00000 0.00000 0.00004 0.00004 -2.06596 D15 -0.00633 0.00000 0.00000 0.00004 0.00004 -0.00629 D16 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D18 -3.11583 -0.00000 0.00000 -0.00002 -0.00002 -3.11585 D19 0.03123 -0.00000 0.00000 -0.00002 -0.00002 0.03121 D20 -0.00661 -0.00000 0.00000 -0.00000 -0.00000 -0.00661 D21 -3.12022 -0.00000 0.00000 -0.00000 -0.00000 -3.12022 D22 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D23 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D24 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D25 -3.14038 -0.00000 0.00000 0.00000 0.00000 -3.14038 D26 0.00675 0.00000 0.00000 -0.00000 -0.00000 0.00675 D27 -3.14058 -0.00000 0.00000 0.00000 0.00000 -3.14057 D28 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D29 3.13782 -0.00000 0.00000 -0.00000 -0.00000 3.13782 D30 -0.91078 0.00000 0.00000 0.00001 0.00001 -0.91077 D31 1.25731 0.00000 0.00000 0.00001 0.00001 1.25732 D32 -2.97768 0.00000 0.00000 0.00001 0.00001 -2.97766 D33 -2.98016 0.00000 0.00000 0.00001 0.00001 -2.98015 D34 -0.81207 0.00000 0.00000 0.00001 0.00001 -0.81206 D35 1.23613 0.00000 0.00000 0.00001 0.00001 1.23614 D36 1.18263 0.00000 0.00000 0.00001 0.00001 1.18265 D37 -2.93246 0.00000 0.00000 0.00001 0.00001 -2.93245 D38 -0.88426 0.00000 0.00000 0.00001 0.00001 -0.88425 D39 1.16944 -0.00000 0.00000 -0.00000 -0.00000 1.16943 D40 -0.91659 0.00000 0.00000 -0.00000 -0.00000 -0.91660 D41 -3.01852 0.00000 0.00000 -0.00000 -0.00000 -3.01853 D42 -3.06352 -0.00000 0.00000 -0.00000 -0.00000 -3.06352 D43 1.13364 -0.00000 0.00000 -0.00001 -0.00001 1.13363 D44 -0.96829 -0.00000 0.00000 -0.00000 -0.00000 -0.96830 D45 -0.95309 -0.00000 0.00000 -0.00000 -0.00000 -0.95310 D46 -3.03912 0.00000 0.00000 -0.00001 -0.00001 -3.03913 D47 1.14213 0.00000 0.00000 -0.00000 -0.00000 1.14212 D48 -3.09324 0.00000 0.00000 -0.00000 -0.00000 -3.09324 D49 0.05333 0.00000 0.00000 -0.00000 -0.00000 0.05333 D50 1.13171 0.00000 0.00000 -0.00000 -0.00000 1.13171 D51 -2.00490 -0.00000 0.00000 -0.00000 -0.00000 -2.00490 D52 -0.98601 0.00000 0.00000 -0.00000 -0.00000 -0.98601 D53 2.16056 0.00000 0.00000 -0.00000 -0.00000 2.16056 D54 1.12514 -0.00000 0.00000 0.00000 0.00000 1.12515 D55 -0.97777 -0.00000 0.00000 0.00000 0.00000 -0.97776 D56 -3.06705 -0.00000 0.00000 0.00000 0.00000 -3.06704 D57 -1.07359 0.00000 0.00000 0.00000 0.00000 -1.07358 D58 3.10669 0.00000 0.00000 0.00000 0.00000 3.10669 D59 1.01741 0.00000 0.00000 0.00000 0.00000 1.01741 D60 -3.11878 0.00000 0.00000 0.00000 0.00000 -3.11878 D61 1.06149 0.00000 0.00000 0.00001 0.00001 1.06149 D62 -1.02779 0.00000 0.00000 0.00001 0.00001 -1.02779 D63 1.94484 -0.00000 0.00000 0.00001 0.00001 1.94485 D64 -1.22664 0.00000 0.00000 0.00001 0.00001 -1.22663 D65 -2.15643 0.00000 0.00000 0.00001 0.00001 -2.15642 D66 0.95527 0.00000 0.00000 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-0.00782 D85 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D86 -3.13369 0.00000 0.00000 -0.00000 -0.00000 -3.13369 D87 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D88 0.00275 -0.00000 0.00000 -0.00000 -0.00000 0.00275 D89 -3.03095 -0.00000 0.00000 -0.00001 -0.00001 -3.03096 D90 0.11136 -0.00000 0.00000 -0.00001 -0.00001 0.11134 D91 0.11599 -0.00000 0.00000 -0.00001 -0.00001 0.11598 D92 -3.02489 0.00000 0.00000 -0.00001 -0.00001 -3.02490 D93 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D94 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D95 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D96 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D97 3.14100 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D100 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D102 0.01326 0.00000 0.00000 0.00000 0.00000 0.01326 D103 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D104 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D105 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00407 -0.00000 0.00000 0.00000 0.00000 -0.00407 D108 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D109 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D112 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00646 D113 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D114 -3.13974 0.00000 0.00000 -0.00000 -0.00000 -3.13974 D115 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D116 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D119 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D120 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D121 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.842717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747294 -1.743876 2.565049 2 9 0 -3.543903 -1.092376 1.743320 3 9 0 -7.012285 -1.094028 -1.394604 4 8 0 -0.864945 0.257796 -1.278735 5 7 0 -2.114308 2.041047 0.697241 6 7 0 1.541046 -1.028302 0.241954 7 7 0 -1.823929 2.732752 -0.429264 8 7 0 -3.466138 3.759462 0.714473 9 7 0 8.629788 0.991876 -1.645763 10 6 0 -1.554005 -0.222522 -0.148074 11 6 0 -0.891262 -1.574448 0.258614 12 6 0 -1.417086 0.803470 1.000045 13 6 0 -3.033848 -0.459036 -0.479764 14 6 0 -0.807076 -2.534117 -0.932219 15 6 0 0.474430 -1.400026 0.874057 16 6 0 -3.958613 -0.880201 0.471259 17 6 0 -3.520169 -0.263910 -1.771318 18 6 0 2.646790 -0.984832 1.067092 19 6 0 -5.295203 -1.101227 0.199478 20 6 0 -4.854856 -0.472613 -2.096960 21 6 0 -3.095909 2.667862 1.360336 22 6 0 2.403117 -1.339607 2.362620 23 6 0 -5.719305 -0.887632 -1.100479 24 6 0 3.942744 -0.568977 0.499852 25 6 0 -2.662258 3.750474 -0.374551 26 6 0 5.123728 -0.629131 1.248045 27 6 0 4.000750 -0.101195 -0.816926 28 6 0 6.329840 -0.228326 0.701879 29 6 0 5.202458 0.301251 -1.373863 30 6 0 6.374289 0.240275 -0.614988 31 6 0 7.622228 0.656015 -1.185699 32 1 0 -1.536919 -2.014359 1.022434 33 1 0 -0.359578 1.030063 1.142967 34 1 0 -1.830275 0.414701 1.928964 35 1 0 -0.148694 -2.126465 -1.698769 36 1 0 -1.794600 -2.698540 -1.367357 37 1 0 -0.410386 -3.498530 -0.607884 38 1 0 -1.055021 1.212080 -1.357892 39 1 0 -2.820835 0.053004 -2.534430 40 1 0 -5.976131 -1.427330 0.975025 41 1 0 -5.224499 -0.319195 -3.103395 42 1 0 -3.498368 2.302354 2.294200 43 1 0 3.089261 -1.380455 3.194713 44 1 0 -2.688759 4.508202 -1.144606 45 1 0 5.108266 -0.998641 2.266778 46 1 0 3.087362 -0.056736 -1.396386 47 1 0 7.239422 -0.279300 1.288892 48 1 0 5.237945 0.664071 -2.394579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417472 0.000000 3 F 8.735686 4.677205 0.000000 4 O 4.623924 4.258239 6.295288 0.000000 5 N 5.099324 3.599495 6.180186 2.940301 0.000000 6 N 2.557119 5.302350 8.708738 3.123353 4.794768 7 N 5.968022 4.723350 6.518831 2.786872 1.353436 8 N 7.173867 4.960333 6.370222 4.795909 2.186479 9 N 9.346068 12.807371 15.782539 9.530138 11.046539 10 C 3.869306 2.879880 5.666231 1.408511 2.480371 11 C 2.834292 3.077864 6.358526 2.391914 3.841880 12 C 3.690901 2.944493 6.375037 2.407375 1.452379 13 C 5.021825 2.367145 4.131357 2.419989 2.912269 14 C 3.907867 4.089908 6.386883 2.813929 5.029525 15 C 1.747038 4.122774 7.828879 3.029325 4.309734 16 C 5.222590 1.354674 3.584980 3.732064 3.462112 17 C 6.261438 3.611038 3.609139 2.750460 3.658286 18 C 2.535371 6.228444 9.968430 4.402193 5.653387 19 C 6.520789 2.334647 2.342973 4.864077 4.498861 20 C 7.398278 4.104931 2.352437 4.137921 4.651522 21 C 5.973690 3.806148 6.089295 4.213112 1.340199 22 C 1.716439 5.984288 10.140357 5.146978 5.882978 23 C 7.482389 3.586292 1.341979 4.990851 4.980458 24 C 3.982000 7.607236 11.130018 5.192378 6.598414 25 C 7.103110 5.358719 6.590329 4.030717 2.090725 26 C 4.704288 8.694119 12.429100 6.560141 7.734494 27 C 4.972035 8.028642 11.072776 4.900727 6.654009 28 C 6.077262 9.966042 13.533551 7.478240 8.743781 29 C 6.288565 9.389241 12.294193 6.068304 7.800732 30 C 6.761106 10.281444 13.475478 7.269619 8.776160 31 C 8.190990 11.675552 14.740260 8.497020 10.013187 32 H 2.769557 2.323298 6.055470 3.302970 4.109190 33 H 3.307903 3.873641 7.430312 2.591607 2.073605 34 H 3.421683 2.289599 6.338422 3.353478 2.059810 35 H 4.373707 4.944165 6.947469 2.524707 5.193521 36 H 4.778747 3.913583 5.458886 3.100329 5.179620 37 H 3.806118 4.597463 7.070051 3.842740 5.940843 38 H 5.232157 4.595929 6.388151 0.976244 2.456185 39 H 6.478040 4.487078 4.492565 2.333285 3.859429 40 H 6.916127 2.572588 2.607652 5.834665 5.198123 41 H 8.356033 5.187761 2.591623 4.761095 5.448750 42 H 5.871199 3.439438 6.122932 4.886818 2.129362 43 H 2.452216 6.796204 11.098878 6.191231 6.709782 44 H 8.040925 6.359077 7.080986 4.627120 3.131972 45 H 4.434233 8.668496 12.661855 7.058933 7.991791 46 H 4.900543 7.409722 10.152775 3.966548 5.986764 47 H 6.776525 10.823479 14.525016 8.518330 9.655378 48 H 7.110700 9.865504 12.416078 6.217349 8.093889 6 7 8 9 10 6 N 0.000000 7 N 5.091083 0.000000 8 N 6.943908 2.249248 0.000000 9 N 7.608867 10.667274 12.630981 0.000000 10 C 3.221917 2.980868 4.500715 10.364724 0.000000 11 C 2.492925 4.460383 5.940404 10.043061 1.559592 12 C 3.560988 2.435277 3.608054 10.391125 1.545828 13 C 4.666326 3.413790 4.405542 11.811229 1.534891 14 C 3.026522 5.387658 7.027897 10.099315 2.552696 15 C 1.294373 4.905196 6.494140 8.864568 2.558479 16 C 5.506430 4.291998 4.672061 12.901717 2.568707 17 C 5.500314 3.695716 4.729651 12.215327 2.549987 18 C 1.380366 6.003902 7.746002 6.860265 4.438966 19 C 6.836770 5.210034 5.218908 14.201809 3.858688 20 C 6.832780 4.716153 5.267177 13.571439 3.841396 21 C 6.034381 2.196545 1.321287 12.220374 3.606534 22 C 2.310260 6.499742 7.947644 7.763657 4.817705 23 C 7.384755 5.360192 5.474148 14.481932 4.324253 24 C 2.458789 6.709634 8.583297 5.385937 5.545637 25 C 6.394103 1.319677 1.353617 11.693424 4.130886 26 C 3.742614 7.898453 9.660758 4.826412 6.834223 27 C 2.833884 6.489101 8.544254 4.828019 5.596195 28 C 4.876889 8.748224 10.576569 3.505721 7.929532 29 C 4.217169 7.494971 9.563730 3.506777 6.886704 30 C 5.069898 8.570747 10.534996 2.591270 7.955504 31 C 6.469613 9.701285 11.670215 1.157428 9.276409 32 H 3.324955 4.972410 6.095386 10.932459 2.140340 33 H 2.942968 2.741420 4.157396 9.412076 2.159262 34 H 4.036591 3.306757 3.916435 11.069089 2.190083 35 H 2.797783 5.294341 7.174491 9.316041 2.829232 36 H 4.062772 5.511788 6.988122 11.061852 2.770415 37 H 3.260727 6.392095 7.985280 10.147201 3.500217 38 H 3.783964 1.940622 4.073983 9.691589 1.941836 39 H 5.282380 3.550577 4.970877 11.523367 2.715781 40 H 7.563371 6.043103 5.768082 15.035092 4.718910 41 H 7.580686 5.294265 5.856911 13.992315 4.713364 42 H 6.379708 3.225871 2.149358 12.819237 4.015002 43 H 3.352576 7.361462 8.691582 7.730175 5.837376 44 H 7.103990 2.100444 2.149676 11.862766 4.965933 45 H 4.101932 8.321494 9.928222 5.627722 7.128796 46 H 2.453404 5.730389 7.871941 5.646261 4.809164 47 H 5.841966 9.704064 11.456465 3.487292 8.910245 48 H 4.845874 7.616559 9.747241 3.488952 7.208566 11 12 13 14 15 11 C 0.000000 12 C 2.545723 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904516 3.077205 0.000000 15 C 1.508080 2.906733 3.876378 2.488182 0.000000 16 C 3.152117 3.094144 1.391767 3.825883 4.481555 17 C 3.570614 3.639053 1.393805 3.635767 4.923980 18 C 3.676832 4.440451 5.910911 4.280971 2.220089 19 C 4.429688 4.394152 2.446938 4.845328 5.816614 20 C 4.740554 4.799802 2.435483 4.689450 6.171574 21 C 4.906267 2.534603 3.628679 6.128226 5.434289 22 C 3.915983 4.587302 6.197995 4.752700 2.437069 23 C 5.062494 5.077511 2.789383 5.183553 6.521019 24 C 4.943357 5.555320 7.045890 5.336046 3.586066 25 C 5.647311 3.482068 4.227188 6.576380 6.158367 26 C 6.168687 6.700455 8.340282 6.599769 4.727591 27 C 5.221020 5.785564 7.051759 5.389582 4.120840 28 C 7.358862 7.821021 9.440772 7.676100 5.973973 29 C 6.581539 7.050250 8.319507 6.659494 5.504701 30 C 7.539538 7.976906 9.435060 7.705185 6.302077 31 C 8.918549 9.300990 10.737488 9.016338 7.717572 32 H 1.092618 2.820465 2.629910 2.150229 2.108303 33 H 2.801472 1.090914 3.464447 4.148497 2.583256 34 H 2.761979 1.088466 2.830897 4.234245 3.117327 35 H 2.165059 4.180543 3.548297 1.089608 2.745074 36 H 2.173335 4.243959 2.709047 1.091598 3.443628 37 H 2.164290 4.701711 4.017150 1.092084 2.717125 38 H 3.225623 2.420314 2.734866 3.778447 3.760839 39 H 3.764697 3.876367 2.128195 3.649040 4.958613 40 H 5.137196 5.075627 3.422139 5.619759 6.451409 41 H 5.626341 5.709203 3.420811 5.397547 7.033215 42 H 5.096097 2.872842 3.941564 6.406581 5.613158 43 H 4.950037 5.467473 7.200226 5.791713 3.496165 44 H 6.496049 4.465615 5.023400 7.292468 6.999136 45 H 6.352843 6.887121 8.609802 6.898009 4.855226 46 H 4.568580 5.174252 6.202520 4.638912 3.713052 47 H 8.297404 8.728743 10.425955 8.646598 6.869733 48 H 7.043974 7.472104 8.564488 6.993509 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633047 6.826981 0.000000 19 C 1.381734 2.781346 7.990090 0.000000 20 C 2.750478 1.389601 8.157713 2.421299 0.000000 21 C 3.758120 4.310747 6.812250 4.515586 4.990929 22 C 6.652813 7.302868 1.365150 8.000009 8.562576 23 C 2.360180 2.382279 8.642878 1.383971 1.382926 24 C 7.907536 7.806814 1.474515 9.258141 9.173357 25 C 4.882528 4.336156 7.258612 5.549857 5.060498 26 C 9.118956 9.163345 2.508882 10.482198 10.525479 27 C 8.100478 7.582979 2.482649 9.404674 8.955345 28 C 10.311664 10.155819 3.777638 11.668590 11.532156 29 C 9.419423 8.749948 3.760813 10.707158 10.112928 30 C 10.450084 9.974547 4.269020 11.774550 11.348927 31 C 11.799210 11.195634 5.702845 13.109792 12.561124 32 H 2.730332 3.847388 4.308751 3.954209 4.807942 33 H 4.129571 4.489627 3.619918 5.458293 5.741314 34 H 2.886434 4.124117 4.769237 4.158712 5.113070 35 H 4.558255 3.852430 4.094880 5.580413 5.004173 36 H 3.371916 3.011344 5.346894 4.154588 3.853860 37 H 4.539836 4.635417 4.297737 5.500939 5.579143 38 H 4.019238 2.902830 4.940685 5.075030 4.221749 39 H 3.346577 1.082517 6.628950 3.863807 2.145902 40 H 2.150235 3.863638 8.634758 1.082349 3.406734 41 H 3.833451 2.163846 8.932705 3.394930 1.083091 42 H 3.696430 4.807766 7.076323 4.381876 5.368686 43 H 7.572317 8.342224 2.208862 8.907785 9.588273 44 H 5.767012 4.884369 7.970766 6.329756 5.514298 45 H 9.243712 9.554890 2.738303 10.607376 10.889569 46 H 7.335664 6.621401 2.669118 8.596810 7.983896 47 H 11.243914 11.186327 4.651800 12.608696 12.560770 48 H 9.755741 8.829165 4.627757 10.990569 10.160968 21 22 23 24 25 21 C 0.000000 22 C 6.877766 0.000000 23 C 5.057604 8.841441 0.000000 24 C 7.794883 2.536577 9.798866 0.000000 25 C 2.090439 7.684989 5.602190 7.940296 0.000000 26 C 8.856929 3.024694 11.097466 1.399334 9.079391 27 C 7.922797 3.767706 9.755940 1.398602 7.708874 28 C 9.882622 4.405923 12.201028 2.419729 9.891784 29 C 9.052049 4.948740 10.989681 2.419707 8.645781 30 C 9.973952 5.208875 12.155775 2.794668 9.697344 31 C 11.198584 6.619078 13.430808 4.228510 10.770529 32 H 4.946496 4.216073 4.823756 5.691126 6.037487 33 H 3.196426 3.838668 6.118601 4.634706 3.873736 34 H 2.646111 4.602962 5.098838 6.028079 4.138329 35 H 6.405449 4.860634 5.737976 4.898935 6.527632 36 H 6.158895 5.777565 4.330579 6.398330 6.582422 37 H 7.007875 4.626083 5.936670 5.362751 7.594302 38 H 3.697741 5.684367 5.121581 5.621479 3.161268 39 H 4.699186 7.294528 3.367809 7.439067 4.285033 40 H 5.021429 8.493817 2.159850 9.967279 6.293868 41 H 5.777396 9.439232 2.140006 9.853128 5.529365 42 H 1.080589 6.935134 5.160661 8.175229 3.149344 43 H 7.616439 1.079278 9.812359 2.940953 8.493883 44 H 3.134861 8.510270 6.188795 8.512274 1.080665 45 H 9.031797 2.728236 11.339622 2.159880 9.482181 46 H 7.297657 4.030394 8.850725 2.142379 6.971164 47 H 10.747555 5.066260 13.191201 3.402144 10.818937 48 H 9.357761 5.889135 11.141983 3.402306 8.718922 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383347 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806906 6.140783 8.073324 7.518210 8.387593 33 H 5.729800 4.912574 6.821028 6.148320 7.004222 34 H 7.064799 6.465827 8.276878 7.770513 8.591681 35 H 6.222873 4.700772 7.165016 5.885083 7.023200 36 H 7.680237 6.374580 8.740151 7.612990 8.713980 37 H 6.504178 5.571688 7.605285 6.821222 7.746646 38 H 6.953985 5.251491 7.800872 6.323441 7.529339 39 H 8.825446 7.036165 9.710185 8.110596 9.395191 40 H 11.131870 10.222910 12.367262 11.552754 12.563516 41 H 11.230178 9.506876 12.165161 10.587619 11.875902 42 H 9.166710 8.467167 10.272950 9.652122 10.496899 43 H 2.914285 4.308197 4.247702 5.307129 5.285073 44 H 9.651524 8.130402 10.352745 8.945518 10.031676 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792687 0.000000 33 H 8.322970 3.266369 0.000000 34 H 9.955359 2.609250 1.777474 0.000000 35 H 8.269986 3.056907 4.252482 4.737688 0.000000 36 H 9.998135 2.499121 4.718421 4.534234 1.773728 37 H 9.061843 2.475838 4.855534 4.874942 1.772307 38 H 8.696753 4.038326 2.602127 3.469907 3.476134 39 H 10.547050 4.309722 4.531631 4.586275 3.548063 40 H 13.925676 4.478109 6.132916 4.635860 6.449573 41 H 13.025629 5.787426 6.596935 6.114246 5.568034 42 H 11.768083 4.909040 3.577158 2.545420 6.839485 43 H 6.624425 5.149968 4.681319 5.387628 5.914985 44 H 11.007156 6.968973 4.770275 5.190432 7.125857 45 H 4.580119 6.836560 5.939353 7.089076 6.680806 46 H 4.595369 5.573773 4.417108 5.955112 3.853215 47 H 2.673005 8.950173 7.712363 9.118703 8.180611 48 H 2.673250 8.046660 6.631775 8.289448 6.106318 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979951 4.813305 0.000000 39 H 3.160096 4.704809 2.417808 0.000000 40 H 4.958622 6.145973 6.051968 4.946065 0.000000 41 H 4.520986 6.285812 4.772435 2.497970 4.292602 42 H 6.427967 7.183869 4.527296 5.369757 4.667984 43 H 6.811896 5.585115 6.680009 8.355065 9.333303 44 H 7.265416 8.341870 3.684971 4.668816 7.108460 45 H 7.984119 6.705866 7.484091 9.328890 11.167643 46 H 5.550993 4.970102 4.332518 6.017805 9.468317 47 H 9.722240 8.513564 8.833316 10.767404 13.269037 48 H 7.862508 7.240384 6.401285 8.083124 11.894692 41 42 43 44 45 41 H 0.000000 42 H 6.243884 0.000000 43 H 10.483847 7.600714 0.000000 44 H 5.794014 4.164927 9.321560 0.000000 45 H 11.664752 9.217996 2.254601 10.136885 0.000000 46 H 8.489393 7.909334 4.778120 7.366521 4.288357 47 H 13.215261 11.089442 4.697716 11.287642 2.452660 48 H 10.532425 10.049467 6.327489 8.897888 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747182 0.0627370 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4856617009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= -0.000001 -0.000000 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2975 326. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000704 -0.000002699 -0.000001700 2 9 0.000000397 -0.000002067 -0.000000215 3 9 -0.000000238 0.000001167 0.000000261 4 8 -0.000000199 0.000001326 0.000000575 5 7 0.000000186 -0.000000778 0.000002862 6 7 -0.000000035 -0.000000260 -0.000001447 7 7 0.000000087 0.000000674 0.000003360 8 7 -0.000000172 -0.000001385 0.000004749 9 7 -0.000000256 0.000002042 -0.000000655 10 6 -0.000000175 0.000000101 0.000000028 11 6 0.000000094 -0.000000485 -0.000001459 12 6 0.000000227 -0.000001301 0.000001288 13 6 -0.000000125 0.000000293 0.000000463 14 6 -0.000000141 0.000001000 -0.000002389 15 6 0.000000270 -0.000000824 -0.000001618 16 6 0.000000126 -0.000000548 -0.000000554 17 6 -0.000000287 0.000001710 0.000000566 18 6 0.000000377 -0.000001086 -0.000001237 19 6 0.000000144 -0.000000470 -0.000000040 20 6 -0.000000354 0.000002042 0.000000470 21 6 -0.000000316 -0.000001347 0.000003481 22 6 0.000000401 -0.000002439 -0.000001867 23 6 -0.000000212 0.000000847 0.000000562 24 6 0.000000087 -0.000000386 -0.000001238 25 6 -0.000000108 0.000000302 0.000004634 26 6 0.000000364 -0.000001125 -0.000001540 27 6 -0.000000102 0.000001070 -0.000000948 28 6 0.000000203 -0.000000428 -0.000001742 29 6 -0.000000055 0.000001664 -0.000000513 30 6 -0.000000009 0.000000862 -0.000000908 31 6 -0.000000720 0.000001462 -0.000000465 32 1 0.000000302 -0.000001162 -0.000001727 33 1 0.000000243 -0.000001263 0.000001212 34 1 0.000000385 -0.000002072 0.000000920 35 1 -0.000000249 0.000001772 -0.000002154 36 1 -0.000000156 0.000001374 -0.000002407 37 1 0.000000026 0.000000603 -0.000003554 38 1 -0.000000358 0.000001381 0.000001589 39 1 -0.000000516 0.000002605 0.000000677 40 1 0.000000272 -0.000001302 -0.000000245 41 1 -0.000000609 0.000003081 0.000000751 42 1 0.000000391 -0.000002645 0.000003139 43 1 0.000000649 -0.000003321 -0.000002025 44 1 -0.000000406 0.000001073 0.000005483 45 1 0.000000499 -0.000002244 -0.000001989 46 1 -0.000000318 0.000001615 -0.000000589 47 1 0.000000222 -0.000001155 -0.000001634 48 1 -0.000000543 0.000002723 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005483 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000608 RMS 0.000000145 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -7.82D-11 DEPred=-1.84D-11 R= 4.24D+00 Trust test= 4.24D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-4.92217629D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23802 0.76198 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 0.00000 0.00000 0.00000 0.00000 3.30142 R2 3.24360 0.00000 0.00000 -0.00000 -0.00000 3.24360 R3 2.55996 0.00000 0.00000 0.00000 0.00000 2.55996 R4 2.53597 0.00000 -0.00000 0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 -0.00000 0.00000 2.66170 R6 1.84483 0.00000 -0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 0.00000 -0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 -0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 -0.00000 0.00000 2.53261 R10 2.44601 -0.00000 -0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 0.00000 0.00000 0.00000 0.00000 2.60851 R12 2.49383 -0.00000 -0.00000 0.00000 -0.00000 2.49383 R13 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 -0.00000 0.00000 -0.00000 2.94720 R17 2.92119 0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 -0.00000 -0.00000 -0.00000 -0.00000 2.90052 R19 2.89451 -0.00000 -0.00000 -0.00000 -0.00000 2.89451 R20 2.84986 0.00000 -0.00000 0.00000 -0.00000 2.84986 R21 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R22 2.06153 0.00000 -0.00000 0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 -0.00000 -0.00000 -0.00000 -0.00000 2.63006 R25 2.63391 -0.00000 0.00000 -0.00000 0.00000 2.63391 R26 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R27 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R29 2.61110 -0.00000 0.00000 -0.00000 0.00000 2.61110 R30 2.62597 0.00000 -0.00000 0.00000 -0.00000 2.62597 R31 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 -0.00000 -0.00000 -0.00000 -0.00000 2.57976 R33 2.78643 0.00000 -0.00000 0.00000 -0.00000 2.78643 R34 2.61533 -0.00000 -0.00000 -0.00000 -0.00000 2.61533 R35 2.04534 -0.00000 -0.00000 -0.00000 -0.00000 2.04534 R36 2.61335 0.00000 0.00000 0.00000 0.00000 2.61335 R37 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 -0.00000 0.00000 -0.00000 0.00000 2.03954 R40 2.64436 0.00000 -0.00000 0.00000 -0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 R43 2.61415 0.00000 0.00000 -0.00000 0.00000 2.61415 R44 2.04806 -0.00000 -0.00000 0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 -0.00000 -0.00000 -0.00000 2.64271 R48 2.04800 -0.00000 0.00000 -0.00000 -0.00000 2.04800 R49 2.64075 -0.00000 0.00000 -0.00000 -0.00000 2.64075 R50 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R51 2.70957 -0.00000 -0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 -0.00000 -0.00000 -0.00000 1.56096 A2 1.87882 -0.00000 0.00000 0.00000 0.00000 1.87882 A3 2.10136 0.00000 -0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 0.00000 0.00000 0.00000 1.90702 A5 2.27442 -0.00000 0.00000 -0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 0.00000 0.00000 1.95759 A7 1.79603 -0.00000 -0.00000 -0.00000 -0.00000 1.79603 A8 1.79402 0.00000 0.00000 -0.00000 -0.00000 1.79402 A9 1.87239 0.00000 0.00000 -0.00000 0.00000 1.87239 A10 1.90344 0.00000 -0.00000 -0.00000 -0.00000 1.90344 A11 1.92916 0.00000 -0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 -0.00000 0.00000 1.92200 A13 1.90973 -0.00000 0.00000 -0.00000 0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 0.00000 0.00000 1.94307 A16 1.97250 0.00000 -0.00000 -0.00000 -0.00000 1.97250 A17 1.85479 -0.00000 -0.00000 0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 -0.00000 0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 -0.00000 0.00000 1.90045 A20 1.87173 0.00000 0.00000 -0.00000 0.00000 1.87173 A21 1.94785 -0.00000 -0.00000 0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 -0.00000 -0.00000 1.89197 A23 1.87553 0.00000 0.00000 -0.00000 0.00000 1.87553 A24 1.89761 0.00000 -0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 0.00000 0.00000 1.94246 A26 1.90748 -0.00000 0.00000 -0.00000 0.00000 1.90748 A27 2.14074 -0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 0.00000 -0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 -0.00000 -0.00000 -0.00000 2.03054 A30 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A31 1.93324 -0.00000 0.00000 0.00000 0.00000 1.93324 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89921 0.00000 0.00000 -0.00000 0.00000 1.89921 A34 1.89636 -0.00000 -0.00000 -0.00000 -0.00000 1.89636 A35 1.89018 0.00000 -0.00000 -0.00000 -0.00000 1.89018 A36 1.98286 -0.00000 -0.00000 -0.00000 -0.00000 1.98286 A37 2.11027 0.00000 0.00000 -0.00000 0.00000 2.11027 A38 2.18972 -0.00000 -0.00000 0.00000 -0.00000 2.18972 A39 2.07788 -0.00000 -0.00000 -0.00000 -0.00000 2.07788 A40 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 A41 2.16126 0.00000 0.00000 0.00000 0.00000 2.16126 A42 2.13087 -0.00000 -0.00000 0.00000 -0.00000 2.13087 A43 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A44 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A45 1.99996 -0.00000 -0.00000 -0.00000 -0.00000 1.99996 A46 2.07484 -0.00000 -0.00000 -0.00000 -0.00000 2.07484 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.04485 -0.00000 -0.00000 -0.00000 -0.00000 2.04485 A49 2.11276 -0.00000 -0.00000 0.00000 -0.00000 2.11276 A50 2.12558 0.00000 0.00000 0.00000 0.00000 2.12558 A51 2.06758 -0.00000 0.00000 -0.00000 0.00000 2.06758 A52 2.12267 0.00000 -0.00000 -0.00000 -0.00000 2.12267 A53 2.09294 0.00000 -0.00000 0.00000 -0.00000 2.09294 A54 1.92813 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.860846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747301 -1.743849 2.565061 2 9 0 -3.543913 -1.092376 1.743315 3 9 0 -7.012269 -1.094041 -1.394637 4 8 0 -0.864938 0.257816 -1.278715 5 7 0 -2.114327 2.041051 0.697258 6 7 0 1.541051 -1.028293 0.241960 7 7 0 -1.823935 2.732769 -0.429235 8 7 0 -3.466192 3.759439 0.714469 9 7 0 8.629799 0.991830 -1.645793 10 6 0 -1.554004 -0.222511 -0.148061 11 6 0 -0.891258 -1.574435 0.258627 12 6 0 -1.417098 0.803479 1.000062 13 6 0 -3.033843 -0.459030 -0.479763 14 6 0 -0.807071 -2.534104 -0.932206 15 6 0 0.474435 -1.400009 0.874067 16 6 0 -3.958614 -0.880201 0.471251 17 6 0 -3.520155 -0.263904 -1.771320 18 6 0 2.646796 -0.984822 1.067095 19 6 0 -5.295200 -1.101234 0.199459 20 6 0 -4.854838 -0.472613 -2.096974 21 6 0 -3.095958 2.667841 1.360333 22 6 0 2.403125 -1.339587 2.362626 23 6 0 -5.719293 -0.887638 -1.100501 24 6 0 3.942751 -0.568977 0.499849 25 6 0 -2.662285 3.750475 -0.374536 26 6 0 5.123738 -0.629138 1.248037 27 6 0 4.000755 -0.101199 -0.816931 28 6 0 6.329851 -0.228344 0.701864 29 6 0 5.202464 0.301236 -1.373874 30 6 0 6.374297 0.240253 -0.615005 31 6 0 7.622238 0.655980 -1.185722 32 1 0 -1.536913 -2.014346 1.022448 33 1 0 -0.359592 1.030079 1.142990 34 1 0 -1.830288 0.414704 1.928979 35 1 0 -0.148694 -2.126451 -1.698758 36 1 0 -1.794597 -2.698533 -1.367340 37 1 0 -0.410376 -3.498515 -0.607871 38 1 0 -1.055016 1.212099 -1.357869 39 1 0 -2.820816 0.053015 -2.534427 40 1 0 -5.976133 -1.427342 0.975001 41 1 0 -5.224474 -0.319195 -3.103412 42 1 0 -3.498432 2.302318 2.294184 43 1 0 3.089271 -1.380432 3.194718 44 1 0 -2.688781 4.508208 -1.144585 45 1 0 5.108278 -0.998645 2.266770 46 1 0 3.087365 -0.056735 -1.396388 47 1 0 7.239436 -0.279325 1.288873 48 1 0 5.237949 0.664052 -2.394592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417488 0.000000 3 F 8.735696 4.677205 0.000000 4 O 4.623915 4.258238 6.295287 0.000000 5 N 5.099321 3.599489 6.180183 2.940301 0.000000 6 N 2.557119 5.302361 8.708735 3.123349 4.794784 7 N 5.968013 4.723350 6.518841 2.786878 1.353436 8 N 7.173869 4.960310 6.370185 4.795901 2.186479 9 N 9.346069 12.807389 15.782529 9.530138 11.046582 10 C 3.869303 2.879880 5.666231 1.408511 2.480370 11 C 2.834292 3.077866 6.358525 2.391915 3.841879 12 C 3.690897 2.944492 6.375038 2.407375 1.452379 13 C 5.021829 2.367145 4.131357 2.419988 2.912266 14 C 3.907870 4.089901 6.386870 2.813936 5.029524 15 C 1.747038 4.122784 7.828881 3.029318 4.309738 16 C 5.222601 1.354674 3.584979 3.732063 3.462107 17 C 6.261439 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228461 9.968430 4.402187 5.653404 19 C 6.520801 2.334647 2.342973 4.864077 4.498857 20 C 7.398282 4.104930 2.352436 4.137920 4.651520 21 C 5.973694 3.806124 6.089262 4.213104 1.340199 22 C 1.716439 5.984306 10.140364 5.146969 5.882987 23 C 7.482398 3.586292 1.341979 4.990851 4.980456 24 C 3.982000 7.607253 11.130015 5.192374 6.598440 25 C 7.103105 5.358709 6.590319 4.030715 2.090724 26 C 4.704289 8.694139 12.429100 6.560137 7.734523 27 C 4.972035 8.028656 11.072768 4.900725 6.654039 28 C 6.077263 9.966062 13.533548 7.478237 8.743816 29 C 6.288566 9.389256 12.294183 6.068303 7.800767 30 C 6.761107 10.281462 13.475472 7.269618 8.776198 31 C 8.190990 11.675570 14.740252 8.497019 10.013228 32 H 2.769559 2.323301 6.055476 3.302971 4.109185 33 H 3.307896 3.873642 7.430313 2.591605 2.073604 34 H 3.421684 2.289601 6.338427 3.353478 2.059810 35 H 4.373711 4.944158 6.947448 2.524712 5.193523 36 H 4.778749 3.913569 5.458869 3.100341 5.179618 37 H 3.806122 4.597460 7.070042 3.842744 5.940842 38 H 5.232146 4.595928 6.388153 0.976243 2.456186 39 H 6.478036 4.487078 4.492565 2.333284 3.859430 40 H 6.916143 2.572587 2.607652 5.834664 5.198119 41 H 8.356035 5.187761 2.591623 4.761094 5.448749 42 H 5.871209 3.439400 6.122884 4.886808 2.129362 43 H 2.452216 6.796225 11.098888 6.191221 6.709790 44 H 8.040917 6.359069 7.080979 4.627119 3.131972 45 H 4.434233 8.668517 12.661859 7.058928 7.991817 46 H 4.900543 7.409732 10.152764 3.966546 5.986790 47 H 6.776526 10.823501 14.525016 8.518327 9.655414 48 H 7.110700 9.865516 12.416064 6.217349 8.093925 6 7 8 9 10 6 N 0.000000 7 N 5.091093 0.000000 8 N 6.943927 2.249248 0.000000 9 N 7.608867 10.667307 12.631053 0.000000 10 C 3.221920 2.980872 4.500704 10.364732 0.000000 11 C 2.492925 4.460387 5.940395 10.043059 1.559592 12 C 3.561004 2.435276 3.608054 10.391157 1.545828 13 C 4.666327 3.413797 4.405518 11.811230 1.534891 14 C 3.026518 5.387666 7.027883 10.099304 2.552696 15 C 1.294373 4.905197 6.494145 8.864567 2.558479 16 C 5.506435 4.292002 4.672033 12.901725 2.568706 17 C 5.500308 3.695727 4.729624 12.215318 2.549987 18 C 1.380366 6.003909 7.746030 6.860265 4.438969 19 C 6.836773 5.210040 5.218874 14.201812 3.858688 20 C 6.832774 4.716164 5.267145 13.571426 3.841395 21 C 6.034403 2.196545 1.321286 12.220441 3.606523 22 C 2.310260 6.499739 7.947664 7.763658 4.817705 23 C 7.384753 5.360202 5.474112 14.481926 4.324253 24 C 2.458788 6.709649 8.583338 5.385936 5.545642 25 C 6.394116 1.319677 1.353617 11.693475 4.130882 26 C 3.742614 7.898470 9.660807 4.826412 6.834228 27 C 2.833884 6.489122 8.544297 4.828019 5.596200 28 C 4.876888 8.748246 10.576627 3.505721 7.929539 29 C 4.217169 7.494997 9.563783 3.506777 6.886711 30 C 5.069898 8.570774 10.535056 2.591270 7.955511 31 C 6.469613 9.701315 11.670281 1.157428 9.276417 32 H 3.324954 4.972410 6.095372 10.932457 2.140340 33 H 2.942991 2.741413 4.157403 9.412116 2.159262 34 H 4.036608 3.306757 3.916435 11.069123 2.190084 35 H 2.797781 5.294350 7.174480 9.316030 2.829231 36 H 4.062769 5.511800 6.988101 11.061841 2.770417 37 H 3.260717 6.392102 7.985267 10.147179 3.500217 38 H 3.783963 1.940628 4.073978 9.691597 1.941836 39 H 5.282370 3.550589 4.970856 11.523351 2.715781 40 H 7.563375 6.043108 5.768048 15.035099 4.718910 41 H 7.580677 5.294277 5.856878 13.992295 4.713363 42 H 6.379732 3.225871 2.149358 12.819313 4.014987 43 H 3.352576 7.361457 8.691605 7.730176 5.837376 44 H 7.104001 2.100444 2.149675 11.862815 4.965932 45 H 4.101932 8.321507 9.928270 5.627721 7.128801 46 H 2.453405 5.730409 7.871976 5.646261 4.809169 47 H 5.841966 9.704087 11.456527 3.487292 8.910252 48 H 4.845874 7.616589 9.747294 3.488951 7.208573 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077199 0.000000 15 C 1.508080 2.906738 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825874 4.481560 17 C 3.570613 3.639054 1.393805 3.635759 4.923977 18 C 3.676832 4.440467 5.910913 4.280967 2.220089 19 C 4.429688 4.394153 2.446938 4.845316 5.816619 20 C 4.740553 4.799803 2.435483 4.689440 6.171572 21 C 4.906258 2.534603 3.628654 6.128211 5.434295 22 C 3.915983 4.587310 6.197998 4.752699 2.437069 23 C 5.062494 5.077512 2.789383 5.183541 6.521020 24 C 4.943356 5.555342 7.045892 5.336039 3.586066 25 C 5.647309 3.482068 4.227181 6.576378 6.158368 26 C 6.168686 6.700478 8.340285 6.599761 4.727591 27 C 5.221019 5.785589 7.051759 5.389575 4.120839 28 C 7.358861 7.821048 9.440775 7.676091 5.973973 29 C 6.581538 7.050278 8.319507 6.659485 5.504701 30 C 7.539537 7.976935 9.435062 7.705175 6.302077 31 C 8.918548 9.301021 10.737490 9.016327 7.717572 32 H 1.092618 2.820460 2.629914 2.150229 2.108304 33 H 2.801474 1.090914 3.464447 4.148503 2.583263 34 H 2.761979 1.088466 2.830900 4.234244 3.117334 35 H 2.165059 4.180547 3.548286 1.089608 2.745075 36 H 2.173335 4.243958 2.709040 1.091597 3.443628 37 H 2.164290 4.701711 4.017146 1.092084 2.717123 38 H 3.225623 2.420313 2.734867 3.778452 3.760833 39 H 3.764696 3.876369 2.128195 3.649037 4.958607 40 H 5.137196 5.075627 3.422139 5.619747 6.451415 41 H 5.626340 5.709204 3.420811 5.397537 7.033211 42 H 5.096083 2.872842 3.941531 6.406559 5.613166 43 H 4.950038 5.467480 7.200230 5.791713 3.496165 44 H 6.496048 4.465614 5.023396 7.292469 6.999137 45 H 6.352842 6.887142 8.609807 6.898002 4.855226 46 H 4.568580 5.174275 6.202518 4.638907 3.713052 47 H 8.297402 8.728771 10.425959 8.646588 6.869733 48 H 7.043974 7.472132 8.564487 6.993500 6.134782 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633055 6.826977 0.000000 19 C 1.381734 2.781346 7.990097 0.000000 20 C 2.750477 1.389601 8.157709 2.421299 0.000000 21 C 3.758091 4.310722 6.812280 4.515554 4.990900 22 C 6.652824 7.302866 1.365149 8.000020 8.562576 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907544 7.806807 1.474515 9.258147 9.173350 25 C 4.882518 4.336148 7.258628 5.549846 5.060489 26 C 9.118966 9.163340 2.508882 10.482207 10.525473 27 C 8.100483 7.582969 2.482649 9.404675 8.955334 28 C 10.311674 10.155812 3.777638 11.668598 11.532148 29 C 9.419428 8.749938 3.760813 10.707159 10.112915 30 C 10.450092 9.974539 4.269020 11.774554 11.348916 31 C 11.799218 11.195625 5.702845 13.109796 12.561112 32 H 2.730337 3.847393 4.308751 3.954214 4.807948 33 H 4.129571 4.489627 3.619939 5.458294 5.741314 34 H 2.886437 4.124121 4.769256 4.158716 5.113074 35 H 4.558242 3.852414 4.094878 5.580397 5.004154 36 H 3.371901 3.011340 5.346892 4.154570 3.853851 37 H 4.539831 4.635413 4.297728 5.500932 5.579136 38 H 4.019239 2.902832 4.940681 5.075031 4.221751 39 H 3.346577 1.082517 6.628940 3.863807 2.145902 40 H 2.150235 3.863638 8.634768 1.082349 3.406734 41 H 3.833451 2.163846 8.932697 3.394930 1.083091 42 H 3.696387 4.807733 7.076360 4.381828 5.368645 43 H 7.572330 8.342222 2.208861 8.907799 9.588274 44 H 5.767006 4.884366 7.970777 6.329748 5.514293 45 H 9.243725 9.554887 2.738303 10.607387 10.889567 46 H 7.335666 6.621390 2.669118 8.596808 7.983882 47 H 11.243926 11.186322 4.651800 12.608706 12.560764 48 H 9.755744 8.829153 4.627757 10.990567 10.160952 21 22 23 24 25 21 C 0.000000 22 C 6.877789 0.000000 23 C 5.057571 8.841447 0.000000 24 C 7.794925 2.536577 9.798865 0.000000 25 C 2.090439 7.684996 5.602180 7.940322 0.000000 26 C 8.856979 3.024694 11.097467 1.399334 9.079422 27 C 7.922840 3.767706 9.755933 1.398602 7.708905 28 C 9.882679 4.405924 12.201027 2.419729 9.891823 29 C 9.052100 4.948740 10.989673 2.419707 8.645820 30 C 9.974010 5.208875 12.155771 2.794668 9.697386 31 C 11.198647 6.619078 13.430803 4.228510 10.770577 32 H 4.946480 4.216074 4.823762 5.691126 6.037481 33 H 3.196436 3.838676 6.118601 4.634735 3.873736 34 H 2.646111 4.602975 5.098843 6.028103 4.138328 35 H 6.405439 4.860636 5.737956 4.898930 6.527631 36 H 6.158872 5.777564 4.330564 6.398325 6.582419 37 H 7.007862 4.626080 5.936662 5.362737 7.594300 38 H 3.697736 5.684358 5.121583 5.621479 3.161267 39 H 4.699167 7.294520 3.367809 7.439055 4.285028 40 H 5.021396 8.493832 2.159851 9.967288 6.293856 41 H 5.777368 9.439229 2.140006 9.853116 5.529357 42 H 1.080589 6.935167 5.160614 8.175279 3.149344 43 H 7.616465 1.079278 9.812367 2.940954 8.493890 44 H 3.134861 8.510273 6.188789 8.512297 1.080665 45 H 9.031846 2.728237 11.339626 2.159880 9.482209 46 H 7.297692 4.030394 8.850716 2.142379 6.971191 47 H 10.747616 5.066261 13.191201 3.402144 10.818978 48 H 9.357811 5.889135 11.141973 3.402306 8.718964 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783450 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140783 8.073323 7.518209 8.387593 33 H 5.729829 4.912607 6.821061 6.148356 7.004258 34 H 7.064826 6.465852 8.276908 7.770542 8.591712 35 H 6.222868 4.700765 7.165008 5.885074 7.023192 36 H 7.680231 6.374574 8.740142 7.612983 8.713971 37 H 6.504163 5.571673 7.605267 6.821205 7.746627 38 H 6.953985 5.251494 7.800875 6.323447 7.529345 39 H 8.825435 7.036151 9.710173 8.110581 9.395177 40 H 11.131883 10.222914 12.367273 11.552758 12.563523 41 H 11.230167 9.506859 12.165147 10.587600 11.875885 42 H 9.166770 8.467216 10.273018 9.652180 10.496965 43 H 2.914286 4.308197 4.247704 5.307130 5.285074 44 H 9.651550 8.130430 10.352779 8.945554 10.031714 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867194 1.083753 3.402429 2.154802 48 H 3.867057 2.145990 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323008 3.266364 0.000000 34 H 9.955392 2.609243 1.777474 0.000000 35 H 8.269976 3.056907 4.252492 4.737690 0.000000 36 H 9.998125 2.499119 4.718425 4.534229 1.773728 37 H 9.061823 2.475840 4.855539 4.874940 1.772307 38 H 8.696760 4.038326 2.602122 3.469907 3.476139 39 H 10.547035 4.309727 4.531630 4.586279 3.548049 40 H 13.925683 4.478114 6.132917 4.635864 6.449557 41 H 13.025609 5.787431 6.596934 6.114251 5.568013 42 H 11.768155 4.909018 3.577172 2.545420 6.839469 43 H 6.624426 5.149969 4.681325 5.387641 5.914987 44 H 11.007201 6.968970 4.770273 5.190431 7.125858 45 H 4.580118 6.836559 5.939378 7.089102 6.680802 46 H 4.595369 5.573773 4.417139 5.955135 3.853210 47 H 2.673005 8.950171 7.712396 9.118734 8.180603 48 H 2.673250 8.046659 6.631811 8.289476 6.106309 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979963 4.813309 0.000000 39 H 3.160100 4.704807 2.417811 0.000000 40 H 4.958602 6.145966 6.051968 4.946065 0.000000 41 H 4.520979 6.285805 4.772437 2.497970 4.292602 42 H 6.427933 7.183849 4.527290 5.369731 4.667934 43 H 6.811895 5.585113 6.679998 8.355058 9.333321 44 H 7.265418 8.341871 3.684972 4.668815 7.108451 45 H 7.984112 6.705852 7.484089 9.328881 11.167659 46 H 5.550990 4.970090 4.332522 6.017789 9.468318 47 H 9.722231 8.513544 8.833319 10.767392 13.269051 48 H 7.862501 7.240367 6.401294 8.083107 11.894693 41 42 43 44 45 41 H 0.000000 42 H 6.243845 0.000000 43 H 10.483845 7.600752 0.000000 44 H 5.794011 4.164927 9.321562 0.000000 45 H 11.664745 9.218057 2.254604 10.136908 0.000000 46 H 8.489375 7.909372 4.778119 7.366544 4.288357 47 H 13.215249 11.089515 4.697718 11.287678 2.452659 48 H 10.532402 10.049522 6.327489 8.897927 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478096 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747187 0.0627368 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4855018464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000001 0.000000 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2068. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1350 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2068. Iteration 1 A^-1*A deviation from orthogonality is 4.32D-15 for 1452 731. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002747 -0.000001940 2 9 0.000000387 -0.000002013 -0.000000414 3 9 -0.000000209 0.000001189 0.000000331 4 8 -0.000000257 0.000001303 0.000000536 5 7 0.000000094 -0.000000835 0.000002621 6 7 0.000000056 -0.000000205 -0.000001258 7 7 -0.000000265 0.000000348 0.000003343 8 7 0.000000016 -0.000000873 0.000004788 9 7 -0.000000328 0.000002099 -0.000000576 10 6 0.000000013 0.000000090 0.000000159 11 6 0.000000162 -0.000000345 -0.000001379 12 6 0.000000160 -0.000001138 0.000001236 13 6 -0.000000031 0.000000387 0.000000166 14 6 -0.000000073 0.000000927 -0.000002455 15 6 0.000000275 -0.000000935 -0.000001494 16 6 0.000000139 -0.000000724 0.000000131 17 6 -0.000000393 0.000001731 0.000000425 18 6 0.000000261 -0.000001057 -0.000001556 19 6 0.000000044 -0.000000448 -0.000000043 20 6 -0.000000399 0.000002015 0.000000577 21 6 0.000000141 -0.000001603 0.000003580 22 6 0.000000531 -0.000002426 -0.000001803 23 6 -0.000000193 0.000000937 0.000000209 24 6 0.000000133 -0.000000400 -0.000001280 25 6 -0.000000184 0.000000232 0.000004632 26 6 0.000000254 -0.000001147 -0.000001595 27 6 -0.000000155 0.000001005 -0.000000807 28 6 0.000000140 -0.000000513 -0.000001404 29 6 -0.000000267 0.000001649 -0.000000605 30 6 -0.000000101 0.000000912 -0.000000963 31 6 -0.000000351 0.000001510 -0.000000677 32 1 0.000000263 -0.000001168 -0.000001741 33 1 0.000000187 -0.000001258 0.000001260 34 1 0.000000353 -0.000002167 0.000000918 35 1 -0.000000253 0.000001785 -0.000002141 36 1 -0.000000172 0.000001364 -0.000002427 37 1 0.000000013 0.000000619 -0.000003550 38 1 -0.000000327 0.000001390 0.000001605 39 1 -0.000000501 0.000002561 0.000000721 40 1 0.000000251 -0.000001299 -0.000000230 41 1 -0.000000595 0.000003074 0.000000809 42 1 0.000000363 -0.000002605 0.000003272 43 1 0.000000706 -0.000003301 -0.000001973 44 1 -0.000000412 0.000001090 0.000005431 45 1 0.000000492 -0.000002229 -0.000001989 46 1 -0.000000270 0.000001584 -0.000000579 47 1 0.000000272 -0.000001101 -0.000001632 48 1 -0.000000506 0.000002736 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005431 RMS 0.000001478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000021 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 3.55D-11 DEPred=-7.86D-11 R=-4.51D-01 Trust test=-4.51D-01 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-7.70142484D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89696 0.10304 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 -0.00000 0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 -0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 -0.00000 -0.00000 -0.00000 2.66170 R6 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 R7 2.55762 -0.00000 0.00000 -0.00000 -0.00000 2.55762 R8 2.74460 0.00000 0.00000 0.00000 0.00000 2.74460 R9 2.53261 0.00000 -0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 -0.00000 -0.00000 2.44601 R11 2.60851 -0.00000 -0.00000 0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 -0.00000 -0.00000 2.49383 R13 2.49687 0.00000 0.00000 -0.00000 0.00000 2.49687 R14 2.55797 0.00000 -0.00000 0.00000 -0.00000 2.55797 R15 2.18722 0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 -0.00000 -0.00000 -0.00000 2.92119 R18 2.90052 0.00000 0.00000 -0.00000 0.00000 2.90052 R19 2.89451 0.00000 0.00000 -0.00000 0.00000 2.89451 R20 2.84986 -0.00000 0.00000 -0.00000 -0.00000 2.84986 R21 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R22 2.06153 -0.00000 0.00000 0.00000 0.00000 2.06153 R23 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 -0.00000 0.00000 0.00000 2.63391 R26 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R28 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 -0.00000 0.00000 0.00000 2.61110 R30 2.62597 -0.00000 0.00000 -0.00000 -0.00000 2.62597 R31 2.04566 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.049574D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747301 -1.743852 2.565060 2 9 0 -3.543912 -1.092377 1.743315 3 9 0 -7.012270 -1.094039 -1.394636 4 8 0 -0.864938 0.257815 -1.278716 5 7 0 -2.114326 2.041050 0.697258 6 7 0 1.541051 -1.028294 0.241959 7 7 0 -1.823935 2.732768 -0.429236 8 7 0 -3.466188 3.759441 0.714471 9 7 0 8.629798 0.991834 -1.645791 10 6 0 -1.554004 -0.222511 -0.148062 11 6 0 -0.891258 -1.574436 0.258626 12 6 0 -1.417097 0.803478 1.000062 13 6 0 -3.033844 -0.459030 -0.479763 14 6 0 -0.807072 -2.534105 -0.932207 15 6 0 0.474435 -1.400011 0.874066 16 6 0 -3.958614 -0.880201 0.471251 17 6 0 -3.520155 -0.263903 -1.771320 18 6 0 2.646796 -0.984823 1.067095 19 6 0 -5.295201 -1.101233 0.199460 20 6 0 -4.854839 -0.472612 -2.096973 21 6 0 -3.095954 2.667843 1.360334 22 6 0 2.403125 -1.339589 2.362625 23 6 0 -5.719293 -0.887637 -1.100500 24 6 0 3.942751 -0.568977 0.499848 25 6 0 -2.662283 3.750475 -0.374535 26 6 0 5.123736 -0.629133 1.248039 27 6 0 4.000756 -0.101203 -0.816932 28 6 0 6.329850 -0.228339 0.701866 29 6 0 5.202464 0.301233 -1.373875 30 6 0 6.374297 0.240254 -0.615004 31 6 0 7.622237 0.655983 -1.185721 32 1 0 -1.536913 -2.014347 1.022446 33 1 0 -0.359591 1.030077 1.142989 34 1 0 -1.830288 0.414703 1.928978 35 1 0 -0.148694 -2.126452 -1.698759 36 1 0 -1.794597 -2.698533 -1.367341 37 1 0 -0.410377 -3.498516 -0.607872 38 1 0 -1.055016 1.212098 -1.357870 39 1 0 -2.820817 0.053016 -2.534427 40 1 0 -5.976133 -1.427342 0.975001 41 1 0 -5.224475 -0.319193 -3.103411 42 1 0 -3.498427 2.302320 2.294187 43 1 0 3.089270 -1.380435 3.194717 44 1 0 -2.688779 4.508208 -1.144584 45 1 0 5.108276 -0.998637 2.266773 46 1 0 3.087366 -0.056743 -1.396390 47 1 0 7.239433 -0.279315 1.288876 48 1 0 5.237950 0.664046 -2.394594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417487 0.000000 3 F 8.735696 4.677205 0.000000 4 O 4.623915 4.258238 6.295287 0.000000 5 N 5.099321 3.599490 6.180183 2.940301 0.000000 6 N 2.557119 5.302360 8.708735 3.123349 4.794783 7 N 5.968014 4.723350 6.518840 2.786877 1.353436 8 N 7.173869 4.960312 6.370188 4.795902 2.186479 9 N 9.346069 12.807388 15.782529 9.530138 11.046579 10 C 3.869304 2.879880 5.666231 1.408511 2.480370 11 C 2.834292 3.077866 6.358526 2.391915 3.841879 12 C 3.690898 2.944492 6.375038 2.407375 1.452379 13 C 5.021829 2.367145 4.131357 2.419988 2.912266 14 C 3.907870 4.089901 6.386871 2.813936 5.029524 15 C 1.747038 4.122783 7.828881 3.029319 4.309738 16 C 5.222601 1.354674 3.584980 3.732063 3.462108 17 C 6.261439 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228460 9.968430 4.402187 5.653403 19 C 6.520801 2.334647 2.342973 4.864077 4.498857 20 C 7.398282 4.104931 2.352436 4.137920 4.651520 21 C 5.973694 3.806126 6.089265 4.213105 1.340199 22 C 1.716439 5.984305 10.140363 5.146969 5.882987 23 C 7.482398 3.586292 1.341979 4.990851 4.980456 24 C 3.982000 7.607252 11.130015 5.192373 6.598438 25 C 7.103105 5.358711 6.590319 4.030715 2.090724 26 C 4.704289 8.694137 12.429100 6.560136 7.734519 27 C 4.972035 8.028655 11.072769 4.900725 6.654039 28 C 6.077263 9.966060 13.533548 7.478236 8.743812 29 C 6.288566 9.389256 12.294183 6.068303 7.800767 30 C 6.761107 10.281461 13.475472 7.269617 8.776195 31 C 8.190990 11.675569 14.740252 8.497018 10.013225 32 H 2.769559 2.323300 6.055476 3.302971 4.109185 33 H 3.307896 3.873642 7.430313 2.591605 2.073604 34 H 3.421684 2.289600 6.338427 3.353478 2.059810 35 H 4.373710 4.944158 6.947449 2.524712 5.193523 36 H 4.778749 3.913569 5.458870 3.100341 5.179618 37 H 3.806122 4.597459 7.070043 3.842744 5.940842 38 H 5.232147 4.595928 6.388152 0.976243 2.456185 39 H 6.478037 4.487078 4.492565 2.333285 3.859429 40 H 6.916142 2.572587 2.607652 5.834664 5.198119 41 H 8.356035 5.187761 2.591623 4.761094 5.448749 42 H 5.871209 3.439404 6.122888 4.886809 2.129362 43 H 2.452216 6.796223 11.098887 6.191221 6.709790 44 H 8.040918 6.359070 7.080980 4.627119 3.131971 45 H 4.434233 8.668515 12.661858 7.058927 7.991812 46 H 4.900544 7.409733 10.152765 3.966547 5.986793 47 H 6.776525 10.823499 14.525015 8.518325 9.655409 48 H 7.110701 9.865516 12.416065 6.217350 8.093926 6 7 8 9 10 6 N 0.000000 7 N 5.091092 0.000000 8 N 6.943926 2.249248 0.000000 9 N 7.608867 10.667304 12.631047 0.000000 10 C 3.221920 2.980872 4.500705 10.364731 0.000000 11 C 2.492925 4.460386 5.940396 10.043059 1.559592 12 C 3.561003 2.435276 3.608054 10.391155 1.545828 13 C 4.666326 3.413797 4.405521 11.811230 1.534891 14 C 3.026518 5.387666 7.027885 10.099304 2.552696 15 C 1.294373 4.905197 6.494144 8.864567 2.558479 16 C 5.506434 4.292002 4.672036 12.901724 2.568706 17 C 5.500309 3.695726 4.729626 12.215318 2.549987 18 C 1.380366 6.003909 7.746028 6.860265 4.438969 19 C 6.836773 5.210040 5.218877 14.201812 3.858688 20 C 6.832774 4.716163 5.267147 13.571426 3.841395 21 C 6.034401 2.196545 1.321286 12.220436 3.606524 22 C 2.310259 6.499739 7.947663 7.763658 4.817705 23 C 7.384753 5.360200 5.474115 14.481925 4.324253 24 C 2.458788 6.709648 8.583334 5.385936 5.545641 25 C 6.394115 1.319677 1.353617 11.693471 4.130882 26 C 3.742614 7.898466 9.660801 4.826412 6.834227 27 C 2.833884 6.489123 8.544297 4.828019 5.596201 28 C 4.876888 8.748242 10.576620 3.505720 7.929538 29 C 4.217168 7.494997 9.563781 3.506777 6.886711 30 C 5.069898 8.570772 10.535051 2.591270 7.955510 31 C 6.469612 9.701312 11.670276 1.157428 9.276416 32 H 3.324954 4.972410 6.095373 10.932457 2.140340 33 H 2.942989 2.741414 4.157402 9.412113 2.159262 34 H 4.036607 3.306757 3.916435 11.069121 2.190084 35 H 2.797781 5.294350 7.174481 9.316031 2.829231 36 H 4.062769 5.511799 6.988103 11.061842 2.770417 37 H 3.260718 6.392101 7.985268 10.147181 3.500217 38 H 3.783963 1.940627 4.073978 9.691596 1.941836 39 H 5.282371 3.550588 4.970857 11.523351 2.715781 40 H 7.563375 6.043107 5.768051 15.035098 4.718910 41 H 7.580677 5.294276 5.856881 13.992295 4.713363 42 H 6.379731 3.225871 2.149358 12.819307 4.014988 43 H 3.352576 7.361458 8.691603 7.730176 5.837376 44 H 7.104000 2.100444 2.149675 11.862810 4.965932 45 H 4.101932 8.321502 9.928261 5.627721 7.128799 46 H 2.453404 5.730413 7.871979 5.646261 4.809170 47 H 5.841966 9.704081 11.456518 3.487292 8.910250 48 H 4.845873 7.616590 9.747295 3.488952 7.208573 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077199 0.000000 15 C 1.508080 2.906738 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825874 4.481560 17 C 3.570613 3.639054 1.393805 3.635760 4.923978 18 C 3.676832 4.440466 5.910913 4.280968 2.220089 19 C 4.429688 4.394153 2.446938 4.845316 5.816619 20 C 4.740553 4.799803 2.435483 4.689441 6.171572 21 C 4.906259 2.534603 3.628657 6.128212 5.434295 22 C 3.915983 4.587310 6.197998 4.752699 2.437069 23 C 5.062494 5.077512 2.789383 5.183541 6.521020 24 C 4.943356 5.555341 7.045892 5.336040 3.586066 25 C 5.647309 3.482068 4.227181 6.576378 6.158368 26 C 6.168686 6.700475 8.340285 6.599763 4.727591 27 C 5.221019 5.785589 7.051759 5.389574 4.120839 28 C 7.358861 7.821045 9.440774 7.676093 5.973973 29 C 6.581538 7.050278 8.319507 6.659484 5.504701 30 C 7.539537 7.976934 9.435062 7.705176 6.302077 31 C 8.918548 9.301019 10.737489 9.016328 7.717572 32 H 1.092618 2.820460 2.629914 2.150229 2.108304 33 H 2.801474 1.090914 3.464446 4.148502 2.583263 34 H 2.761979 1.088466 2.830899 4.234244 3.117334 35 H 2.165059 4.180547 3.548286 1.089608 2.745075 36 H 2.173335 4.243958 2.709040 1.091597 3.443628 37 H 2.164290 4.701711 4.017146 1.092084 2.717123 38 H 3.225623 2.420313 2.734867 3.778452 3.760833 39 H 3.764697 3.876368 2.128195 3.649037 4.958608 40 H 5.137196 5.075627 3.422139 5.619747 6.451415 41 H 5.626340 5.709204 3.420811 5.397538 7.033211 42 H 5.096085 2.872842 3.941534 6.406561 5.613166 43 H 4.950037 5.467479 7.200230 5.791713 3.496165 44 H 6.496048 4.465614 5.023396 7.292469 6.999137 45 H 6.352842 6.887138 8.609805 6.898005 4.855226 46 H 4.568579 5.174277 6.202519 4.638904 3.713051 47 H 8.297403 8.728767 10.425958 8.646591 6.869733 48 H 7.043973 7.472133 8.564487 6.993499 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633055 6.826977 0.000000 19 C 1.381734 2.781346 7.990097 0.000000 20 C 2.750478 1.389601 8.157709 2.421299 0.000000 21 C 3.758094 4.310724 6.812278 4.515556 4.990902 22 C 6.652823 7.302866 1.365150 8.000020 8.562576 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907543 7.806807 1.474515 9.258146 9.173350 25 C 4.882519 4.336148 7.258626 5.549847 5.060490 26 C 9.118965 9.163339 2.508882 10.482206 10.525473 27 C 8.100483 7.582970 2.482649 9.404675 8.955334 28 C 10.311673 10.155812 3.777638 11.668597 11.532148 29 C 9.419428 8.749939 3.760813 10.707159 10.112915 30 C 10.450091 9.974539 4.269020 11.774553 11.348917 31 C 11.799217 11.195625 5.702844 13.109795 12.561112 32 H 2.730336 3.847393 4.308751 3.954214 4.807948 33 H 4.129571 4.489627 3.619937 5.458294 5.741314 34 H 2.886436 4.124120 4.769255 4.158716 5.113074 35 H 4.558243 3.852415 4.094879 5.580398 5.004155 36 H 3.371902 3.011341 5.346892 4.154571 3.853851 37 H 4.539831 4.635413 4.297729 5.500932 5.579137 38 H 4.019238 2.902831 4.940681 5.075031 4.221750 39 H 3.346577 1.082517 6.628941 3.863807 2.145902 40 H 2.150235 3.863638 8.634767 1.082349 3.406734 41 H 3.833451 2.163846 8.932698 3.394930 1.083091 42 H 3.696391 4.807736 7.076357 4.381832 5.368649 43 H 7.572329 8.342223 2.208862 8.907798 9.588274 44 H 5.767006 4.884366 7.970776 6.329749 5.514293 45 H 9.243723 9.554887 2.738303 10.607386 10.889566 46 H 7.335666 6.621391 2.669118 8.596809 7.983883 47 H 11.243924 11.186321 4.651800 12.608704 12.560763 48 H 9.755744 8.829154 4.627757 10.990568 10.160953 21 22 23 24 25 21 C 0.000000 22 C 6.877788 0.000000 23 C 5.057574 8.841447 0.000000 24 C 7.794921 2.536577 9.798865 0.000000 25 C 2.090439 7.684995 5.602180 7.940320 0.000000 26 C 8.856973 3.024694 11.097466 1.399334 9.079417 27 C 7.922840 3.767706 9.755934 1.398602 7.708905 28 C 9.882673 4.405924 12.201027 2.419729 9.891817 29 C 9.052098 4.948740 10.989674 2.419707 8.645819 30 C 9.974006 5.208875 12.155771 2.794668 9.697383 31 C 11.198642 6.619078 13.430802 4.228509 10.770573 32 H 4.946481 4.216074 4.823762 5.691126 6.037481 33 H 3.196435 3.838676 6.118601 4.634733 3.873736 34 H 2.646111 4.602975 5.098842 6.028102 4.138328 35 H 6.405440 4.860636 5.737957 4.898931 6.527631 36 H 6.158874 5.777564 4.330564 6.398325 6.582419 37 H 7.007863 4.626080 5.936663 5.362738 7.594300 38 H 3.697736 5.684358 5.121582 5.621478 3.161267 39 H 4.699168 7.294521 3.367809 7.439056 4.285028 40 H 5.021399 8.493831 2.159851 9.967287 6.293857 41 H 5.777370 9.439229 2.140006 9.853116 5.529357 42 H 1.080589 6.935164 5.160618 8.175275 3.149344 43 H 7.616463 1.079278 9.812366 2.940954 8.493889 44 H 3.134861 8.510272 6.188789 8.512294 1.080665 45 H 9.031838 2.728237 11.339626 2.159880 9.482202 46 H 7.297694 4.030394 8.850717 2.142379 6.971194 47 H 10.747608 5.066260 13.191201 3.402144 10.818971 48 H 9.357811 5.889135 11.141973 3.402306 8.718965 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140783 8.073324 7.518209 8.387593 33 H 5.729825 4.912607 6.821057 6.148356 7.004256 34 H 7.064823 6.465853 8.276905 7.770542 8.591710 35 H 6.222870 4.700765 7.165010 5.885074 7.023193 36 H 7.680232 6.374574 8.740144 7.612983 8.713972 37 H 6.504166 5.571673 7.605270 6.821205 7.746628 38 H 6.953983 5.251495 7.800873 6.323448 7.529344 39 H 8.825435 7.036151 9.710173 8.110581 9.395177 40 H 11.131882 10.222914 12.367272 11.552758 12.563523 41 H 11.230168 9.506860 12.165148 10.587600 11.875886 42 H 9.166763 8.467215 10.273011 9.652178 10.496960 43 H 2.914286 4.308198 4.247704 5.307130 5.285074 44 H 9.651545 8.130430 10.352774 8.945554 10.031711 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323006 3.266364 0.000000 34 H 9.955390 2.609243 1.777474 0.000000 35 H 8.269977 3.056907 4.252492 4.737690 0.000000 36 H 9.998126 2.499119 4.718425 4.534229 1.773728 37 H 9.061824 2.475840 4.855538 4.874940 1.772307 38 H 8.696759 4.038326 2.602122 3.469907 3.476139 39 H 10.547035 4.309727 4.531630 4.586278 3.548050 40 H 13.925682 4.478113 6.132917 4.635863 6.449558 41 H 13.025610 5.787431 6.596934 6.114250 5.568014 42 H 11.768150 4.909020 3.577170 2.545420 6.839470 43 H 6.624426 5.149968 4.681325 5.387640 5.914987 44 H 11.007197 6.968970 4.770273 5.190431 7.125858 45 H 4.580118 6.836560 5.939373 7.089098 6.680805 46 H 4.595369 5.573773 4.417141 5.955137 3.853207 47 H 2.673004 8.950172 7.712391 9.118730 8.180606 48 H 2.673250 8.046659 6.631812 8.289477 6.106308 36 37 38 39 40 36 H 0.000000 37 H 1.769981 0.000000 38 H 3.979963 4.813309 0.000000 39 H 3.160101 4.704807 2.417811 0.000000 40 H 4.958602 6.145966 6.051968 4.946065 0.000000 41 H 4.520980 6.285805 4.772437 2.497970 4.292602 42 H 6.427936 7.183850 4.527290 5.369733 4.667939 43 H 6.811895 5.585113 6.679999 8.355058 9.333321 44 H 7.265418 8.341871 3.684971 4.668815 7.108452 45 H 7.984115 6.705857 7.484087 9.328880 11.167658 46 H 5.550988 4.970087 4.332525 6.017790 9.468318 47 H 9.722233 8.513548 8.833316 10.767392 13.269050 48 H 7.862500 7.240365 6.401295 8.083108 11.894693 41 42 43 44 45 41 H 0.000000 42 H 6.243848 0.000000 43 H 10.483845 7.600750 0.000000 44 H 5.794011 4.164927 9.321561 0.000000 45 H 11.664745 9.218048 2.254603 10.136901 0.000000 46 H 8.489376 7.909374 4.778120 7.366548 4.288357 47 H 13.215248 11.089506 4.697717 11.287671 2.452659 48 H 10.532403 10.049521 6.327489 8.897928 4.950724 46 47 48 46 H 0.000000 47 H 4.949733 0.000000 48 H 2.478095 4.296955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2747186 0.0627368 0.0596137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4855092978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127888.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3428 3155. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1477 494. Error on total polarization charges = 0.00969 SCF Done: E(RCAM-B3LYP) = -1794.77503097 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002690 -0.000001926 2 9 0.000000370 -0.000002007 -0.000000413 3 9 -0.000000191 0.000001175 0.000000332 4 8 -0.000000269 0.000001292 0.000000541 5 7 0.000000141 -0.000000838 0.000002620 6 7 0.000000035 -0.000000257 -0.000001264 7 7 -0.000000164 0.000000449 0.000003502 8 7 -0.000000123 -0.000000928 0.000004723 9 7 -0.000000297 0.000002074 -0.000000611 10 6 0.000000023 0.000000094 0.000000179 11 6 0.000000164 -0.000000354 -0.000001373 12 6 0.000000167 -0.000001111 0.000001262 13 6 -0.000000023 0.000000402 0.000000136 14 6 -0.000000076 0.000000935 -0.000002452 15 6 0.000000268 -0.000000929 -0.000001519 16 6 0.000000142 -0.000000725 0.000000141 17 6 -0.000000410 0.000001734 0.000000427 18 6 0.000000253 -0.000001042 -0.000001559 19 6 0.000000031 -0.000000455 -0.000000061 20 6 -0.000000386 0.000002007 0.000000592 21 6 0.000000141 -0.000001652 0.000003555 22 6 0.000000546 -0.000002444 -0.000001783 23 6 -0.000000207 0.000000934 0.000000213 24 6 0.000000121 -0.000000390 -0.000001285 25 6 -0.000000165 0.000000223 0.000004590 26 6 0.000000291 -0.000001185 -0.000001598 27 6 -0.000000155 0.000001071 -0.000000817 28 6 0.000000168 -0.000000543 -0.000001485 29 6 -0.000000236 0.000001686 -0.000000557 30 6 -0.000000060 0.000000915 -0.000000970 31 6 -0.000000460 0.000001497 -0.000000608 32 1 0.000000274 -0.000001161 -0.000001753 33 1 0.000000173 -0.000001258 0.000001260 34 1 0.000000363 -0.000002158 0.000000895 35 1 -0.000000254 0.000001785 -0.000002142 36 1 -0.000000169 0.000001362 -0.000002426 37 1 0.000000016 0.000000616 -0.000003553 38 1 -0.000000318 0.000001385 0.000001600 39 1 -0.000000496 0.000002567 0.000000726 40 1 0.000000253 -0.000001306 -0.000000231 41 1 -0.000000597 0.000003070 0.000000803 42 1 0.000000336 -0.000002623 0.000003249 43 1 0.000000708 -0.000003300 -0.000001970 44 1 -0.000000412 0.000001106 0.000005432 45 1 0.000000495 -0.000002264 -0.000001989 46 1 -0.000000280 0.000001624 -0.000000564 47 1 0.000000263 -0.000001145 -0.000001647 48 1 -0.000000520 0.000002762 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005432 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000077 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -1.27D-11 DEPred=-1.05D-12 R= 1.21D+01 Trust test= 1.21D+01 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00172 0.00271 0.00295 0.00384 0.00548 Eigenvalues --- 0.00677 0.01005 0.01270 0.01532 0.01601 Eigenvalues --- 0.01828 0.01842 0.02044 0.02117 0.02126 Eigenvalues --- 0.02174 0.02187 0.02200 0.02216 0.02223 Eigenvalues --- 0.02230 0.02236 0.02247 0.02266 0.02278 Eigenvalues --- 0.02298 0.02310 0.02313 0.02332 0.02510 Eigenvalues --- 0.02534 0.02714 0.02944 0.02990 0.03910 Eigenvalues --- 0.04930 0.05056 0.05400 0.05586 0.05670 Eigenvalues --- 0.05707 0.05893 0.06362 0.06692 0.07254 Eigenvalues --- 0.07497 0.08185 0.08482 0.09362 0.12461 Eigenvalues --- 0.14349 0.14847 0.15296 0.15987 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16021 Eigenvalues --- 0.16052 0.16095 0.16175 0.16655 0.17008 Eigenvalues --- 0.17799 0.19265 0.20735 0.21884 0.22062 Eigenvalues --- 0.22634 0.22861 0.23129 0.23845 0.24124 Eigenvalues --- 0.24168 0.24586 0.24861 0.24946 0.25043 Eigenvalues --- 0.25155 0.25878 0.26250 0.26798 0.27342 Eigenvalues --- 0.27819 0.28670 0.29628 0.29932 0.31574 Eigenvalues --- 0.32429 0.32578 0.34172 0.34570 0.34669 Eigenvalues --- 0.34767 0.34812 0.34960 0.34998 0.35135 Eigenvalues --- 0.35514 0.35538 0.35608 0.35631 0.35664 Eigenvalues --- 0.35702 0.35748 0.35837 0.36028 0.36222 Eigenvalues --- 0.36402 0.40725 0.42277 0.42723 0.42938 Eigenvalues --- 0.43133 0.43290 0.44999 0.45772 0.46462 Eigenvalues --- 0.46834 0.47113 0.47615 0.48079 0.48209 Eigenvalues --- 0.48405 0.49551 0.49759 0.50655 0.52438 Eigenvalues --- 0.52985 0.53761 0.55463 0.56427 0.61625 Eigenvalues --- 0.63335 0.67064 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.36963905D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72058869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30142 -0.00000 0.00000 -0.00000 -0.00000 3.30142 R2 3.24360 0.00000 0.00000 0.00000 0.00000 3.24360 R3 2.55996 -0.00000 0.00000 -0.00000 -0.00000 2.55996 R4 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R5 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 R6 1.84483 -0.00000 0.00000 -0.00000 -0.00000 1.84483 R7 2.55762 -0.00000 0.00000 0.00000 0.00000 2.55762 R8 2.74460 -0.00000 0.00000 -0.00000 -0.00000 2.74460 R9 2.53261 0.00000 0.00000 0.00000 0.00000 2.53261 R10 2.44601 -0.00000 0.00000 0.00000 0.00000 2.44601 R11 2.60851 -0.00000 0.00000 -0.00000 -0.00000 2.60851 R12 2.49383 -0.00000 0.00000 0.00000 0.00000 2.49383 R13 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R14 2.55797 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.18722 0.00000 0.00000 0.00000 0.00000 2.18722 R16 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R17 2.92119 -0.00000 0.00000 0.00000 0.00000 2.92119 R18 2.90052 0.00000 0.00000 0.00000 0.00000 2.90053 R19 2.89451 -0.00000 0.00000 0.00000 0.00000 2.89451 R20 2.84986 -0.00000 0.00000 0.00000 0.00000 2.84986 R21 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R22 2.06153 -0.00000 0.00000 -0.00000 -0.00000 2.06153 R23 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R24 2.63006 0.00000 0.00000 0.00000 0.00000 2.63006 R25 2.63391 0.00000 0.00000 -0.00000 -0.00000 2.63391 R26 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R27 2.06282 0.00000 0.00000 -0.00000 -0.00000 2.06282 R28 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R29 2.61110 0.00000 0.00000 -0.00000 -0.00000 2.61110 R30 2.62597 -0.00000 0.00000 0.00000 0.00000 2.62597 R31 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 R32 2.57976 0.00000 0.00000 0.00000 0.00000 2.57976 R33 2.78643 0.00000 0.00000 0.00000 0.00000 2.78643 R34 2.61533 0.00000 0.00000 0.00000 0.00000 2.61533 R35 2.04534 0.00000 0.00000 0.00000 0.00000 2.04534 R36 2.61335 -0.00000 0.00000 -0.00000 -0.00000 2.61335 R37 2.04674 -0.00000 0.00000 0.00000 0.00000 2.04674 R38 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R39 2.03954 0.00000 0.00000 0.00000 0.00000 2.03954 R40 2.64436 0.00000 0.00000 -0.00000 -0.00000 2.64436 R41 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R42 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R43 2.61415 0.00000 0.00000 -0.00000 -0.00000 2.61415 R44 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04582 -0.00000 0.00000 0.00000 0.00000 2.04582 R47 2.64271 -0.00000 0.00000 0.00000 0.00000 2.64271 R48 2.04800 -0.00000 0.00000 0.00000 0.00000 2.04800 R49 2.64075 -0.00000 0.00000 0.00000 0.00000 2.64075 R50 2.04820 -0.00000 0.00000 0.00000 0.00000 2.04820 R51 2.70957 -0.00000 0.00000 -0.00000 -0.00000 2.70957 A1 1.56096 -0.00000 0.00000 0.00000 0.00000 1.56096 A2 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A3 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A4 1.90702 -0.00000 0.00000 -0.00000 -0.00000 1.90702 A5 2.27442 0.00000 0.00000 0.00000 0.00000 2.27442 A6 1.95759 0.00000 0.00000 -0.00000 -0.00000 1.95759 A7 1.79603 0.00000 0.00000 0.00000 0.00000 1.79603 A8 1.79402 -0.00000 0.00000 0.00000 0.00000 1.79402 A9 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A10 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A11 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A12 1.92200 0.00000 0.00000 0.00000 0.00000 1.92200 A13 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A14 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A15 1.94307 -0.00000 0.00000 -0.00000 -0.00000 1.94307 A16 1.97250 0.00000 0.00000 0.00000 0.00000 1.97250 A17 1.85479 -0.00000 0.00000 -0.00000 -0.00000 1.85479 A18 1.91768 -0.00000 0.00000 -0.00000 -0.00000 1.91768 A19 1.90045 0.00000 0.00000 0.00000 0.00000 1.90046 A20 1.87173 -0.00000 0.00000 0.00000 0.00000 1.87173 A21 1.94785 -0.00000 0.00000 -0.00000 -0.00000 1.94785 A22 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A23 1.87553 0.00000 0.00000 0.00000 0.00000 1.87554 A24 1.89761 0.00000 0.00000 -0.00000 -0.00000 1.89761 A25 1.94246 -0.00000 0.00000 0.00000 0.00000 1.94246 A26 1.90748 -0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14074 -0.00000 0.00000 0.00000 0.00000 2.14074 A28 2.11189 0.00000 0.00000 -0.00000 -0.00000 2.11189 A29 2.03054 -0.00000 0.00000 0.00000 0.00000 2.03054 A30 1.92384 0.00000 0.00000 -0.00000 -0.00000 1.92384 A31 1.93324 -0.00000 0.00000 -0.00000 -0.00000 1.93324 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89921 0.00000 0.00000 0.00000 0.00000 1.89922 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A36 1.98286 0.00000 0.00000 0.00000 0.00000 1.98286 A37 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A38 2.18972 -0.00000 0.00000 -0.00000 -0.00000 2.18972 A39 2.07788 0.00000 0.00000 0.00000 0.00000 2.07789 A40 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 A41 2.16126 -0.00000 0.00000 -0.00000 -0.00000 2.16126 A42 2.13087 -0.00000 0.00000 0.00000 0.00000 2.13087 A43 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99997 A46 2.07484 -0.00000 0.00000 0.00000 0.00000 2.07484 A47 2.20837 0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A49 2.11276 -0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12558 0.00000 0.00000 -0.00000 -0.00000 2.12558 A51 2.06758 0.00000 0.00000 -0.00000 -0.00000 2.06758 A52 2.12267 -0.00000 0.00000 0.00000 0.00000 2.12267 A53 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A54 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A55 2.14383 0.00000 0.00000 0.00000 0.00000 2.14383 A56 2.21121 0.00000 0.00000 -0.00000 -0.00000 2.21121 A57 1.92338 -0.00000 0.00000 -0.00000 -0.00000 1.92338 A58 2.11000 0.00000 0.00000 0.00000 0.00000 2.11000 A59 2.24979 0.00000 0.00000 -0.00000 -0.00000 2.24979 A60 2.06847 -0.00000 0.00000 -0.00000 -0.00000 2.06847 A61 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 A62 2.13127 0.00000 0.00000 0.00000 0.00000 2.13127 A63 2.12227 0.00000 0.00000 -0.00000 -0.00000 2.12227 A64 2.08630 -0.00000 0.00000 0.00000 0.00000 2.08630 A65 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07462 A66 1.99955 -0.00000 0.00000 -0.00000 -0.00000 1.99955 A67 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A68 2.15804 -0.00000 0.00000 0.00000 0.00000 2.15804 A69 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A70 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 A72 2.10835 0.00000 0.00000 -0.00000 -0.00000 2.10834 A73 2.07450 -0.00000 0.00000 0.00000 0.00000 2.07450 A74 2.10033 0.00000 0.00000 0.00000 0.00000 2.10034 A75 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09934 -0.00000 0.00000 0.00000 0.00000 2.09935 A77 2.09339 0.00000 0.00000 0.00000 0.00000 2.09339 A78 2.09070 0.00000 0.00000 -0.00000 -0.00000 2.09070 A79 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A80 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A81 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A82 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A83 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00651 D2 3.12155 -0.00000 0.00000 -0.00001 -0.00001 3.12154 D3 -0.00447 0.00000 0.00000 -0.00000 -0.00000 -0.00447 D4 3.13165 0.00000 0.00000 -0.00001 -0.00001 3.13164 D5 -2.81277 -0.00000 0.00000 0.00000 0.00000 -2.81276 D6 -0.73142 0.00000 0.00000 0.00000 0.00000 -0.73142 D7 1.38944 0.00000 0.00000 0.00000 0.00000 1.38945 D8 3.11486 -0.00000 0.00000 -0.00001 -0.00001 3.11485 D9 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98062 -0.00000 0.00000 -0.00002 -0.00002 -0.98064 D11 1.10874 -0.00000 0.00000 -0.00002 -0.00002 1.10873 D12 -3.11478 -0.00000 0.00000 -0.00002 -0.00002 -3.11480 D13 2.12784 -0.00000 0.00000 -0.00003 -0.00003 2.12780 D14 -2.06599 -0.00000 0.00000 -0.00004 -0.00004 -2.06602 D15 -0.00632 -0.00000 0.00000 -0.00003 -0.00003 -0.00636 D16 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D17 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D18 -3.11583 0.00000 0.00000 0.00001 0.00001 -3.11582 D19 0.03123 0.00000 0.00000 0.00002 0.00002 0.03124 D20 -0.00661 0.00000 0.00000 0.00001 0.00001 -0.00660 D21 -3.12022 0.00000 0.00000 0.00001 0.00001 -3.12021 D22 0.00308 -0.00000 0.00000 -0.00001 -0.00001 0.00308 D23 -3.13378 -0.00000 0.00000 -0.00000 -0.00000 -3.13378 D24 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D25 -3.14038 0.00000 0.00000 -0.00000 -0.00000 -3.14038 D26 0.00675 -0.00000 0.00000 0.00000 0.00000 0.00675 D27 -3.14058 0.00000 0.00000 -0.00000 -0.00000 -3.14058 D28 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D29 3.13782 0.00000 0.00000 -0.00000 -0.00000 3.13782 D30 -0.91078 0.00000 0.00000 -0.00001 -0.00001 -0.91079 D31 1.25731 -0.00000 0.00000 -0.00001 -0.00001 1.25730 D32 -2.97767 0.00000 0.00000 -0.00001 -0.00001 -2.97768 D33 -2.98016 -0.00000 0.00000 -0.00001 -0.00001 -2.98017 D34 -0.81207 -0.00000 0.00000 -0.00001 -0.00001 -0.81208 D35 1.23613 -0.00000 0.00000 -0.00001 -0.00001 1.23612 D36 1.18264 -0.00000 0.00000 -0.00001 -0.00001 1.18262 D37 -2.93246 -0.00000 0.00000 -0.00002 -0.00002 -2.93248 D38 -0.88426 0.00000 0.00000 -0.00001 -0.00001 -0.88427 D39 1.16944 0.00000 0.00000 0.00000 0.00000 1.16944 D40 -0.91659 -0.00000 0.00000 0.00000 0.00000 -0.91659 D41 -3.01852 -0.00000 0.00000 0.00000 0.00000 -3.01852 D42 -3.06352 0.00000 0.00000 0.00000 0.00000 -3.06351 D43 1.13364 0.00000 0.00000 0.00000 0.00000 1.13364 D44 -0.96829 0.00000 0.00000 0.00000 0.00000 -0.96829 D45 -0.95310 -0.00000 0.00000 0.00000 0.00000 -0.95309 D46 -3.03913 -0.00000 0.00000 0.00000 0.00000 -3.03912 D47 1.14213 -0.00000 0.00000 0.00000 0.00000 1.14213 D48 -3.09324 -0.00000 0.00000 0.00000 0.00000 -3.09323 D49 0.05333 -0.00000 0.00000 0.00000 0.00000 0.05334 D50 1.13171 0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00490 0.00000 0.00000 0.00000 0.00000 -2.00490 D52 -0.98601 -0.00000 0.00000 0.00000 0.00000 -0.98600 D53 2.16056 -0.00000 0.00000 0.00000 0.00000 2.16057 D54 1.12515 0.00000 0.00000 0.00000 0.00000 1.12515 D55 -0.97777 0.00000 0.00000 0.00000 0.00000 -0.97776 D56 -3.06705 0.00000 0.00000 0.00000 0.00000 -3.06704 D57 -1.07359 -0.00000 0.00000 0.00000 0.00000 -1.07358 D58 3.10669 -0.00000 0.00000 0.00000 0.00000 3.10669 D59 1.01741 -0.00000 0.00000 0.00000 0.00000 1.01741 D60 -3.11878 -0.00000 0.00000 0.00000 0.00000 -3.11878 D61 1.06149 -0.00000 0.00000 0.00000 0.00000 1.06149 D62 -1.02779 -0.00000 0.00000 0.00000 0.00000 -1.02779 D63 1.94484 0.00000 0.00000 0.00001 0.00001 1.94485 D64 -1.22664 0.00000 0.00000 0.00000 0.00000 -1.22663 D65 -2.15643 0.00000 0.00000 0.00000 0.00000 -2.15642 D66 0.95528 -0.00000 0.00000 0.00000 0.00000 0.95528 D67 -0.09338 0.00000 0.00000 0.00001 0.00001 -0.09337 D68 3.01833 -0.00000 0.00000 0.00000 0.00000 3.01833 D69 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D70 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D71 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D72 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00405 D73 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D74 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D75 0.00346 -0.00000 0.00000 -0.00000 -0.00000 0.00346 D76 -3.12983 0.00000 0.00000 -0.00000 -0.00000 -3.12984 D77 -3.13914 0.00000 0.00000 -0.00000 -0.00000 -3.13914 D78 0.00262 -0.00000 0.00000 -0.00000 -0.00000 0.00262 D79 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D80 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D81 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14095 D83 3.13258 -0.00000 0.00000 -0.00000 -0.00000 3.13258 D84 -0.00782 -0.00000 0.00000 0.00000 0.00000 -0.00782 D85 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00188 D86 -3.13369 -0.00000 0.00000 0.00001 0.00001 -3.13368 D87 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D88 0.00275 0.00000 0.00000 0.00001 0.00001 0.00276 D89 -3.03096 0.00000 0.00000 0.00012 0.00012 -3.03085 D90 0.11135 0.00000 0.00000 0.00011 0.00011 0.11146 D91 0.11598 0.00000 0.00000 0.00012 0.00012 0.11610 D92 -3.02490 0.00000 0.00000 0.00012 0.00012 -3.02478 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D95 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D96 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D97 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D100 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D101 -3.13575 -0.00000 0.00000 0.00000 0.00000 -3.13575 D102 0.01326 -0.00000 0.00000 0.00001 0.00001 0.01327 D103 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00514 D104 -3.12904 0.00000 0.00000 0.00001 0.00001 -3.12903 D105 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D106 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D107 -0.00407 -0.00000 0.00000 -0.00000 -0.00000 -0.00407 D108 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13928 D109 -0.00278 0.00000 0.00000 -0.00000 -0.00000 -0.00279 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13150 -0.00000 0.00000 -0.00001 -0.00001 3.13149 D112 -0.00646 -0.00000 0.00000 -0.00001 -0.00001 -0.00647 D113 0.00066 0.00000 0.00000 0.00000 0.00000 0.00067 D114 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D119 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D120 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D121 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000441 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-7.202421D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.747 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7164 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3547 -DE/DX = 0.0 ! ! R4 R(3,23) 1.342 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4085 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9762 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3534 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4524 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3402 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2944 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3804 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3197 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3213 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3536 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1574 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5596 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5458 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5349 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5317 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5081 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0926 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0909 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0885 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3918 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3938 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0896 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0916 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0921 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3817 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3896 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0825 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3651 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4745 -DE/DX = 0.0 ! ! R34 R(19,23) 1.384 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0823 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3829 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0831 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0806 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0793 -DE/DX = 0.0 ! ! R40 R(24,26) 1.3993 -DE/DX = 0.0 ! ! R41 R(24,27) 1.3986 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0807 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3833 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0838 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3843 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0826 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3985 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0838 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3974 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0839 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4338 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4363 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.6486 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.3992 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2643 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3146 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.1619 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.905 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.7897 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.28 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.059 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5327 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1223 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4196 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.3756 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.3295 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.0157 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2716 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.8748 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.8881 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.2422 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.6037 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4019 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.4603 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.725 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.295 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2908 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.6556 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.0025 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3413 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.2278 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7666 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0206 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.817 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6532 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2992 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.6094 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9094 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.4616 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.054 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1149 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.831 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.0901 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9566 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9516 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5896 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8794 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.5304 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1611 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0524 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7865 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4635 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6199 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9166 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4737 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8322 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6932 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.2013 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8942 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9035 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5145 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3729 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1125 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5973 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.536 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.8667 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.5657 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.7874 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6466 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8157 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3446 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8384 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7992 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8604 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3403 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7736 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2836 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9424 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7881 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3068 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9051 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9561 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9751 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0688 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.972 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9742 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3733 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.8511 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2563 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.4298 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -161.1594 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.9072 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 79.6096 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.4676 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.0018 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.1863 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.5253 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.4647 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.9141 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.3743 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.3642 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.2589 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.9454 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.5233 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.7901 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3782 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.7748 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1763 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5524 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.2572 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9305 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3866 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.9419 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4075 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.7841 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.1843 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.0379 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.6088 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.7512 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.529 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.8244 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.7593 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.0185 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.6651 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 67.004 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.5167 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -172.9485 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.5264 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.9529 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.4789 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -54.6082 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.1289 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.4393 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.2292 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.056 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.8426 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.8722 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.4939 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.7913 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.4663 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.0217 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.7287 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.5117 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.0003 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.2934 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.693 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.819 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.8879 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 111.4316 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -70.2809 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -123.554 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 54.7335 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -5.3499 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.9377 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0081 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.9595 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.7191 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2323 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9302 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4057 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1981 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3263 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8595 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1501 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.0928 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8976 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0315 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9635 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4837 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4483 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1076 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.5464 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.812 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.1581 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -173.6547 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 6.3861 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 6.6523 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -173.307 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9944 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0916 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.004 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.918 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9659 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1209 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.101 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8123 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.665 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.7605 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2945 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.28 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.7272 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.172 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.2332 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8677 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1596 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9515 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.4211 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.3707 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0382 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8938 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9358 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0038 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0404 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9601 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7522 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1675 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1007 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9796 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9671 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0474 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747301 -1.743852 2.565060 2 9 0 -3.543912 -1.092377 1.743315 3 9 0 -7.012270 -1.094039 -1.394636 4 8 0 -0.864938 0.257815 -1.278716 5 7 0 -2.114326 2.041050 0.697258 6 7 0 1.541051 -1.028294 0.241959 7 7 0 -1.823935 2.732768 -0.429236 8 7 0 -3.466188 3.759441 0.714471 9 7 0 8.629798 0.991834 -1.645791 10 6 0 -1.554004 -0.222511 -0.148062 11 6 0 -0.891258 -1.574436 0.258626 12 6 0 -1.417097 0.803478 1.000062 13 6 0 -3.033844 -0.459030 -0.479763 14 6 0 -0.807072 -2.534105 -0.932207 15 6 0 0.474435 -1.400011 0.874066 16 6 0 -3.958614 -0.880201 0.471251 17 6 0 -3.520155 -0.263903 -1.771320 18 6 0 2.646796 -0.984823 1.067095 19 6 0 -5.295201 -1.101233 0.199460 20 6 0 -4.854839 -0.472612 -2.096973 21 6 0 -3.095954 2.667843 1.360334 22 6 0 2.403125 -1.339589 2.362625 23 6 0 -5.719293 -0.887637 -1.100500 24 6 0 3.942751 -0.568977 0.499848 25 6 0 -2.662283 3.750475 -0.374535 26 6 0 5.123736 -0.629133 1.248039 27 6 0 4.000756 -0.101203 -0.816932 28 6 0 6.329850 -0.228339 0.701866 29 6 0 5.202464 0.301233 -1.373875 30 6 0 6.374297 0.240254 -0.615004 31 6 0 7.622237 0.655983 -1.185721 32 1 0 -1.536913 -2.014347 1.022446 33 1 0 -0.359591 1.030077 1.142989 34 1 0 -1.830288 0.414703 1.928978 35 1 0 -0.148694 -2.126452 -1.698759 36 1 0 -1.794597 -2.698533 -1.367341 37 1 0 -0.410377 -3.498516 -0.607872 38 1 0 -1.055016 1.212098 -1.357870 39 1 0 -2.820817 0.053016 -2.534427 40 1 0 -5.976133 -1.427342 0.975001 41 1 0 -5.224475 -0.319193 -3.103411 42 1 0 -3.498427 2.302320 2.294187 43 1 0 3.089270 -1.380435 3.194717 44 1 0 -2.688779 4.508208 -1.144584 45 1 0 5.108276 -0.998637 2.266773 46 1 0 3.087366 -0.056743 -1.396390 47 1 0 7.239433 -0.279315 1.288876 48 1 0 5.237950 0.664046 -2.394594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417487 0.000000 3 F 8.735696 4.677205 0.000000 4 O 4.623915 4.258238 6.295287 0.000000 5 N 5.099321 3.599490 6.180183 2.940301 0.000000 6 N 2.557119 5.302360 8.708735 3.123349 4.794783 7 N 5.968014 4.723350 6.518840 2.786877 1.353436 8 N 7.173869 4.960312 6.370188 4.795902 2.186479 9 N 9.346069 12.807388 15.782529 9.530138 11.046579 10 C 3.869304 2.879880 5.666231 1.408511 2.480370 11 C 2.834292 3.077866 6.358526 2.391915 3.841879 12 C 3.690898 2.944492 6.375038 2.407375 1.452379 13 C 5.021829 2.367145 4.131357 2.419988 2.912266 14 C 3.907870 4.089901 6.386871 2.813936 5.029524 15 C 1.747038 4.122783 7.828881 3.029319 4.309738 16 C 5.222601 1.354674 3.584980 3.732063 3.462108 17 C 6.261439 3.611038 3.609139 2.750460 3.658285 18 C 2.535371 6.228460 9.968430 4.402187 5.653403 19 C 6.520801 2.334647 2.342973 4.864077 4.498857 20 C 7.398282 4.104931 2.352436 4.137920 4.651520 21 C 5.973694 3.806126 6.089265 4.213105 1.340199 22 C 1.716439 5.984305 10.140363 5.146969 5.882987 23 C 7.482398 3.586292 1.341979 4.990851 4.980456 24 C 3.982000 7.607252 11.130015 5.192373 6.598438 25 C 7.103105 5.358711 6.590319 4.030715 2.090724 26 C 4.704289 8.694137 12.429100 6.560136 7.734519 27 C 4.972035 8.028655 11.072769 4.900725 6.654039 28 C 6.077263 9.966060 13.533548 7.478236 8.743812 29 C 6.288566 9.389256 12.294183 6.068303 7.800767 30 C 6.761107 10.281461 13.475472 7.269617 8.776195 31 C 8.190990 11.675569 14.740252 8.497018 10.013225 32 H 2.769559 2.323300 6.055476 3.302971 4.109185 33 H 3.307896 3.873642 7.430313 2.591605 2.073604 34 H 3.421684 2.289600 6.338427 3.353478 2.059810 35 H 4.373710 4.944158 6.947449 2.524712 5.193523 36 H 4.778749 3.913569 5.458870 3.100341 5.179618 37 H 3.806122 4.597459 7.070043 3.842744 5.940842 38 H 5.232147 4.595928 6.388152 0.976243 2.456185 39 H 6.478037 4.487078 4.492565 2.333285 3.859429 40 H 6.916142 2.572587 2.607652 5.834664 5.198119 41 H 8.356035 5.187761 2.591623 4.761094 5.448749 42 H 5.871209 3.439404 6.122888 4.886809 2.129362 43 H 2.452216 6.796223 11.098887 6.191221 6.709790 44 H 8.040918 6.359070 7.080980 4.627119 3.131971 45 H 4.434233 8.668515 12.661858 7.058927 7.991812 46 H 4.900544 7.409733 10.152765 3.966547 5.986793 47 H 6.776525 10.823499 14.525015 8.518325 9.655409 48 H 7.110701 9.865516 12.416065 6.217350 8.093926 6 7 8 9 10 6 N 0.000000 7 N 5.091092 0.000000 8 N 6.943926 2.249248 0.000000 9 N 7.608867 10.667304 12.631047 0.000000 10 C 3.221920 2.980872 4.500705 10.364731 0.000000 11 C 2.492925 4.460386 5.940396 10.043059 1.559592 12 C 3.561003 2.435276 3.608054 10.391155 1.545828 13 C 4.666326 3.413797 4.405521 11.811230 1.534891 14 C 3.026518 5.387666 7.027885 10.099304 2.552696 15 C 1.294373 4.905197 6.494144 8.864567 2.558479 16 C 5.506434 4.292002 4.672036 12.901724 2.568706 17 C 5.500309 3.695726 4.729626 12.215318 2.549987 18 C 1.380366 6.003909 7.746028 6.860265 4.438969 19 C 6.836773 5.210040 5.218877 14.201812 3.858688 20 C 6.832774 4.716163 5.267147 13.571426 3.841395 21 C 6.034401 2.196545 1.321286 12.220436 3.606524 22 C 2.310259 6.499739 7.947663 7.763658 4.817705 23 C 7.384753 5.360200 5.474115 14.481925 4.324253 24 C 2.458788 6.709648 8.583334 5.385936 5.545641 25 C 6.394115 1.319677 1.353617 11.693471 4.130882 26 C 3.742614 7.898466 9.660801 4.826412 6.834227 27 C 2.833884 6.489123 8.544297 4.828019 5.596201 28 C 4.876888 8.748242 10.576620 3.505720 7.929538 29 C 4.217168 7.494997 9.563781 3.506777 6.886711 30 C 5.069898 8.570772 10.535051 2.591270 7.955510 31 C 6.469612 9.701312 11.670276 1.157428 9.276416 32 H 3.324954 4.972410 6.095373 10.932457 2.140340 33 H 2.942989 2.741414 4.157402 9.412113 2.159262 34 H 4.036607 3.306757 3.916435 11.069121 2.190084 35 H 2.797781 5.294350 7.174481 9.316031 2.829231 36 H 4.062769 5.511799 6.988103 11.061842 2.770417 37 H 3.260718 6.392101 7.985268 10.147181 3.500217 38 H 3.783963 1.940627 4.073978 9.691596 1.941836 39 H 5.282371 3.550588 4.970857 11.523351 2.715781 40 H 7.563375 6.043107 5.768051 15.035098 4.718910 41 H 7.580677 5.294276 5.856881 13.992295 4.713363 42 H 6.379731 3.225871 2.149358 12.819307 4.014988 43 H 3.352576 7.361458 8.691603 7.730176 5.837376 44 H 7.104000 2.100444 2.149675 11.862810 4.965932 45 H 4.101932 8.321502 9.928261 5.627721 7.128799 46 H 2.453404 5.730413 7.871979 5.646261 4.809170 47 H 5.841966 9.704081 11.456518 3.487292 8.910250 48 H 4.845873 7.616590 9.747295 3.488952 7.208573 11 12 13 14 15 11 C 0.000000 12 C 2.545724 0.000000 13 C 2.525871 2.529363 0.000000 14 C 1.531710 3.904517 3.077199 0.000000 15 C 1.508080 2.906738 3.876379 2.488182 0.000000 16 C 3.152118 3.094144 1.391767 3.825874 4.481560 17 C 3.570613 3.639054 1.393805 3.635760 4.923978 18 C 3.676832 4.440466 5.910913 4.280968 2.220089 19 C 4.429688 4.394153 2.446938 4.845316 5.816619 20 C 4.740553 4.799803 2.435483 4.689441 6.171572 21 C 4.906259 2.534603 3.628657 6.128212 5.434295 22 C 3.915983 4.587310 6.197998 4.752699 2.437069 23 C 5.062494 5.077512 2.789383 5.183541 6.521020 24 C 4.943356 5.555341 7.045892 5.336040 3.586066 25 C 5.647309 3.482068 4.227181 6.576378 6.158368 26 C 6.168686 6.700475 8.340285 6.599763 4.727591 27 C 5.221019 5.785589 7.051759 5.389574 4.120839 28 C 7.358861 7.821045 9.440774 7.676093 5.973973 29 C 6.581538 7.050278 8.319507 6.659484 5.504701 30 C 7.539537 7.976934 9.435062 7.705176 6.302077 31 C 8.918548 9.301019 10.737489 9.016328 7.717572 32 H 1.092618 2.820460 2.629914 2.150229 2.108304 33 H 2.801474 1.090914 3.464446 4.148502 2.583263 34 H 2.761979 1.088466 2.830899 4.234244 3.117334 35 H 2.165059 4.180547 3.548286 1.089608 2.745075 36 H 2.173335 4.243958 2.709040 1.091597 3.443628 37 H 2.164290 4.701711 4.017146 1.092084 2.717123 38 H 3.225623 2.420313 2.734867 3.778452 3.760833 39 H 3.764697 3.876368 2.128195 3.649037 4.958608 40 H 5.137196 5.075627 3.422139 5.619747 6.451415 41 H 5.626340 5.709204 3.420811 5.397538 7.033211 42 H 5.096085 2.872842 3.941534 6.406561 5.613166 43 H 4.950037 5.467479 7.200230 5.791713 3.496165 44 H 6.496048 4.465614 5.023396 7.292469 6.999137 45 H 6.352842 6.887138 8.609805 6.898005 4.855226 46 H 4.568579 5.174277 6.202519 4.638904 3.713051 47 H 8.297403 8.728767 10.425958 8.646591 6.869733 48 H 7.043973 7.472133 8.564487 6.993499 6.134781 16 17 18 19 20 16 C 0.000000 17 C 2.366685 0.000000 18 C 6.633055 6.826977 0.000000 19 C 1.381734 2.781346 7.990097 0.000000 20 C 2.750478 1.389601 8.157709 2.421299 0.000000 21 C 3.758094 4.310724 6.812278 4.515556 4.990902 22 C 6.652823 7.302866 1.365150 8.000020 8.562576 23 C 2.360180 2.382279 8.642879 1.383971 1.382926 24 C 7.907543 7.806807 1.474515 9.258146 9.173350 25 C 4.882519 4.336148 7.258626 5.549847 5.060490 26 C 9.118965 9.163339 2.508882 10.482206 10.525473 27 C 8.100483 7.582970 2.482649 9.404675 8.955334 28 C 10.311673 10.155812 3.777638 11.668597 11.532148 29 C 9.419428 8.749939 3.760813 10.707159 10.112915 30 C 10.450091 9.974539 4.269020 11.774553 11.348917 31 C 11.799217 11.195625 5.702844 13.109795 12.561112 32 H 2.730336 3.847393 4.308751 3.954214 4.807948 33 H 4.129571 4.489627 3.619937 5.458294 5.741314 34 H 2.886436 4.124120 4.769255 4.158716 5.113074 35 H 4.558243 3.852415 4.094879 5.580398 5.004155 36 H 3.371902 3.011341 5.346892 4.154571 3.853851 37 H 4.539831 4.635413 4.297729 5.500932 5.579137 38 H 4.019238 2.902831 4.940681 5.075031 4.221750 39 H 3.346577 1.082517 6.628941 3.863807 2.145902 40 H 2.150235 3.863638 8.634767 1.082349 3.406734 41 H 3.833451 2.163846 8.932698 3.394930 1.083091 42 H 3.696391 4.807736 7.076357 4.381832 5.368649 43 H 7.572329 8.342223 2.208862 8.907798 9.588274 44 H 5.767006 4.884366 7.970776 6.329749 5.514293 45 H 9.243723 9.554887 2.738303 10.607386 10.889566 46 H 7.335666 6.621391 2.669118 8.596809 7.983883 47 H 11.243924 11.186321 4.651800 12.608704 12.560763 48 H 9.755744 8.829154 4.627757 10.990568 10.160953 21 22 23 24 25 21 C 0.000000 22 C 6.877788 0.000000 23 C 5.057574 8.841447 0.000000 24 C 7.794921 2.536577 9.798865 0.000000 25 C 2.090439 7.684995 5.602180 7.940320 0.000000 26 C 8.856973 3.024694 11.097466 1.399334 9.079417 27 C 7.922840 3.767706 9.755934 1.398602 7.708905 28 C 9.882673 4.405924 12.201027 2.419729 9.891817 29 C 9.052098 4.948740 10.989674 2.419707 8.645819 30 C 9.974006 5.208875 12.155771 2.794668 9.697383 31 C 11.198642 6.619078 13.430802 4.228509 10.770573 32 H 4.946481 4.216074 4.823762 5.691126 6.037481 33 H 3.196435 3.838676 6.118601 4.634733 3.873736 34 H 2.646111 4.602975 5.098842 6.028102 4.138328 35 H 6.405440 4.860636 5.737957 4.898931 6.527631 36 H 6.158874 5.777564 4.330564 6.398325 6.582419 37 H 7.007863 4.626080 5.936663 5.362738 7.594300 38 H 3.697736 5.684358 5.121582 5.621478 3.161267 39 H 4.699168 7.294521 3.367809 7.439056 4.285028 40 H 5.021399 8.493831 2.159851 9.967287 6.293857 41 H 5.777370 9.439229 2.140006 9.853116 5.529357 42 H 1.080589 6.935164 5.160618 8.175275 3.149344 43 H 7.616463 1.079278 9.812366 2.940954 8.493889 44 H 3.134861 8.510272 6.188789 8.512294 1.080665 45 H 9.031838 2.728237 11.339626 2.159880 9.482202 46 H 7.297694 4.030394 8.850717 2.142379 6.971194 47 H 10.747608 5.066260 13.191201 3.402144 10.818971 48 H 9.357811 5.889135 11.141973 3.402306 8.718965 26 27 28 29 30 26 C 0.000000 27 C 2.409129 0.000000 28 C 1.383348 2.783449 0.000000 29 C 2.783202 1.384284 2.420774 0.000000 30 C 2.406380 2.406463 1.398464 1.397425 0.000000 31 C 3.717152 3.718126 2.452606 2.452866 1.433842 32 H 6.806905 6.140783 8.073324 7.518209 8.387593 33 H 5.729825 4.912607 6.821057 6.148356 7.004256 34 H 7.064823 6.465853 8.276905 7.770542 8.591710 35 H 6.222870 4.700765 7.165010 5.885074 7.023193 36 H 7.680232 6.374574 8.740144 7.612983 8.713972 37 H 6.504166 5.571673 7.605270 6.821205 7.746628 38 H 6.953983 5.251495 7.800873 6.323448 7.529344 39 H 8.825435 7.036151 9.710173 8.110581 9.395177 40 H 11.131882 10.222914 12.367272 11.552758 12.563523 41 H 11.230168 9.506860 12.165148 10.587600 11.875886 42 H 9.166763 8.467215 10.273011 9.652178 10.496960 43 H 2.914286 4.308198 4.247704 5.307130 5.285074 44 H 9.651545 8.130430 10.352774 8.945554 10.031711 45 H 1.083786 3.397238 2.129445 3.866892 3.382647 46 H 3.386361 1.082603 3.865983 2.145296 3.391561 47 H 2.144811 3.867193 1.083753 3.402429 2.154802 48 H 3.867057 2.145989 3.402449 1.083863 2.153561 31 32 33 34 35 31 C 0.000000 32 H 9.792686 0.000000 33 H 8.323006 3.266364 0.000000 34 H 9.955390 2.609243 1.777474 0.000000 35 H 8.269977 3.056907 4.252492 4.737690 0.000000 36 H 9.998126 2.499119 4.718425 4.534229 1.773728 37 H 9.061824 2.475840 4.855538 4.874940 1.772307 38 H 8.696759 4.038326 2.602122 3.469907 3.476139 39 H 10.547035 4.309727 4.531630 4.586278 3.548050 40 H 13.925682 4.478113 6.132917 4.635863 6.449558 41 H 13.025610 5.787431 6.596934 6.114250 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0.58328 0.59487 Alpha virt. eigenvalues -- 0.59526 0.59833 0.60124 0.60494 0.61787 Alpha virt. eigenvalues -- 0.61903 0.62387 0.62597 0.63598 0.63880 Alpha virt. eigenvalues -- 0.63956 0.64044 0.64655 0.65059 0.65639 Alpha virt. eigenvalues -- 0.66048 0.66217 0.67030 0.67694 0.67868 Alpha virt. eigenvalues -- 0.68703 0.70283 0.70498 0.70682 0.70897 Alpha virt. eigenvalues -- 0.71248 0.71626 0.71889 0.72054 0.73179 Alpha virt. eigenvalues -- 0.73941 0.75257 0.76143 0.76767 0.77777 Alpha virt. eigenvalues -- 0.78224 0.79115 0.79740 0.79958 0.81146 Alpha virt. eigenvalues -- 0.82112 0.82881 0.83611 0.83804 0.84285 Alpha virt. eigenvalues -- 0.84496 0.85178 0.85297 0.85991 0.86284 Alpha virt. eigenvalues -- 0.87058 0.87582 0.87824 0.88224 0.88690 Alpha virt. eigenvalues -- 0.89069 0.89452 0.89809 0.90910 0.91587 Alpha virt. eigenvalues -- 0.92173 0.92418 0.93081 0.93406 0.93810 Alpha virt. eigenvalues -- 0.94485 0.94967 0.95655 0.95963 0.97127 Alpha virt. eigenvalues -- 0.98096 0.99008 0.99598 1.00425 1.00912 Alpha virt. eigenvalues -- 1.01220 1.01699 1.03119 1.03785 1.04343 Alpha virt. eigenvalues -- 1.05012 1.05529 1.06258 1.07398 1.08630 Alpha virt. eigenvalues -- 1.09320 1.10781 1.11079 1.12751 1.14756 Alpha virt. eigenvalues -- 1.16147 1.17692 1.18583 1.19269 1.19953 Alpha virt. eigenvalues -- 1.20955 1.21595 1.22450 1.23059 1.23714 Alpha virt. eigenvalues -- 1.24593 1.25334 1.27132 1.27852 1.28624 Alpha virt. eigenvalues -- 1.29065 1.29623 1.31642 1.32552 1.33839 Alpha virt. eigenvalues -- 1.34214 1.34602 1.36403 1.36854 1.38530 Alpha virt. eigenvalues -- 1.39163 1.40114 1.40868 1.41752 1.42370 Alpha virt. eigenvalues -- 1.42553 1.43610 1.43944 1.44338 1.44764 Alpha virt. eigenvalues -- 1.45196 1.45600 1.46049 1.47229 1.47669 Alpha virt. eigenvalues -- 1.48814 1.49826 1.50236 1.50874 1.51884 Alpha virt. eigenvalues -- 1.52693 1.54106 1.54599 1.55663 1.56614 Alpha virt. eigenvalues -- 1.58047 1.58306 1.59259 1.59708 1.61335 Alpha virt. eigenvalues -- 1.63067 1.64549 1.66519 1.68863 1.69970 Alpha virt. eigenvalues -- 1.71255 1.72702 1.74426 1.75017 1.77023 Alpha virt. eigenvalues -- 1.78689 1.79856 1.81509 1.82091 1.82365 Alpha virt. eigenvalues -- 1.83084 1.83622 1.84565 1.84859 1.86635 Alpha virt. eigenvalues -- 1.87132 1.87403 1.87881 1.88436 1.88649 Alpha virt. eigenvalues -- 1.89001 1.89904 1.91854 1.92365 1.92913 Alpha virt. eigenvalues -- 1.93972 1.94835 1.95837 1.96723 1.97961 Alpha virt. eigenvalues -- 1.98523 1.99034 1.99147 2.00445 2.00458 Alpha virt. eigenvalues -- 2.01070 2.01146 2.02021 2.02755 2.03504 Alpha virt. eigenvalues -- 2.04118 2.04620 2.04956 2.05115 2.06919 Alpha virt. eigenvalues -- 2.07440 2.08008 2.09377 2.10591 2.11979 Alpha virt. eigenvalues -- 2.12450 2.13234 2.13602 2.14043 2.15198 Alpha virt. eigenvalues -- 2.15571 2.16832 2.17643 2.18336 2.19202 Alpha virt. eigenvalues -- 2.19479 2.20018 2.21457 2.22446 2.23109 Alpha virt. eigenvalues -- 2.24108 2.25002 2.26776 2.28171 2.29396 Alpha virt. eigenvalues -- 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eigenvalues -- 2.97163 2.98778 2.98917 3.00878 3.01711 Alpha virt. eigenvalues -- 3.03602 3.05346 3.08602 3.11445 3.12265 Alpha virt. eigenvalues -- 3.13456 3.13934 3.15993 3.17533 3.19623 Alpha virt. eigenvalues -- 3.20925 3.25534 3.26152 3.27037 3.27262 Alpha virt. eigenvalues -- 3.30979 3.32601 3.33600 3.37808 3.38997 Alpha virt. eigenvalues -- 3.43332 3.43610 3.46258 3.47846 3.52594 Alpha virt. eigenvalues -- 3.54074 3.54764 3.55231 3.56920 3.59348 Alpha virt. eigenvalues -- 3.61291 3.62836 3.64160 3.85117 3.86198 Alpha virt. eigenvalues -- 3.91595 4.02484 4.08743 4.11658 4.13216 Alpha virt. eigenvalues -- 4.14565 4.15824 4.20013 4.20446 4.21287 Alpha virt. eigenvalues -- 4.23144 4.24907 4.28179 4.34130 4.37835 Alpha virt. eigenvalues -- 4.41721 4.43153 4.47196 4.48822 4.49062 Alpha virt. eigenvalues -- 4.49932 4.54286 4.58643 4.64801 4.70053 Alpha virt. eigenvalues -- 4.70270 4.81847 4.92746 4.97717 5.36116 Alpha virt. eigenvalues -- 5.75716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.374076 -0.000084 -0.000000 0.000009 0.000030 -0.088217 2 F -0.000084 9.093448 -0.000001 0.000016 -0.000445 -0.000001 3 F -0.000000 -0.000001 9.074553 0.000000 -0.000000 -0.000000 4 O 0.000009 0.000016 0.000000 8.224810 -0.005483 0.003427 5 N 0.000030 -0.000445 -0.000000 -0.005483 6.688328 0.000013 6 N -0.088217 -0.000001 -0.000000 0.003427 0.000013 6.862981 7 N -0.000001 -0.000003 -0.000000 -0.019365 0.272042 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000016 -0.076369 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002101 0.001766 0.000000 0.227720 -0.035518 -0.003000 11 C -0.059325 -0.007537 -0.000000 -0.061462 0.003479 -0.060420 12 C 0.002679 -0.004604 -0.000000 -0.042378 0.240956 -0.003717 13 C -0.000160 -0.061279 0.000023 -0.054606 -0.008200 0.000057 14 C 0.002820 0.000101 -0.000000 -0.003510 -0.000076 -0.006543 15 C 0.307179 0.000006 0.000000 -0.003470 0.000319 0.462449 16 C -0.000073 0.281203 0.003393 0.003147 -0.000316 -0.000000 17 C 0.000004 0.002873 0.003163 -0.006545 0.001020 0.000001 18 C -0.075258 0.000000 -0.000000 0.000324 -0.000004 0.429645 19 C -0.000001 -0.038808 -0.039577 -0.000052 -0.000036 0.000000 20 C -0.000000 -0.000006 -0.043014 0.001009 -0.000001 0.000000 21 C -0.000001 0.000026 0.000000 -0.000216 0.402225 -0.000000 22 C 0.312407 0.000000 0.000000 -0.000011 -0.000000 -0.111988 23 C -0.000000 0.002471 0.299422 -0.000014 0.000014 0.000000 24 C 0.004246 0.000000 -0.000000 0.000016 -0.000000 -0.064611 25 C 0.000000 -0.000000 0.000000 0.000256 -0.107661 -0.000000 26 C 0.000269 0.000000 0.000000 0.000000 0.000000 0.005085 27 C 0.000146 -0.000000 0.000000 -0.000074 0.000000 -0.009624 28 C -0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000112 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000833 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 -0.001600 0.015378 0.000000 0.003273 -0.000003 0.003929 33 H -0.001514 0.000161 0.000000 -0.000657 -0.036707 0.002381 34 H 0.001410 0.013680 0.000000 0.003503 -0.033180 0.000162 35 H 0.000240 -0.000002 -0.000000 0.007833 -0.000002 0.007261 36 H -0.000184 0.000009 0.000000 -0.000378 -0.000001 0.000288 37 H 0.001206 -0.000000 0.000000 0.000225 0.000001 -0.000400 38 H 0.000011 0.000002 0.000000 0.288504 -0.008267 0.000025 39 H 0.000000 -0.000019 -0.000021 0.020727 0.000063 -0.000000 40 H 0.000000 -0.000530 -0.001889 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001211 0.000003 -0.000001 0.000000 42 H -0.000000 0.000262 0.000000 0.000001 -0.042037 -0.000000 43 H -0.029842 0.000000 -0.000000 -0.000000 0.000000 0.004323 44 H 0.000000 -0.000000 0.000000 0.000005 0.004964 -0.000000 45 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000002 46 H 0.000137 -0.000000 -0.000000 0.000325 -0.000000 0.018166 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000001 0.000000 -0.000000 -0.002101 -0.059325 0.002679 2 F -0.000003 0.000001 0.000000 0.001766 -0.007537 -0.004604 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.019365 -0.000016 -0.000000 0.227720 -0.061462 -0.042378 5 N 0.272042 -0.076369 0.000000 -0.035518 0.003479 0.240956 6 N 0.000003 0.000000 -0.000000 -0.003000 -0.060420 -0.003717 7 N 6.794926 -0.064054 -0.000000 -0.000125 -0.000006 -0.054192 8 N -0.064054 6.710508 0.000000 -0.000158 0.000001 0.005062 9 N -0.000000 0.000000 6.656119 -0.000000 0.000000 0.000000 10 C -0.000125 -0.000158 -0.000000 4.899008 0.355877 0.341800 11 C -0.000006 0.000001 0.000000 0.355877 5.077953 -0.049811 12 C -0.054192 0.005062 0.000000 0.341800 -0.049811 5.002023 13 C -0.001193 -0.000356 -0.000000 0.275834 -0.061403 -0.064290 14 C -0.000001 -0.000000 -0.000000 -0.039466 0.363553 0.005041 15 C -0.000016 -0.000000 0.000000 -0.035058 0.319996 -0.008427 16 C -0.000018 -0.000049 0.000000 -0.052488 -0.000340 -0.004918 17 C 0.000734 -0.000085 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-0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000164 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 -0.000036 -0.000000 0.000006 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000116 -0.000000 -0.000000 0.000000 0.000000 43 H 0.501503 -0.000000 0.001811 -0.000011 -0.000001 0.000000 44 H -0.000000 0.529927 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001811 -0.000000 0.578561 -0.000136 -0.004837 0.000015 46 H -0.000011 -0.000000 -0.000136 0.559389 0.000014 -0.004826 47 H -0.000001 0.000000 -0.004837 0.000014 0.559261 -0.000138 48 H 0.000000 0.000000 0.000015 -0.004826 -0.000138 0.560179 Mulliken charges: 1 1 S 0.251479 2 F -0.298085 3 F -0.294841 4 O -0.586895 5 N -0.259147 6 N -0.452383 7 N -0.319107 8 N -0.490130 9 N -0.494265 10 C 0.244889 11 C -0.100635 12 C -0.072129 13 C 0.021097 14 C -0.311178 15 C 0.060003 16 C 0.312942 17 C -0.128763 18 C 0.246942 19 C -0.195387 20 C -0.147955 21 C 0.275646 22 C -0.342053 23 C 0.348639 24 C 0.091777 25 C 0.222030 26 C -0.136878 27 C -0.128485 28 C -0.094983 29 C -0.088819 30 C 0.079628 31 C 0.230593 32 H 0.125509 33 H 0.167573 34 H 0.154081 35 H 0.137305 36 H 0.116048 37 H 0.115662 38 H 0.336748 39 H 0.128711 40 H 0.141151 41 H 0.128532 42 H 0.168603 43 H 0.167573 44 H 0.144563 45 H 0.120395 46 H 0.132704 47 H 0.135929 48 H 0.135366 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.251479 2 F -0.298085 3 F -0.294841 4 O -0.250148 5 N -0.259147 6 N -0.452383 7 N -0.319107 8 N -0.490130 9 N -0.494265 10 C 0.244889 11 C 0.024875 12 C 0.249525 13 C 0.021097 14 C 0.057837 15 C 0.060003 16 C 0.312942 17 C -0.000052 18 C 0.246942 19 C -0.054236 20 C -0.019423 21 C 0.444249 22 C -0.174480 23 C 0.348639 24 C 0.091777 25 C 0.366593 26 C -0.016483 27 C 0.004219 28 C 0.040946 29 C 0.046547 30 C 0.079628 31 C 0.230593 Electronic spatial extent (au): = 17385.4648 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0335 Y= -3.1700 Z= 5.1770 Tot= 7.8858 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.5134 YY= -190.5756 ZZ= -167.3314 XY= -5.5500 XZ= 25.1137 YZ= -5.7906 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0399 YY= 11.8979 ZZ= 35.1420 XY= -5.5500 XZ= 25.1137 YZ= -5.7906 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -595.9106 YYY= 8.8140 ZZZ= -38.6728 XYY= 13.7987 XXY= -141.6798 XXZ= 218.6686 XZZ= -28.0882 YZZ= 16.3584 YYZ= -36.6552 XYZ= 23.5868 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25468.1002 YYYY= -3037.3174 ZZZZ= -1939.8179 XXXY= -745.5382 XXXZ= 1596.1225 YYYX= 364.1900 YYYZ= 48.3573 ZZZX= 23.3257 ZZZY= 157.4272 XXYY= -3888.1240 XXZZ= -3383.0120 YYZZ= -815.5019 XXYZ= 91.3867 YYXZ= 57.0402 ZZXY= -48.1408 N-N= 3.094485509298D+03 E-N=-1.038942595640D+04 KE= 1.781599501240D+03 This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Jun 12 21:14:36 2023. Job cpu time: 2 days 8 hours 5 minutes 36.5 seconds. Elapsed time: 0 days 14 hours 2 minutes 17.7 seconds. File lengths (MBytes): RWF= 399 Int= 0 D2E= 0 Chk= 29 Scr= 1